Gaussian 09 GINC-KIMIK6006 ACATAFFO preopt freq CLOSE EM64L-G09RevD.01 30-Jan-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(modredundant,calcfc,maxstep=3,loose) b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512,conver=5) 292.0633 1 1 AuxInfo=1/0/N:14,24,4,18,20,3,8,22,13,1,2,11,7,40;30,28;36,34/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HCHHHOHCHHHOHCHHHBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s13;s24;s24;s24;;s28;s28;s30;s30;s30;;s34;s34;s36;s36;s36;s22;/rC:.4305,1.1368,-.9784;1.5224,.6863,-.219;2.353,1.5997,.4428;.9818,3.4096,-.4244;3.1919,1.2581,1.0418;.7761,4.4737,-.494;1.572,-.7805,-.2439;-.3165,-.0056,-1.6177;-.1562,-.0417,-2.7;-1.3951,.0772,-1.4596;.3271,-1.2922,-.9564;.5821,-2.0186,-1.7354;-.7063,-1.9262,-.0757;-.7579,-1.6944,1.3046;.1818,-1.4385,1.7958;-1.347,-.5968,1.3433;-1.4258,-2.3345,1.8826;2.075,2.9619,.3326;2.7066,3.6822,.8439;.1523,2.4983,-1.0841;-.6986,2.8397,-1.6651;2.5384,-1.5545,.2633;3.4304,-1.1792,.7499;-1.7567,-2.7283,-.7524;-1.3471,-3.7475,-.8452;-2.6759,-2.7956,-.1658;-1.965,-2.3772,-1.7671;-1.9857,.6744,1.6885;-2.3096,1.1078,.8484;-1.0657,1.5531,2.3643;-1.5905,2.4648,2.6667;-.7176,1.0273,3.2554;-.2123,1.8099,1.7299;-2.9341,1.7119,-.5872;-3.0254,2.6776,-.5368;-4.2184,1.1339,-.8857;-4.9472,1.3431,-.0946;-4.5954,1.5033,-1.8448;-4.0606,.0554,-.9544;2.456,-3.4616,.1992; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-43122.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=brdeprotmeoh #p opt=(modredundant,calcfc,maxstep=3,loose) b3lyp genecp scrf=(solven 1/7=-1,8=3,10=4,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,6=5,7=512,8=3,13=1,38=5,53=9/2,8 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 1/7=-1,8=3,10=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=5,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/7=-1,8=3,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 preopt freq CLOSE B F 14 16 B F 16 28 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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 1 12 1 12 1 12 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 3 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 /mnt/data/applications/G09/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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 16 18 20 22 22 24 24 24 28 28 29 30 30 30 34 34 36 36 36 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 24 15 16 17 28 19 21 23 40 25 26 27 29 30 34 31 32 33 35 36 37 38 39 1.4042 1.5073 1.3936 1.4008 1.4678 1.0859 1.3946 1.0861 1.4031 1.3977 1.5229 1.338 1.0947 1.0932 1.5833 1.0953 1.4985 1.4006 1.4847 1.0907 1.2463 1.0908 1.464 1.0859 1.0855 1.0832 1.91 1.1022 1.0926 1.0938 0.9993 1.4405 1.678 1.0946 1.0916 1.0939 0.9713 1.4397 1.0957 1.0948 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 25 25 26 16 16 29 28 28 28 31 31 32 29 29 35 34 34 34 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 34 34 34 36 36 36 36 36 36 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 24 24 15 16 17 16 17 17 4 19 19 4 21 21 23 40 40 25 26 27 26 27 27 29 30 30 31 32 33 32 33 33 35 36 36 37 38 39 38 39 39 111.8144 120.6437 127.5389 120.4865 109.7365 129.7624 120.8997 118.7762 120.32 119.6575 119.7442 120.5977 108.4258 126.585 124.989 111.8238 111.7317 103.7254 106.8581 109.0582 113.7151 104.754 111.425 115.5247 109.6663 107.9977 107.3347 122.3128 116.6507 120.8348 116.8021 101.172 116.5889 100.7562 115.2502 102.1763 120.6379 119.6552 119.7053 118.8577 120.2901 120.8512 124.3795 122.2586 113.3608 105.9644 112.5682 112.5914 107.5076 106.8234 110.9563 108.6491 111.1993 109.6874 109.3539 107.0278 111.6793 109.176 109.8019 109.7363 110.3953 111.3957 109.0321 111.532 110.6919 106.2977 109.816 109.2752 109.1368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 14 28 14 28 16 29 16 29 28 34 28 34 1 1 1 1 -1 -1 -2 -2 187.3392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8897 189.5136 175.1674 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 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 24 24 24 11 11 11 14 14 14 13 13 15 15 17 17 16 16 30 30 16 16 16 29 29 29 29 29 29 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 24 24 24 24 24 24 28 28 28 28 28 28 34 34 34 34 30 30 30 30 30 30 36 36 36 36 36 36 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 40 23 40 7 12 13 7 12 13 7 12 13 14 24 14 24 14 24 15 16 17 15 16 17 25 26 27 25 26 27 29 30 29 30 29 30 35 36 35 36 31 32 33 31 32 33 37 38 39 37 38 39 179.2548 -2.0061 -0.1614 178.5777 -108.3975 131.8728 8.982 70.9691 -48.7606 -171.6514 0.2011 -179.4323 -179.1154 1.2512 179.241 -0.022 0.785 -178.478 -6.3191 173.4941 172.2674 -7.9195 0.1617 179.6878 -179.1057 0.4204 179.594 0.0682 -0.1216 -179.6474 -179.7766 -0.1453 -0.0613 179.5701 11.4588 129.9608 -107.2151 -168.3581 -49.8561 72.968 -1.1413 178.4618 178.6424 -1.7546 -12.0604 -131.7471 111.5865 107.2309 -12.4558 -129.1222 -133.6338 106.6796 -9.9868 19.934 -165.1912 -96.9292 77.9455 144.9004 -40.2249 -27.3964 80.838 -169.3295 157.939 -93.8266 16.006 87.4765 -155.282 -28.9521 -97.568 19.6736 146.0034 2.93 -119.4625 123.9751 1.5826 -118.9212 118.6863 -155.5637 83.2212 -32.9723 -154.1874 -176.2682 -58.1247 61.9947 63.5295 -178.327 -58.2076 59.8332 -177.5792 -59.1851 -62.2459 60.3417 178.7358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 217 240 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. Berny optimization. local minimum Step number 2 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00154 0.00184 0.00258 0.00357 0.00470 0.00680 0.00747 0.00954 0.01070 0.01295 0.01544 0.01701 0.01763 0.01902 0.02136 0.02150 0.02302 0.02419 0.02478 0.02533 0.02613 0.02793 0.02872 0.02974 0.03151 0.03680 0.04062 0.04255 0.04289 0.04389 0.04831 0.04882 0.04960 0.05284 0.05589 0.05944 0.06476 0.06532 0.06570 0.06767 0.06884 0.07065 0.07828 0.08361 0.09259 0.09919 0.10110 0.11185 0.11609 0.11869 0.12521 0.12534 0.12611 0.12934 0.13422 0.13479 0.13904 0.15573 0.16218 0.17213 0.18441 0.18580 0.18684 0.18892 0.19226 0.19344 0.19452 0.19674 0.20173 0.21214 0.22518 0.23625 0.25641 0.27045 0.28194 0.29324 0.31724 0.33089 0.33424 0.33583 0.33594 0.33731 0.33857 0.33876 0.34115 0.34458 0.34705 0.34761 0.34794 0.35152 0.35370 0.35452 0.35660 0.36203 0.36379 0.36508 0.36728 0.37031 0.37136 0.37573 0.39102 0.41887 0.41975 0.44825 0.44998 0.47099 0.49822 0.50337 0.51039 0.62362 1.05176 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.53329506e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.65371 2.84769 2.63361 2.64722 2.77628 2.05210 2.63533 2.05231 2.65150 2.64117 2.87895 2.52911 2.06875 2.06585 2.99081 2.06944 2.83156 2.64727 2.80540 2.06111 2.35515 2.06137 2.76654 2.05204 2.05126 2.04655 3.61452 2.08291 2.06462 2.06695 1.88818 2.72220 3.17198 2.06844 2.06287 2.06722 1.83541 2.72074 2.07055 2.06886 2.06366 1.95174 2.10577 2.22562 2.10274 1.91652 2.26364 2.11003 2.07305 2.10003 2.08839 2.08986 2.10493 1.88936 2.20714 2.18669 1.95192 1.95032 1.80983 1.86468 1.90330 1.98525 1.83095 1.94308 2.01469 1.91350 1.88452 1.87488 2.13456 2.03573 2.10932 2.03721 1.76859 2.03380 1.76057 2.01052 1.78371 2.10552 2.08843 2.08921 2.07435 2.09932 2.10949 2.16783 2.14132 1.97399 1.84812 1.96510 1.96498 1.87684 1.86449 1.93694 1.89712 1.94013 1.91451 1.90868 1.86795 1.94915 1.90552 1.91625 1.91533 1.92800 1.94448 1.90279 1.94658 1.93191 1.85548 1.91671 1.90704 1.90473 3.26848 3.17471 3.30927 3.05591 3.12944 -0.03559 -0.00279 3.11537 -1.89261 2.30102 0.15571 1.23883 -0.85073 -2.99603 0.00353 -3.13114 -3.12711 0.02141 3.12844 -0.00034 0.01550 -3.11328 -0.10808 3.03324 3.00726 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0.00013 0.00005 0.00012 0.00006 0.00003 0.00006 0.00006 0.00003 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00005 -0.00016 -0.00014 -0.00026 -0.00037 -0.00018 -0.00029 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 0.00028 0.00023 0.00018 0.00039 0.00034 0.00028 0.00009 0.00013 -0.00004 0.00001 -0.00020 -0.00023 -0.00016 -0.00021 -0.00024 -0.00017 -0.00016 -0.00019 -0.00012 -0.00054 -0.00040 -0.00054 -0.00040 -0.00050 -0.00036 0.00026 0.00018 0.00008 0.00012 0.00004 -0.00006 0.00006 0.00006 0.00005 0.00020 0.00019 0.00018 0.00039 0.00028 0.00040 0.00030 0.00045 0.00035 0.00000 0.00007 0.00007 0.00014 0.00054 0.00054 0.00052 0.00059 0.00059 0.00057 -0.00052 -0.00053 -0.00054 -0.00045 -0.00046 -0.00047 -0.00007 0.00005 0.00002 -0.00007 0.00001 0.00000 0.00003 0.00004 0.00011 0.00004 0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00010 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00023 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00005 -0.00006 0.00003 0.00000 -0.00002 0.00008 0.00000 -0.00008 -0.00003 0.00005 -0.00002 -0.00002 -0.00013 0.00015 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00006 -0.00001 -0.00005 0.00011 -0.00007 0.00000 -0.00004 0.00004 0.00001 -0.00008 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00007 -0.00005 -0.00004 0.00006 -0.00002 -0.00016 0.00026 -0.00009 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00012 0.00016 0.00002 0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00005 0.00003 -0.00005 -0.00007 0.00001 0.00003 0.00005 -0.00003 -0.00002 -0.00005 0.00002 -0.00014 -0.00019 -0.00008 0.00007 0.00012 0.00005 0.00010 0.00005 0.00002 0.00004 0.00007 0.00004 0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00007 -0.00005 -0.00013 -0.00011 -0.00023 -0.00029 -0.00017 -0.00023 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00004 