Gaussian 16 GINC-KWY-DESKTOP KWY Title CardRequired ES64L-G16RevA.03 28-Feb-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 (5D, 7F) 6-311G(d,p) RM062X 6-311G(d,p) FTS #p opt=(recalc=15,modredundant,gdiis,TS,noeigen,maxstep=6,notrust) freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x nosymm 248.1468000000001 1 1 AuxInfo=1/0/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;33,32/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOCHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s32;s33;s33;s33;s11;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/O-Acyloxocarbenium/newdata_alt_YH-P04-J035-SM-H-diastereomer_scanTS.log chk=newdata_alt_YH-P04-J035-SM-H-diastereomer_scanTS.chk #p opt=(recalc=15,modredundant,gdiis,TS,noeigen,maxstep=6,notrust) fre 1/5=1,8=6,9=1,10=4,11=1,18=120,19=11,26=3,38=1,71=15/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32201,71=2,72=9,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=6,9=1,10=4,11=1,18=20,19=11,26=3,71=15/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=2,72=9,74=-55,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=6,9=1,11=1,18=20,19=11,26=3,71=15/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 16 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 21 28 28 28 32 32 33 33 33 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 37 13 23 28 24 25 26 32 29 30 31 33 38 34 35 36 1.3847 1.3945 1.0839 1.3989 1.0835 1.3951 1.3538 1.399 1.083 1.3915 1.5093 1.0832 1.5372 1.0915 1.0928 1.4236 1.5144 1.5277 1.3972 1.4605 1.1088 1.0958 1.2528 3.4914 1.0918 1.551 1.1582 1.4194 1.0914 1.0913 1.0919 2.1363 1.0878 1.0942 1.0939 1.4236 0.9632 1.0943 1.0935 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 10 12 12 32 11 8 8 12 3 8 8 8 24 24 25 10 16 16 16 29 29 30 11 11 11 21 21 33 32 32 32 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 21 28 28 28 28 28 28 32 32 32 32 32 32 33 33 33 33 33 33 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 37 32 37 37 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 21 33 38 33 38 38 34 35 36 35 36 36 120.6806 119.4321 119.8865 119.8503 121.6258 118.522 119.8249 115.9736 124.2012 119.9431 120.9748 119.0799 120.0665 119.5028 120.4293 119.6338 120.5257 119.8403 112.2573 110.4256 110.4003 107.8552 107.5074 108.2503 106.5825 107.3369 113.5404 106.8863 113.4975 108.6303 115.8667 112.8516 115.2 108.9433 104.9944 107.8685 106.5675 122.5703 65.4947 121.2185 118.6967 116.1872 86.0306 121.6272 111.6241 135.3714 112.9351 117.812 109.3244 107.8091 113.2468 109.1611 108.6723 108.5596 155.1706 105.9729 111.1501 111.1719 109.4087 109.4115 109.6436 32.6997 134.5361 112.5815 107.2685 144.0258 108.3504 111.7619 111.3787 107.201 109.2107 108.8004 108.3825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 9 11 22 10 32 37 10 10 10 12 12 12 37 37 37 11 11 3 3 3 10 10 10 11 11 11 21 21 21 38 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 16 16 16 21 21 21 32 32 32 32 32 32 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 21 21 21 12 12 12 32 32 32 32 32 32 32 32 32 13 13 28 28 28 32 32 32 33 33 33 33 33 33 33 33 33 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 32 37 12 32 37 12 32 37 32 32 32 13 13 13 21 33 38 21 33 38 21 33 38 8 23 29 30 31 11 33 38 34 35 36 34 35 36 34 35 36 -0.1963 -179.6809 179.4912 0.0067 0.0386 179.8764 -179.6475 0.1903 0.1061 -179.7179 179.6066 -0.2175 0.1397 -179.3067 179.9484 0.5021 179.8775 0.062 -0.2977 179.2736 179.1591 -1.2696 0.2088 -179.6301 -179.3585 0.8026 -98.536 21.8574 141.5299 81.0337 -158.5729 -38.9004 -67.4561 178.3101 58.2411 170.6734 56.4396 -63.6294 54.147 -60.0868 179.8442 -177.8928 -63.353 56.384 156.1404 -27.2086 42.1105 -141.2386 -80.7131 95.9379 52.9684 -65.585 174.2929 174.8964 56.343 -63.7791 -66.3645 175.082 54.96 47.8343 -72.7362 167.6144 -10.4791 -120.0516 171.3698 115.7635 6.1911 -62.3875 -130.8765 119.551 50.9724 102.3228 -22.4525 -136.7259 -6.1143 71.6803 172.1236 -5.7439 34.6339 -172.7999 -120.8907 -80.5129 72.0533 121.3134 161.6911 -45.7426 -10.96 171.5941 179.8325 61.0588 -61.3788 16.5981 -134.483 37.2133 89.0546 -148.483 -30.0778 110.5544 -126.9833 -8.578 -64.3177 58.1447 176.55 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 38 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 1.84D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Berny optimization. saddle point Step number 18 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00304 0.00036 0.00068 0.00091 0.00185 0.00242 0.00275 0.00444 0.00497 0.00528 0.00681 0.00791 0.00931 0.01523 0.01639 0.01731 0.01797 0.01816 0.01868 0.02161 0.02246 0.02409 0.02516 0.02881 0.02916 0.03314 0.03473 0.03992 0.04144 0.04293 0.04367 0.04580 0.04891 0.04930 0.05053 0.05486 0.05603 0.06843 0.07121 0.07823 0.08099 0.08577 0.08587 0.08670 0.09191 0.10491 0.10709 0.11084 0.11411 0.11854 0.12419 0.12572 0.13436 0.13555 0.14095 0.16017 0.16808 0.17886 0.18292 0.18407 0.18568 0.18818 0.18880 0.18950 0.19615 0.19983 0.21189 0.22481 0.23101 0.23830 0.24912 0.25271 0.28113 0.28465 0.29059 0.30609 0.33471 0.33565 0.33713 0.33810 0.33834 0.33897 0.34328 0.34623 0.34754 0.34815 0.34909 0.35306 0.35324 0.35447 0.35643 0.36082 0.36364 0.36545 0.36997 0.37172 0.37304 0.38180 0.39292 0.40679 0.43288 0.47408 0.48565 0.51466 0.53453 0.60051 0.64427 1.11524 R24 R32 A55 A39 D76 1 -0.41665 0.40728 -0.34202 0.21967 0.18657 D82 D81 A41 D93 A66 1 2 0.00020385 0.00000004 0.00000036 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.61676 2.63540 2.04833 2.64348 2.04762 2.63630 2.55838 2.64370 2.04676 2.62968 2.85225 2.04696 2.90478 2.06273 2.06516 2.69052 2.86238 2.88733 2.64074 2.75788 2.09686 2.07110 2.36831 6.62467 2.06285 2.92617 2.18931 2.68228 2.06264 2.06213 2.06290 3.93832 2.05572 2.06763 2.06701 2.69067 1.82019 2.06788 2.06618 2.06091 2.10653 2.08438 2.09226 2.09164 2.12287 2.06863 2.09121 2.02427 2.16769 2.09373 2.11114 2.07828 2.09544 2.08434 2.10336 2.08779 2.10341 2.09198 1.95919 1.92579 1.92869 1.88271 1.87568 1.88945 1.86002 1.87422 1.97960 1.86468 1.98161 1.89753 2.02221 1.97138 2.00953 1.90235 1.83153 1.88256 1.85930 2.14017 1.10991 2.11560 2.09471 2.02694 1.51219 2.12190 1.94856 2.36142 1.97204 2.05616 1.90709 1.88175 1.97910 1.90479 1.89594 1.89410 2.76095 1.84972 1.93999 1.94036 1.90950 1.90948 1.91356 0.55265 2.36497 1.94545 1.91966 2.46750 1.89144 1.94942 1.94396 1.87076 1.90649 1.89926 1.89235 -0.00350 -3.13613 3.13283 0.00020 0.00006 3.13999 -3.13625 0.00368 0.00259 -3.13660 3.13550 -0.00369 0.00173 -3.13086 3.14070 0.00812 3.13888 -0.00019 -0.00517 3.12643 3.12758 -0.02400 0.00428 -3.13566 -3.12722 0.01603 -1.73246 0.36807 2.45711 1.39909 -2.78356 -0.69451 -1.19340 3.09668 0.99980 2.96447 0.97138 -1.12550 0.93077 -1.06233 3.12397 -3.10302 -1.10344 0.98818 2.73240 -0.46646 0.74242 -2.45643 -1.40252 1.68181 0.92281 -1.14535 3.04039 3.04955 0.98139 -1.11605 -1.16078 3.05424 0.95680 0.82769 -1.27591 2.91988 -0.17983 -2.10323 2.99611 2.02256 0.09917 -1.08467 -2.28335 2.07644 0.89260 1.76539 -0.41315 -2.40677 -0.10091 1.22749 3.00796 -0.09718 0.66836 -2.96096 -2.08851 -1.32298 1.33089 2.12811 2.89365 -0.73567 -0.20247 2.98287 3.13916 1.06611 -1.07079 0.31271 -2.28580 0.73395 1.53304 -2.61307 -0.54578 1.93049 -2.21563 -0.14833 -1.13108 1.00599 3.07329 -0.00000 0.00000 0.00000 -0.00000 0.00000 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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-0.00001 -0.00010 0.00011 0.00034 -0.00014 0.00008 0.00031 -0.00009 0.00013 0.00035 -0.00014 -0.00014 -0.00003 -0.00003 -0.00003 0.00010 0.00016 0.00080 0.00006 0.00006 0.00006 0.00027 0.00027 0.00027 -0.00014 -0.00015 -0.00015 2.61676 2.63540 2.04833 2.64348 2.04762 2.63630 2.55838 2.64370 2.04676 2.62968 2.85226 2.04696 2.90478 2.06273 2.06516 2.69053 2.86237 2.88733 2.64075 2.75788 2.09683 2.07111 2.36831 6.62400 2.06285 2.92619 2.18930 2.68228 2.06264 2.06213 2.06290 3.93820 2.05572 2.06763 2.06701 2.69067 1.82019 2.06788 2.06618 2.06091 2.10654 2.08438 2.09225 2.09164 2.12287 2.06863 2.09121 2.02428 2.16769 2.09373 2.11114 2.07828 2.09544 2.08434 2.10337 2.08779 2.10341 2.09199 1.95917 1.92578 1.92871 1.88271 1.87569 1.88945 1.86002 1.87425 1.97958 1.86464 1.98163 1.89754 2.02221 1.97140 2.00952 1.90234 1.83156 1.88252 1.85931 2.14016 1.11002 2.11560 2.09473 2.02695 1.51210 2.12189 1.94852 2.36145 1.97204 2.05616 1.90708 1.88176 1.97912 1.90479 1.89594 1.89410 2.76062 1.84972 1.93999 1.94037 1.90950 1.90948 1.91356 0.55280 2.36513 1.94538 1.91974 2.46748 1.89144 1.94941 1.94396 1.87076 1.90649 1.89927 1.89235 -0.00350 -3.13614 3.13284 0.00020 0.00006 3.14000 -3.13625 0.00369 0.00258 -3.13661 3.13550 -0.00369 0.00174 -3.13087 3.14072 0.00812 3.13896 -0.00012 -0.00518 3.12637 3.12759 -0.02404 0.00428 -3.13567 -3.12716 0.01608 -1.73246 0.36806 2.45712 1.39904 -2.78363 -0.69457 -1.19356 3.09656 0.99966 2.96434 0.97127 -1.12563 0.93062 -1.06244 3.12385 -3.10311 -1.10352 0.98810 2.73258 -0.46628 0.74261 -2.45625 -1.40234 1.68199 0.92280 -1.14535 3.04039 3.04954 0.98139 -1.11605 -1.16082 3.05421 0.95677 0.82758 -1.27607 2.91971 -0.17965 -2.10313 2.99625 2.02278 0.09930 -1.08451 -2.28314 2.07657 0.89276 1.76523 -0.41335 -2.40693 -0.10097 1.22758 3.00794 -0.09728 0.66847 -2.96062 -2.08865 -1.32290 1.33119 2.12802 2.89377 -0.73532 -0.20261 2.98273 3.13913 1.06608 -1.07082 0.31281 -2.28564 0.73474 1.53311 -2.61302 -0.54572 1.93076 -2.21536 -0.14807 -1.13122 1.00584 3.07314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000821 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.593567e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 21 28 28 28 32 32 33 33 33 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 37 13 23 28 24 25 26 32 29 30 31 33 38 34 35 36 1.3847 1.3946 1.0839 1.3989 1.0836 1.3951 1.3538 1.399 1.0831 1.3916 1.5093 1.0832 1.5371 1.0915 1.0928 1.4238 1.5147 1.5279 1.3974 1.4594 1.1096 1.096 1.2533 3.5056 1.0916 1.5485 1.1585 1.4194 1.0915 1.0912 1.0916 2.0841 1.0878 1.0941 1.0938 1.4238 0.9632 1.0943 1.0934 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 10 12 12 32 11 8 8 12 3 8 8 8 24 24 25 10 16 16 16 29 29 30 11 11 11 21 21 33 32 32 32 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 21 28 28 28 28 28 28 32 32 32 32 32 32 33 33 33 33 33 33 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 37 32 37 37 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 21 33 38 33 38 38 34 35 36 35 36 36 120.6955 119.4264 119.8774 119.8424 121.6317 118.524 119.8178 115.9824 124.1997 119.962 120.9595 119.0765 120.0599 119.4241 120.5135 119.6217 120.5164 119.8618 112.2535 110.3394 110.5057 107.8712 107.4687 108.2574 106.5715 107.3846 113.4227 106.8385 113.5382 108.7206 115.8642 112.9518 115.1374 108.9966 104.939 107.8627 106.5303 122.6224 63.5931 121.2151 120.0178 116.1353 86.6421 121.5757 111.6442 135.2996 112.9894 117.8095 109.2683 107.8166 113.394 109.1366 108.6295 108.5242 158.1907 105.9813 111.1532 111.1747 109.4061 109.405 109.6387 31.6647 135.5031 111.4661 109.9883 141.3776 108.3713 111.6934 111.3809 107.1865 109.234 108.8198 108.4235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 9 11 22 10 32 37 10 10 10 12 12 12 37 37 37 11 11 3 3 3 10 10 10 11 11 11 21 21 21 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 16 16 16 21 21 21 32 32 32 32 32 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 21 21 21 12 12 12 32 32 32 32 32 32 32 32 32 13 13 28 28 28 32 32 32 33 33 33 33 33 33 33 33 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 32 37 12 32 37 12 32 37 32 32 32 13 13 13 21 33 38 21 33 38 21 33 38 8 23 29 30 31 11 33 38 34 35 36 34 35 36 34 35 -0.2003 -179.6871 179.4981 0.0113 0.0034 179.9079 -179.6936 0.2109 0.1481 -179.7139 179.6508 -0.2113 0.0989 -179.3849 179.949 0.4652 179.8445 -0.0108 -0.2962 179.1315 179.1973 -1.375 0.245 -179.6601 -179.1763 0.9186 -99.2628 21.0887 140.7823 80.1622 -159.4863 -39.7927 -68.377 177.4269 57.2845 169.8518 55.6557 -64.4867 53.329 -60.8671 178.9905 -177.7897 -63.2227 56.6187 156.5547 -26.7263 42.5377 -140.7433 -80.3586 96.3604 52.8734 -65.6238 174.2018 174.7265 56.2292 -63.9452 -66.5075 174.9953 54.8209 47.4233 -73.1042 167.2966 -10.3038 -120.5061 171.6647 115.8843 5.6819 -62.1472 -130.8263 118.9713 51.1422 101.1496 -23.6715 -137.8977 -5.7816 70.33 172.3432 -5.5677 38.294 -169.6507 -119.6629 -75.8011 76.2542 121.932 165.7938 -42.151 -11.6006 170.9058 179.8609 61.0836 -61.3517 17.917 -130.9667 42.052 87.8369 -149.7181 -31.2708 110.6087 -126.9463 -8.4989 -64.8061 57.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. 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 0 248.1468000000001 AuxInfo=1/0/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;33,32/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOCHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s32;s33;s33;s33;s11;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384711 0.000000 2.408844 1.398873 0.000000 2.781965 2.417517 1.395102 0.000000 2.408295 2.789148 2.419100 1.399036 0.000000 1.394487 2.415072 2.792558 2.417510 1.391526 0.000000 3.796613 4.298399 3.797477 2.512994 1.509325 2.518307 0.000000 4.518552 5.076895 4.630720 3.428129 2.529521 3.278856 1.537165 0.000000 4.260231 5.122930 5.060160 4.100980 2.945718 3.059825 2.374552 1.423579 0.000000 5.339599 6.185041 6.162084 5.279224 4.249058 4.289420 3.682738 2.390419 1.397154 0.000000 6.603486 7.386265 7.178957 6.123966 5.146923 5.437556 4.210639 2.796777 2.381161 1.460488 0.000000 6.845463 7.544954 7.155034 5.946700 5.026985 5.571464 3.817564 2.535790 2.695902 2.381665 1.252755 0.000000 5.927349 6.513517 5.984697 4.681313 3.825220 4.610884 2.458410 1.514431 2.360624 2.856959 2.452086 1.550984 0.000000 1.083919 2.137142 3.388930 3.865860 3.390814 2.150767 4.667095 5.294496 4.787020 5.747374 7.089940 7.457424 6.673172 0.000000 2.159868 1.083549 2.139732 3.389466 3.872478 3.406131 5.381661 6.125451 6.112214 7.101162 8.352834 8.572485 7.578683 2.485611 0.000000 3.610398 2.334216 1.353836 2.429507 3.685908 4.143983 4.942250 5.727064 6.281783 7.313388 8.275527 8.212188 7.021659 4.470264 2.523149 0.000000 3.864852 3.406163 2.162072 1.083045 2.145499 3.391710 2.693959 3.533621 4.516849 5.632999 6.261313 5.910960 4.563782 4.948728 4.290427 2.720232 0.000000 4.540185 4.788023 4.003647 2.620967 2.149293 3.391940 1.091548 2.140858 3.305822 4.496894 4.782427 4.150504 2.627856 5.493007 5.846176 4.946767 2.368767 0.000000 4.061160 4.797178 4.510258 3.337236 2.149936 2.703718 1.092823 2.137249 2.538680 3.862829 4.330379 3.911520 2.653823 4.773731 5.863759 5.720682 3.620077 1.769993 0.000000 4.879596 5.099780 4.449105 3.378672 3.040799 3.933215 2.563739 1.527746 2.468777 2.928255 3.304283 3.182248 2.470984 5.734562 6.057785 5.301106 3.279675 2.812270 3.478264 0.000000 5.465760 6.150971 6.101013 5.346828 4.534462 4.607956 4.197325 2.843649 2.121470 1.108786 2.049481 3.018206 3.498674 5.886772 6.989765 7.138948 5.678347 4.948962 4.604047 2.788421 0.000000 5.554405 6.560008 6.748872 5.980315 4.844743 4.586711 4.398428 3.308223 2.036388 1.095812 2.077488 3.122489 3.729955 