Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 25-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 157 157 1036 (5D, 7F) def2TZVP 99 99 C1[X(C6H5F20Sb3Te)] C1[X(C6H5F20Sb3Te)] RPBE1PBE def2TZVP FTS #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(CalcFC,TS,noeigen,maxstep=8,notrust,GDIIS) freq 944.912264 0 1 AuxInfo=1/1/N:25,20,24,21,23,22;32,33,34,35,31;3;6;7;8;10;11;12;13;14;15;16;17;18;19;5;9;2;1;4/E:(2,3)(4,5);(1,2,3,4);;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;;;;;;;/rA:35Sb6Sb6FSb6F2FFFF2FFFFFFFFFFC3C3C2C3C3C3HHHHHTeFFFF/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;;s31;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/TZ_solv/Sb3F16_TS_unf.log chk=Sb3F16_TS_unf.chk #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(CalcFC,TS,noeige 1/5=1,8=8,9=1,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=21,74=-13,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=8,9=1,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/5=1,8=8,9=1,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 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 35 121 121 19 121 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 19 120.9038000 120.9038000 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 129.9067000 18.9984032 18.9984032 18.9984032 18.9984032 5 5 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 11 13 19 20 20 20 21 21 22 22 23 23 24 24 25 31 31 31 31 9 15 16 17 18 19 3 5 6 7 8 9 5 10 11 12 13 14 27 31 22 21 25 26 22 27 23 31 24 28 25 29 30 32 33 34 35 2.0571 1.8519 1.852 1.8629 1.8645 1.938 1.8496 2.0207 1.8522 1.8468 1.8466 2.0368 2.0896 1.8542 1.8764 1.8513 1.9209 1.8498 2.1246 2.5126 2.1559 1.4022 1.387 1.0838 1.3451 1.0817 1.3475 2.6236 1.4018 1.0815 1.3861 1.0837 1.0826 1.8516 1.9047 1.9107 1.8347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 9 9 15 15 15 16 16 17 17 18 3 3 3 3 5 5 5 5 6 6 7 8 5 5 5 5 10 10 10 11 11 12 12 13 2 1 4 4 1 21 21 25 20 20 22 19 19 19 21 21 23 22 22 24 23 23 25 20 20 24 11 13 13 13 13 22 22 22 32 32 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 9 11 13 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 31 31 31 31 31 31 31 31 31 31 31 31 15 16 18 19 16 17 19 17 18 18 19 19 6 7 8 9 6 7 8 9 7 9 8 9 10 11 12 13 11 12 14 13 14 13 14 14 4 2 27 31 22 25 26 26 22 27 27 21 23 31 23 31 31 24 28 28 25 29 29 24 30 30 21 22 33 34 35 32 33 34 33 34 35 35 35 86.1296 87.6418 83.5853 83.8961 93.2085 96.221 86.7412 97.584 92.3628 93.4705 90.8453 86.2017 94.0544 98.8387 94.7709 88.1451 84.7547 90.8578 84.5419 82.1565 95.3449 83.4691 95.0322 84.9438 85.8448 84.0142 84.0189 83.0444 90.8325 93.2529 97.5356 85.3313 94.9407 88.2917 96.7091 93.5322 143.8757 151.6836 157.1444 134.5099 124.4755 121.1648 117.3988 121.4338 109.8928 124.3762 125.7063 106.6143 105.5643 75.4462 136.3397 110.6883 105.3787 110.0469 125.8748 124.0759 120.997 117.4679 121.5244 121.2344 119.3758 119.3827 146.2551 101.9604 85.079 99.2881 75.6204 88.2099 94.3863 93.8704 87.0679 86.9691 94.2983 86.2945 85.7298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 9 15 16 3 6 7 5 10 11 13 22 33 9 15 16 3 6 7 5 10 11 13 22 33 1 1 1 2 2 2 4 4 4 31 31 31 1 1 1 2 2 2 4 4 4 31 31 31 17 18 19 5 8 9 14 13 12 32 35 34 17 18 19 5 8 9 14 13 12 32 35 34 15 9 9 6 3 3 10 5 5 22 13 13 15 9 9 6 3 3 10 5 5 22 13 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.3506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7149 171.5379 178.8091 188.8253 186.9838 183.3804 168.8891 168.033 190.1704 177.5808 184.3671 185.4099 173.9763 180.5087 189.6578 168.0848 179.3744 180.9682 177.2816 175.0079 172.809 179.1201 189.4546 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 15 16 18 19 9 15 17 18 6 7 8 9 3 5 6 8 10 11 12 13 5 10 13 14 5 11 12 14 4 4 4 4 4 1 1 1 25 25 26 26 21 21 26 26 20 20 20 27 27 27 20 22 19 19 21 21 31 31 19 19 19 19 21 21 21 21 23 23 23 23 22 22 28 28 23 23 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 11 13 13 13 13 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 19 19 19 19 5 5 5 5 9 9 9 9 5 5 5 5 11 11 11 11 13 13 13 13 27 31 31 31 31 22 22 22 21 21 21 21 25 25 25 25 22 22 22 22 22 22 27 27 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 31 31 31 24 24 24 24 25 25 25 25 2 2 2 2 22 22 22 22 4 4 4 4 1 1 1 1 2 2 2 2 27 27 27 27 31 31 31 31 21 22 33 34 35 21 23 31 22 27 22 27 24 30 24 30 19 23 31 19 23 31 11 11 24 28 24 28 24 28 13 32 33 34 13 32 33 34 13 32 33 34 25 29 25 29 20 30 20 30 15.6742 109.0526 -158.3022 -71.4561 -118.7254 154.8238 58.6404 -34.7819 43.2743 -52.0146 -146.988 127.3826 -139.3985 40.7283 126.3055 -44.4416 19.193 -72.0828 112.9093 -158.0886 -81.9938 -167.7278 1.4829 94.6349 112.9827 28.4595 -162.836 -66.2173 17.8114 -62.7397 30.7132 -158.7414 118.1402 108.5509 -41.5395 -143.7853 2.8079 -178.9125 -177.7655 0.5141 -0.4033 178.6188 -179.8066 -0.7845 -143.1187 -7.2076 136.5315 38.63 174.5411 -41.7198 176.7567 -5.2358 143.5427 -36.9978 7.3397 -173.2008 -137.6397 41.8198 -34.0986 153.0924 -119.9873 66.2531 68.477 -104.332 -17.4117 168.8286 -136.5787 50.6123 137.5326 -36.2271 -3.0561 178.1131 177.4727 -1.3582 0.5434 -178.4787 179.3264 0.3044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1202 A 1036 A 1787 1202 6228.9899656143 35 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 68635 NPrTT= 223481 LenC2= 51689 LenP2D= 108701. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 1036 RedAO= T EigKep= 9.47D-06 NBF= 1036 NBsUse= 1036 1.00D-06 EigRej= -1.00D+00 NBFU= 1036 Berny optimization. saddle point Step number 54 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00976 0.00018 0.00044 0.00057 0.00103 0.00148 0.00263 0.00293 0.00422 0.00608 0.00833 0.00896 0.01015 0.01122 0.01269 0.01584 0.01632 0.01842 0.01919 0.02135 0.02268 0.02482 0.02570 0.02751 0.02803 0.03068 0.03235 0.03292 0.03888 0.03965 0.04078 0.04245 0.04462 0.04512 0.04718 0.05127 0.05264 0.05404 0.05851 0.06046 0.06813 0.07186 0.07380 0.07486 0.07563 0.07764 0.07946 0.08516 0.08698 0.09096 0.09295 0.09608 0.09921 0.10485 0.10699 0.10842 0.10921 0.11385 0.11510 0.11589 0.11644 0.11887 0.12134 0.12522 0.13624 0.14130 0.14329 0.14583 0.16316 0.19072 0.19631 0.20184 0.21345 0.24205 0.24952 0.27463 0.27714 0.28116 0.28602 0.29123 0.29180 0.29363 0.29676 0.30088 0.30259 0.30339 0.31848 0.32081 0.32789 0.35338 0.36322 0.36416 0.36688 0.36927 0.39850 0.41621 0.45172 0.49641 0.53248 R28 R21 D45 D53 D54 1 0.79903 -0.21925 -0.17856 0.16858 0.16470 D51 D48 D34 A39 R20 1 2 0.00026735 0.00000004 0.00000739 0.00000739 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 3.95552 3.51949 3.52160 3.51842 3.52796 3.56418 3.50222 3.80190 3.50303 3.50348 3.49942 3.78123 3.93907 3.52085 3.53332 3.51640 3.57973 3.50956 4.11000 5.05338 5.12577 2.67716 2.61645 2.04934 2.50554 2.04366 2.50989 5.44492 2.67754 2.04212 2.61496 2.04929 2.04488 3.49269 3.60314 3.62268 3.47865 1.49899 1.48487 1.45483 1.47636 1.57881 1.67509 1.55028 1.68242 1.57726 1.65342 1.63943 1.54309 1.64568 1.71145 1.64753 1.55474 1.49213 1.57447 1.47689 1.44260 1.63727 1.48294 1.63780 1.50480 1.49491 1.48531 1.47072 1.44716 1.57010 1.58896 1.68908 1.54165 1.65570 1.54571 1.66994 1.65204 2.58610 2.72870 2.42036 2.60566 2.03186 2.12229 2.02334 2.13751 1.84671 2.16632 2.27012 1.78785 1.74132 1.19165 2.50925 1.94637 1.80038 1.84710 2.27686 2.15921 2.12137 2.02269 2.13908 2.11690 2.08322 2.08299 2.62448 1.62335 1.34805 1.92562 1.26513 1.75018 1.79932 1.58508 1.48282 1.47961 1.68942 1.48325 1.46718 3.17408 2.95382 2.96123 3.13781 3.29321 3.26620 3.18399 2.94207 2.95603 3.37353 2.88847 3.27367 3.16794 3.11077 3.14200 3.28646 2.98483 3.13024 3.14185 3.12858 3.10984 2.87550 2.94161 3.39886 0.42365 2.00871 -2.68711 -1.13330 -1.99567 2.78691 1.11297 -0.53877 0.69318 -0.94400 -2.58175 2.18532 -2.23391 0.89933 2.40188 -0.58513 0.38897 -1.18764 1.98571 -2.73961 -1.73695 3.05155 -0.28777 1.36210 2.15937 0.67112 -2.65076 -0.98252 1.30667 -1.02366 0.76966 -2.62920 2.31792 1.77507 -0.86356 -2.61531 0.03081 -3.10271 -3.12146 0.02821 -0.00515 3.12438 -3.13537 -0.00583 -2.30257 -0.09451 2.73604 0.83028 3.03834 -0.41429 2.17400 -0.95745 2.31674 -0.82935 0.09650 -3.04959 -2.74837 0.38873 -0.81185 2.59584 -2.16608 1.11512 0.85117 -2.02433 -0.50305 2.77814 -2.47727 0.93042 2.45169 -0.55029 -0.03474 3.11681 3.11097 -0.02067 0.00747 -3.12207 3.13844 0.00890 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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0.00002 -0.00002 -0.00010 -0.00002 -0.00006 0.00025 0.00029 -0.00000 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00008 -0.00003 -0.00005 -0.00002 -0.00022 -0.00017 -0.00019 -0.00017 -0.00026 -0.00021 -0.00023 -0.00020 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00033 -0.00007 -0.00035 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00033 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00008 0.00009 0.00011 0.00000 0.00001 -0.00001 0.00001 -0.00001 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-0.00015 -0.00014 -0.00024 -0.00028 -0.00034 -0.00034 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.95552 3.51948 3.52160 3.51842 3.52795 3.56420 3.50222 3.80191 3.50303 3.50348 3.49942 3.78123 3.93905 3.52085 3.53332 3.51640 3.57974 3.50956 4.10967 5.05331 5.12542 2.67715 2.61645 2.04934 2.50555 2.04366 2.50990 5.44460 2.67754 2.04212 2.61496 2.04929 2.04488 3.49269 3.60315 3.62267 3.47866 1.49898 1.48486 1.45484 1.47636 1.57882 1.67508 1.55028 1.68243 1.57726 1.65342 1.63943 1.54308 1.64568 1.71145 1.64754 1.55474 1.49212 1.57448 1.47689 1.44260 1.63727 1.48294 1.63780 1.50480 1.49493 1.48529 1.47073 1.44717 1.57010 1.58896 1.68907 1.54166 1.65570 1.54570 1.66996 1.65201 2.58612 2.72869 2.42028 2.60575 2.03197 2.12229 2.02335 2.13750 1.84672 2.16631 2.27012 1.78784 1.74148 1.19168 2.50922 1.94632 1.80041 1.84712 2.27686 2.15919 2.12136 2.02269 2.13908 2.11690 2.08322 2.08300 2.62475 1.62338 1.34814 1.92551 1.26515 1.75003 1.79907 1.58531 1.48284 1.47963 1.68942 1.48324 1.46719 3.17407 2.95382 2.96122 3.13780 3.29322 3.26619 3.18400 2.94210 2.95602 3.37341 2.88854 3.27366 3.16794 3.11075 3.14202 3.28646 2.98483 3.13025 3.14188 3.12860 3.10984 2.87554 2.94192 3.39884 0.42371 2.00878 -2.68704 -1.13324 -1.99575 2.78684 1.11290 -0.53884 0.69341 -0.94378 -2.58153 2.18554 -2.23401 0.89923 2.40178 -0.58522 0.38879 -1.18782 1.98553 -2.73980 -1.73676 3.05172 -0.28757 1.36228 2.15912 0.67090 -2.65100 -0.98274 1.30651 -1.02343 0.76962 -2.62922 2.31783 1.77523 -0.86348 -2.61520 0.03081 -3.10274 -3.12145 0.02818 -0.00514 3.12439 -3.13537 -0.00583 -2.30287 -0.09453 2.73571 0.83003 3.03837 -0.41457 2.17428 -0.95720 2.31699 -0.82909 0.09651 -3.04957 -2.74805 0.38905 -0.81192 2.59573 -2.16624 1.11496 0.85112 -2.02442 -0.50320 2.77800 -2.47751 0.93014 2.45135 -0.55063 -0.03474 3.11681 3.11096 -0.02068 0.00747 -3.12207 3.13843 0.00889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001226 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.492746e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 11 13 19 20 20 20 21 21 22 22 23 23 24 24 25 31 31 31 31 9 15 16 17 18 19 3 5 6 7 8 9 5 10 11 12 13 14 27 31 22 21 25 26 22 27 23 31 24 28 25 29 30 32 33 34 35 2.0932 1.8624 1.8636 1.8619 1.8669 1.8861 1.8533 2.0119 1.8537 1.854 1.8518 2.0009 2.0845 1.8632 1.8698 1.8608 1.8943 1.8572 2.1749 2.6741 2.7124 1.4167 1.3846 1.0845 1.3259 1.0815 1.3282 2.8813 1.4169 1.0806 1.3838 1.0844 1.0821 1.8483 1.9067 1.917 