0.00005 -0.00001 -0.00002 -0.00004 -0.00005 0.00024 0.00019 0.00013 0.00030 0.00025 0.00019 0.00008 0.00004 0.00001 -0.00003 -0.00017 -0.00019 -0.00014 -0.00018 -0.00020 -0.00015 -0.00013 -0.00016 -0.00010 -0.00035 -0.00023 -0.00039 -0.00026 -0.00035 -0.00022 0.00017 0.00015 0.00008 0.00004 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00015 0.00014 0.00014 0.00036 0.00026 0.00037 0.00027 0.00041 0.00031 -0.00008 -0.00002 -0.00001 0.00005 0.00042 0.00042 0.00040 0.00045 0.00045 0.00043 -0.00046 -0.00047 -0.00048 -0.00042 -0.00042 -0.00043 2.65364 2.84773 2.63363 2.64715 2.77629 2.05210 2.63536 2.05235 2.65161 2.64120 2.87901 2.52913 2.06874 2.06586 2.99079 2.06944 2.83165 2.64725 2.80538 2.06110 2.35515 2.06135 2.76654 2.05206 2.05126 2.04654 3.61454 2.08291 2.06461 2.06695 1.88816 2.72214 3.17220 2.06845 2.06288 2.06722 1.83540 2.72072 2.07056 2.06887 2.06366 1.95176 2.10582 2.22556 2.10276 1.91652 2.26361 2.11011 2.07305 2.09995 2.08836 2.08990 2.10491 1.88934 2.20701 2.18684 1.95191 1.95030 1.80981 1.86472 1.90331 1.98525 1.83092 1.94314 2.01467 1.91345 1.88463 1.87481 2.13456 2.03569 2.10937 2.03722 1.76851 2.03382 1.76058 2.01055 1.78368 2.10551 2.08849 2.08915 2.07431 2.09938 2.10947 2.16766 2.14157 1.97389 1.84810 1.96510 1.96500 1.87684 1.86449 1.93693 1.89700 1.94029 1.91453 1.90872 1.86799 1.94919 1.90549 1.91623 1.91528 1.92803 1.94443 1.90272 1.94659 1.93193 1.85553 1.91668 1.90702 1.90469 3.26849 3.17457 3.30908 3.05583 3.12950 -0.03547 -0.00274 3.11547 -1.89257 2.30104 0.15575 1.23889 -0.85069 -2.99598 0.00352 -3.13114 -3.12714 0.02139 3.12837 -0.00038 0.01537 -3.11339 -0.10831 3.03295 3.00709 -0.13483 0.00267 3.13602 -3.12617 0.00718 3.13446 0.00111 -0.00188 -3.13523 -3.13757 -0.00295 -0.00124 3.13338 0.19766 2.26593 -1.87414 -2.94361 -0.87533 1.26778 -0.02045 3.10885 3.12076 -0.03313 -0.20879 -2.29701 1.94869 1.87315 -0.21507 -2.25255 -2.33085 1.86411 -0.17337 0.35880 -2.87278 -1.68298 1.36862 2.53779 -0.69379 -0.48324 1.40936 -2.95521 2.75207 -1.63852 0.28010 1.52434 -2.71261 -0.50695 -1.70586 0.34038 2.54603 0.04961 -2.08643 2.16236 0.02632 -2.07744 2.06970 -2.71989 1.44704 -0.58030 -2.69656 -3.08383 -1.02175 1.07476 1.10079 -3.12032 -1.02381 1.04747 -3.09613 -1.02972 -1.08477 1.05482 3.12122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.001737 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.071640e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 16 18 20 22 22 24 24 24 28 28 29 30 30 30 34 34 36 36 36 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 24 15 16 17 28 19 21 23 40 25 26 27 29 30 34 31 32 33 35 36 37 38 39 1.4043 1.5069 1.3936 1.4009 1.4691 1.0859 1.3946 1.086 1.4031 1.3976 1.5235 1.3383 1.0947 1.0932 1.5827 1.0951 1.4984 1.4009 1.4846 1.0907 1.2463 1.0908 1.464 1.0859 1.0855 1.083 1.9127 1.1022 1.0925 1.0938 0.9992 1.4405 1.6785 1.0946 1.0916 1.0939 0.9713 1.4398 1.0957 1.0948 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 25 25 26 16 16 29 28 28 28 31 31 32 29 29 35 34 34 34 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 34 34 34 36 36 36 36 36 36 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 24 24 15 16 17 16 17 17 4 19 19 4 21 21 23 40 40 25 26 27 26 27 27 29 30 30 31 32 33 32 33 33 35 36 36 37 38 39 38 39 39 111.8267 120.6519 127.5189 120.4779 109.8087 129.6968 120.8958 118.7772 120.323 119.6558 119.7399 120.6037 108.2521 126.4597 125.2882 111.8366 111.7452 103.6957 106.8384 109.0512 113.7462 104.9056 111.3303 115.4331 109.6358 107.9752 107.423 122.3013 116.6385 120.8554 116.7235 101.3327 116.528 100.873 115.1944 102.1989 120.6376 119.658 119.7027 118.8513 120.2823 120.8651 124.2073 122.6885 113.101 105.8893 112.5922 112.585 107.535 106.8271 110.9786 108.6968 111.1613 109.6932 109.3595 107.0259 111.6781 109.1783 109.7933 109.7403 110.4662 111.4103 109.0219 111.5309 110.6901 106.311 109.8194 109.2651 109.1332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 14 28 14 16 29 16 28 34 28 1 1 1 -1 -1 -2 187.2698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8976 189.6074 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 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 24 24 24 11 11 11 14 14 14 13 13 15 15 17 17 16 16 30 30 16 16 16 29 29 29 29 29 29 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 34 34 34 34 34 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 24 24 24 24 24 24 28 28 28 28 28 28 34 34 34 34 30 30 30 30 30 30 36 36 36 36 36 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 40 23 40 7 12 13 7 12 13 7 12 13 14 24 14 24 14 24 15 16 17 15 16 17 25 26 27 25 26 27 29 30 29 30 29 30 35 36 35 36 31 32 33 31 32 33 37 38 39 37 38 179.3036 -2.039 -0.16 178.4974 -108.4387 131.8387 8.9217 70.9795 -48.7431 -171.6601 0.2021 -179.4013 -179.1702 1.2265 179.2465 -0.0193 0.8882 -178.3776 -6.1927 173.7918 172.3035 -7.712 0.1525 179.6811 -179.1176 0.411 179.5903 0.0619 -0.1099 -179.6383 -179.7686 -0.1677 -0.0687 179.5323 11.311 129.8173 -107.3877 -168.6737 -50.1674 72.6276 -1.1762 178.1219 178.8057 -1.8961 -11.953 -131.5979 111.6597 107.334 -12.3108 -129.0533 -133.5405 106.8147 -9.9278 20.5781 -164.5854 -96.4053 78.4312 145.4248 -39.7387 -27.6972 80.7416 -169.3259 157.6799 -93.8813 16.0512 87.3367 -155.422 -29.0475 -97.7472 19.4941 145.8686 2.8221 -119.5583 123.8727 1.4923 -119.0523 118.5672 -155.8338 82.91 -33.248 -154.5041 -176.7141 -58.5659 61.5565 63.0446 -178.8072 -58.6847 60.042 -177.3681 -58.9715 -62.1288 60.4611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 7 8 11 13 14 18 20 22 24 30 36 5 6 9 10 12 15 16 17 19 21 23 25 26 27 29 31 32 33 35 37 38 39 28 34 6-31G* 40 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 40 40 40 1.00e+00 60 F Grimme-D3 -0.0483428838 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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 0 292.0633 AuxInfo=1/0/N:14,24,4,18,20,3,8,22,13,1,2,11,7,40;30,28;36,34/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HCHHHOHCHHHOHCHHHBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s13;s24;s24;s24;;s28;s28;s30;s30;s30;;s34;s34;s36;s36;s36;s22;/rC:.4305,1.1368,-.9784;1.5224,.6863,-.219;2.353,1.5997,.4428;.9818,3.4096,-.4244;3.1919,1.2581,1.0418;.7761,4.4737,-.494;1.572,-.7805,-.2439;-.3166,-.0056,-1.6177;-.1562,-.0417,-2.7;-1.3951,.0772,-1.4596;.3271,-1.2922,-.9564;.5821,-2.0186,-1.7354;-.7063,-1.9262,-.0757;-.7579,-1.6944,1.3046;.1818,-1.4385,1.7958;-1.347,-.5968,1.3433;-1.4258,-2.3345,1.8826;2.075,2.9619,.3326;2.7066,3.6822,.8439;.1523,2.4983,-1.0841;-.6986,2.8397,-1.6652;2.5384,-1.5544,.2633;3.4304,-1.1792,.7499;-1.7567,-2.7283,-.7524;-1.3471,-3.7475,-.8452;-2.6759,-2.7956,-.1658;-1.965,-2.3772,-1.7671;-1.9857,.6745,1.6885;-2.3096,1.1078,.8484;-1.0657,1.5531,2.3643;-1.5906,2.4648,2.6667;-.7176,1.0273,3.2554;-.2123,1.8099,1.7299;-2.9341,1.7119,-.5872;-3.0254,2.6776,-.5368;-4.2184,1.1339,-.8856;-4.9472,1.3431,-.0946;-4.5954,1.5033,-1.8448;-4.0606,.0554,-.9544;2.456,-3.4616,.1992; 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5.459183 6.513364 7.338351 6.300292 8.233865 6.549348 6.864807 5.054053 5.616431 4.004210 5.957709 6.670779 5.355772 5.359765 6.134187 4.334653 5.462974 7.234496 8.075802 5.328991 4.773254 8.041769 8.794698 5.218406 6.285160 4.729388 5.055662 3.523394 2.813409 4.604560 4.494208 5.406672 5.104348 2.105072 2.380289 1.095686 0.000000 5.117247 6.388272 7.325736 6.075424 8.318822 6.299820 6.771396 4.537705 4.764676 3.520366 5.725585 6.252956 5.476962 5.901651 6.685261 5.009800 6.217041 7.179668 8.095389 4.918560 4.130346 8.045592 8.851851 5.214238 6.258330 5.005637 4.690825 4.470168 3.555109 5.495537 5.505736 6.425394 5.670392 2.094106 2.357490 1.094795 1.792354 0.000000 4.619500 5.667799 6.747419 6.084569 7.622304 6.573519 5.737816 3.795781 4.265248 2.706051 4.583960 5.135109 3.990533 4.362145 5.267180 3.609938 4.547401 6.915968 7.892666 4.874214 4.423707 6.900546 7.778509 3.621719 4.677091 3.273679 3.313869 3.414292 2.723569 4.712965 5.000078 5.460507 5.009487 2.036810 2.849915 1.092041 1.783998 1.781813 0.000000 5.174217 4.279706 5.069291 7.062290 4.845783 8.147722 2.866133 4.808816 5.213246 5.505979 3.272345 3.083117 3.540375 3.842764 3.445975 4.911647 4.385300 6.438403 7.176376 6.529254 7.303738 1.912719 2.541033 4.390404 3.957496 5.194661 4.971574 6.264431 6.652295 6.511622 7.600565 6.306345 6.110525 7.533680 8.286767 8.191454 8.846504 8.877496 7.506365 0.000000 0.4333917 0.2125293 0.1701286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 311 311 312 312 MxSgAt= 40 MxSgA2= 40. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 312 312 MxSgAt= 40 MxSgA2= 40. 1 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926149 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=972133208. 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= 43660 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.39D-01 1.52D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 4.12D-02 5.04D-02. 117 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.44D-04 3.37D-03. 117 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.05D-06 1.27D-04. 117 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.33D-09 4.21D-06. 78 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 9.75D-13 7.14D-08. 