5.763120 7.417085 7.957582 6.463138 5.312611 4.377558 3.976313 1.767236 0.000000 6.652136 7.165888 6.513504 5.140455 4.400191 5.318910 2.917768 2.476193 3.438133 3.988184 3.405632 2.268707 1.158206 7.445579 8.243526 7.475492 4.849003 2.698434 2.974867 3.315430 4.642903 4.803579 0.000000 5.351816 5.360564 4.451950 3.298489 3.294400 4.445218 2.750042 2.151457 3.387946 3.947226 4.109162 3.706067 2.750428 6.308644 6.309178 5.118052 2.852052 2.559255 3.744390 1.091425 3.847881 5.009463 3.247920 0.000000 4.144896 4.262230 3.708165 2.893912 2.721998 3.440817 2.825424 2.131881 2.679750 3.200707 3.955585 4.077782 3.407475 4.985066 5.150863 4.549351 3.024486 3.235039 3.785151 1.091346 2.862131 4.116656 4.293240 1.778808 0.000000 5.739709 6.003321 5.421050 4.434346 4.072294 4.822247 3.524828 2.200672 2.817028 2.729241 2.843473 2.884380 2.716339 6.510201 6.913093 6.216921 4.320440 3.782317 4.319482 1.091870 2.353246 3.799238 3.608487 1.773820 1.772503 0.000000 2.156972 3.397124 3.875796 3.398349 2.147054 1.083245 2.719188 3.285945 2.695117 3.875149 5.024837 5.236201 4.449784 2.484805 4.305244 5.227023 4.282554 3.732242 2.537021 4.241901 4.387288 3.967899 5.194699 4.891982 3.912126 5.008090 0.000000 4.782930 3.636644 2.374984 2.802097 4.200457 5.017789 5.142412 5.882221 6.711428 7.713103 8.474320 8.248139 6.993574 5.735775 3.940068 1.419355 2.505744 4.857255 6.017710 5.283533 7.522051 8.497447 7.292019 4.820391 4.717453 6.169844 6.078627 0.000000 5.606764 4.345627 3.249093 3.866874 5.260164 5.994545 6.230246 6.941308 7.754573 8.714810 9.486612 9.278597 8.046349 6.482104 4.410186 2.011905 3.584740 5.925868 7.099641 6.259513 8.458920 9.493458 8.330496 5.771420 5.658672 7.087427 7.069161 1.087847 0.000000 5.008498 4.001531 2.697137 2.784665 4.118719 5.065075 4.884564 5.370022 6.271857 7.146386 7.822587 7.603322 6.437707 6.001973 4.434115 2.081453 2.299581 4.580111 5.870662 4.547716 6.866512 8.002884 6.776078 4.026948 4.018868 5.340002 6.081207 1.094162 1.780920 0.000000 5.007941 4.001983 2.699533 2.788419 4.122380 5.065966 4.894620 5.830063 6.768426 7.874641 8.537631 8.170516 6.799253 5.998411 4.431198 2.081482 2.296970 4.443868 5.682150 5.426772 7.823641 8.675283 6.940639 4.856431 5.038048 6.385407 6.080762 1.093857 1.780701 1.788409 0.000000 6.691054 7.014652 6.759373 6.141466 5.765679 6.066947 5.561458 4.191074 4.019296 3.176901 3.491368 4.237857 4.752605 7.198183 7.724601 7.489876 6.260968 6.055980 6.238738 3.302423 2.136306 3.817076 5.762898 4.082926 3.272096 2.434999 6.131041 7.661594 8.443154 6.803791 8.140524 0.000000 6.144047 6.252445 6.013381 5.646630 5.524255 5.787026 5.673763 4.552780 4.459863 3.957610 4.603105 5.271812 5.445878 6.657119 6.830932 6.587281 5.820512 6.156423 6.478786 3.444475 2.897620 4.579907 6.453253 4.132391 2.993028 2.895675 6.056766 6.815991 7.495812 5.973280 7.445074 1.423644 0.000000 6.267423 6.170472 5.707385 5.321607 5.435163 5.921310 5.587721 4.577959 4.811199 4.523868 5.044276 5.483094 5.449750 6.915599 6.750612 6.116583 5.323816 5.892066 6.509342 3.224150 3.566414 5.303544 6.341710 3.644663 2.793392 2.763430 6.344543 6.150075 6.777627 5.222001 6.788737 2.092712 1.094303 0.000000 6.827140 6.895528 6.759704 6.549125 6.474087 6.619465 6.719678 5.617456 5.412431 4.804525 5.458178 6.224731 6.503795 7.235506 7.347916 7.241854 6.764410 7.227641 7.505541 4.536200 3.705608 5.274506 7.521369 5.198797 4.031200 3.966538 6.879671 7.521486 8.104792 6.692722 8.241666 2.087426 1.093461 1.783427 0.000000 5.131174 5.316774 5.236622 4.961874 4.758776 4.851409 5.094477 4.128335 3.866909 3.562698 4.515366 5.225945 5.242768 5.591462 5.891450 5.923716 5.312210 5.704972 5.854975 3.226750 2.590336 4.098361 6.304909 4.042179 2.536572 2.974306 5.124229 6.344356 7.070643 5.625487 6.972671 2.033380 1.090655 1.776596 1.771263 0.000000 7.550665 8.344948 8.172657 7.158117 6.207304 6.437789 5.301504 3.869523 3.392018 2.231111 1.091764 1.992110 3.429109 7.972715 9.276903 9.243034 7.284552 5.849264 5.402647 4.199495 2.538285 2.512955 4.260520 4.982921 4.818164 3.538033 5.985157 9.434237 10.422008 8.732357 9.541896 3.585230 4.878572 5.416009 5.588574 4.948655 0.000000 7.609679 7.869637 7.529345 6.886187 6.585183 6.974994 6.293732 4.886637 4.839516 3.936986 3.962306 4.616531 5.251748 8.142572 8.566925 8.174480 6.897495 6.685336 6.989567 3.909371 2.970153 4.575411 6.169031 4.531973 4.000991 2.922944 7.054116 8.227782 8.963433 7.302255 8.710279 0.963154 1.953920 2.368803 2.325420 2.832443 3.867332 0.000000 0.5073768 0.2173771 0.1941907 -10.75920 -10.74500 -10.67442 -10.65236 -10.61354 -10.58648 -10.58283 -10.57113 -10.56725 -10.56131 -10.55156 -10.54940 -10.54512 -10.54337 -1.34510 -1.28378 -1.23424 -1.19993 -1.15594 -0.98558 -0.96334 -0.91127 -0.87977 -0.85508 -0.84198 -0.81896 -0.79457 -0.78366 -0.77008 -0.70301 -0.69288 -0.68274 -0.67131 -0.65224 -0.63488 -0.62114 -0.60774 -0.59991 -0.58359 -0.58230 -0.56720 -0.56236 -0.55341 -0.54565 -0.53616 -0.52509 -0.52140 -0.51421 -0.50581 -0.49797 -0.49494 -0.48503 -0.48033 -0.47080 -0.45990 -0.45066 -0.43965 -0.42714 -0.42408 -0.41948 -0.39886 -0.39585 -0.38464 -0.36733 -0.31810 -0.28578 -0.10050 -0.02162 0.00621 0.02684 0.04686 0.05827 0.07733 0.07824 0.09001 0.09690 0.10615 0.11158 0.11481 0.12001 0.12467 0.13386 0.13988 0.14612 0.14883 0.15456 0.16136 0.16554 0.17138 0.18043 0.18970 0.19528 0.19698 0.20988 0.21708 0.22212 0.24289 0.24360 0.25786 0.27490 0.29211 0.29770 0.30276 0.31166 0.32627 0.33278 0.34096 0.34701 0.34847 0.35264 0.36052 0.36882 0.38549 0.39353 0.39719 0.40914 0.41767 0.42314 0.42745 0.44004 0.44485 0.45494 0.46716 0.47505 0.47634 0.47971 0.48135 0.48898 0.49811 0.50466 0.51300 0.51474 0.52378 0.52833 0.53356 0.54510 0.55627 0.56328 0.56994 0.57374 0.58420 0.58764 0.60049 0.60408 0.60574 0.61352 0.62593 0.62685 0.62853 0.63754 0.64298 0.64980 0.65107 0.65796 0.66554 0.67098 0.67850 0.68120 0.68620 0.69493 0.70322 0.71025 0.71200 0.72028 0.73751 0.74950 0.76414 0.77456 0.77729 0.78924 0.81840 0.82578 0.83409 0.85622 0.86654 0.88174 0.88898 0.91043 0.91437 0.91851 0.93146 0.93879 0.94156 0.94993 0.96415 0.98553 0.99952 1.00575 1.01079 1.02550 1.02743 1.06073 1.06355 1.08553 1.09417 1.11032 1.11110 1.12740 1.12929 1.13735 1.15354 1.17385 1.19216 1.19846 1.20724 1.21086 1.22272 1.22875 1.24957 1.26859 1.28933 1.32752 1.34515 1.35643 1.38230 1.38770 1.40310 1.41581 1.43139 1.44329 1.45115 1.45960 1.47479 1.48191 1.48307 1.49091 1.49573 1.50494 1.50972 1.51585 1.52524 1.53048 1.54111 1.54385 1.55379 1.56815 1.57353 1.58056 1.58572 1.59380 1.59835 1.60310 1.60825 1.61062 1.62399 1.62630 1.62837 1.63670 1.64932 1.65278 1.65916 1.66737 1.67301 1.68880 1.70200 1.70869 1.71324 1.71500 1.72480 1.72939 1.74048 1.75498 1.75960 1.77694 1.78300 1.79288 1.79867 1.81675 1.83071 1.83843 1.84731 1.87628 1.90284 1.92612 1.93461 1.93898 1.94444 1.95606 1.95934 1.96484 1.97980 1.99236 1.99772 2.00889 2.01060 2.02241 2.03879 2.04604 2.06957 2.07421 2.09193 2.10981 2.11791 2.12084 2.12997 2.13994 2.16514 2.19902 2.20750 2.21099 2.22716 2.26054 2.29306 2.30701 2.32995 2.34045 2.35098 2.35385 2.35631 2.37418 2.38299 2.39154 2.40659 2.42959 2.44079 2.45144 2.45713 2.47489 2.49314 2.49693 2.50315 2.51669 2.51919 2.53233 2.54466 2.54971 2.56682 2.58076 2.60128 2.60853 2.61651 2.62622 2.63279 2.63943 2.64443 2.65268 2.65968 2.66310 2.67920 2.68602 2.69184 2.70908 2.73523 2.76047 2.77050 2.78920 2.81048 2.81421 2.82968 2.83819 2.84711 2.85627 2.86556 2.89574 2.90751 2.93200 2.94219 2.94606 2.95089 2.96531 2.97667 2.98604 3.04194 3.05882 3.06805 3.09591 3.11193 3.12342 3.12812 3.14379 3.18082 3.19201 3.20149 3.21983 3.24707 3.25099 3.27505 3.30710 3.30764 3.31369 3.34167 3.36927 3.38572 3.43080 3.43552 3.45266 3.49805 3.53179 3.54146 3.59702 3.63539 3.65156 3.70332 3.74937 3.78481 3.80890 3.81428 3.82560 3.83473 3.85040 3.85731 3.87826 3.91130 3.93727 3.98817 4.02397 4.04041 4.09320 4.10685 4.12878 4.15214 4.16683 4.19728 4.22450 4.30924 4.38922 4.86120 4.88279 4.97610 5.01394 5.02150 5.04843 5.13767 5.16237 5.38711 5.39685 5.43828 5.59131 5.70466 5.75209 5.83485 5.86286 23.60540 23.73359 23.79905 23.87177 23.89573 23.93929 23.94760 23.95338 23.99336 24.01039 24.03450 24.14667 24.17325 24.25700 49.89149 49.97313 50.00537 50.02502 50.03235 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 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3.865021 0.000000 0.5081703 0.2180814 0.1944624 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 475 475 475 475 475 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 1.84D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 475 475 475 475 475 MxSgAt= 38 MxSgA2= 38. 