1.8408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 9 9 15 15 15 16 16 17 17 18 3 3 3 3 5 5 5 5 6 6 7 8 5 5 5 5 10 10 10 11 11 12 12 13 2 1 4 4 1 21 21 25 20 20 22 19 19 19 21 21 23 22 22 24 23 23 25 20 20 24 11 13 13 13 13 22 22 22 32 32 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 9 11 13 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 31 31 31 31 31 31 31 31 31 31 31 31 15 16 18 19 16 17 19 17 18 18 19 19 6 7 8 9 6 7 8 9 7 9 8 9 10 11 12 13 11 12 14 13 14 13 14 14 4 2 27 31 22 25 26 26 22 27 27 21 23 31 23 31 31 24 28 28 25 29 29 24 30 30 21 22 33 34 35 32 33 34 33 34 35 35 35 85.8858 85.0765 83.3556 84.5893 90.459 95.9758 88.8246 96.3954 90.3704 94.7339 93.9324 88.4126 94.2904 98.0591 94.3967 89.0802 85.4928 90.2107 84.6196 82.655 93.8084 84.9663 93.8389 86.2187 85.652 85.1019 84.2662 82.9163 89.9602 91.0404 96.777 88.3301 94.8647 88.5624 95.6805 94.6547 148.1729 156.3431 138.6765 149.2935 116.4167 121.598 115.9289 122.4701 105.8086 124.1212 130.0683 102.4365 99.77 68.2765 143.7696 111.519 103.1539 105.8313 130.4546 123.7136 121.5453 115.8916 122.5605 121.2897 119.3599 119.3468 150.3715 93.0109 77.2378 110.33 72.4864 100.2781 103.0934 90.8185 84.9594 84.7755 96.7967 84.9838 84.0632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 9 15 16 3 6 7 5 10 11 13 22 33 9 15 16 3 6 7 5 10 11 13 22 1 1 1 2 2 2 4 4 4 31 31 31 1 1 1 2 2 2 4 4 4 31 31 17 18 19 5 8 9 14 13 12 32 35 34 17 18 19 5 8 9 14 13 12 32 35 15 9 9 6 3 3 10 5 5 22 13 13 15 9 9 6 3 3 10 5 5 22 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.8616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.2414 169.6658 179.7832 188.6871 187.1393 182.429 168.5683 169.3681 193.2889 165.4972 187.5677 181.5095 178.2338 180.0236 188.3003 171.0183 179.3497 180.0149 179.2546 178.1806 164.754 168.542 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 15 16 18 19 9 15 17 18 6 7 8 9 3 5 6 8 10 11 12 13 5 10 13 14 5 11 12 14 4 4 4 4 4 1 1 1 25 25 26 26 21 21 26 26 20 20 20 27 27 27 20 22 19 19 21 21 31 31 19 19 19 19 21 21 21 21 23 23 23 23 22 22 28 28 23 23 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 11 13 13 13 13 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 19 19 19 19 5 5 5 5 9 9 9 9 5 5 5 5 11 11 11 11 13 13 13 13 27 31 31 31 31 22 22 22 21 21 21 21 25 25 25 25 22 22 22 22 22 22 27 27 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 31 31 31 24 24 24 24 25 25 25 2 2 2 2 22 22 22 22 4 4 4 4 1 1 1 1 2 2 2 2 27 27 27 27 31 31 31 31 21 22 33 34 35 21 23 31 22 27 22 27 24 30 24 30 19 23 31 19 23 31 11 11 24 28 24 28 24 28 13 32 33 34 13 32 33 34 13 32 33 34 25 29 25 29 20 30 20 24.2735 115.0904 -153.9603 -64.9332 -114.3435 159.6783 63.7684 -30.869 39.7163 -54.0873 -147.9233 125.2094 -127.9935 51.5276 137.6177 -33.5256 22.2864 -68.0468 113.7726 -156.9682 -99.5197 174.8408 -16.4883 78.0427 123.7229 38.4525 -151.8775 -56.294 74.8669 -58.6513 44.0981 -150.6423 132.8068 101.704 -49.4786 -149.8462 1.7654 -177.772 -178.8463 1.6163 -0.2953 179.014 -179.6433 -0.334 -131.9278 -5.4153 156.7634 47.5718 174.0843 -23.7371 124.5608 -54.8576 132.7394 -47.5181 5.5289 -174.7287 -157.4701 22.2723 -46.5156 148.7304 -124.107 63.8918 48.7686 -115.9854 -28.8228 159.176 -141.9368 53.3092 140.4718 -31.5294 -1.9903 178.5801 178.2453 -1.1843 0.4282 -178.8812 179.8193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0521002279 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 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 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22;32,33,34,35,31;3;6;7;8;10;11;12;13;14;15;16;17;18;19;5;9;2;1;4/E:(2,3)(4,5);(1,2,3,4);;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;;;;;;;/rA:35Sb6Sb6FSb6F2FFFF2FFFFFFFFFFC3C3C2C3C3C3HHHHHTeFFFF/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;;s31;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.969572 0.000000 4.632139 1.849552 0.000000 5.338352 3.907811 5.715953 0.000000 3.841628 2.020669 3.856392 2.089636 0.000000 4.437721 1.852227 2.708508 3.759925 2.613335 0.000000 5.741660 1.846805 2.807349 4.010804 2.757811 2.734723 0.000000 3.918178 1.846618 2.720106 4.601756 2.604469 3.667963 2.723778 0.000000 2.057112 2.036813 2.706581 4.514010 2.666156 2.592521 3.876368 2.625953 0.000000 6.332464 3.680734 5.253387 1.854199 2.691307 3.280304 3.082875 4.768658 4.949521 0.000000 4.823563 3.995925 5.549746 1.876370 2.658867 3.094484 4.596988 5.165038 4.063065 2.657050 0.000000 6.032799 4.355447 6.159077 1.851276 2.643407 4.888218 4.054372 4.387362 5.260057 2.693479 3.703822 0.000000 4.498142 4.630756 6.405029 1.920875 2.661609 4.735737 5.285599 4.862711 4.467138 3.756292 2.573672 2.627730 0.000000 6.874158 5.714661 7.485998 1.849809 3.937599 5.302172 5.607522 6.424515 6.259192 2.785581 2.745983 2.765715 2.747615 0.000000 1.851865 3.845379 4.860963 4.856050 3.323566 4.887606 5.309005 3.073852 2.673356 5.989556 5.024596 4.985500 3.892010 6.430355 0.000000 1.852026 4.446110 4.431496 6.808052 4.993943 5.249896 6.206819 4.034521 2.710753 7.543674 6.415111 7.269376 6.151007 8.481013 2.691341 0.000000 1.862924 5.792223 6.473611 6.484544 5.343717 6.172238 7.513727 5.554220 3.914891 7.772301 5.938806 7.136686 5.176892 7.756729 2.765425 2.794852 0.000000 1.864456 4.577783 4.867866 6.064567 4.766118 4.367572 6.385470 5.133149 2.617421 6.823076 4.984987 7.167172 5.478415 7.470992 3.696252 2.681587 2.714259 0.000000 1.938041 4.091750 5.304169 3.947700 3.144932 4.052298 5.611803 4.476211 2.672054 5.217863 3.231452 4.991926 2.945256 5.219966 2.603338 3.779705 2.707954 2.598743 0.000000 5.218171 6.711711 7.496225 6.091204 6.129027 5.488544 8.018443 7.873600 5.503521 6.860014 4.325500 7.797655 5.687572 6.574161 6.567758 6.668998 5.463802 4.066530 