4 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 8.48D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 667 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 254.793 -36.210 385.060 47.748 8.072 227.053 -2.79195197e+00 4.53245620e-01 -2.06214157e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 6 6 6 1 1 6 6 1 1 6 1 6 6 1 1 1 6 1 6 1 6 1 6 1 1 1 8 1 6 1 1 1 8 1 6 1 1 1 35 -0.000140357 0.000054571 -0.000110119 -0.000322033 0.000372996 -0.000166328 0.000085766 0.000037474 0.000067085 -0.000024270 -0.000065318 -0.000011583 0.000002037 -0.000059653 -0.000006218 0.000003656 -0.000011909 0.000018389 0.000250570 -0.000610635 0.000152602 -0.000142029 -0.000012230 0.000071302 0.000008017 0.000010947 0.000002525 0.000005777 0.000070024 -0.000024649 -0.000671048 0.001077772 -0.000423253 0.000049250 0.000210007 -0.000027049 0.000163160 -0.000095525 0.000112929 -0.000135193 0.000389025 0.000036486 0.000018305 -0.000165858 -0.000068470 0.000029941 -0.000209140 -0.000047847 0.000029367 -0.000032790 -0.000034518 0.000027491 -0.000050752 0.000042373 -0.000002355 -0.000017862 0.000015299 0.000006032 0.000032859 0.000008110 -0.000000020 0.000003259 0.000009356 0.000269132 0.000356027 -0.000055545 -0.000124160 -0.000071127 -0.000007961 -0.000000552 -0.000071015 -0.000079770 0.000052331 0.000058258 0.000023013 0.000002411 0.000025632 -0.000012412 -0.000011314 0.000016003 0.000001691 -0.000049983 0.000119573 0.000015459 0.000008445 -0.000010267 0.000034067 -0.000030232 -0.000014975 -0.000002782 0.000006328 -0.000002504 0.000012334 0.000002205 -0.000015424 -0.000000165 -0.000000864 -0.000006116 0.000015043 0.000000695 0.000016181 -0.000005439 -0.000001526 0.000000696 0.000010407 -0.000009480 -0.000005874 -0.000003922 0.000003905 0.000002733 0.000002040 0.000004069 0.000009569 0.000003448 0.000003441 0.000008411 -0.000001640 0.000633084 -0.001343039 0.000435710 0.001343039 0.000216458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.254874368269 -748.255031845485 -0.000157477217 -748.255031516448 0.000000329037 -748.255034755421 -0.000003238973 -748.255034755 4 7.346272363586e+02 -4.456130025920e+03 1.603262916414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=968919720. IVT= 320675 IEndB= 320675 NGot= 5502926848 MDV= 4549486544 LenX= 4549486544 LenY= 4549388134 Requested convergence on RMS density matrix=1.00D-05 within 128 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. 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= 43660 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT5300.100S 2024-01-30T10:09:32.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 11 13 14 18 20 22 24 28 30 34 36 40 C C C C C C C C C C C C C O C O C Br 0.095834 0.109045 -0.029059 0.020003 0.176387 0.023743 -0.048220 0.306513 0.191271 0.014823 -0.036570 -0.096415 0.136493 -0.184639 0.298259 -0.201534 0.310415 -0.086350 1.00000 -10.24507 -10.24259 -10.23375 -10.22340 -10.22222 -10.21785 -10.21722 -10.21481 -10.20925 -10.20722 -10.20604 -10.20574 -1.06672 -1.05121 -0.92046 -0.87897 -0.84551 -0.82003 -0.78401 -0.75635 -0.74966 -0.73695 -0.71439 -0.71040 -0.67740 -0.64945 -0.60488 -0.59335 -0.56612 -0.55508 -0.53889 -0.52865 -0.52311 -0.50680 -0.50601 -0.48844 -0.47080 -0.47018 -0.46893 -0.46278 -0.46122 -0.45658 -0.45159 -0.43264 -0.42411 -0.42370 -0.41501 -0.40623 -0.40022 -0.39369 -0.38591 -0.38058 -0.36617 -0.35993 -0.35402 -0.35204 -0.31821 -0.31097 -0.30669 -0.30433 -0.27065 -0.24213 -0.12021 -0.06386 -0.02648 -0.01374 0.02283 0.03206 0.06097 0.08812 0.09140 0.09273 0.10524 0.10883 0.11278 0.11894 0.12216 0.12814 0.13498 0.14275 0.14624 0.15008 0.15377 0.15515 0.15917 0.16038 0.16843 0.17337 0.18513 0.19258 0.19968 0.20531 0.20816 0.22547 0.24206 0.24422 0.25965 0.27835 0.29299 0.29663 0.32488 0.32898 0.34656 0.37473 0.42923 0.43993 0.44862 0.45789 0.46325 0.46832 0.48117 0.48788 0.48870 0.49780 0.50603 0.51502 0.51988 0.52623 0.52979 0.53812 0.53950 0.54723 0.55113 0.55452 0.56173 0.57204 0.58101 0.58610 0.58810 0.59754 0.60457 0.61027 0.61531 0.62643 0.63999 0.65366 0.66605 0.67600 0.67936 0.68581 0.70321 0.70497 0.73924 0.74319 0.75054 0.76827 0.78285 0.78895 0.79409 0.81230 0.81440 0.81713 0.82445 0.83021 0.83883 0.84488 0.84788 0.85010 0.85744 0.86628 0.87130 0.88421 0.88947 0.89576 0.89658 0.90429 0.90601 0.91455 0.93069 0.94339 0.95302 0.95771 0.96768 0.97827 0.99421 1.00629 1.01444 1.02961 1.03947 1.05614 1.07868 1.09344 1.09541 1.10024 1.12590 1.15213 1.15432 1.17440 1.20885 1.21800 1.23101 1.25429 1.27985 1.28665 1.30318 1.33237 1.34875 1.38152 1.39614 1.40688 1.43167 1.44048 1.45721 1.47243 1.47571 1.48301 1.48858 1.49852 1.52383 1.53602 1.58114 1.63626 1.66319 1.67499 1.68515 1.69821 1.71874 1.73263 1.74577 1.75423 1.76893 1.78573 1.80455 1.81635 1.83786 1.86800 1.89468 1.90234 1.90864 1.91503 1.92300 1.95302 1.97104 1.98156 1.99319 1.99408 2.00524 2.02905 2.03979 2.05445 2.06154 2.07714 2.08418 2.11059 2.11548 2.12101 2.13443 2.14939 2.18619 2.19883 2.22119 2.23081 2.23368 2.24194 2.26512 2.27132 2.29251 2.29952 2.30286 2.32352 2.33015 2.33159 2.34085 2.35762 2.37877 2.40519 2.43210 2.44953 2.47192 2.49581 2.53842 2.56565 2.58727 2.60621 2.63583 2.66010 2.66276 2.70496 2.75444 2.76293 2.77081 2.80096 2.80703 2.82766 2.87936 2.92324 2.98709 3.20948 3.41473 19.17520 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 C C C C H H C C H H C H C C H H H C H C H C H C H H H O H C H H H O H C H H H Br 0.095846 0.108166 -0.188952 -0.137331 0.160068 0.157064 0.177649 -0.382976 0.207037 0.199960 -0.267722 0.219641 0.306425 -0.604874 0.229569 0.340136 0.226077 -0.143731 0.158622 -0.188027 0.151857 -0.315233 0.217776 -0.527538 0.239233 0.212310 0.212793 -0.664532 0.479932 -0.241425 0.178966 0.182733 0.178026 -0.648813 0.447370 -0.218258 0.172982 0.177973 0.177685 -0.086486 1.00000 -2.80272267e+00 4.55853823e-01 -2.11218584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1238 1.1587 -0.5369 7.2374 -85.9337 -85.2531 -106.3586 -0.9404 9.5039 3.8432 6.5814 7.2620 -13.8434 -0.9404 9.5039 3.8432 -123.9229 59.3312 9.7444 -66.5103 52.8527 -5.2139 -23.4200 9.8198 -2.7423 9.9444 -2492.9580 -2901.4483 -837.9665 222.7619 76.0734 326.3480 33.7693 -58.2650 32.5777 -913.8004 -630.1535 -679.4839 -4.2137 7.0293 98.4551 0 -748.2550348 1.634E-6 4.756E-5 4.8931282,5.3991258,-10.292254,-0.6991468,7.0658807,2.8573126 C01 [X(C15H22Br1O2)] -2.4540651 -0.0006036 -0.1683581 0.000040616 -0.000006122 0.000030554 0.000001131 0.000026098 0.000007389 -0.000015394 -0.000056397 -0.000007651 -0.000018799 0.000014529 -0.000001009 0.000001214 -0.000005382 0.000007452 0.000007540 0.000014513 0.000022344 0.000005201 0.000019873 -0.000001773 -0.000002043 0.000002575 -0.000015523 0.000000053 0.000013116 -0.000000063 -0.000003531 0.000010234 -0.000000660 -0.000004486 0.000012244 -0.000026579 -0.000010740 0.000011485 -0.000014209 -0.000029043 -0.000010280 0.000009504 -0.000099564 0.000171346 -0.000003142 -0.000007351 -0.000011203 -0.000010692 0.000183387 -0.000363618 -0.000057380 -0.000000910 -0.000003495 -0.000017289 0.000040131 -0.000017632 0.000039877 0.000006727 -0.000000064 0.000020872 -0.000018747 -0.000004107 -0.000008331 0.000010042 0.000011952 0.000015620 -0.000002032 -0.000010317 -0.000011954 -0.000009580 -0.000009779 -0.000008024 -0.000003789 0.000008870 -0.000013661 -0.000005702 0.000006726 -0.000021136 -0.000002567 0.000005499 -0.000018939 -0.000004815 0.000011321 -0.000015894 -0.000075520 0.000176317 0.000057095 0.000001696 -0.000002920 0.000006417 -0.000017900 -0.000023612 -0.000004970 0.000005968 -0.000010436 0.000012593 0.000003628 -0.000014249 0.000004834 0.000005100 -0.000007274 0.000009255 0.000001433 0.000006795 0.000002136 -0.000003265 0.000006621 0.000009673 0.000015795 0.000019728 0.000009000 -0.000001487 0.000007277 0.000004790 -0.000000941 0.000015446 0.000003067 -0.000004350 0.000006630 -0.000004226 0.000012897 -0.000022308 -0.000009369 292.0633 AuxInfo=1/0/N:14,24,4,18,20,3,8,22,13,1,2,11,7,40;30,28;36,34/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HCHHHOHCHHHOHCHHHBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s13;s24;s24;s24;;s28;s28;s30;s30;s30;;s34;s34;s36;s36;s36;s22;/rC:.431,1.1382,-.9757;1.5255,.6839,-.2222;2.3601,1.5945,.4386;.9876,3.4085,-.4178;3.2011,1.2501,1.033;.783,4.4731,-.4835;1.5733,-.7842,-.2489;-.3212,-.0009,-1.6141;-.1665,-.0346,-2.6973;-1.3988,.0832,-1.4505;.3241,-1.2894,-.9598;.5763,-2.0126,-1.7425;-.7062,-1.925,-.0767;-.7582,-1.6885,1.303;.1821,-1.4318,1.7925;-1.3501,-.5924,1.3415;-1.4234,-2.33,1.8826;2.0834,2.9573,.3334;2.718,3.6754,.8441;.1541,2.5003,-1.0765;-.6992,2.8443,-1.6526;2.5401,-1.5578,.2589;3.4307,-1.179,.745;-1.7534,-2.7331,-.7507;-1.3376,-3.7498,-.8425;-2.6715,-2.8047,-.1628;-1.9645,-2.3846,-1.7658;-1.9898,.6783,1.6869;-2.3146,1.1121,.8474;-1.0698,1.5569,2.3628;-1.5928,2.4718,2.6587;-.7275,1.034,3.2578;-.2128,1.808,1.731;-2.9414,1.7149,-.5883;-3.0381,2.6801,-.5378;-4.2221,1.1301,-.8892;-4.9539,1.337,-.1004;-4.5983,1.4961,-1.8499;-4.0591,.0523,-.9558;2.4671,-3.4685,.2096; Gaussian 09 GINC-KIMIK6006 ACATAFFO opt freq EM64L-G09RevD.01 30-Jan-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP genecp EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) gfinput gfprint 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 0 292.0633 