1 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11521 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 1.02D+02 4.21D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 9.19D+00 4.84D-01. 114 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.98D-01 4.93D-02. 114 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.27D-03 3.82D-03. 114 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 6.51D-06 1.71D-04. 114 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.89D-08 1.28D-05. 72 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 1.09D-10 7.87D-07. 13 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 3.81D-13 5.26D-08. 3 vectors produced by pass 8 Test12= 2.73D-14 1.00D-09 XBig12= 1.45D-15 3.10D-09. 2 vectors produced by pass 9 Test12= 2.73D-14 1.00D-09 XBig12= 9.72D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 774 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.429 -4.251 225.204 -37.191 -3.121 190.942 188.008 -2.583 218.674 -30.843 -6.715 185.234 -5.30029078e+00 -2.03635376e-01 4.95656253e-01 2.09429171e+02 -4.25079315e+00 2.25203660e+02 -3.71911703e+01 -3.12091733e+00 1.90942033e+02 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 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 8 6 1 1 1 1 1 0.000005969 0.000005276 -0.000015732 -0.000008394 -0.000000415 -0.000009688 0.000014509 -0.000014377 0.000031759 0.000018399 0.000014316 -0.000026652 0.000031635 -0.000006022 0.000017184 0.000000361 -0.000006803 -0.000001087 -0.000005778 0.000001325 -0.000010443 -0.000031607 0.000031767 0.000091953 0.000005238 -0.000006217 -0.000101806 -0.000007316 -0.000046975 0.000041879 0.000112967 0.000004397 -0.000648785 0.000026743 -0.000008212 -0.000064829 -0.000041873 0.000000012 0.000009113 0.000000789 -0.000000469 -0.000009295 -0.000005016 -0.000000544 -0.000009291 -0.000021356 -0.000006489 -0.000030171 -0.000006474 0.000003440 0.000005018 0.000004189 0.000001787 -0.000001860 0.000008383 0.000022254 -0.000008884 -0.000022133 0.000003192 -0.000005463 -0.000026828 0.000001306 0.000027760 0.000016046 0.000014337 -0.000022246 -0.000019257 0.000009812 0.000015765 0.000018240 -0.000007777 0.000011093 -0.000024050 -0.000002731 -0.000015599 0.000007743 0.000033434 0.000025696 0.000003543 0.000001778 -0.000005245 0.000013630 0.000001195 0.000011843 -0.000002505 -0.000008089 0.000002202 -0.000014050 -0.000005206 0.000002552 -0.000005445 -0.000009895 -0.000003228 -0.000054204 -0.000034878 0.000712924 -0.000007524 0.000054430 -0.000051788 -0.000003896 -0.000030105 0.000006862 0.000002523 -0.000026102 0.000012100 0.000005174 0.000010151 0.000001398 0.000006113 -0.000016041 0.000008703 0.000005510 0.000023140 0.000006289 0.000712924 0.000093714 (Enter /home/kwy/g16/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11521 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 1.02D+02 4.23D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 9.21D+00 4.86D-01. 114 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.97D-01 4.95D-02. 114 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.26D-03 3.84D-03. 114 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 6.50D-06 1.74D-04. 114 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.88D-08 1.28D-05. 72 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 1.09D-10 8.26D-07. 14 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 3.81D-13 5.30D-08. 3 vectors produced by pass 8 Test12= 2.73D-14 1.00D-09 XBig12= 1.44D-15 3.08D-09. 1 vectors produced by pass 9 Test12= 2.73D-14 1.00D-09 XBig12= 1.28D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 774 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -920.678372726865 -920.678373147891 -0.000000421025 -920.678373172344 -0.000000024454 -920.678373172877 -0.000000000533 -920.678373173290 -0.000000000413 -920.678373173 5 9.174040420690e+02 -5.124989376314e+03 1.789964990190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264838725 LenY= 40264612625 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. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 188.210 -3.993 218.753 -30.794 -7.797 185.124 (Enter /home/kwy/g16/l716.exe) PT59203.200S 2024-02-28T14:27:55.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 32 33 C C C C C C C C O C C O C O C O C O C 0.010182 0.011832 0.176108 0.032631 -0.139243 0.042204 0.142597 -0.134169 -0.349553 0.382589 0.565858 -0.254921 0.568527 -0.379953 0.228674 -0.209315 0.247340 -0.175776 0.234388 1.00000 -10.75895 -10.74483 -10.67422 -10.65154 -10.61355 -10.58646 -10.58288 -10.57100 -10.56723 -10.56139 -10.55161 -10.54934 -10.54513 -10.54337 -1.34519 -1.28325 -1.23390 -1.19993 -1.15640 -0.98551 -0.96326 -0.91141 -0.87960 -0.85507 -0.84218 -0.81884 -0.79460 -0.78383 -0.77005 -0.70293 -0.69287 -0.68263 -0.67118 -0.65220 -0.63459 -0.62105 -0.60770 -0.60015 -0.58322 -0.58205 -0.56719 -0.56236 -0.55340 -0.54555 -0.53611 -0.52528 -0.52164 -0.51459 -0.50547 -0.49796 -0.49480 -0.48499 -0.47998 -0.47046 -0.46011 -0.45056 -0.43958 -0.42769 -0.42431 -0.41900 -0.39865 -0.39583 -0.38408 -0.36783 -0.31809 -0.28580 -0.10039 -0.02145 0.00640 0.02673 0.04687 0.05842 0.07775 0.07848 0.08947 0.09751 0.10649 0.11156 0.11444 0.12051 0.12436 0.13400 0.14019 0.14508 0.14875 0.15509 0.16164 0.16619 0.17197 0.18070 0.18953 0.19517 0.19671 0.20973 0.21738 0.22236 0.24300 0.24386 0.25807 0.27469 0.29234 0.29775 0.30294 0.31127 0.32642 0.33260 0.34082 0.34635 0.34913 0.35269 0.36006 0.36875 0.38442 0.39387 0.39742 0.40868 0.41746 0.42425 0.42678 0.44011 0.44477 0.45472 0.46707 0.47456 0.47584 0.47954 0.48104 0.48906 0.49849 0.50472 0.51244 0.51471 0.52401 0.52834 0.53333 0.54504 0.55648 0.56301 0.57075 0.57403 0.58373 0.58822 0.60011 0.60299 0.60637 0.61371 0.62537 0.62691 0.62926 0.63775 0.64435 0.64995 0.65169 0.65806 0.66534 0.67070 0.67857 0.68152 0.68638 0.69478 0.70279 0.71078 0.71210 0.72155 0.73870 0.75006 0.76467 0.77472 0.77816 0.78899 0.81826 0.82544 0.83400 0.85611 0.86507 0.88069 0.88960 0.90978 0.91531 0.91723 0.93078 0.93936 0.94230 0.94938 0.96507 0.98687 1.00030 1.00417 1.01164 1.02599 1.02899 1.06101 1.06368 1.08669 1.09368 1.11072 1.11167 1.12713 1.12865 1.13719 1.15314 1.17380 1.19199 1.19778 1.20809 1.21282 1.22461 1.22902 1.25034 1.26836 1.28940 1.32684 1.34540 1.35591 1.38191 1.38765 1.40319 1.41647 1.43247 1.44390 1.45257 1.45982 1.47391 1.48104 1.48412 1.49019 1.49570 1.50477 1.50970 1.51584 1.52564 1.53127 