4.038704 0.000000 4.330829 5.650629 6.681512 4.759295 4.831183 4.590996 6.922397 6.723953 4.543168 5.687644 3.083231 6.422513 4.296084 5.354416 5.436682 5.968585 4.765279 3.609760 2.848801 1.402179 0.000000 3.624100 5.806474 6.889866 4.962689 4.849144 5.146046 7.229387 6.531606 4.413437 6.203615 3.636004 6.388462 3.991009 5.658782 4.673978 5.343173 3.651375 3.224738 2.155900 2.249235 1.345138 0.000000 3.767948 6.712675 7.637003 6.164207 5.874856 6.218065 8.270607 7.229083 5.055492 7.476459 4.957254 7.440799 4.962865 6.870866 4.951645 5.296319 3.159211 3.293185 2.832406 2.827316 2.499524 1.347471 0.000000 4.780038 7.600770 8.334317 7.207470 6.956050 6.866886 9.172117 8.296959 5.922260 8.356934 5.769511 8.628988 6.190515 7.819259 6.187742 6.098424 4.191820 3.801679 4.029619 2.416389 2.831439 2.252926 1.401793 0.000000 5.401372 7.592420 8.263354 7.170895 7.055562 6.547299 9.053607 8.571962 6.107575 8.086769 5.508976 8.775756 6.483913 7.688437 6.879821 6.720361 5.222819 4.147023 4.500273 1.387000 2.429562 2.579533 2.426452 1.386119 0.000000 6.031307 7.008545 7.709518 6.393953 6.545064 5.563676 8.171032 8.353814 6.018217 6.911257 4.540389 8.184114 6.281590 6.769981 7.375501 7.409497 6.454257 4.784612 4.864083 1.083847 2.130622 3.243688 3.911112 3.403864 2.160202 0.000000 4.582223 5.088445 6.245564 3.922005 4.195226 3.893465 6.156445 6.309852 4.357228 4.692207 2.124646 5.682778 3.835906 4.502376 5.464188 6.223544 5.333172 4.059564 2.987873 2.202045 1.081713 2.162851 3.460322 3.912073 3.432382 2.512681 0.000000 3.605975 6.961125 7.902555 6.476089 6.071412 6.741917 8.555011 7.200784 5.229887 7.919766 5.529721 7.531602 5.042870 7.240258 4.588295 5.045267 2.520576 3.546054 2.954017 3.907455 3.460463 2.166387 1.081478 2.198506 3.427505 4.990981 4.322660 0.000000 5.339106 8.469704 9.110215 8.205972 7.879621 7.827229 10.102205 9.050252 6.684432 9.399844 6.826319 9.555369 7.078248 8.820514 6.759618 6.467054 4.439465 4.372800 4.847443 3.404466 3.915068 3.247526 2.130951 1.083736 2.160251 4.309634 4.995441 2.508570 0.000000 6.316193 8.465857 9.000656 8.162296 8.048373 7.329347 9.920309 9.507948 6.983504 8.980374 6.441618 9.806417 7.547110 8.626972 7.874905 7.492429 6.092425 4.902887 5.547512 2.137536 3.403237 3.662164 3.400823 2.136819 1.082635 2.483415 4.326796 4.322108 2.484030 0.000000 4.719594 6.378918 7.917883 4.095062 4.709012 6.108857 7.418539 6.718572 5.484229 5.813945 3.643302 5.111379 2.512560 4.285146 4.759178 6.546306 4.590714 5.253918 2.947596 4.474072 3.344544 2.623559 3.251735 4.407421 4.902705 5.277217 3.465038 3.321020 5.177534 5.932131 0.000000 5.935473 8.081147 9.507752 5.830670 6.514621 7.645578 9.197080 8.462328 6.980872 7.478609 5.143497 6.891306 4.339112 5.705909 6.236034 7.701102 5.333415 6.151701 4.331664 4.578584 3.925408 3.163527 3.256646 4.039025 4.626863 5.402854 4.373113 3.308178 4.575439 5.490117 1.851573 0.000000 6.040679 6.806911 8.398443 3.829699 5.107282 6.128578 7.537591 7.521027 6.297891 5.279949 3.148143 5.170894 3.019915 3.341184 6.187534 7.887642 6.235105 6.251627 4.109052 4.344409 3.340063 3.357889 4.325562 5.115877 5.122206 4.811759 3.089860 4.767314 6.016513 6.038209 1.904727 2.587567 0.000000 4.252930 6.795711 8.198185 5.254965 5.293949 6.946642 8.031508 6.674665 5.597406 7.026577 5.077317 5.829003 3.393107 5.775783 4.063238 5.869332 3.537133 5.169519 3.110000 5.524805 4.510288 3.348188 3.316238 4.635928 5.571880 6.497657 4.868900 2.757740 5.110230 6.582875 1.910652 2.589363 3.799838 0.000000 6.026780 7.266716 8.967311 4.349153 5.355987 7.233732 8.002334 7.347156 6.703737 6.163581 4.596526 4.827299 2.718334 4.078608 5.542838 7.765947 5.861099 6.886425 4.399298 6.227544 5.089529 4.457137 4.996418 6.153630 6.679571 6.948648 5.019174 4.868358 6.832043 7.678016 1.834661 2.702500 2.557786 2.548440 0.000000 C6H5F20Sb3Te C1 1 C1 1 C1 1 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 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22;32,33,34,35,31;3;6;7;8;10;11;12;13;14;15;16;17;18;19;5;9;2;1;4/E:(2,3)(4,5);(1,2,3,4);;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;;;;;;;/rA:35Sb6Sb6FSb6F2FFFF2FFFFFFFFFFC3C3C2C3C3C3HHHHHTeFFFF/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;;s31;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0981917 0.0746212 0.0524504 -24.84841 -24.84690 -24.81324 -24.81150 -24.81064 -24.80641 -24.80441 -24.80311 -24.80237 -24.80030 -24.79519 -24.79501 -24.79448 -24.79446 -24.79416 -24.79357 -24.79183 -24.78935 -24.77570 -24.77331 -10.39126 -10.30852 -10.30590 -10.29558 -10.29551 -10.27938 -6.48781 -5.92376 -5.91225 -5.91043 -4.61197 -4.60908 -4.60589 -4.14574 -4.14430 -4.14078 -4.13484 -4.13311 -4.13146 -4.13014 -4.12982 -4.12804 -1.79407 -1.79167 -1.78795 -1.78441 -1.78317 -1.50631 -1.50490 -1.49476 -1.49370 -1.49319 -1.49178 -1.48400 -1.48209 -1.47982 -1.47218 -1.47133 -1.47039 -1.46931 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1.54190 1.56008 1.58121 1.59844 1.61195 1.64500 1.65331 1.67796 1.68759 1.69994 1.70856 1.73506 1.74754 1.78651 1.82814 1.84127 1.86360 1.87425 1.88584 1.89599 1.90043 1.90611 1.90960 1.91735 1.91900 1.92090 1.92206 1.92492 1.92797 1.92931 1.93096 1.93321 1.93846 1.94039 1.94106 1.94471 1.94849 1.94948 1.95124 1.95477 1.95876 1.96106 1.96469 1.97108 1.97385 1.97577 1.98247 1.98742 1.99044 1.99180 1.99469 2.00102 2.00802 2.01685 2.02480 2.03063 2.03270 2.04033 2.04460 2.04786 2.05181 2.06600 2.06864 2.07086 2.07548 2.08009 2.08849 2.09225 2.09539 2.09986 2.11212 2.13312 2.13876 2.16005 2.16984 2.17239 2.18545 2.19072 2.19595 2.20904 2.21542 2.22084 2.22961 2.24028 2.24925 2.25088 2.26186 2.26885 2.26995 2.27375 2.28380 2.28677 2.29898 2.30103 2.30753 2.31488 2.32213 2.32765 2.33611 2.34171 