AuxInfo=1/0/N:14,24,4,18,20,3,8,22,13,1,2,11,7,40;30,28;36,34/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HCHHHOHCHHHOHCHHHBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s13;s24;s24;s24;;s28;s28;s30;s30;s30;;s34;s34;s36;s36;s36;s22;/rC:.431,1.1382,-.9757;1.5255,.6839,-.2222;2.3601,1.5945,.4386;.9876,3.4085,-.4178;3.2011,1.2501,1.033;.783,4.4731,-.4835;1.5733,-.7842,-.2489;-.3212,-.0009,-1.6141;-.1665,-.0346,-2.6973;-1.3988,.0832,-1.4505;.3241,-1.2894,-.9598;.5763,-2.0126,-1.7425;-.7062,-1.925,-.0767;-.7582,-1.6885,1.303;.1821,-1.4318,1.7925;-1.3501,-.5924,1.3415;-1.4234,-2.33,1.8826;2.0834,2.9573,.3334;2.718,3.6754,.8441;.1541,2.5003,-1.0765;-.6992,2.8443,-1.6526;2.5401,-1.5578,.2589;3.4307,-1.179,.745;-1.7534,-2.7331,-.7507;-1.3376,-3.7498,-.8425;-2.6715,-2.8047,-.1628;-1.9645,-2.3846,-1.7658;-1.9898,.6783,1.6869;-2.3146,1.1121,.8474;-1.0698,1.5569,2.3628;-1.5928,2.4718,2.6587;-.7275,1.034,3.2578;-.2128,1.808,1.731;-2.9414,1.7149,-.5883;-3.0381,2.6801,-.5378;-4.2221,1.1301,-.8892;-4.9539,1.337,-.1004;-4.5983,1.4961,-1.8499;-4.0591,.0523,-.9558;2.4671,-3.4685,.2096; nprocshared=20 mem=41GB chk=brdeprotmeoh #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geo 1/5=1,8=9,10=4,11=1,14=-1,18=120,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2201,71=2,72=9,74=-5,116=-2,124=31,140=1/1,2,3 4/5=1/1 5/5=2,7=512,8=3,13=1,38=6,53=9/2,8 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=9,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/5=1,8=9,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq Redundant internal coordinates found in file. B A 14 16 B A 16 28 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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 1 12 1 12 1 12 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 (Enter /mnt/data/applications/G09/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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 16 18 20 22 22 24 24 24 28 28 29 30 30 30 34 34 36 36 36 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 24 15 16 17 28 19 21 23 40 25 26 27 29 30 34 31 32 33 35 36 37 38 39 1.4043 1.5069 1.3936 1.4009 1.4691 1.0859 1.3946 1.086 1.4031 1.3976 1.5235 1.3383 1.0947 1.0932 1.5827 1.0951 1.4984 1.4009 1.4846 1.0907 1.2463 1.0908 1.464 1.0859 1.0855 1.083 1.9127 1.1022 1.0925 1.0938 0.9992 1.4405 1.6785 1.0946 1.0916 1.0939 0.9713 1.4398 1.0957 1.0948 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 25 25 26 16 16 29 28 28 28 31 31 32 29 29 35 34 34 34 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 34 34 34 36 36 36 36 36 36 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 24 24 15 16 17 16 17 17 4 19 19 4 21 21 23 40 40 25 26 27 26 27 27 29 30 30 31 32 33 32 33 33 35 36 36 37 38 39 38 39 39 111.8267 120.6519 127.5189 120.4779 109.8087 129.6968 120.8958 118.7772 120.323 119.6558 119.7399 120.6037 108.2521 126.4597 125.2882 111.8366 111.7452 103.6957 106.8384 109.0512 113.7462 104.9056 111.3303 115.4331 109.6358 107.9752 107.423 122.3013 116.6385 120.8554 116.7235 101.3327 116.528 100.873 115.1944 102.1989 120.6376 119.658 119.7027 118.8513 120.2823 120.8651 124.2073 122.6885 113.101 105.8893 112.5922 112.585 107.535 106.8271 110.9786 108.6968 111.1613 109.6932 109.3595 107.0259 111.6781 109.1783 109.7933 109.7403 110.4662 111.4103 109.0219 111.5309 110.6901 106.311 109.8194 109.2651 109.1332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 14 28 14 28 16 29 16 29 28 34 28 34 1 1 1 1 -1 -1 -2 -2 187.2698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8976 189.6074 175.0906 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 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 24 24 24 11 11 11 14 14 14 13 13 15 15 17 17 16 16 30 30 16 16 16 29 29 29 29 29 29 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 24 24 24 24 24 24 28 28 28 28 28 28 34 34 34 34 30 30 30 30 30 30 36 36 36 36 36 36 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 40 23 40 7 12 13 7 12 13 7 12 13 14 24 14 24 14 24 15 16 17 15 16 17 25 26 27 25 26 27 29 30 29 30 29 30 35 36 35 36 31 32 33 31 32 33 37 38 39 37 38 39 179.3036 -2.039 -0.16 178.4974 -108.4387 131.8387 8.9217 70.9795 -48.7431 -171.6601 0.2021 -179.4013 -179.1702 1.2265 179.2465 -0.0193 0.8882 -178.3776 -6.1927 173.7918 172.3035 -7.712 0.1525 179.6811 -179.1176 0.411 179.5903 0.0619 -0.1099 -179.6383 -179.7686 -0.1677 -0.0687 179.5323 11.311 129.8173 -107.3877 -168.6737 -50.1674 72.6276 -1.1762 178.1219 178.8057 -1.8961 -11.953 -131.5979 111.6597 107.334 -12.3108 -129.0533 -133.5405 106.8147 -9.9278 20.5781 -164.5854 -96.4053 78.4312 145.4248 -39.7387 -27.6972 80.7416 -169.3259 157.6799 -93.8813 16.0512 87.3367 -155.422 -29.0475 -97.7472 19.4941 145.8686 2.8221 -119.5583 123.8727 1.4923 -119.0523 118.5672 -155.8338 82.91 -33.248 -154.5041 -176.7141 -58.5659 61.5565 63.0446 -178.8072 -58.6847 60.042 -177.3681 -58.9715 -62.1288 60.4611 178.8577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 217 240 Berny optimization. saddle point Step number 3 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00916 0.00051 0.00156 0.00197 0.00258 0.00417 0.00475 0.00662 0.00748 0.00950 0.01068 0.01282 0.01533 0.01700 0.01758 0.01897 0.02126 0.02140 0.02295 0.02401 0.02523 0.02592 0.02661 0.02793 0.02869 0.02950 0.03269 0.03668 0.04031 0.04219 0.04244 0.04366 0.04766 0.04852 0.04996 0.05283 0.05578 0.05937 0.06477 0.06532 0.06571 0.06757 0.06998 0.07068 0.07767 0.08360 0.09198 0.09876 0.10060 0.11180 0.11585 0.11848 0.12479 0.12521 0.12612 0.12814 0.13420 0.13555 0.13918 0.15471 0.16207 0.17091 0.17415 0.18373 0.18587 0.18660 0.18876 0.19163 0.19335 0.19466 0.19563 0.20131 0.21220 0.22372 0.23351 0.25171 0.26710 0.27830 0.29054 0.31207 0.33034 0.33363 0.33513 0.33588 0.33741 0.33811 0.33858 0.34100 0.34445 0.34708 0.34752 0.34767 0.35099 0.35283 0.35372 0.35652 0.36196 0.36348 0.36491 0.36692 0.36904 0.37164 0.37304 0.39004 0.41889 0.41984 0.44797 0.44905 0.47093 0.49687 0.50317 0.50990 0.62047 1.05145 1.543110952e-11 0.00000000e+00 Linear search 1 2 0.00005770 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.65374 2.84777 2.63367 2.64715 2.77648 2.05209 2.63536 2.05235 2.65159 2.64126 2.87915 2.52914 2.06880 2.06583 2.99000 2.06949 2.83274 2.64500 2.80616 2.06100 2.36329 2.06126 2.74951 2.05205 2.05130 2.04653 3.61452 2.08271 2.06459 2.06705 1.88919 2.72299 3.16602 2.06822 2.06278 2.06701 1.83542 2.72089 2.07052 2.06881 2.06362 1.95152 2.10572 2.22590 2.10280 1.91638 2.26371 2.11008 2.07307 2.09996 2.08838 2.08989 2.10490 1.88921 2.20663 2.18734 1.95137 1.95029 1.81000 1.86481 1.90383 1.98499 1.83077 1.94258 2.01438 1.91377 1.88611 1.87415 2.13494 2.03494 2.10978 2.03906 1.76646 2.03548 1.75797 2.01153 1.78143 2.10551 2.08850 2.08914 2.07437 2.09941 2.10938 2.16756 2.14178 1.97379 1.84902 1.96507 1.96454 1.87732 1.86439 1.93627 1.89726 1.94059 1.91522 1.90772 1.86779 1.94882 1.90596 1.91688 1.91572 1.92897 1.94570 1.90299 1.94652 1.93171 1.85543 1.91680 1.90720 1.90479 3.27004 3.17308 3.30992 3.05686 3.12926 -0.03575 -0.00295 3.11522 -1.89167 2.30220 0.15711 1.23975 -0.84957 -2.99466 0.00359 -3.13113 -3.12703 0.02144 3.12843 -0.00022 0.01548 -3.11317 -0.10923 3.03171 3.00612 -0.13612 0.00268 3.13599 -3.12604 0.00726 3.13437 0.00108 -0.00204 -3.13534 -3.13753 -0.00285 -0.00112 3.13356 0.19936 2.26764 -1.87400 -2.94160 -0.87332 1.26823 -0.02032 3.10929 3.12052 -0.03306 -0.21060 -2.29825 1.94724 1.87105 -0.21659 -2.25429 -2.33264 1.86290 -0.17480 0.35643 -2.87472 -1.68601 1.36602 2.53396 -0.69719 -0.47853 1.41044 -2.95739 2.75639 -1.63783 0.27752 1.51865 -2.71718 -0.51283 -1.71112 0.33624 2.54058 0.05128 -2.08660 2.16436 0.02648 -2.07566 2.06964 -2.71805 1.44670 -0.57812 -2.69656 -3.07819 -1.01621 1.08050 1.10544 -3.11576 -1.01905 1.04940 -3.09425 -1.02791 -1.08505 1.05449 3.12083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00005 -0.00010 -0.00010 0.00006 0.00007 0.00006 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 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 -0.00001 -0.00001 0.00008 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00005 -0.00010 -0.00010 0.00006 0.00007 0.00006 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65374 2.84777 2.63367 2.64715 2.77648 2.05209 2.63536 2.05235 2.65159 2.64126 2.87916 2.52914 2.06880 2.06583 2.99000 2.06949 2.83274 2.64501 2.80616 2.06100 2.36328 2.06126 2.74952 2.05205 2.05130 2.04653 3.61452 2.08271 2.06459 2.06705 1.88919 2.72299 3.16603 2.06822 2.06278 2.06701 1.83542 2.72089 2.07052 2.06881 2.06362 1.95153 2.10572 2.22590 2.10280 1.91638 2.26371 2.11008 2.07307 2.09996 2.08838 2.08989 2.10490 1.88922 2.20663 2.18734 1.95137 1.95029 1.81000 1.86481 1.90383 1.98499 1.83077 1.94258 2.01439 1.91377 1.88611 1.87415 2.13494 2.03494 2.10977 2.03906 1.76646 2.03548 1.75795 2.01153 1.78143 2.10551 2.08850 2.08914 2.07437 2.09941 2.10938 2.16756 2.14178 1.97379 1.84902 1.96507 1.96454 1.87731 1.86439 1.93627 1.89727 1.94054 1.91523 1.90772 1.86779 1.94882 1.90596 1.91688 1.91571 1.92897 1.94570 1.90298 1.94652 1.93171 1.85543 1.91680 1.90720 1.90479 3.27003 3.17307 3.31000 3.05680 3.12927 -0.03575 -0.00295 3.11521 -1.89169 2.30218 0.15709 1.23973 -0.84958 -2.99467 0.00359 -3.13113 -3.12703 0.02143 3.12843 -0.00022 0.01548 -3.11316 -0.10922 3.03173 3.00614 -0.13610 0.00268 3.13598 -3.12604 0.00726 3.13437 0.00108 -0.00204 -3.13534 -3.13753 -0.00285 -0.00112 3.13356 0.19933 2.26761 -1.87403 -2.94162 -0.87334 1.26820 -0.02031 3.10929 3.12053 -0.03305 -0.21058 -2.29822 1.94726 1.87108 -0.21656 -2.25426 -2.33261 1.86293 -0.17477 0.35646 -2.87469 -1.68598 1.36604 2.53399 -0.69717 -0.47852 1.41043 -2.95739 2.75640 -1.63783 0.27753 1.51867 -2.71716 -0.51281 -1.71111 0.33625 2.54059 0.05127 -2.08659 2.16433 0.02648 -2.07570 2.06963 -2.71810 1.44665 -0.57822 -2.69666 -3.07813 -1.01614 1.08056 1.10552 -3.11568 -1.01897 1.04940 -3.09425 -1.02791 -1.08505 1.05449 3.12083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000344 