1.54091 1.54435 1.55330 1.56808 1.57482 1.58039 1.58563 1.59344 1.59816 1.60283 1.60820 1.61186 1.62303 1.62670 1.62864 1.63688 1.64982 1.65341 1.66277 1.66821 1.67323 1.68950 1.70306 1.70860 1.71368 1.71633 1.72368 1.72860 1.74015 1.75474 1.75939 1.77741 1.78338 1.79285 1.79798 1.81546 1.83089 1.83845 1.84790 1.87576 1.90320 1.92597 1.93393 1.93929 1.94380 1.95601 1.95982 1.96517 1.98039 1.99273 1.99790 2.00858 2.01034 2.02287 2.03838 2.04661 2.06970 2.07450 2.09303 2.10860 2.11772 2.12084 2.13048 2.14289 2.16530 2.19829 2.20698 2.21037 2.22669 2.26040 2.29405 2.30804 2.33048 2.34062 2.35065 2.35301 2.35582 2.37237 2.38410 2.39243 2.40628 2.43016 2.44153 2.45323 2.45760 2.47532 2.49407 2.49677 2.50340 2.51872 2.52004 2.53235 2.54514 2.54955 2.56677 2.58096 2.60097 2.60742 2.61636 2.62540 2.63229 2.63953 2.64517 2.65480 2.66006 2.66228 2.67922 2.68626 2.69304 2.70903 2.73397 2.76089 2.77017 2.79087 2.81083 2.81494 2.82989 2.83733 2.84668 2.85497 2.86581 2.89585 2.90679 2.93132 2.94197 2.94596 2.95138 2.96649 2.97391 2.98612 3.04114 3.05928 3.06804 3.09603 3.11193 3.12304 3.12815 3.14326 3.18079 3.19262 3.20170 3.22006 3.24674 3.25060 3.27497 3.30716 3.30873 3.31275 3.34316 3.36924 3.38550 3.43204 3.43561 3.45274 3.49963 3.53075 3.54187 3.59717 3.63544 3.65154 3.70323 3.74957 3.78484 3.80896 3.81435 3.82599 3.83541 3.85037 3.85834 3.87857 3.91209 3.93587 3.99013 4.02274 4.04022 4.09366 4.10677 4.12857 4.15211 4.16703 4.19729 4.22453 4.30753 4.39027 4.86116 4.88280 4.97613 5.01027 5.02138 5.04893 5.13868 5.16307 5.38623 5.39671 5.44869 5.59169 5.70394 5.75222 5.83508 5.86279 23.60581 23.73362 23.79906 23.87109 23.89770 23.93920 23.94782 23.95342 23.99337 24.00936 24.03457 24.14658 24.17322 24.25689 49.89136 49.97305 50.00483 50.02539 50.03231 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H O C H H H H H -0.146092 -0.148507 0.176578 -0.146493 -0.140353 -0.105153 -0.279278 -0.135958 -0.349642 -0.125761 0.303963 -0.254288 0.567698 0.156864 0.159966 -0.379978 0.178764 0.208747 0.214847 -0.340499 0.252195 0.256780 -0.210114 0.198025 0.206746 0.166118 0.146449 -0.228574 0.168997 0.151203 0.155755 -0.476302 -0.211776 0.143673 0.152589 0.151437 0.260603 0.300774 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 32 33 C C C C C C C C O C C O C O C O C O C 0.010771 0.011459 0.176578 0.032270 -0.140353 0.041296 0.144316 -0.135958 -0.349642 0.383214 0.564566 -0.254288 0.567698 -0.379978 0.230390 -0.210114 0.247381 -0.175529 0.235923 1.00000 -5.33704176e+00 -2.32692964e-01 5.09504326e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.5654 -0.5914 1.2950 13.6399 -56.9116 -98.7045 -95.6531 -13.0125 -7.4534 9.5939 26.8448 -14.9481 -11.8967 -13.0125 -7.4534 9.5939 -252.7978 -6.6383 -84.4254 15.3661 -10.7319 -8.5074 -56.6817 1.4140 -32.5117 -14.8267 -3613.2622 -1021.1390 -1866.5763 -261.7697 314.4704 -106.4838 142.0238 542.9556 157.2225 -809.1613 -876.0464 -520.6168 153.0159 108.1016 -100.8125 0 -920.6783732 9.797E-9 2.156E-6 19.9584588,-11.1135365,-8.8449222,-9.6745119,-5.5413916,7.1328193 C01 [X(C14H19O5)] -5.2194168 -0.3257053 0.1656188 0.|0.|0.|0.|0.|0. -0.000000637 0.000000728 0.000000827 -0.000000973 0.000001640 -0.000000180 -0.000000759 0.000002192 -0.000001192 0.000000451 0.000000801 -0.000001943 0.000000452 -0.000000661 -0.000000612 -0.000000073 -0.000000358 0.000000826 0.000001036 -0.000001659 -0.000000809 0.000000536 -0.000001367 0.000000478 0.000001878 -0.000001923 0.000002456 -0.000000184 -0.000004524 -0.000000661 -0.000003470 -0.000001223 -0.000004399 0.000003460 -0.000003040 0.000001307 0.000001616 -0.000002383 -0.000000941 -0.000001145 0.000000716 0.000002044 -0.000001586 0.000002844 0.000000029 -0.000000755 0.000003243 -0.000002517 0.000000601 0.000000717 -0.000002707 0.000001669 -0.000001782 -0.000002061 0.000001557 -0.000002725 -0.000000376 0.000000173 -0.000000657 -0.000000483 -0.000000920 -0.000000963 0.000007468 0.000000149 -0.000002250 0.000003984 0.000002877 -0.000004302 -0.000001078 0.000000686 -0.000000257 -0.000001718 -0.000000295 0.000000628 -0.000000067 -0.000000557 -0.000000403 -0.000000137 0.000000149 -0.000001370 0.000001648 -0.000000314 0.000002921 -0.000004007 -0.000000643 0.000004211 -0.000004657 -0.000000338 0.000003110 -0.000003771 0.000000348 0.000002336 -0.000004617 0.000001610 0.000000001 0.000005859 -0.000000442 0.000002229 0.000002082 -0.000001464 0.000002321 0.000000570 -0.000002352 0.000002633 0.000002568 -0.000001826 0.000001611 0.000001679 0.000000867 -0.000003583 0.000002785 -0.000001384 0.000000550 0.000002321 248.1468000000001 AuxInfo=1/0/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;33,32/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOCHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s32;s33;s33;s33;s11;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 RM062X 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;33,32/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOCHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s32;s33;s33;s33;s11;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 16 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "newdata_alt_YH-P04-J035-SM-H-diastereomer_scanTS.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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 21 28 28 28 32 32 33 33 33 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 37 13 23 28 24 25 26 32 29 30 31 33 38 34 35 36 1.3847 1.3946 1.0839 1.3989 1.0836 1.3951 1.3538 1.399 1.0831 1.3916 1.5093 1.0832 1.5371 1.0915 1.0928 1.4238 1.5147 1.5279 1.3974 1.4594 1.1096 1.096 1.2533 3.5056 1.0916 1.5485 1.1585 1.4194 1.0915 1.0912 1.0916 2.0841 1.0878 1.0941 1.0938 1.4238 0.9632 1.0943 1.0934 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 10 12 12 32 11 8 8 12 3 8 8 8 24 24 25 10 16 16 16 29 29 30 11 11 11 21 21 33 32 32 32 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 21 28 28 28 28 28 28 32 32 32 32 32 32 33 33 33 33 33 33 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 37 32 37 37 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 21 33 38 33 38 38 34 35 36 35 36 36 120.6955 119.4264 119.8774 119.8424 121.6317 118.524 119.8178 115.9824 124.1997 119.962 120.9595 119.0765 120.0599 119.4241 120.5135 119.6217 120.5164 119.8618 112.2535 110.3394 110.5057 107.8712 107.4687 108.2574 106.5715 107.3846 113.4227 106.8385 113.5382 108.7206 115.8642 112.9518 115.1374 108.9966 104.939 107.8627 106.5303 122.6224 63.5931 121.2151 120.0178 116.1353 86.6421 121.5757 111.6442 135.2996 112.9894 117.8095 109.2683 107.8166 113.394 109.1366 108.6295 108.5242 158.1907 105.9813 111.1532 111.1747 109.4061 109.405 109.6387 31.6647 135.5031 111.4661 109.9883 141.3776 108.3713 111.6934 111.3809 107.1865 109.234 108.8198 108.4235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 9 11 22 10 32 37 10 10 10 12 12 12 37 37 37 11 11 3 3 3 10 10 10 11 11 11 21 21 21 38 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 16 16 16 21 21 21 32 32 32 32 32 32 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 21 21 21 12 12 12 32 32 32 32 32 32 32 32 32 13 13 28 28 28 32 32 32 33 33 33 33 33 33 33 33 33 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 32 37 12 32 37 12 32 37 32 32 32 13 13 13 21 33 38 21 33 38 21 33 38 8 23 29 30 31 11 33 38 34 35 36 34 35 36 34 35 36 -0.2003 -179.6871 179.4981 0.0113 0.0034 179.9079 -179.6936 0.2109 0.1481 -179.7139 179.6508 -0.2113 0.0989 -179.3849 179.949 0.4652 179.8445 -0.0108 -0.2962 179.1315 179.1973 -1.375 0.245 -179.6601 -179.1763 0.9186 -99.2628 21.0887 140.7823 80.1622 -159.4863 -39.7927 -68.377 177.4269 57.2845 169.8518 55.6557 -64.4867 53.329 -60.8671 178.9905 -177.7897 -63.2227 56.6187 156.5547 -26.7263 42.5377 -140.7433 -80.3586 96.3604 52.8734 -65.6238 174.2018 174.7265 56.2292 -63.9452 -66.5075 174.9953 54.8209 47.4233 -73.1042 167.2966 -10.3038 -120.5061 171.6647 115.8843 5.6819 -62.1472 -130.8263 118.9713 51.1422 101.1496 -23.6715 -137.8977 -5.7816 70.33 172.3432 -5.5677 38.294 -169.6507 -119.6629 -75.8011 76.2542 121.932 165.7938 -42.151 -11.6006 170.9058 179.8609 61.0836 -61.3517 17.917 -130.9667 42.052 87.8369 -149.7181 -31.2708 110.6087 -126.9463 -8.4989 -64.8061 57.6389 176.