2.35363 2.35645 2.36130 2.36757 2.37262 2.37708 2.38739 2.38805 2.39625 2.40165 2.40981 2.42242 2.43724 2.43856 2.46075 2.46891 2.48556 2.49031 2.49712 2.52214 2.52975 2.54418 2.55124 2.56156 2.57969 2.59416 2.60091 2.60933 2.61466 2.61915 2.62298 2.62516 2.63073 2.63359 2.64115 2.64508 2.65314 2.65805 2.66194 2.66375 2.67509 2.68397 2.68894 2.69506 2.69854 2.70311 2.71357 2.72049 2.73099 2.73173 2.74684 2.75069 2.75592 2.76189 2.77260 2.78311 2.78614 2.78924 2.79411 2.80002 2.80477 2.81134 2.82037 2.83879 2.84465 2.85657 2.86597 2.88165 2.89235 2.90154 2.92449 2.92881 2.94350 2.94904 2.95297 2.97013 2.98207 2.99874 3.00909 3.02768 3.04038 3.04796 3.05684 3.06195 3.07547 3.09152 3.10326 3.11674 3.13461 3.13659 3.17945 3.18640 3.19128 3.19533 3.19696 3.20209 3.21320 3.21789 3.21965 3.22477 3.23966 3.24207 3.25204 3.25784 3.26073 3.26633 3.27203 3.27440 3.28049 3.28813 3.29153 3.29357 3.29563 3.29871 3.30032 3.30579 3.30834 3.31303 3.31585 3.31919 3.32184 3.32686 3.33021 3.33796 3.34126 3.35059 3.35167 3.35604 3.36463 3.37096 3.37722 3.38298 3.38590 3.39861 3.40493 3.41347 3.41641 3.42250 3.42287 3.43955 3.44331 3.45261 3.45338 3.46797 3.48145 3.49026 3.49519 3.50406 3.52235 3.52940 3.53997 3.56189 3.58547 3.60526 3.63170 3.63721 3.65060 3.65413 3.67174 3.69485 3.72001 3.74872 3.76146 3.77897 3.79907 3.80910 3.82617 3.83796 3.86983 3.88775 3.89523 3.90402 3.92641 3.94191 3.95509 3.98008 3.98817 3.99136 4.00712 4.04113 4.04372 4.05456 4.08662 4.09646 4.11436 4.12016 4.12700 4.13253 4.13626 4.14017 4.15439 4.16915 4.17629 4.19407 4.20130 4.21756 4.22020 4.22682 4.23644 4.24124 4.25067 4.26755 4.27576 4.30051 4.30987 4.32112 4.33603 4.34634 4.36246 4.36632 4.42128 4.48968 4.52340 4.54285 4.57502 4.61329 4.63311 4.65746 4.73309 4.79572 4.92707 4.95127 5.06299 5.16547 5.17610 5.22537 5.32353 5.45256 6.77986 6.78247 6.78342 6.78682 6.79191 6.79979 6.80022 6.80077 6.80214 6.80305 6.80741 6.80929 6.81134 6.81329 6.81439 6.81498 6.81552 6.81847 6.81930 6.82003 6.82121 6.82304 6.82324 6.82456 6.82571 6.82699 6.82774 6.82831 6.82848 6.82944 6.83011 6.83073 6.83153 6.83205 6.83267 6.83457 6.83502 6.83679 6.83743 6.83860 6.83962 6.84048 6.84115 6.84165 6.84373 6.84549 6.84718 6.84721 6.84837 6.84857 6.84877 6.84895 6.84959 6.84974 6.85022 6.85095 6.85139 6.85242 6.85322 6.85356 6.85469 6.85478 6.85548 6.85571 6.85609 6.85622 6.85678 6.85710 6.85720 6.85742 6.85757 6.85759 6.85799 6.85824 6.85879 6.85921 6.86015 6.86034 6.86087 6.86282 6.86432 6.86606 6.86666 6.86719 6.86823 6.86912 6.87035 6.87091 6.87166 6.87233 6.87296 6.87387 6.87451 6.87512 6.87579 6.87743 6.87813 6.88048 6.88092 6.88235 6.88366 6.88787 6.88834 6.88926 6.89245 6.89519 6.89636 6.90113 6.90311 6.90624 6.90682 6.91013 6.91156 6.91313 6.91656 6.91912 6.92342 6.92513 6.92882 6.93330 6.93995 6.94021 6.94351 6.94808 6.95303 6.95503 6.95803 6.96224 6.96365 6.96424 6.96662 6.97145 6.98638 6.99411 6.99534 7.00030 7.00144 7.01358 7.03813 7.07348 8.22255 8.22429 8.23013 8.23163 8.23392 8.23884 8.23997 8.24188 8.24406 8.24478 8.24785 8.25205 8.25240 8.25342 8.25433 8.25670 8.25707 8.25923 8.26304 8.26681 8.26825 8.27102 8.27207 8.27381 8.27702 8.28337 8.28711 8.29376 8.29837 8.30029 8.30792 8.32147 8.33067 8.33220 8.33724 8.34160 8.34298 8.35836 8.36022 8.36461 8.37615 8.38862 8.39898 8.40928 8.42098 8.43231 8.44239 8.44654 8.46172 8.47083 8.48337 8.49502 8.49924 8.50931 8.51370 8.52282 8.52427 8.52945 8.53519 8.54703 8.56542 8.56953 8.57271 8.58367 8.58852 8.59028 8.59577 8.59730 8.60760 8.61334 8.61614 8.61737 8.62142 8.63551 8.63721 8.64360 8.64682 8.65634 8.66900 8.67310 8.67904 8.69796 8.72093 8.74278 8.75629 8.76846 8.77100 8.77776 8.78378 8.78545 8.79193 8.79835 8.80783 8.81145 8.81892 8.83717 8.84143 8.84827 8.86376 8.89204 22.24100 22.56553 22.58600 22.73389 22.78870 23.08358 38.84815 38.88438 38.93552 39.27873 39.28321 39.30680 39.31461 39.36800 39.37828 39.40084 39.41426 39.42519 40.25744 40.29842 40.32646 41.13675 56.95292 56.99111 56.99889 57.00342 57.01206 57.02777 57.04039 57.07027 57.08332 57.12118 57.13532 57.14983 57.17188 57.21101 57.21570 57.24642 57.26333 57.27593 57.30241 57.37970 104.57618 112.88290 112.90114 112.90702 1-A. 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 Sb Sb F Sb F F F F F F F F F F F F F F F C C C C C C H H H H H Te F F F F 1.890328 1.906833 -0.387847 1.895172 -0.442601 -0.372576 -0.384299 -0.368365 -0.443698 -0.392177 -0.418731 -0.385091 -0.438114 -0.401172 -0.385631 -0.391859 -0.412355 -0.395435 -0.446329 -0.006368 -0.199681 0.341042 -0.206466 -0.001277 -0.167181 0.189882 0.220050 0.227898 0.190476 0.177348 1.441962 -0.332661 -0.393969 -0.396830 -0.310277 -0.00000 7.9576 6.9746 8.9844 13.8812 -239.4132 -253.9477 -227.2063 27.6897 26.2000 15.8570 0.7759 -13.7587 12.9828 27.6897 26.2000 15.8570 -26.4946 -3.9322 46.9823 37.7800 92.9844 54.2748 41.3194 20.8338 7.8049 53.2168 -9227.3005 -6606.8527 -2092.3719 237.2705 74.3810 93.9199 1.3730 115.4099 42.1474 -2436.3998 -1770.8234 -1437.4212 177.8345 63.3278 99.3003 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 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22;32,33,34,35,31;3;6;7;8;10;11;12;13;14;15;16;17;18;19;5;9;2;1;4/E:(2,3)(4,5);(1,2,3,4);;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;;;;;;;/rA:35Sb6Sb6FSb6F2FFFF2FFFFFFFFFFC3C3C2C3C3C3HHHHHTeFFFF/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;;s31;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.007222 0.000000 4.601688 1.853293 0.000000 5.467022 3.939410 5.761493 0.000000 4.000575 2.011881 3.855109 2.084465 0.000000 4.528886 1.853726 2.717539 3.837693 2.626368 0.000000 5.805100 1.853962 2.799155 4.076391 2.740853 2.707400 0.000000 3.992802 1.851812 2.718474 4.590090 