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.604137e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 16 18 20 22 22 24 24 24 28 28 29 30 30 30 34 34 36 36 36 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 24 15 16 17 28 19 21 23 40 25 26 27 29 30 34 31 32 33 35 36 37 38 39 1.4043 1.507 1.3937 1.4008 1.4692 1.0859 1.3946 1.0861 1.4032 1.3977 1.5236 1.3384 1.0948 1.0932 1.5822 1.0951 1.499 1.3997 1.485 1.0906 1.2506 1.0908 1.455 1.0859 1.0855 1.083 1.9127 1.1021 1.0925 1.0938 0.9997 1.4409 1.6754 1.0945 1.0916 1.0938 0.9713 1.4398 1.0957 1.0948 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 25 25 26 16 16 29 28 28 28 31 31 32 29 29 35 34 34 34 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 34 34 34 36 36 36 36 36 36 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 24 24 15 16 17 16 17 17 4 19 19 4 21 21 23 40 40 25 26 27 26 27 27 29 30 30 31 32 33 32 33 33 35 36 36 37 38 39 38 39 39 111.8141 120.6487 127.5347 120.4817 109.8007 129.7011 120.8989 118.7781 120.3188 119.6555 119.7421 120.6018 108.244 126.4305 125.3256 111.8051 111.7436 103.7055 106.8455 109.0812 113.7316 104.8954 111.3018 115.4157 109.651 108.0661 107.3808 122.3229 116.5934 120.8813 116.8295 101.2105 116.6242 100.7241 115.2523 102.0684 120.6367 119.6625 119.6992 118.8526 120.2875 120.8588 124.192 122.7149 113.09 105.941 112.5901 112.5596 107.5623 106.8214 110.9401 108.7051 111.1877 109.734 109.3042 107.0167 111.659 109.2032 109.8294 109.7625 110.5221 111.4806 109.0331 111.5274 110.6788 106.3082 109.8247 109.2743 109.1364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 14 28 14 16 29 16 28 34 28 1 1 1 -1 -1 -2 187.3595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8039 189.6447 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 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 24 24 24 11 11 11 14 14 14 13 13 15 15 17 17 16 16 30 30 16 16 16 29 29 29 29 29 29 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 34 34 34 34 34 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 24 24 24 24 24 24 28 28 28 28 28 28 34 34 34 34 30 30 30 30 30 30 36 36 36 36 36 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 40 23 40 7 12 13 7 12 13 7 12 13 14 24 14 24 14 24 15 16 17 15 16 17 25 26 27 25 26 27 29 30 29 30 29 30 35 36 35 36 31 32 33 31 32 33 37 38 39 37 38 179.2937 -2.0484 -0.169 178.4889 -108.3847 131.9063 9.0016 71.0323 -48.6766 -171.5813 0.2055 -179.4008 -179.1654 1.2283 179.2456 -0.0127 0.8868 -178.3715 -6.2585 173.7044 172.2382 -7.7988 0.1538 179.6787 -179.109 0.416 179.5864 0.0616 -0.1167 -179.6415 -179.7671 -0.1632 -0.0643 179.5396 11.4224 129.9262 -107.3725 -168.5411 -50.0373 72.664 -1.164 178.149 178.7929 -1.8941 -12.0666 -131.6798 111.5685 107.2034 -12.4098 -129.1615 -133.6505 106.7362 -10.0154 20.4221 -164.7092 -96.6015 78.2672 145.1852 -39.9462 -27.4177 80.812 -169.4462 157.9293 -93.8409 15.9008 87.0122 -155.6829 -29.3831 -98.0401 19.2648 145.5646 2.9382 -119.5533 124.0085 1.517 -118.9266 118.5819 -155.7326 82.89 -33.1239 -154.5013 -176.3675 -58.2246 61.908 63.337 -178.52 -58.3874 60.1263 -177.2874 -58.8947 -62.1685 60.4177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 7 8 11 13 14 18 20 22 24 30 36 5 6 9 10 12 15 16 17 19 21 23 25 26 27 29 31 32 33 35 37 38 39 28 34 6-31G* 40 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 40 40 40 1.00e+00 60 F Grimme-D3 -0.0482835756 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.404280 0.000000 2.435144 1.400851 0.000000 2.403218 2.784044 2.430600 0.000000 3.423593 2.168834 1.085925 3.415146 0.000000 3.389335 3.870034 3.409372 1.086038 4.305209 0.000000 2.351311 1.469142 2.598041 4.236781 2.903668 5.321508 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1.784071 1.781811 0.000000 5.174767 4.279914 5.069039 7.062501 4.845224 8.147945 2.866493 4.809402 5.212776 5.507620 3.273965 3.083060 3.543039 3.842436 3.447130 4.914537 4.387817 6.438257 7.176079 6.529745 7.304498 1.912723 2.540883 4.395519 3.964114 5.197350 4.980147 6.258854 6.648864 6.505402 7.594844 6.293175 6.110073 7.530059 8.282282 8.189559 8.845501 8.874859 7.505566 0.000000 0.4332837 0.2126890 0.1702212 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 312 312 MxSgAt= 40 MxSgA2= 40. -10.24508 -10.24259 -10.23381 -10.22338 -10.22223 -10.21789 -10.21724 -10.21482 -10.20924 -10.20722 -10.20608 -10.20572 -1.06672 -1.05121 -0.92047 -0.87898 -0.84552 -0.82003 -0.78402 -0.75636 -0.74967 -0.73696 -0.71439 -0.71040 -0.67741 -0.64946 -0.60489 -0.59336 -0.56612 -0.55508 -0.53888 -0.52865 -0.52311 -0.50680 -0.50602 -0.48844 -0.47081 -0.47018 -0.46893 -0.46278 -0.46122 -0.45658 -0.45159 -0.43264 -0.42411 -0.42370 -0.41501 -0.40623 -0.40022 -0.39370 -0.38592 -0.38058 -0.36617 -0.35994 -0.35402 -0.35204 -0.31821 -0.31097 -0.30669 -0.30434 -0.27065 -0.24214 -0.12021 -0.06387 -0.02648 -0.01374 0.02282 0.03206 0.06097 0.08812 0.09140 0.09273 0.10524 0.10883 0.11277 0.11894 0.12216 0.12814 0.13498 0.14274 0.14624 0.15008 0.15377 0.15514 0.15917 0.16038 0.16843 0.17337 0.18513 0.19258 0.19967 0.20531 0.20816 0.22546 0.24206 0.24422 0.25964 0.27835 0.29299 0.29662 0.32488 0.32897 0.34655 0.37472 0.42922 0.43992 0.44862 0.45788 0.46324 0.46832 0.48117 0.48787 0.48869 0.49780 0.50603 0.51501 0.51988 0.52623 0.52979 0.53811 0.53950 0.54722 0.55113 0.55453 0.56173 0.57203 0.58101 0.58610 0.58809 0.59754 0.60456 0.61026 0.61531 0.62643 0.63999 0.65366 0.66605 0.67599 0.67935 0.68581 0.70320 0.70497 0.73923 0.74319 0.75054 0.76827 0.78285 0.78894 0.79408 0.81230 0.81440 0.81713 0.82445 0.83021 0.83883 0.84488 0.84788 0.85010 0.85744 0.86628 0.87130 0.88421 0.88947 0.89576 0.89657 0.90429 0.90600 0.91455 0.93069 0.94338 0.95302 0.95771 0.96768 0.97827 0.99421 1.00629 1.01444 1.02960 1.03946 1.05614 1.07868 1.09343 1.09541 1.10024 1.12589 1.15212 1.15432 1.17440 1.20884 1.21799 1.23101 1.25428 1.27984 1.28664 1.30317 1.33236 1.34874 1.38151 1.39613 1.40688 1.43167 1.44048 1.45720 1.47242 1.47571 1.48301 1.48858 1.49852 1.52383 1.53601 1.58114 1.63625 1.66319 1.67499 1.68515 1.69820 1.71873 1.73262 1.74576 1.75422 1.76893 1.78572 1.80454 1.81635 1.83785 1.86799 1.89468 1.90233 1.90863 1.91503 1.92299 1.95302 1.97103 1.98155 1.99319 1.99409 2.00524 2.02905 2.03979 2.05445 2.06153 2.07715 2.08418 2.11059 2.11547 2.12101 2.13443 2.14938 2.18619 2.19883 2.22119 2.23081 2.23367 2.24194 2.26511 2.27131 2.29251 2.29951 2.30286 2.32351 2.33015 2.33159 2.34085 2.35761 2.37876 2.40519 2.43210 2.44952 2.47191 2.49580 2.53841 2.56565 2.58726 2.60621 2.63582 2.66009 2.66275 2.70495 2.75443 2.76292 2.77081 2.80095 2.80702 2.82765 2.87935 2.92323 2.98708 3.20946 3.41472 19.17520 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 C C C C H H C C H H C H C C H H H C H C H C H C H H H O H C H H H O H C H H H Br 0.095828 0.108042 -0.188857 -0.137299 0.160061 0.157064 0.177423 -0.382905 0.207030 0.199958 -0.267713 0.219646 0.306397 -0.604867 0.229571 0.340143 0.226081 -0.143669 0.158612 -0.188112 0.151878 -0.315040 0.217770 -0.527547 0.239240 0.212317 0.212800 -0.664547 0.479934 -0.241413 0.178965 0.182732 0.178023 -0.648807 0.447365 -0.218219 0.172970 0.177961 0.177674 -0.086490 1.00000 -7.1228 1.1587 -0.5360 7.2363 -85.9282 -85.2486 -106.3579 -0.9407 9.5062 3.8431 6.5834 7.2629 -13.8463 -0.9407 9.5062 3.8431 -123.9030 59.3330 9.7456 -66.4964 52.8467 -5.2096 -23.4194 9.8184 -2.7375 9.9426 -2492.9200 -2901.3901 -837.9647 222.7462 76.0809 326.3452 33.7625 -58.2640 32.5781 -913.7587 -630.1534 -679.4788 -4.2188 7.0392 98.4549 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 312 312 MxSgAt= 40 MxSgA2= 40. 1 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926149 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=972121110. 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= 43660 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.39D-01 1.52D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 4.11D-02 5.04D-02. 117 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.45D-04 3.34D-03. 117 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.05D-06 1.28D-04. 117 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.34D-09 4.31D-06. 78 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 9.90D-13 7.32D-08. 