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00345 0.00030 0.00065 0.00091 0.00180 0.00245 0.00266 0.00443 0.00497 0.00527 0.00656 0.00791 0.00922 0.01523 0.01636 0.01731 0.01795 0.01816 0.01870 0.02162 0.02247 0.02409 0.02517 0.02880 0.02916 0.03315 0.03473 0.03992 0.04143 0.04292 0.04364 0.04580 0.04888 0.04930 0.05053 0.05483 0.05602 0.06842 0.07116 0.07823 0.08100 0.08576 0.08586 0.08670 0.09192 0.10491 0.10707 0.11079 0.11411 0.11853 0.12418 0.12572 0.13436 0.13556 0.14093 0.16001 0.16808 0.17886 0.18285 0.18407 0.18569 0.18819 0.18881 0.18950 0.19614 0.19974 0.21173 0.22477 0.23093 0.23830 0.24900 0.25276 0.28112 0.28464 0.29064 0.30607 0.33471 0.33565 0.33714 0.33809 0.33834 0.33896 0.34328 0.34624 0.34754 0.34814 0.34908 0.35306 0.35324 0.35447 0.35641 0.36081 0.36365 0.36544 0.36993 0.37166 0.37301 0.38181 0.39293 0.40680 0.43289 0.47409 0.48565 0.51465 0.53454 0.60057 0.64430 1.11526 R24 R32 A55 A39 D76 1 -0.44414 0.38686 -0.34180 0.22084 0.18919 D82 D81 D93 A41 A66 Angle between quadratic step and forces= 76.25 degrees. 1 2 0.00019592 0.00000004 0.00000004 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.61676 2.63540 2.04833 2.64348 2.04762 2.63630 2.55838 2.64370 2.04676 2.62968 2.85225 2.04696 2.90478 2.06273 2.06516 2.69052 2.86238 2.88733 2.64074 2.75788 2.09686 2.07110 2.36831 6.62467 2.06285 2.92617 2.18931 2.68228 2.06264 2.06213 2.06290 3.93832 2.05572 2.06763 2.06701 2.69067 1.82019 2.06788 2.06618 2.06091 2.10653 2.08438 2.09226 2.09164 2.12287 2.06863 2.09121 2.02427 2.16769 2.09373 2.11114 2.07828 2.09544 2.08434 2.10336 2.08779 2.10341 2.09198 1.95919 1.92579 1.92869 1.88271 1.87568 1.88945 1.86002 1.87422 1.97960 1.86468 1.98161 1.89753 2.02221 1.97138 2.00953 1.90235 1.83153 1.88256 1.85930 2.14017 1.10991 2.11560 2.09471 2.02694 1.51219 2.12190 1.94856 2.36142 1.97204 2.05616 1.90709 1.88175 1.97910 1.90479 1.89594 1.89410 2.76095 1.84972 1.93999 1.94036 1.90950 1.90948 1.91356 0.55265 2.36497 1.94545 1.91966 2.46750 1.89144 1.94942 1.94396 1.87076 1.90649 1.89926 1.89235 -0.00350 -3.13613 3.13283 0.00020 0.00006 3.13999 -3.13625 0.00368 0.00259 -3.13660 3.13550 -0.00369 0.00173 -3.13086 3.14070 0.00812 3.13888 -0.00019 -0.00517 3.12643 3.12758 -0.02400 0.00428 -3.13566 -3.12722 0.01603 -1.73246 0.36807 2.45711 1.39909 -2.78356 -0.69451 -1.19340 3.09668 0.99980 2.96447 0.97138 -1.12550 0.93077 -1.06233 3.12397 -3.10302 -1.10344 0.98818 2.73240 -0.46646 0.74242 -2.45643 -1.40252 1.68181 0.92281 -1.14535 3.04039 3.04955 0.98139 -1.11605 -1.16078 3.05424 0.95680 0.82769 -1.27591 2.91988 -0.17983 -2.10323 2.99611 2.02256 0.09917 -1.08467 -2.28335 2.07644 0.89260 1.76539 -0.41315 -2.40677 -0.10091 1.22749 3.00796 -0.09718 0.66836 -2.96096 -2.08851 -1.32298 1.33089 2.12811 2.89365 -0.73567 -0.20247 2.98287 3.13916 1.06611 -1.07079 0.31271 -2.28580 0.73395 1.53304 -2.61307 -0.54578 1.93049 -2.21563 -0.14833 -1.13108 1.00599 3.07329 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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-0.00010 0.00017 0.00017 0.00018 0.00017 0.00018 0.00017 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00005 -0.00009 -0.00014 -0.00014 0.00018 0.00009 0.00012 0.00020 0.00012 0.00015 0.00021 0.00012 0.00015 -0.00011 -0.00014 -0.00011 -0.00007 0.00008 -0.00002 -0.00009 0.00018 0.00027 -0.00012 0.00015 0.00024 -0.00008 0.00019 0.00029 -0.00011 -0.00011 -0.00004 -0.00004 -0.00004 0.00006 0.00014 0.00061 -0.00007 -0.00007 -0.00007 0.00017 0.00017 0.00017 -0.00013 -0.00014 -0.00014 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00003 0.00001 0.00000 -0.00068 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00011 0.00000 0.00002 0.00001 -0.00009 -0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00015 0.00018 -0.00013 0.00011 -0.00007 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00009 0.00008 -0.00001 -0.00007 0.00001 -0.00004 0.00000 -0.00001 0.00006 0.00005 0.00006 0.00004 0.00006 0.00000 -0.00001 0.00000 -0.00014 -0.00011 -0.00013 -0.00012 -0.00010 -0.00011 -0.00013 -0.00010 -0.00012 -0.00011 -0.00009 -0.00010 0.00017 0.00017 0.00018 0.00017 0.00018 0.00017 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00005 -0.00009 -0.00014 -0.00014 0.00018 0.00009 0.00012 0.00020 0.00012 0.00015 0.00021 0.00012 0.00015 -0.00011 -0.00014 -0.00011 -0.00007 0.00008 -0.00002 -0.00009 0.00018 0.00027 -0.00012 0.00015 0.00024 -0.00008 0.00019 0.00029 -0.00011 -0.00011 -0.00004 -0.00004 -0.00004 0.00006 0.00014 0.00061 -0.00007 -0.00007 -0.00007 0.00017 0.00017 0.00017 -0.00013 -0.00014 -0.00014 2.61676 2.63540 2.04833 2.64348 2.04762 2.63630 2.55838 2.64370 2.04676 2.62968 2.85225 2.04696 2.90478 2.06273 2.06516 2.69053 2.86237 2.88733 2.64075 2.75788 2.09683 2.07111 2.36831 6.62399 2.06285 2.92621 2.18930 2.68228 2.06264 2.06213 2.06290 3.93821 2.05572 2.06763 2.06701 2.69067 1.82019 2.06788 2.06618 2.06091 2.10654 2.08438 2.09226 2.09164 2.12287 2.06863 2.09121 2.02428 2.16769 2.09373 2.11114 2.07828 2.09544 2.08434 2.10337 2.08779 2.10341 2.09199 1.95917 1.92578 1.92871 1.88271 1.87569 1.88945 1.86003 1.87425 1.97959 1.86464 1.98163 1.89753 2.02221 1.97140 2.00952 1.90234 1.83156 1.88252 1.85931 2.14016 1.11002 2.11561 2.09473 2.02695 1.51210 2.12189 1.94852 2.36146 1.97204 2.05616 1.90708 1.88175 1.97912 1.90479 1.89594 1.89410 2.76061 1.84972 1.93999 1.94037 1.90950 1.90948 1.91356 0.55281 2.36515 1.94532 1.91977 2.46743 1.89143 1.94941 1.94396 1.87076 1.90649 1.89927 1.89235 -0.00350 -3.13615 3.13284 0.00019 0.00007 3.14000 -3.13625 0.00369 0.00258 -3.13661 3.13550 -0.00369 0.00174 -3.13086 3.14073 0.00812 3.13896 -0.00011 -0.00518 3.12637 3.12759 -0.02404 0.00428 -3.13567 -3.12716 0.01608 -1.73241 0.36811 2.45717 1.39910 -2.78357 -0.69451 -1.19355 3.09657 0.99968 2.96435 0.97128 -1.12561 0.93063 -1.06243 3.12386 -3.10312 -1.10353 0.98808 2.73257 -0.46629 0.74260 -2.45626 -1.40235 1.68198 0.92278 -1.14537 3.04037 3.04953 0.98137 -1.11607 -1.16084 3.05419 0.95675 0.82760 -1.27605 2.91974 -0.17966 -2.10314 2.99624 2.02277 0.09929 -1.08452 -2.28314 2.07656 0.89275 1.76529 -0.41329 -2.40688 -0.10098 1.22757 3.00794 -0.09727 0.66854 -2.96069 -2.08863 -1.32283 1.33113 2.12804 2.89384 -0.73539 -0.20258 2.98276 3.13913 1.06608 -1.07083 0.31277 -2.28566 0.73456 1.53298 -2.61315 -0.54585 1.93066 -2.21546 -0.14816 -1.13121 1.00585 3.07315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000895 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.758203e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 16 20 20 20 21 28 28 28 32 32 33 33 33 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 37 13 23 28 24 25 26 32 29 30 31 33 38 34 35 36 1.3847 1.3946 1.0839 1.3989 1.0836 1.3951 1.3538 1.399 1.0831 1.3916 1.5093 1.0832 1.5371 1.0915 1.0928 1.4238 1.5147 1.5279 1.3974 1.4594 1.1096 1.096 1.2533 3.5056 1.0916 1.5485 