2.603494 3.683552 2.706676 0.000000 2.093173 2.000940 2.705439 4.483622 2.649928 2.605602 3.847372 2.635193 0.000000 6.495323 3.777674 5.379249 1.863153 2.688393 3.391484 3.197584 4.809188 4.983630 0.000000 5.002748 4.040512 5.621775 1.869753 2.678698 3.187102 4.637013 5.198032 4.089644 2.638649 0.000000 6.190509 4.376600 6.177272 1.860797 2.651891 4.937420 4.093880 4.360883 5.238057 2.657030 3.714037 0.000000 4.599978 4.583215 6.361081 1.894311 2.638092 4.774831 5.271342 4.771865 4.381078 3.738704 2.622586 2.621853 0.000000 7.009690 5.762053 7.555955 1.857179 3.940761 5.409410 5.693712 6.412034 6.241696 2.781563 2.744822 2.756048 2.758354 0.000000 1.862432 3.969642 4.702060 5.454982 3.845171 5.143745 5.510955 3.109093 2.700120 6.528079 5.625861 5.592891 4.511867 7.067357 0.000000 1.863552 4.420305 4.236030 6.930401 5.157724 5.097112 6.217276 4.285990 2.680418 7.643512 6.458724 7.530396 6.313326 8.605391 2.645200 0.000000 1.861870 5.846991 6.405845 6.754274 5.591087 6.313263 7.612030 5.620799 3.954183 8.040326 6.266016 7.432933 5.475580 8.062561 2.767168 2.777113 0.000000 1.866915 4.530180 4.930562 5.841037 4.657037 4.289068 6.323255 5.188683 2.638641 6.681266 4.776030 7.018283 5.231238 7.221406 3.712481 2.646353 2.743294 0.000000 1.886082 4.115974 5.343672 4.038936 3.192181 4.371503 5.655328 4.288377 2.682191 5.414372 3.627807 4.932184 2.879435 5.352099 2.623326 3.734397 2.739620 2.616791 0.000000 5.181491 6.738770 7.630891 5.944315 6.061278 5.640633 8.059495 7.853989 5.514024 6.839376 4.260311 7.655058 5.482643 6.407056 6.761347 6.441154 5.499366 3.805000 4.355541 0.000000 4.487778 5.891921 7.048351 4.678478 4.913092 5.008097 7.158259 6.865609 4.770250 5.791733 3.160523 6.327468 4.076480 5.181235 5.826922 6.017696 4.949460 3.551470 3.265620 1.416691 0.000000 3.932774 6.174322 7.320258 5.114560 5.146687 5.648945 7.596921 6.823266 4.774982 6.485589 3.945108 6.523453 4.032678 5.713172 5.213688 5.562912 3.966647 3.293902 2.712440 2.188235 1.325873 0.000000 3.994829 6.971834 7.942093 6.294406 6.108376 6.601061 8.537285 7.436218 5.322440 7.707998 5.223500 7.561760 5.029089 6.948074 5.335206 5.456992 3.433502 3.384781 3.216220 2.844272 2.522499 1.328178 0.000000 4.782499 7.663600 8.431266 7.232413 7.025831 7.037974 9.257051 8.338216 5.980283 8.458067 5.891104 8.661033 6.193979 7.845556 6.363422 5.947056 4.255259 3.659722 4.322055 2.412881 2.845644 2.190531 1.416894 0.000000 5.303640 7.553521 8.283111 7.078639 6.997651 6.611947 9.037352 8.514338 6.057880 8.077815 5.494116 8.691869 6.371307 7.610690 6.986211 6.404926 5.203432 3.854052 4.778078 1.384564 2.445304 2.505485 2.444171 1.383778 0.000000 5.923110 6.933489 7.763860 6.129770 6.356263 5.592799 8.105878 8.243236 5.932320 6.765621 4.318376 7.931578 5.984319 6.493316 7.501857 7.074316 6.437615 4.449430 5.130303 1.084466 2.127590 3.184098 3.928377 3.407479 2.169168 0.000000 4.787130 5.420495 6.728574 3.786047 4.291708 4.445482 6.474655 6.500498 4.651734 4.808965 2.174916 5.531730 3.510107 4.217289 5.926700 6.344244 5.544118 4.036387 3.396337 2.212557 1.081460 2.184827 3.487493 3.926246 3.443561 2.498940 0.000000 3.972471 7.316491 8.281951 6.712969 6.426520 7.199683 8.915776 7.518125 5.602158 8.242592 5.889171 7.768066 5.232719 7.408266 5.075385 5.407905 2.973656 3.789355 3.324299 3.924378 3.489477 2.189612 1.080642 2.207960 3.439342 5.008165 4.361109 0.000000 5.288405 8.483235 9.129621 8.245641 7.939288 7.940667 10.143618 9.056371 6.694362 9.495214 6.951361 9.608303 7.119530 8.882374 6.849967 6.252631 4.437884 4.227128 5.079263 3.408144 3.929705 3.186212 2.127326 1.084439 2.169353 4.325593 5.009914 2.491494 0.000000 6.122587 8.313723 8.887426 8.020511 7.909366 7.259464 9.793118 9.358606 6.825472 8.896238 6.354402 9.678702 7.415003 8.527396 7.876334 7.019080 5.988695 4.524418 5.779084 2.134743 3.418034 3.587588 3.417076 2.133898 1.082104 2.497485 4.335516 4.330477 2.497931 0.000000 4.900263 6.642289 8.195912 4.410242 4.977519 6.661097 7.715501 6.741171 5.693072 6.224273 4.300232 5.196328 2.674136 4.621474 5.189968 6.754856 4.844257 5.306966 3.142286 4.839803 3.586451 2.881330 3.436260 4.734409 5.294369 5.650443 3.645292 3.389363 5.486197 6.358602 0.000000 6.300210 8.456479 9.953106 6.118000 6.822102 8.384535 9.557994 8.533269 7.372367 7.911636 5.887737 6.871977 4.454824 5.977402 6.679036 8.091249 5.782183 6.541064 4.728832 5.474497 4.523875 3.690322 3.809589 4.926231 5.637726 6.325711 4.812344 3.585837 5.455665 6.596189 1.848251 0.000000 6.385981 7.269262 8.962634 4.108210 5.416248 6.996810 8.000412 7.628701 6.716239 5.790536 4.038492 5.031792 2.921270 3.545129 6.712248 8.242275 6.606554 6.536395 4.514355 5.142697 3.923471 3.798252 4.679620 5.715197 5.901795 5.676745 3.607730 4.925987 6.583459 6.893516 1.906702 2.536194 0.000000 4.295177 6.941364 8.273359 5.646950 5.582325 7.309300 8.246003 6.656462 5.666862 7.433385 5.628442 6.128036 3.793172 6.244404 4.356865 5.989673 3.665102 5.099550 3.066059 5.669895 4.598033 3.483521 3.380982 4.781551 5.737150 6.644301 4.940154 2.767189 5.242713 6.765690 1.917041 2.538860 3.786462 0.000000 5.778510 7.025548 8.693580 4.514360 5.202193 7.399782 7.824631 6.748965 6.414376 6.363782 5.121608 4.622393 2.752614 4.587925 5.459234 7.562389 5.794275 6.623103 4.116160 6.608457 5.283361 4.664697 5.167965 6.520599 7.120352 7.356356 5.128800 4.925730 7.212532 8.190195 1.840825 2.758618 2.531867 2.516681 0.000000 C6H5F20Sb3Te C1 1 C1 1 C1 1 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 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22;32,33,34,35,31;3;6;7;8;10;11;12;13;14;15;16;17;18;19;5;9;2;1;4/E:(2,3)(4,5);(1,2,3,4);;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;;;;;;;/rA:35Sb6Sb6FSb6F2FFFF2FFFFFFFFFFC3C3C2C3C3C3HHHHHTeFFFF/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;;s31;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0930687 0.0699859 0.0498705 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1172 1172 1172 1172 1172 MxSgAt= 35 MxSgA2= 35. 