4 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 8.68D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 667 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 255.085 -36.418 385.222 47.604 8.026 226.590 -2.80232313e+00 4.55876425e-01 -2.10864150e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 6 6 6 1 1 6 6 1 1 6 1 6 6 1 1 1 6 1 6 1 6 1 6 1 1 1 8 1 6 1 1 1 8 1 6 1 1 1 35 0.000018148 -0.000019683 0.000014265 0.000018581 0.000048437 0.000019249 -0.000010902 -0.000039544 -0.000004725 -0.000006570 0.000018358 0.000008963 -0.000001040 -0.000007567 0.000003846 0.000005532 0.000012496 0.000021816 0.000009491 -0.000000104 -0.000001741 -0.000000664 -0.000001011 -0.000010566 0.000001607 0.000013624 -0.000000336 -0.000001359 0.000010570 0.000000540 -0.000026710 0.000016208 -0.000037042 -0.000007571 0.000009681 -0.000015553 -0.000027617 -0.000009647 0.000006859 -0.000104714 0.000172406 0.000002693 -0.000004406 -0.000009414 -0.000010617 0.000184161 -0.000362966 -0.000057437 -0.000000470 -0.000003690 -0.000017836 0.000039326 -0.000026219 0.000037952 0.000004883 -0.000002106 0.000018594 -0.000023769 0.000008879 -0.000009383 0.000007382 0.000011217 0.000015730 0.000016648 -0.000021615 -0.000003372 -0.000015869 -0.000009809 -0.000011975 -0.000003514 0.000005860 -0.000014788 -0.000005527 0.000006100 -0.000021496 -0.000002204 0.000005589 -0.000018075 -0.000004237 0.000011717 -0.000015883 -0.000075896 0.000174915 0.000057091 0.000001652 -0.000002476 0.000005237 -0.000017348 -0.000022337 -0.000002821 0.000005980 -0.000010778 0.000011806 0.000003176 -0.000014415 0.000004810 0.000005800 -0.000007874 0.000008175 -0.000001744 0.000004407 0.000001668 -0.000003020 0.000008092 0.000010335 0.000018449 0.000020247 0.000009415 -0.000001459 0.000007032 0.000004189 -0.000000990 0.000015215 0.000003340 -0.000004230 0.000007154 -0.000004111 0.000011011 -0.000016946 -0.000008817 0.000362966 0.000047640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.255031844075 -748.255032330985 -0.000000486911 -748.255032333637 -0.000000002651 -748.255032337931 -0.000000004294 -748.255032338047 -0.000000000116 -748.255032338074 -0.000000000027 -748.255032338 6 7.346269115542e+02 -4.456628332893e+03 1.603508024336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=968919720. IVT= 320675 IEndB= 320675 NGot= 5502926848 MDV= 4549486544 LenX= 4549486544 LenY= 4549388134 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 43660 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT6079.500S 2024-01-30T10:14:45.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 11 13 14 18 20 22 24 28 30 34 36 40 C C C C C C C C C C C C C O C O C Br 0.095828 0.108042 -0.028796 0.019766 0.177423 0.024083 -0.048067 0.306397 0.190928 0.014943 -0.036234 -0.097271 0.136809 -0.184613 0.298308 -0.201442 0.310386 -0.086490 1.00000 -10.24474 -10.24311 -10.23365 -10.22302 -10.22185 -10.21781 -10.21714 -10.21466 -10.20919 -10.20721 -10.20606 -10.20570 -1.06743 -1.05195 -0.92016 -0.87870 -0.84533 -0.81987 -0.78392 -0.75607 -0.74939 -0.73680 -0.71467 -0.71100 -0.67716 -0.64932 -0.60480 -0.59318 -0.56632 -0.55553 -0.53929 -0.52858 -0.52300 -0.50672 -0.50622 -0.48858 -0.47081 -0.47040 -0.46881 -0.46292 -0.46166 -0.45652 -0.45161 -0.43247 -0.42393 -0.42360 -0.41495 -0.40595 -0.40016 -0.39370 -0.38581 -0.38064 -0.36607 -0.35987 -0.35411 -0.35200 -0.31859 -0.31106 -0.30680 -0.30432 -0.27062 -0.24205 -0.11917 -0.06377 -0.02644 -0.01361 0.02286 0.03194 0.06106 0.08833 0.09129 0.09271 0.10534 0.10880 0.11258 0.11903 0.12216 0.12801 0.13501 0.14296 0.14604 0.15008 0.15379 0.15517 0.15913 0.16037 0.16833 0.17340 0.18514 0.19280 0.19992 0.20524 0.20791 0.22560 0.24211 0.24404 0.25967 0.27873 0.29326 0.29702 0.32498 0.32908 0.34660 0.37480 0.42919 0.44000 0.44870 0.45802 0.46334 0.46816 0.48137 0.48775 0.48898 0.49803 0.50605 0.51524 0.52003 0.52614 0.52984 0.53819 0.53942 0.54728 0.55085 0.55458 0.56170 0.57212 0.58107 0.58609 0.58815 0.59748 0.60454 0.61025 0.61559 0.62651 0.64008 0.65320 0.66616 0.67576 0.67949 0.68571 0.70363 0.70500 0.73946 0.74313 0.75074 0.76837 0.78306 0.78898 0.79402 0.81236 0.81458 0.81705 0.82448 0.83022 0.83880 0.84502 0.84786 0.85005 0.85793 0.86641 0.87125 0.88433 0.88955 0.89583 0.89655 0.90435 0.90617 0.91449 0.93071 0.94358 0.95300 0.95763 0.96789 0.97847 0.99447 1.00663 1.01413 1.02954 1.03976 1.05640 1.07853 1.09360 1.09555 1.10007 1.12572 1.15222 1.15435 1.17485 1.20907 1.21803 1.23112 1.25430 1.28014 1.28682 1.30344 1.33241 1.34905 1.38167 1.39615 1.40696 1.43158 1.44070 1.45726 1.47214 1.47575 1.48283 1.48856 1.49841 1.52369 1.53659 1.58058 1.63646 1.66324 1.67489 1.68536 1.69791 1.71881 1.73269 1.74590 1.75448 1.76855 1.78592 1.80445 1.81623 1.83799 1.86827 1.89498 1.90234 1.90882 1.91504 1.92310 1.95330 1.97140 1.98153 1.99291 1.99375 2.00464 2.02876 2.03978 2.05439 2.06165 2.07687 2.08362 2.10989 2.11533 2.12066 2.13457 2.14935 2.18649 2.19883 2.22211 2.23109 2.23373 2.24352 2.26551 2.27142 2.29233 2.29911 2.30246 2.32423 2.32951 2.33129 2.34087 2.35798 2.37889 2.40516 2.43233 2.45000 2.47193 2.49590 2.53886 2.56622 2.58795 2.60625 2.63595 2.66024 2.66287 2.70494 2.75439 2.76318 2.77042 2.80065 2.80705 2.82897 2.87951 2.92324 2.98720 3.20948 3.41469 19.17473 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 C C C C H H C C H H C H C C H H H C H C H C H C H H H O H C H H H O H C H H H Br 0.095660 0.107827 -0.188948 -0.137360 0.160008 0.157027 0.177392 -0.382795 0.206666 0.199640 -0.267290 0.219180 0.305925 -0.605129 0.229594 0.341703 0.226069 -0.143743 0.158570 -0.188360 0.151821 -0.315094 0.217624 -0.527362 0.238531 0.211700 0.212360 -0.664554 0.480658 -0.241939 0.179784 0.183386 0.178730 -0.649004 0.447570 -0.218333 0.173135 0.178183 0.177893 -0.086724 1.00000 -2.81963368e+00 4.84695024e-01 -1.92109236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1668 1.2320 -0.4883 7.2883 -85.8779 -85.4326 -106.2862 -0.9989 9.4389 3.8635 6.6543 7.0996 -13.7540 -0.9989 9.4389 3.8635 -124.4170 59.8837 9.8535 -66.3885 52.9817 -5.1334 -23.5584 10.0056 -2.7250 9.9334 -2491.8248 -2901.1473 -837.9545 221.5463 75.2163 324.9348 34.8371 -58.9804 33.8238 -913.7925 -629.6822 -678.9821 -3.6697 6.6632 97.8725 0 -748.2550323 6.366E-9 8.371E-6 4.9473359,5.2784034,-10.2257393,-0.7426485,7.0176158,2.8724224 C01 [X(C15H22Br1O2)] -2.4711779 0.0285386 -0.1496998 0.000001722 0.000003663 0.000004744 0.000000585 -0.000002143 0.000002707 0.000002189 -0.000007195 0.000007844 0.000005523 -0.000000290 0.000017016 0.000001355 -0.000011858 0.000006232 0.000007383 0.000000405 0.000022618 -0.000001778 -0.000002277 -0.000005129 0.000000077 0.000008327 -0.000001474 0.000000206 0.000013812 -0.000001641 0.000000153 0.000009320 -0.000001412 -0.000002577 0.000003720 -0.000008117 -0.000003448 0.000007542 -0.000011967 -0.000003655 0.000000687 -0.000011890 -0.000004076 -0.000006016 -0.000010518 -0.000003963 -0.000010117 -0.000009184 -0.000001795 -0.000005865 -0.000005135 -0.000004988 -0.000008396 -0.000014119 0.000004498 -0.000006108 0.000014953 0.000005594 -0.000010009 0.000018971 0.000004149 0.000004651 0.000011879 0.000004980 0.000009211 0.000013468 -0.000003289 -0.000006644 -0.000008829 -0.000002757 -0.000010704 -0.000006611 -0.000004875 0.000006203 -0.000016385 -0.000006801 0.000005999 -0.000021619 -0.000005326 0.000004699 -0.000017148 -0.000004128 0.000011911 -0.000014641 0.000000097 -0.000006333 0.000001751 0.000001111 -0.000001048 0.000004108 0.000001956 -0.000012099 0.000006632 0.000002919 -0.000012061 0.000011069 0.000000327 -0.000017445 0.000003802 0.000002215 -0.000009672 0.000008195 0.000002654 0.000007382 0.000006635 0.000004209 0.000007228 0.000011980 0.000001662 0.000011204 0.000003315 0.000001851 0.000008266 0.000004193 0.000002647 0.000016961 0.000005149 -0.000000067 0.000011294 -0.000002370 -0.000006541 -0.000006207 -0.000019073 292.0633 AuxInfo=1/0/N:14,24,4,18,20,3,8,22,13,1,2,11,7,40;30,28;36,34/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HCHHHOHCHHHOHCHHHBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s13;s24;s24;s24;;s28;s28;s30;s30;s30;;s34;s34;s36;s36;s36;s22;/rC:.4317,1.1386,-.9773;1.525,.6846,-.2218;2.3587,1.5954,.4398;.9878,3.4092,-.4196;3.1987,1.2512,1.0358;.7834,4.4738,-.4861;1.5724,-.7836,-.2476;-.3192,-.001,-1.6163;-.1617,-.0354,-2.6991;-1.3972,.0838,-1.4556;.3233,-1.2888,-.9589;.5759,-2.0138,-1.7398;-.7079,-1.9234,-.0752;-.7586,-1.6887,1.3037;.1806,-1.4298,1.7938;-1.3518,-.5883,1.3414;-1.4257,-2.3274,1.884;2.0825,2.9582,.3335;2.7163,3.6765,.8448;.1552,2.5008,-1.0792;-.6971,2.8447,-1.6568;2.5394,-1.5566,.2608;3.4296,-1.177,.7469;-1.7568,-2.7292,-.7503;-1.3412,-3.7452,-.8489;-2.6734,-2.8037,-.1604;-1.9712,-2.3752,-1.7628;-1.9874,.6743,1.686;-2.3143,1.1082,.8468;-1.0669,1.5534,2.3616;-1.5924,2.4647,2.6633;-.719,1.0278,3.2528;-.2139,1.8098,1.7268;-2.9403,1.711,-.5856;-3.0358,2.6763,-.5359;-4.2213,1.1273,-.888;-4.9538,1.335,-.1002;-4.5958,1.4939,-1.8492;-4.0591,.0495,-.9545;2.4679,-3.4674,.2129; Gaussian 09 GINC-KIMIK6006 ACATAFFO opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 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 0 292.0633 AuxInfo=1/0/N:14,24,4,18,20,3,8,22,13,1,2,11,7,40;30,28;36,34/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HCHHHOHCHHHOHCHHHBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s13;s24;s24;s24;;s28;s28;s30;s30;s30;;s34;s34;s36;s36;s36;s22;/rC:.4317,1.1386,-.9773;1.525,.6846,-.2218;2.3587,1.5954,.4398;.9878,3.4092,-.4196;3.1987,1.2512,1.0358;.7834,4.4738,-.4861;1.5724,-.7836,-.2476;-.3192,-.001,-1.6163;-.1617,-.0354,-2.6991;-1.3972,.0838,-1.4556;.3233,-1.2888,-.9589;.5759,-2.0138,-1.7398;-.7079,-1.9234,-.0752;-.7586,-1.6887,1.3037;.1806,-1.4298,1.7938;-1.3518,-.5883,1.3414;-1.4257,-2.3274,1.884;2.0825,2.9582,.3335;2.7163,3.6765,.8448;.1552,2.5008,-1.0792;-.6971,2.8447,-1.6568;2.5394,-1.5566,.2608;3.4296,-1.177,.7469;-1.7568,-2.7292,-.7503;-1.3412,-3.7452,-.8489;-2.6734,-2.8037,-.1604;-1.9712,-2.3752,-1.7628;-1.9874,.6743,1.686;-2.3143,1.1082,.8468;-1.0669,1.5534,2.3616;-1.5924,2.4647,2.6633;-.719,1.0278,3.2528;-.2139,1.8098,1.7268;-2.9403,1.711,-.5856;-3.0358,2.6763,-.5359;-4.2213,1.1273,-.888;-4.9538,1.335,-.1002;-4.5958,1.4939,-1.8492;-4.0591,.0495,-.9545;2.4679,-3.4674,.2129; opt freq 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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 1 12 1 12 1 12 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "brdeprotmeoh.