1.1585 1.4194 1.0915 1.0912 1.0916 2.0841 1.0878 1.0941 1.0938 1.4238 0.9632 1.0943 1.0934 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 10 12 12 32 11 8 8 12 3 8 8 8 24 24 25 10 16 16 16 29 29 30 11 11 11 21 21 33 32 32 32 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 21 28 28 28 28 28 28 32 32 32 32 32 32 33 33 33 33 33 33 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 37 32 37 37 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 21 33 38 33 38 38 34 35 36 35 36 36 120.6955 119.4264 119.8774 119.8424 121.6317 118.524 119.8178 115.9824 124.1997 119.962 120.9595 119.0765 120.0599 119.4241 120.5135 119.6217 120.5164 119.8618 112.2535 110.3394 110.5057 107.8712 107.4687 108.2574 106.5715 107.3846 113.4227 106.8385 113.5382 108.7206 115.8642 112.9518 115.1374 108.9966 104.939 107.8627 106.5303 122.6224 63.5931 121.2151 120.0178 116.1353 86.6421 121.5757 111.6442 135.2996 112.9894 117.8095 109.2683 107.8166 113.394 109.1366 108.6295 108.5242 158.1907 105.9813 111.1532 111.1747 109.4061 109.405 109.6387 31.6647 135.5031 111.4661 109.9883 141.3776 108.3713 111.6934 111.3809 107.1865 109.234 108.8198 108.4235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 9 11 22 10 32 37 10 10 10 12 12 12 37 37 37 11 11 3 3 3 10 10 10 11 11 11 21 21 21 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 16 16 16 21 21 21 32 32 32 32 32 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 21 21 21 12 12 12 32 32 32 32 32 32 32 32 32 13 13 28 28 28 32 32 32 33 33 33 33 33 33 33 33 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 32 37 12 32 37 12 32 37 32 32 32 13 13 13 21 33 38 21 33 38 21 33 38 8 23 29 30 31 11 33 38 34 35 36 34 35 36 34 35 -0.2003 -179.6871 179.4981 0.0113 0.0034 179.9079 -179.6936 0.2109 0.1481 -179.7139 179.6508 -0.2113 0.0989 -179.3849 179.949 0.4652 179.8445 -0.0108 -0.2962 179.1315 179.1973 -1.375 0.245 -179.6601 -179.1763 0.9186 -99.2628 21.0887 140.7823 80.1622 -159.4863 -39.7927 -68.377 177.4269 57.2845 169.8518 55.6557 -64.4867 53.329 -60.8671 178.9905 -177.7897 -63.2227 56.6187 156.5547 -26.7263 42.5377 -140.7433 -80.3586 96.3604 52.8734 -65.6238 174.2018 174.7265 56.2292 -63.9452 -66.5075 174.9953 54.8209 47.4233 -73.1042 167.2966 -10.3038 -120.5061 171.6647 115.8843 5.6819 -62.1472 -130.8263 118.9713 51.1422 101.1496 -23.6715 -137.8977 -5.7816 70.33 172.3432 -5.5677 38.294 -169.6507 -119.6629 -75.8011 76.2542 121.932 165.7938 -42.151 -11.6006 170.9058 179.8609 61.0836 -61.3517 17.917 -130.9667 42.052 87.8369 -149.7181 -31.2708 110.6087 -126.9463 -8.4989 -64.8061 57.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 38 38 38 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.384729 0.000000 2.408761 1.398870 0.000000 2.781638 2.417398 1.395069 0.000000 2.408273 2.789338 2.419261 1.398987 0.000000 1.394593 2.415359 2.792773 2.417422 1.391566 0.000000 3.797341 4.298572 3.796890 2.511967 1.509347 2.519417 0.000000 4.512722 5.075350 4.633925 3.433408 2.529467 3.272205 1.537145 0.000000 4.267028 5.137846 5.079979 4.119248 2.955165 3.061503 2.374513 1.423764 0.000000 5.343789 6.200173 6.184443 5.299599 4.257642 4.288133 3.682923 2.390769 1.397422 0.000000 6.606039 7.393254 7.189033 6.133053 5.151037 5.438050 4.210124 2.795253 2.381853 1.459409 0.000000 6.848539 7.546869 7.155838 5.947119 5.028908 5.575023 3.817733 2.534221 2.698063 2.381716 1.253257 0.000000 5.928237 6.512418 5.982127 4.678909 3.825666 4.613179 2.459365 1.514704 2.360264 2.855149 2.449633 1.548463 0.000000 1.083927 2.137105 3.388842 3.865543 3.390776 2.150772 4.668135 5.286129 4.789094 5.745185 7.089955 7.461070 6.674854 0.000000 2.159952 1.083555 2.139755 3.389393 3.872676 3.406417 5.381829 6.123643 6.127767 7.117419 8.360305 8.574224 7.577167 2.485640 0.000000 3.610432 2.334325 1.353837 2.429462 3.685991 4.144213 4.941191 5.732413 6.304961 7.341495 8.288161 8.211940 7.017519 4.470328 2.523358 0.000000 3.864587 3.406027 2.161928 1.083099 2.145463 3.391683 2.692256 3.543254 4.536933 5.657367 6.272112 5.909832 4.559716 4.948477 4.290315 2.719936 0.000000 4.540940 4.786352 3.999276 2.615534 2.148233 3.393934 1.091549 2.141050 3.304944 4.496208 4.777798 4.143628 2.622695 5.494957 5.844418 4.940738 2.360042 0.000000 4.068088 4.800712 4.509736 3.334478 2.151287 2.711564 1.092834 2.136734 2.531486 3.856926 4.330627 3.918004 2.661024 4.782701 5.867541 5.718317 3.613725 1.770084 0.000000 4.849961 5.078154 4.440810 3.378658 3.029396 3.906311 2.562135 1.527911 2.469644 2.931466 3.303020 3.178819 2.472737 5.699365 6.034772 5.299429 3.296055 2.817448 3.476837 0.000000 5.455514 6.157713 6.122853 5.369859 4.540062 4.594224 4.199165 2.846372 2.121645 1.109611 2.048422 3.018827 3.500783 5.865016 6.996616 7.170327 5.711513 4.953842 4.599090 2.794866 0.000000 5.572147 6.588979 6.781908 6.007204 4.859099 4.595163 4.398918 3.308693 2.037406 1.095978 2.076604 3.122332 3.726290 5.775673 7.448964 7.996832 6.491166 5.310843 4.369300 3.980361 1.767604 0.000000 6.652753 7.160726 6.503180 5.129721 4.397175 5.322081 2.916560 2.476121 3.436088 3.985823 3.403952 2.267427 1.158531 7.449224 8.237785 7.460947 4.832870 2.689059 2.982220 3.319668 4.646150 4.797696 0.000000 5.315157 5.325951 4.426515 3.282408 3.274925 4.414988 2.746341 2.150943 3.388105 3.950284 4.108537 3.702714 2.752860 6.268632 6.272343 5.096732 2.852433 2.563591 3.744360 1.091503 3.855088 5.012892 3.253997 0.000000 4.105124 4.237970 3.706819 2.903982 2.710047 3.403438 2.823841 2.132040 2.679983 3.203843 3.953974 4.074619 3.408741 4.936608 5.125597 4.560037 3.057956 3.243546 3.779690 1.091232 2.867457 4.121785 4.296513 1.778508 0.000000 5.711386 5.982741 5.413935 4.435308 4.063650 4.797962 3.524526 2.202431 2.821239 2.736729 2.845448 2.882632 2.719539 6.475033 6.890257 6.215840 4.335690 3.785871 4.320430 1.091641 2.364103 3.807509 3.614475 1.773223 1.771831 0.000000 2.156934 3.397249 3.875970 3.398384 2.147285 1.083202 2.721362 3.275193 2.683344 3.859256 5.020041 5.241221 4.454733 2.484593 4.305331 5.227207 4.282718 3.737008 2.549564 4.210717 4.355206 3.959474 5.204614 4.862996 3.866920 4.978617 0.000000 4.782867 3.636741 2.374993 2.802018 4.200342 5.017847 5.140597 5.891345 6.736922 7.745886 8.489302 8.246797 6.988083 5.735763 3.940314 1.419403 2.505307 4.848810 6.011904 5.296018 7.564636 8.538535 7.272578 4.812882 4.749100 6.182880 6.078694 0.000000 5.606886 4.345887 3.249184 3.866818 5.260106 5.994732 6.228420 6.950514 7.781295 8.749850 9.502697 9.276931 8.040320 6.482314 4.410650 2.012050 3.584275 5.917368 7.093825 6.271980 8.504395 9.537981 8.309786 5.763607 5.690379 7.100705 7.069332 1.087840 0.000000 5.008730 4.001895 2.697349 2.784482 4.118605 5.065383 4.881811 5.380391 6.301899 7.185169 7.840293 7.601127 6.430154 6.002258 4.434589 2.081518 2.298315 4.567323 5.864837 4.563444 6.917685 8.050581 6.752378 4.017336 4.059677 5.356605 6.081500 1.094144 1.780870 0.000000 5.007477 4.001776 2.699369 2.788464 4.122136 5.065625 4.893326 5.840267 6.789029 7.901979 8.550324 8.169512 6.795446 5.997984 4.431166 2.081524 2.297402 4.438626 5.674100 5.446201 7.862221 8.707075 6.923450 4.862470 5.074222 6.404983 6.080510 1.093813 1.780587 1.788304 0.000000 6.570094 6.919272 6.708729 6.114871 5.712849 5.963744 5.539031 4.181508 3.976767 3.141426 3.505626 4.272690 4.778507 7.050246 7.620013 7.459524 6.273836 6.058512 6.208385 3.310360 2.084069 3.765054 5.805259 4.113485 3.243070 2.474507 6.010711 7.675050 8.460564 6.838416 8.162394 0.000000 6.017277 6.148864 5.957609 5.617919 5.471005 5.683221 5.652311 4.549586 4.438698 