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. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 68635 NPrTT= 223481 LenC2= 50808 LenP2D= 106274. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 1036 RedAO= T EigKep= 1.12D-05 NBF= 1036 NBsUse= 1036 1.00D-06 EigRej= -1.00D+00 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1155 1155 1155 1155 1155 MxSgAt= 35 MxSgA2= 35. 1 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 10746 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. 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= 630000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 1.38D-13 1.00D-09 XBig12= 1.21D-01 1.62D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.38D-13 1.00D-09 XBig12= 6.47D-02 3.73D-02. 102 vectors produced by pass 2 Test12= 1.38D-13 1.00D-09 XBig12= 1.64D-03 1.04D-02. 102 vectors produced by pass 3 Test12= 1.38D-13 1.00D-09 XBig12= 3.68D-05 7.53D-04. 102 vectors produced by pass 4 Test12= 1.38D-13 1.00D-09 XBig12= 4.51D-07 5.84D-05. 102 vectors produced by pass 5 Test12= 1.38D-13 1.00D-09 XBig12= 2.28D-09 3.42D-06. 91 vectors produced by pass 6 Test12= 1.38D-13 1.00D-09 XBig12= 6.91D-12 1.51D-07. 11 vectors produced by pass 7 Test12= 1.38D-13 1.00D-09 XBig12= 2.25D-14 8.32D-09. 8 vectors produced by pass 8 Test12= 1.38D-13 1.00D-09 XBig12= 2.08D-15 4.16D-09. 4 vectors produced by pass 9 Test12= 1.38D-13 1.00D-09 XBig12= 1.52D-15 1.84D-09. 4 vectors produced by pass 10 Test12= 1.38D-13 1.00D-09 XBig12= 1.58D-15 2.72D-09. 3 vectors produced by pass 11 Test12= 1.38D-13 1.00D-09 XBig12= 9.19D-16 1.64D-09. 3 vectors produced by pass 12 Test12= 1.38D-13 1.00D-09 XBig12= 7.69D-16 2.47D-09. 2 vectors produced by pass 13 Test12= 1.38D-13 1.00D-09 XBig12= 5.47D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 738 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 270.660 35.540 332.071 8.203 38.404 357.966 3.13076278e+00 2.74403204e+00 3.53474729e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 51 51 9 51 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 1 1 1 1 1 52 9 9 9 9 0.008848706 -0.003156604 0.007776185 0.005501836 0.003183185 0.001715970 -0.000895467 0.000413992 -0.000016522 0.006191298 0.008705893 0.001339711 -0.001208505 -0.000287399 -0.000023842 -0.000948323 -0.000817841 -0.000044146 -0.000999030 -0.001467559 0.000046174 -0.000588767 -0.000177098 -0.001603322 -0.001934468 -0.001417020 -0.000583990 -0.001986422 -0.001051067 0.000658993 -0.002086114 -0.002845641 -0.001880839 -0.001251587 -0.001375387 -0.001585682 -0.005086142 -0.003504720 0.000104971 0.000643969 -0.002253159 0.000133280 -0.001599797 -0.000836424 -0.002628994 -0.001847712 0.001391688 -0.001077992 -0.001908226 0.000309897 -0.001473614 -0.001811459 0.000771077 -0.001072833 -0.002432471 0.001521356 -0.002206354 0.002050725 0.000331221 0.000389101 -0.003764335 -0.002117171 -0.003598266 0.003697065 0.007162997 0.010147376 -0.003319598 -0.001166337 -0.004610292 0.001509716 -0.000760401 0.002009058 -0.000512097 -0.000090765 -0.000660400 -0.000027608 -0.000785516 -0.000394518 0.000358591 0.001356286 0.001613061 0.000893913 0.001341147 0.001004035 0.000180882 -0.000422002 -0.000820898 -0.000513758 0.000197963 -0.000172752 -0.002203061 0.007656004 0.005681729 0.001182380 -0.001609344 -0.001244086 0.001714931 -0.005651114 0.002400973 0.002026101 0.001788622 -0.005548391 0.002124835 -0.004338757 -0.003772884 0.010147376 0.002942498 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -3216.50304151771 -3216.50304330985 -0.000001792149 -3216.50304333355 -0.000000023696 -3216.50304334128 -0.000000007732 -3216.50304334354 -0.000000002260 -3216.50304334378 -0.000000000237 -3216.50304334 6 2.602353113198e+03 -1.960299349807e+04 7.685269096843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40262356273 LenY= 40260910267 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. (Enter /home/kwy/g16/l716.exe) PT904103.300S 2021-11-25T07:18:08.000 Mulliken charges with hydrogens summed into heavy atoms: 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 31 32 33 34 35 Sb Sb F Sb F F F F F F F F F F F F F F F C C C C C C Te F F F F 1.890328 1.906833 -0.387847 1.895172 -0.442601 -0.372576 -0.384299 -0.368365 -0.443698 -0.392177 -0.418731 -0.385091 -0.438114 -0.401172 -0.385631 -0.391859 -0.412355 -0.395435 -0.446329 0.183514 0.020370 0.341042 0.021432 0.189199 0.010167 1.441962 -0.332661 -0.393969 -0.396830 -0.310277 -0.00000 -24.84344 -24.84079 -24.81462 -24.81011 -24.80041 -24.79842 -24.79797 -24.79559 -24.79515 -24.79179 -24.79041 -24.78770 -24.78611 -24.78585 -24.78551 -24.78368 -24.78349 -24.78278 -24.77489 -24.77232 -10.39584 -10.32072 -10.31763 -10.30806 -10.30779 -10.28385 -6.49268 -5.91831 -5.90510 -5.90071 -4.61702 -4.61368 -4.61062 -4.14018 -4.13890 -4.13544 -4.12793 -4.12402 -4.12394 -4.12306 -4.11929 -4.11861 -1.79840 -1.79620 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3.36357 3.37706 3.38174 3.38460 3.40330 3.40558 3.41088 3.41806 3.42494 3.42977 3.44576 3.45292 3.45588 3.46093 3.46959 3.47995 3.48754 3.49256 3.49913 3.52247 3.55321 3.56194 3.58737 3.60835 3.62406 3.63367 3.65315 3.66536 3.66776 3.68398 3.71962 3.73111 3.75317 3.77823 3.78679 3.80783 3.84104 3.84957 3.86391 3.87084 3.88704 3.91483 3.93303 3.93931 3.95947 3.97212 3.98749 3.99778 4.00635 4.01812 4.03225 4.04259 4.06080 4.07993 4.09776 4.10603 4.11029 4.11757 4.12768 4.13179 4.13983 4.14767 4.15661 4.17618 