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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 16 18 20 22 22 24 24 24 28 28 29 30 30 30 34 34 36 36 36 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 24 15 16 17 28 19 21 23 40 25 26 27 29 30 34 31 32 33 35 36 37 38 39 1.4043 1.507 1.3937 1.4008 1.4692 1.0859 1.3946 1.0861 1.4032 1.3977 1.5236 1.3384 1.0948 1.0932 1.5822 1.0951 1.499 1.3997 1.485 1.0906 1.2506 1.0908 1.455 1.0859 1.0855 1.083 1.9127 1.1021 1.0925 1.0938 0.9997 1.4409 1.6754 1.0945 1.0916 1.0938 0.9713 1.4398 1.0957 1.0948 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 25 25 26 16 16 29 28 28 28 31 31 32 29 29 35 34 34 34 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 34 34 34 36 36 36 36 36 36 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 24 24 15 16 17 16 17 17 4 19 19 4 21 21 23 40 40 25 26 27 26 27 27 29 30 30 31 32 33 32 33 33 35 36 36 37 38 39 38 39 39 111.8141 120.6487 127.5347 120.4817 109.8007 129.7011 120.8989 118.7781 120.3188 119.6555 119.7421 120.6018 108.244 126.4305 125.3256 111.8051 111.7436 103.7055 106.8455 109.0812 113.7316 104.8954 111.3018 115.4157 109.651 108.0661 107.3808 122.3229 116.5934 120.8813 116.8295 101.2105 116.6242 100.7241 115.2523 102.0684 120.6367 119.6625 119.6992 118.8526 120.2875 120.8588 124.192 122.7149 113.09 105.941 112.5901 112.5596 107.5623 106.8214 110.9401 108.7051 111.1877 109.734 109.3042 107.0167 111.659 109.2032 109.8294 109.7625 110.5221 111.4806 109.0331 111.5274 110.6788 106.3082 109.8247 109.2743 109.1364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 14 28 14 28 16 29 16 29 28 34 28 34 1 1 1 1 -1 -1 -2 -2 187.3595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8039 189.6447 175.1451 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 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 24 24 24 11 11 11 14 14 14 13 13 15 15 17 17 16 16 30 30 16 16 16 29 29 29 29 29 29 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 24 24 24 24 24 24 28 28 28 28 28 28 34 34 34 34 30 30 30 30 30 30 36 36 36 36 36 36 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 40 23 40 7 12 13 7 12 13 7 12 13 14 24 14 24 14 24 15 16 17 15 16 17 25 26 27 25 26 27 29 30 29 30 29 30 35 36 35 36 31 32 33 31 32 33 37 38 39 37 38 39 179.2937 -2.0484 -0.169 178.4889 -108.3847 131.9063 9.0016 71.0323 -48.6766 -171.5813 0.2055 -179.4008 -179.1654 1.2283 179.2456 -0.0127 0.8868 -178.3715 -6.2585 173.7044 172.2382 -7.7988 0.1538 179.6787 -179.109 0.416 179.5864 0.0616 -0.1167 -179.6415 -179.7671 -0.1632 -0.0643 179.5396 11.4224 129.9262 -107.3725 -168.5411 -50.0373 72.664 -1.164 178.149 178.7929 -1.8941 -12.0666 -131.6798 111.5685 107.2034 -12.4098 -129.1615 -133.6505 106.7362 -10.0154 20.4221 -164.7092 -96.6015 78.2672 145.1852 -39.9462 -27.4177 80.812 -169.4462 157.9293 -93.8409 15.9008 87.0122 -155.6829 -29.3831 -98.0401 19.2648 145.5646 2.9382 -119.5533 124.0085 1.517 -118.9266 118.5819 -155.7326 82.89 -33.1239 -154.5013 -176.3675 -58.2246 61.908 63.337 -178.52 -58.3874 60.1263 -177.2874 -58.8947 -62.1685 60.4177 178.8104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-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. -0.00979 0.00062 0.00155 0.00196 0.00253 0.00416 0.00472 0.00667 0.00759 0.00949 0.01065 0.01284 0.01546 0.01700 0.01757 0.01897 0.02124 0.02141 0.02302 0.02451 0.02526 0.02592 0.02682 0.02794 0.02874 0.02974 0.03282 0.03669 0.04038 0.04239 0.04252 0.04386 0.04844 0.04862 0.05008 0.05290 0.05580 0.05933 0.06474 0.06531 0.06568 0.06762 0.06990 0.07074 0.07761 0.08377 0.09341 0.09890 0.10063 0.11177 0.11573 0.11844 0.12500 0.12520 0.12615 0.12831 0.13436 0.13557 0.13915 0.15476 0.16206 0.17088 0.17515 0.18417 0.18588 0.18651 0.18886 0.19172 0.19336 0.19460 0.19564 0.20114 0.21234 0.22372 0.23357 0.25139 0.26734 0.27859 0.29064 0.31243 0.33045 0.33363 0.33509 0.33593 0.33750 0.33806 0.33866 0.34120 0.34440 0.34722 0.34748 0.34758 0.35099 0.35284 0.35385 0.35653 0.36193 0.36344 0.36490 0.36672 0.36885 0.37164 0.37325 0.39009 0.41806 0.41926 0.44858 0.45082 0.47092 0.49902 0.50333 0.51034 0.62033 1.05389 R23 R21 R33 D60 D63 1 -0.79250 0.40170 -0.19976 0.13606 0.12564 A34 D65 R18 D62 A36 Angle between quadratic step and forces= 76.62 degrees. 1 2 0.00006167 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.65374 2.84777 2.63367 2.64715 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0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00005 -0.00010 -0.00010 0.00011 0.00011 0.00011 0.00012 0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65374 2.84777 2.63367 2.64715 2.77648 2.05209 2.63536 2.05235 2.65159 2.64126 2.87916 2.52914 2.06880 2.06583 2.99000 2.06949 2.83274 2.64501 2.80616 2.06100 2.36328 2.06126 2.74952 2.05205 2.05130 2.04653 3.61452 2.08271 2.06459 2.06705 1.88919 2.72299 3.16603 2.06822 2.06278 2.06701 1.83542 2.72089 2.07052 2.06881 2.06362 1.95153 2.10572 2.22590 2.10280 1.91638 2.26371 2.11008 2.07307 2.09996 2.08838 2.08989 2.10490 1.88922 2.20663 2.18734 1.95137 1.95029 1.81000 1.86481 1.90383 1.98499 1.83077 1.94258 2.01439 1.91377 1.88611 1.87415 2.13494 2.03494 2.10977 2.03906 1.76646 2.03548 1.75796 2.01153 1.78143 2.10551 2.08850 2.08914 2.07437 2.09941 2.10938 2.16756 2.14178 1.97379 1.84902 1.96507 1.96454 1.87731 1.86439 1.93627 1.89727 1.94055 1.91523 1.90772 1.86779 1.94882 1.90596 1.91688 1.91571 1.92898 1.94570 1.90298 1.94652 1.93171 1.85543 1.91680 1.90720 1.90479 3.27003 3.17307 3.31000 3.05680 3.12927 -0.03575 -0.00295 3.11522 -1.89169 2.30218 0.15709 1.23973 -0.84958 -2.99467 0.00359 -3.13113 -3.12703 0.02143 3.12843 -0.00022 0.01548 -3.11317 -0.10922 3.03173 3.00614 -0.13610 0.00268 3.13598 -3.12604 0.00726 3.13437 0.00108 -0.00204 -3.13534 -3.13753 -0.00285 -0.00112 3.13356 0.19933 2.26761 -1.87403 -2.94162 -0.87334 1.26820 -0.02031 3.10929 3.12053 -0.03305 -0.21058 -2.29822 1.94727 1.87108 -0.21656 -2.25426 -2.33261 1.86293 -0.17477 0.35646 -2.87469 -1.68599 1.36604 2.53399 -0.69717 -0.47852 1.41043 -2.95739 2.75640 -1.63783 0.27753 1.51867 -2.71716 -0.51281 -1.71111 0.33625 2.54060 0.05127 -2.08659 2.16433 0.02647 -2.07570 2.06963 -2.71810 1.44665 -0.57822 -2.69665 -3.07808 -1.01610 1.08061 1.10556 -3.11563 -1.01893 1.04940 -3.09425 -1.02791 -1.08504 1.05449 3.12083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000376 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.542789e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 16 18 20 22 22 24 24 24 28 28 29 30 30 30 34 34 36 36 36 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 24 15 16 17 28 19 21 23 40 25 26 27 29 30 34 31 32 33 35 36 37 38 39 1.4043 1.507 1.3937 1.4008 1.4692 1.0859 1.3946 1.0861 1.4032 1.3977 1.5236 1.3384 1.0948 1.0932 1.5822 1.0951 1.499 1.3997 1.485 1.0906 1.2506 1.0908 1.455 1.0859 1.0855 1.083 1.9127 1.1021 1.0925 1.0938 0.9997 1.4409 1.6754 1.0945 1.0916 1.0938 0.9713 1.4398 1.0957 1.0948 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 25 25 26 16 16 29 28 28 28 31 31 32 29 29 35 34 34 34 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 34 34 34 36 36 36 36 36 36 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 24 24 15 16 17 16 17 17 4 19 19 4 21 21 23 40 40 25 26 27 26 27 27 29 30 30 31 32 33 32 33 33 35 36 36 37 38 39 38 39 39 111.8141 120.6487 127.5347 120.4817 109.8007 129.7011 120.8989 118.7781 120.3188 119.6555 119.7421 120.6018 108.244 126.4305 125.3256 111.8051 111.7436 103.7055 106.8455 109.0812 113.7316 104.8954 111.3018 115.4157 109.651 108.0661 107.3808 122.3229 116.5934 120.8813 116.8295 101.2105 116.6242 100.7241 115.2523 102.0684 120.6367 119.6625 119.6992 118.8526 120.2875 120.8588 124.192 122.7149 113.09 105.941 112.5901 112.5596 107.5623 106.8214 110.9401 108.7051 111.1877 109.734 109.3042 107.0167 111.659 109.2032 109.8294 109.7625 110.5221 111.4806 109.0331 111.5274 110.6788 106.3082 109.8247 109.2743 109.1364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 14 28 14 16 29 16 28 34 28 1 1 1 -1 -1 -2 187.3595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8039 189.6447 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 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 24 24 24 11 11 11 14 14 14 13 13 15 15 17 17 16 16 30 30 16 16 16 29 29 29 29 29 29 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 34 34 34 34 34 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 24 24 24 24 24 24 28 28 28 28 28 28 34 34 34 34 30 30 30 30 30 30 36 36 36 36 36 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 40 23 40 7 12 13 7 12 13 7 12 13 14 24 14 24 14 24 15 16 17 15 16 17 25 26 27 25 26 27 29 30 29 30 29 30 35 36 35 36 31 32 33 31 32 33 37 38 39 37 38 179.2937 -2.0484 -0.169 178.4889 -108.3847 131.9063 9.0016 71.0323 -48.6766 -171.5813 0.2055 -179.4008 -179.1654 1.2283 179.2456 -0.0127 0.8868 -178.3715 -6.2585 173.7044 172.2382 -7.7988 0.1538 179.6787 -179.109 0.416 179.5864 0.0616 -0.1167 -179.6415 -179.7671 -0.1632 -0.0643 179.5396 11.4224 129.9262 -107.3725 -168.5411 -50.0373 72.664 -1.164 178.149 178.7929 -1.8941 -12.0666 -131.6798 111.5685 107.2034 -12.4098 -129.1615 -133.6505 106.7362 -10.0154 20.4221 -164.7092 -96.6015 78.2672 145.1852 -39.9462 -27.4177 80.812 -169.4462 157.9293 -93.8409 15.9008 87.0122 -155.6829 -29.3831 -98.0401 19.2648 145.5646 2.9382 -119.5533 124.0085 1.517 -118.9266 118.5819 -155.7326 82.89 -33.1239 -154.5013 -176.3675 -58.2246 61.908 63.337 -178.52 -58.3874 60.1263 -177.2874 -58.8947 -62.1685 60.4177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483067723 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.404297 0.000000 2.435169 1.400810 0.000000 2.403302 2.784067 2.430646 0.000000 3.423628 2.168827 1.085922 3.415166 0.000000 3.389445 3.870076 3.409434 1.086057 4.305233 0.000000 2.351297 1.469248 2.598146 4.236890 2.903832 5.321634 