3.956089 4.630055 5.305293 5.469121 6.503456 6.716401 6.552684 5.832537 6.155982 6.449791 3.455864 2.898160 4.569282 6.486325 4.155842 2.972615 2.936203 5.940327 6.828858 7.512849 6.011298 7.464960 1.423840 0.000000 6.180575 6.102116 5.683217 5.324592 5.415282 5.856140 5.594862 4.592949 4.810272 4.528003 5.061716 5.509490 5.480829 6.804879 6.670420 6.110606 5.366433 5.919262 6.510679 3.248888 3.567463 5.301108 6.383465 3.682823 2.796627 2.798181 6.268343 6.190898 6.820502 5.283312 6.841905 2.092034 1.094274 0.000000 6.676126 6.771504 6.692879 6.513421 6.410675 6.497556 6.691213 5.610218 5.383064 4.796654 5.484694 6.259801 6.526154 7.049342 7.208474 7.199544 6.774220 7.223244 7.466471 4.547386 3.700667 5.254050 7.555539 5.224700 4.010718 4.007362 6.741998 7.534921 8.124305 6.736494 8.261299 2.087558 1.093376 1.783590 0.000000 4.988057 5.194992 5.157254 4.906120 4.682446 4.729633 5.050628 4.113806 3.850604 3.586391 4.558509 5.260592 5.253336 5.427720 5.763133 5.865172 5.292351 5.675603 5.805302 3.223674 2.632336 4.121526 6.317040 4.038012 2.502056 3.009919 4.995468 6.326551 7.057577 5.634509 6.955460 2.033312 1.090585 1.776732 1.771594 0.000000 7.552714 8.351712 8.182730 7.167022 6.211007 6.437788 5.300726 3.867493 3.392629 2.229967 1.091612 1.991862 3.426357 7.972036 9.284246 9.256058 7.295344 5.844105 5.403273 4.196843 2.535218 2.512680 4.258927 4.981085 4.815152 3.537843 5.979819 9.449987 10.439156 8.751016 9.555244 3.610089 4.915212 5.432281 5.628433 5.008225 0.000000 7.497633 7.784998 7.495262 6.879956 6.550053 6.884069 6.290924 4.889754 4.799303 3.887852 3.960876 4.651315 5.291261 7.998564 8.469900 8.162108 6.935720 6.713254 6.977502 3.931873 2.899612 4.502167 6.232930 4.587484 3.986356 2.965410 6.943209 8.265854 9.005571 7.360646 8.762075 0.963205 1.954373 2.371318 2.322900 2.832426 3.865021 0.000000 0.5081703 0.2180814 0.1944624 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 1.84D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 475 475 475 475 475 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -920.678373173321 -920.678373173 1 9.174040330733e+02 -5.124989347991e+03 1.789964970862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264838725 LenY= 40264612625 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11521 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 1.02D+02 4.23D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 9.21D+00 4.86D-01. 114 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.97D-01 4.95D-02. 114 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.26D-03 3.84D-03. 114 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 6.50D-06 1.74D-04. 114 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.88D-08 1.28D-05. 72 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 1.09D-10 8.25D-07. 14 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 3.81D-13 5.30D-08. 3 vectors produced by pass 8 Test12= 2.73D-14 1.00D-09 XBig12= 1.44D-15 3.08D-09. 1 vectors produced by pass 9 Test12= 2.73D-14 1.00D-09 XBig12= 1.24D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 774 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.652 -5.748 225.243 -37.375 -4.546 190.816 188.210 -3.993 218.753 -30.794 -7.797 185.124 (Enter /home/kwy/g16/l716.exe) PT17831.100S 2024-02-28T14:33:41.000 -10.75895 -10.74483 -10.67423 -10.65154 -10.61355 -10.58646 -10.58288 -10.57100 -10.56723 -10.56139 -10.55161 -10.54934 -10.54513 -10.54337 -1.34519 -1.28325 -1.23390 -1.19993 -1.15640 -0.98551 -0.96326 -0.91141 -0.87960 -0.85507 -0.84218 -0.81884 -0.79460 -0.78383 -0.77005 -0.70293 -0.69287 -0.68263 -0.67118 -0.65220 -0.63459 -0.62105 -0.60770 -0.60015 -0.58322 -0.58205 -0.56719 -0.56236 -0.55340 -0.54555 -0.53611 -0.52528 -0.52164 -0.51459 -0.50547 -0.49796 -0.49480 -0.48499 -0.47998 -0.47046 -0.46011 -0.45056 -0.43958 -0.42769 -0.42431 -0.41900 -0.39865 -0.39583 -0.38408 -0.36783 -0.31809 -0.28580 -0.10039 -0.02145 0.00640 0.02673 0.04687 0.05842 0.07775 0.07848 0.08947 0.09751 0.10649 0.11156 0.11444 0.12051 0.12436 0.13400 0.14019 0.14508 0.14875 0.15509 0.16164 0.16619 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2.67922 2.68626 2.69304 2.70903 2.73397 2.76089 2.77017 2.79087 2.81083 2.81494 2.82989 2.83733 2.84668 2.85497 2.86581 2.89585 2.90679 2.93132 2.94197 2.94596 2.95138 2.96649 2.97391 2.98612 3.04114 3.05928 3.06804 3.09603 3.11193 3.12304 3.12815 3.14326 3.18079 3.19262 3.20170 3.22006 3.24674 3.25060 3.27497 3.30716 3.30873 3.31275 3.34316 3.36924 3.38550 3.43204 3.43561 3.45274 3.49963 3.53075 3.54187 3.59717 3.63544 3.65154 3.70323 3.74957 3.78484 3.80896 3.81435 3.82599 3.83541 3.85037 3.85834 3.87857 3.91209 3.93587 3.99013 4.02274 4.04022 4.09366 4.10677 4.12857 4.15211 4.16703 4.19729 4.22453 4.30753 4.39027 4.86116 4.88279 4.97613 5.01027 5.02138 5.04894 5.13868 5.16307 5.38623 5.39671 5.44869 5.59169 5.70394 5.75222 5.83508 5.86279 23.60581 23.73362 23.79906 23.87109 23.89770 23.93920 23.94782 23.95342 23.99336 24.00936 24.03457 24.14658 24.17322 24.25689 49.89135 49.97305 50.00483 50.02539 50.03231 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H O C H H H H H -0.146092 -0.148508 0.176576 -0.146494 -0.140351 -0.105152 -0.279278 -0.135960 -0.349642 -0.125761 0.303964 -0.254289 0.567695 0.156864 0.159966 -0.379976 0.178764 0.208747 0.214847 -0.340499 0.252195 0.256780 -0.210111 0.198025 0.206746 0.166118 0.146449 -0.228574 0.168997 0.151202 0.155755 -0.476302 -0.211776 0.143673 0.152589 0.151437 0.260603 0.300774 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 32 33 C C C C C C C C O C C O C O C O C O C 0.010771 0.011458 0.176576 0.032270 -0.140351 0.041297 0.144316 -0.135960 -0.349642 0.383214 0.564567 -0.254289 0.567695 -0.379976 0.230390 -0.210111 0.247381 -0.175529 0.235923 1.00000 -5.33704093e+00 -2.32694355e-01 5.09508931e-01 2.09652114e+02 -5.74846769e+00 2.25242640e+02 -3.73745473e+01 -4.54625922e+00 1.90815860e+02 -51.3950 -11.1778 -5.8390 -0.0004 -0.0003 0.0007 17.8105 22.7239 47.0989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.4169 21.7468 46.8185 52.8362 61.7471 81.6183 89.8345 100.8175 103.0281 112.9905 152.7914 169.5185 187.5388 207.2717 226.7769 245.0347 261.3936 292.5524 306.1673 308.9319 323.5008 331.4247 369.6564 403.0146 438.4478 457.4504 461.8121 474.4798 539.7344 543.9074 566.1942 606.8347 666.7234 675.6150 712.4057 746.2294 770.3073 776.4977 817.2616 882.0799 897.1915 911.0085 920.2042 943.4947 961.0570 972.9686 988.8397 1004.9415 1011.9983 1067.1723 1092.4683 1093.2545 1097.4869 1114.9869 1123.8657 1173.1640 1182.7485 1184.6137 1185.8537 1200.6388 1216.2145 1226.1447 1243.4266 1265.7034 1292.8141 1314.4327 1337.5100 1353.1114 1359.7079 1370.5444 1380.5017 1393.1250 1417.5205 1425.1374 1468.8386 1475.7718 1488.1631 1489.1452 1493.3222 1495.9245 1499.1305 1499.8310 1509.1865 1514.4229 1542.1984 1643.1706 1664.8433 1672.5562 2055.2046 2944.4794 3049.4486 3051.8726 3078.0010 3090.3018 3096.0315 3115.5991 3120.7401 3146.2949 3148.1900 3159.6698 3169.7820 3180.5550 3187.0612 3208.0524 3220.8726 3227.9382 3233.1998 3856.7336 5.7029 4.1441 4.6469 2.7782 4.6287 3.5868 3.5429 3.2455 2.5237 1.5576 4.1371 5.6362 3.2969 2.2894 2.3778 3.2365 3.5591 1.3824 1.4574 1.3554 1.8571 2.3132 4.8895 2.1820 5.0679 6.9579 3.3985 3.8621 4.4444 5.9434 4.8604 4.7052 4.2668 1.9919 2.5192 3.0768 3.4227 4.9919 1.6114 2.1618 1.5844 3.9397 1.4579 2.4671 1.9546 3.0159 1.8410 1.2978 6.0135 1.6076 3.8751 2.3544 1.8311 1.6782 1.6976 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