0.000000 1.506977 2.411598 3.734609 3.843169 4.580092 4.745192 2.462549 0.000000 2.166819 3.082246 4.343340 4.287552 5.186202 5.111136 3.094609 1.094760 0.000000 2.164861 3.228394 4.470399 4.221415 5.356509 4.996758 3.321181 1.093190 1.757043 0.000000 2.429886 2.425200 3.797019 4.775299 4.324085 5.800206 1.523583 1.582241 2.198752 2.256277 0.000000 3.246568 3.238312 4.577689 5.596625 5.024219 6.610924 2.175520 2.206401 2.319184 2.893786 1.095128 0.000000 3.389464 3.436440 4.695844 5.606295 5.154972 6.581537 2.555146 2.494317 3.278356 2.531610 1.499021 2.104078 0.000000 3.822800 3.629711 4.609659 5.657592 4.937095 6.599809 2.942715 3.401167 4.371765 3.341120 2.539659 3.339071 1.399676 0.000000 3.786722 3.215745 3.965969 5.382096 4.107419 6.357206 2.553848 3.731023 4.716794 3.916546 2.760014 3.603262 2.127565 1.090632 0.000000 3.397057 3.512831 4.398754 4.955323 4.917721 5.790002 3.333788 3.187377 4.248316 2.876997 2.930526 3.904071 2.050296 1.250601 1.805849 0.000000 4.863230 4.713150 5.638766 6.636304 5.908552 7.533530 3.989516 4.346159 5.277931 4.119182 3.495745 4.151735 2.125379 1.090769 1.842352 1.823238 0.000000 2.784558 2.405834 1.394573 1.403160 2.157087 2.157866 3.820827 4.280926 4.816043 4.855015 4.775058 5.593643 5.637608 5.532292 5.000382 5.038608 6.530597 0.000000 3.870399 3.392341 2.150092 2.158204 2.480175 2.478527 4.732256 5.366116 5.883891 5.926256 5.799418 6.606125 6.627972 6.408636 5.779650 5.914770 7.367689 1.085899 0.000000 1.393677 2.431003 2.825349 1.397693 3.911201 2.153877 3.672506 2.602387 3.026031 2.897204 3.795192 4.582061 4.618028 4.905624 4.868751 4.203962 5.881471 2.432933 3.412219 0.000000 2.155602 3.415057 3.910824 2.165243 4.996648 2.493288 4.505667 2.870927 3.109354 2.855425 4.314371 5.023229 5.023536 5.414798 5.563171 4.604766 6.310243 3.420535 4.312914 1.085503 0.000000 3.638655 2.507063 3.162240 5.246928 2.986447 6.325156 1.338362 3.757090 4.286184 4.597195 2.543743 2.840209 3.285235 3.461513 2.815997 4.152903 4.353306 4.538440 5.268551 4.893147 5.789998 0.000000 4.162019 2.834048 2.987843 5.325101 2.456171 6.360369 2.143153 4.584954 5.106425 5.453349 3.545616 3.876515 4.283982 4.255994 3.422855 4.854066 5.117739 4.368679 4.906587 5.251917 6.243529 1.082978 0.000000 4.449850 4.764807 6.087292 6.732165 6.602257 7.642338 3.888623 3.203072 3.687658 2.922224 2.538721 2.632915 1.484955 2.509535 3.451726 3.020341 2.685274 6.946951 7.974027 5.578224 5.745684 4.566674 5.616907 0.000000 5.197282 5.313374 6.623589 7.536208 7.009042 8.496923 4.197845 3.956337 4.310128 3.877123 2.969328 2.732525 2.078157 3.033550 3.828991 3.842320 3.079998 7.619368 8.626324 6.426882 6.670404 4.591395 5.648320 1.102121 0.000000 5.084396 5.458794 6.710713 7.216074 7.235595 8.063343 4.702656 3.939148 4.518541 3.412258 3.451476 3.698112 2.155256 2.655765 3.721823 2.984954 2.441975 7.487380 8.488323 6.081350 6.168419 5.376399 6.380905 1.092531 1.770580 0.000000 4.328761 4.894950 6.274147 6.634720 6.907267 7.491782 4.169659 2.896104 3.102545 2.543686 2.662971 2.572726 2.155893 3.368244 4.263071 3.634941 3.687724 7.019355 8.086721 5.363238 5.374195 5.011073 6.074802 1.093836 1.763204 1.801195 0.000000 3.627807 3.997051 4.614046 4.556835 5.258386 5.179896 4.305395 3.760845 4.802738 3.250643 4.023469 5.052958 3.389204 2.690654 3.023110 1.454978 3.060192 4.858873 5.643136 3.946282 4.189266 5.244020 5.801127 4.191943 5.135683 3.997055 4.603703 0.000000 3.296798 4.007633 4.715867 4.219221 5.518040 4.764375 4.459039 3.358173 4.302925 2.681693 3.995350 4.979024 3.552585 3.232865 3.682810 2.012299 3.697130 4.797588 5.648225 3.427402 3.449452 5.568025 6.182603 4.193698 5.232382 4.055443 4.366001 0.999717 0.000000 3.683255 3.761212 3.928084 3.924405 4.477128 4.479060 4.385847 4.335747 5.380943 4.103620 4.586506 5.678464 4.260816 3.424185 3.283019 2.389301 3.926452 4.000661 4.595767 3.772319 4.236975 5.204892 5.502849 5.338519 6.201392 5.284425 5.767315 1.440942 2.012102 0.000000 4.371521 4.605553 4.616398 4.129622 5.203513 4.427147 5.389045 5.100601 6.087184 4.761590 5.556925 6.644300 5.247625 4.449143 4.366645 3.335677 4.857956 4.379078 4.831188 4.130634 4.428281 6.246243 6.492789 6.217452 7.138796 6.074425 6.569574 2.077700 2.379286 1.094454 0.000000 4.385234 4.150424 4.207965 4.697931 4.507019 5.302018 4.559011 4.992618 6.071756 4.849743 4.918430 5.987796 4.448035 3.343601 2.996283 2.581774 3.691896 4.482935 4.961359 4.658348 5.235066 5.123279 5.324631 5.587153 6.323954 5.490882 6.189058 2.046576 2.887930 1.091576 1.781930 0.000000 2.859976 2.843713 2.884512 2.934104 3.526372 3.603917 3.716854 3.803451 4.795429 3.808802 4.135518 5.221201 4.174666 3.565835 3.264255 2.682236 4.313897 2.921158 3.584456 2.913291 3.571161 4.589393 4.812124 5.396175 6.226004 5.558325 5.725346 2.106226 2.382880 1.093816 1.790655 1.787567 0.000000 3.442603 4.596100 5.398498 4.282656 6.366084 4.637754 5.167353 3.295911 3.903548 2.405369 4.448468 5.250726 4.295610 4.459455 5.026570 3.394641 4.970049 5.256218 6.156773 3.232564 2.732162 6.435893 7.119807 4.598147 5.691767 4.542529 4.361422 2.672621 1.675387 3.495711 3.597248 4.487081 3.576288 0.000000 3.818768 4.986565 5.587558 4.091445 6.585574 4.221361 5.769697 3.964166 4.504829 3.201856 5.213828 6.040774 5.175682 5.255698 5.712531 4.125273 5.786617 5.199201 5.999439 3.241685 2.598927 7.045222 7.635112 5.558847 6.648660 5.504773 5.306234 3.169214 2.211604 3.678674 3.516099 4.736993 3.719337 0.971263 0.000000 4.653887 5.801658 6.728908 5.706206 7.666306 6.033842 6.134218 4.126662 4.594834 3.063726 5.147410 5.797026 4.723441 4.972282 5.753987 4.018465 5.237804 6.676902 7.591494 4.590925 3.995029 7.364137 8.155941 4.578806 5.660180 4.287028 4.253924 3.438223 2.578124 4.548781 4.616459 5.424236 4.833435 1.439832 1.982065 0.000000 5.460053 6.512485 7.337034 6.301356 8.231685 6.551093 6.863074 5.055965 5.621155 4.006505 5.955629 6.669398 5.352085 5.358443 6.131393 4.330354 5.458691 7.234070 8.075031 5.331025 4.777256 8.039911 8.792596 5.211636 6.278493 4.725767 5.042410 3.525161 2.813426 4.606045 4.495785 5.410203 5.101953 2.105085 2.380696 1.095670 0.000000 5.114986 6.384966 7.322273 6.073675 8.314864 6.298781 6.767525 4.536316 4.766872 3.517743 5.721349 6.250053 5.471768 5.898623 6.680915 5.003977 6.211990 7.176918 8.092537 4.917261 4.130635 8.041759 8.847693 5.205967 6.248258 5.001714 4.676103 4.469207 3.552870 5.494332 5.506927 6.424777 5.664723 2.094015 2.357275 1.094769 1.792378 0.000000 4.621128 5.667683 6.747035 6.086509 7.621113 6.576050 5.736553 3.798340 4.270980 2.708884 4.582222 5.133969 3.986937 4.360505 5.264731 3.606645 4.543302 6.916545 7.892988 4.877022 4.428314 6.899096 7.776933 3.614342 4.668782 3.269798 3.300285 3.413947 2.722177 4.712901 5.000696 5.460309 5.007389 2.036826 2.850016 1.092022 1.784071 1.781811 0.000000 5.174767 4.279914 5.069039 7.062501 4.845224 8.147945 2.866493 4.809402 5.212776 5.507620 3.273965 3.083060 3.543039 3.842436 3.447130 4.914537 4.387817 6.438257 7.176079 6.529745 7.304498 1.912723 2.540883 4.395519 3.964114 5.197350 4.980147 6.258854 6.648864 6.505402 7.594844 6.293175 6.110073 7.530059 8.282282 8.189559 8.845501 8.874859 7.505566 0.000000 0.4332837 0.2126890 0.1702212 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 312 312 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -748.255032338106 -748.255032338 1 7.346269113065e+02 -4.456628337709e+03 1.603508029399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=968919720. IVT= 320675 IEndB= 320675 NGot= 5502926848 MDV= 4549486544 LenX= 4549486544 LenY= 4549388134 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 43660 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926149 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=972169173. 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= 43660 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 3.03D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.05D+01 8.19D-01. 120 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 2.15D-01 5.63D-02. 120 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 5.81D-04 3.27D-03. 120 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 5.45D-07 7.82D-05. 77 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 4.07D-10 2.02D-06. 5 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 3.08D-13 6.07D-08. 2 vectors produced by pass 7 Test12= 1.53D-14 1.00D-09 XBig12= 2.99D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 684 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.461 -25.070 328.982 34.844 6.551 178.531 254.805 -36.420 384.824 47.718 8.000 226.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4759.800S 2024-01-30T10:18:47.000 -10.24474 -10.24311 -10.23365 -10.22302 -10.22185 -10.21780 -10.21714 -10.21466 -10.20919 -10.20721 -10.20606 -10.20570 -1.06743 -1.05195 -0.92016 -0.87870 -0.84533 -0.81987 -0.78392 -0.75607 -0.74939 -0.73680 -0.71467 -0.71100 -0.67716 -0.64932 -0.60480 -0.59318 -0.56632 -0.55553 -0.53929 -0.52858 -0.52300 -0.50672 -0.50622 -0.48858 -0.47081 -0.47040 -0.46881 -0.46292 -0.46166 -0.45652 -0.45161 -0.43247 -0.42393 -0.42360 -0.41495 -0.40595 -0.40016 -0.39370 -0.38581 -0.38064 -0.36607 -0.35987 -0.35411 -0.35200 -0.31859 -0.31106 -0.30680 -0.30432 -0.27062 -0.24205 -0.11917 -0.06377 -0.02644 -0.01361 0.02286 0.03194 0.06106 0.08833 0.09129 0.09271 0.10534 0.10880 0.11258 0.11903 0.12216 0.12801 0.13501 0.14296 0.14604 0.15008 0.15379 0.15517 0.15913 0.16037 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