4.18366 4.19539 4.19780 4.22108 4.23333 4.24983 4.25575 4.28414 4.29834 4.30316 4.31030 4.32220 4.33016 4.34644 4.37168 4.40228 4.43166 4.49905 4.51066 4.52753 4.58989 4.60750 4.66770 4.76435 4.77109 4.93729 4.97059 5.01656 5.16865 5.18739 5.21662 5.26926 5.38881 6.78535 6.78601 6.78673 6.79265 6.79771 6.80116 6.80483 6.80567 6.80775 6.80852 6.81149 6.81184 6.81349 6.81448 6.81648 6.81839 6.81927 6.82041 6.82188 6.82477 6.82535 6.82691 6.82871 6.82972 6.83020 6.83095 6.83230 6.83370 6.83511 6.83560 6.83679 6.83761 6.83836 6.83894 6.83977 6.84032 6.84065 6.84128 6.84242 6.84352 6.84370 6.84504 6.84529 6.84601 6.84620 6.84816 6.84856 6.84953 6.85114 6.85213 6.85405 6.85477 6.85479 6.85522 6.85546 6.85591 6.85625 6.85680 6.85790 6.85826 6.85879 6.85956 6.86003 6.86062 6.86100 6.86162 6.86210 6.86244 6.86312 6.86362 6.86427 6.86451 6.86474 6.86482 6.86592 6.86700 6.86736 6.86754 6.86771 6.86810 6.86878 6.86950 6.86981 6.87139 6.87324 6.87406 6.87415 6.87518 6.87536 6.87597 6.87628 6.87706 6.87756 6.87819 6.87893 6.88127 6.88338 6.88576 6.88785 6.88819 6.88871 6.89167 6.89206 6.89355 6.89469 6.89762 6.89841 6.90137 6.90617 6.90797 6.90963 6.91279 6.91346 6.91463 6.91929 6.91947 6.92148 6.92741 6.93019 6.93565 6.93698 6.94236 6.94740 6.94877 6.95115 6.95499 6.95588 6.95821 6.95960 6.96762 6.97059 6.97529 6.99013 6.99164 6.99578 6.99610 7.00354 7.01667 7.05628 7.09332 8.22534 8.22683 8.23126 8.23290 8.23521 8.24234 8.24522 8.24789 8.24940 8.25068 8.25120 8.25214 8.25380 8.25632 8.25965 8.26031 8.26180 8.26292 8.26543 8.26945 8.27218 8.27406 8.27472 8.27775 8.27962 8.28204 8.28245 8.28616 8.28669 8.29099 8.29516 8.30257 8.30766 8.31443 8.32380 8.32760 8.33994 8.34495 8.34950 8.35971 8.36622 8.38279 8.39010 8.40129 8.40183 8.41237 8.43927 8.44317 8.46639 8.47305 8.47875 8.49178 8.49760 8.52125 8.52253 8.53027 8.53199 8.53751 8.53996 8.54451 8.55697 8.56833 8.57871 8.58242 8.58673 8.59172 8.59533 8.60420 8.60477 8.61055 8.62169 8.62441 8.62842 8.64290 8.64582 8.65098 8.65386 8.65571 8.66377 8.67085 8.67692 8.69523 8.72486 8.74864 8.75693 8.76366 8.76785 8.77028 8.78797 8.79381 8.79585 8.80281 8.81108 8.81702 8.81955 8.82201 8.83297 8.84742 8.87965 8.90816 22.32166 22.54180 22.55018 22.72570 22.84369 23.03019 38.81196 38.86405 38.89776 39.28662 39.29065 39.31018 39.32197 39.38637 39.39777 39.40461 39.41436 39.42383 40.25786 40.29834 40.32338 41.05292 56.90555 56.97593 56.98100 56.99235 57.00287 57.00726 57.02563 57.04144 57.04608 57.06322 57.09581 57.15958 57.17677 57.18052 57.21779 57.22566 57.24866 57.25532 57.28178 57.31187 104.55446 112.88827 112.90660 112.91235 1-A. 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 Sb Sb F Sb F F F F F F F F F F F F F F F C C C C C C H H H H H Te F F F F 1.884220 1.911998 -0.394537 1.899511 -0.445896 -0.379846 -0.393286 -0.376814 -0.450470 -0.402377 -0.414985 -0.397031 -0.445778 -0.412983 -0.400973 -0.404049 -0.419631 -0.405951 -0.446082 0.054519 -0.218360 0.363626 -0.232381 0.058281 -0.225034 0.199688 0.230094 0.234333 0.200638 0.180806 1.474207 -0.325495 -0.395048 -0.402215 -0.302702 -0.00000 4.69765217e+00 2.90215994e+00 4.80244219e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.9402 7.3766 12.2066 18.6006 -240.7704 -261.0091 -220.9006 28.5404 32.1862 20.5625 0.1230 -20.1157 19.9928 28.5404 32.1862 20.5625 7.7467 15.8941 74.6640 54.0275 97.1678 62.5022 55.5631 34.8569 25.9970 58.0556 -9770.0457 -6967.5241 -2232.3739 237.5522 62.6640 148.4019 67.6897 131.3998 108.0376 -2591.3283 -1903.7954 -1473.8910 178.5250 105.9047 120.4685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3216.5030433 5.471E-9 5.146E-6 3.1450308,-14.6182806,11.4732498,22.540776,23.868526,14.9498723 C01 [X(C6H5F20Sb3Te1)] 4.9669613 2.9920442 4.464402 -0.000002143 -0.000002472 -0.000003624 0.000000136 -0.000004578 -0.000007337 -0.000001513 -0.000007318 -0.000008639 0.000002442 0.000000885 -0.000001581 0.000004170 -0.000004059 -0.000003665 -0.000002298 -0.000004605 -0.000005750 0.000002781 -0.000007042 -0.000008655 0.000004119 -0.000006076 -0.000006242 0.000000713 -0.000004350 -0.000002299 0.000004067 -0.000003966 -0.000004022 0.000000343 -0.000002828 -0.000001256 0.000008211 -0.000002409 -0.000003063 0.000007151 -0.000003966 -0.000000942 0.000005788 -0.000000779 -0.000001220 0.000002301 -0.000001946 -0.000002294 -0.000003001 -0.000003489 -0.000003243 -0.000001456 0.000000473 -0.000001286 -0.000004413 -0.000000529 -0.000000651 0.000003255 -0.000001707 -0.000000344 -0.000003043 0.000002392 0.000002038 -0.000006278 -0.000001626 -0.000008561 -0.000007110 0.000001411 0.000000465 -0.000002945 0.000005724 0.000008584 -0.000002904 0.000004465 0.000004574 -0.000006102 0.000001431 0.000002802 -0.000006811 0.000002546 0.000002451 -0.000004731 0.000002394 0.000001344 0.000001166 0.000006131 0.000001951 -0.000006616 0.000004878 0.000005835 -0.000009262 0.000003948 0.000004273 -0.000004129 0.000012533 0.000004442 0.000005307 0.000006997 0.000006220 0.000005875 0.000014575 0.000007841 0.000002581 -0.000003451 0.000013310 0.000014348 -0.000003584 0.000008547 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22;32,33,34,35,31;3;6;7;8;10;11;12;13;14;15;16;17;18;19;5;9;2;1;4/E:(2,3)(4,5);(1,2,3,4);;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;;;;;;;/rA:35Sb6Sb6FSb6F2FFFF2FFFFFFFFFFC3C3C2C3C3C3HHHHHTeFFFF/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;;s31;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 99 C1[X(C6H5F20Sb3Te)] RPBE1PBE def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVP 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 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22;32,33,34,35,31;3;6;7;8;10;11;12;13;14;15;16;17;18;19;5;9;2;1;4/E:(2,3)(4,5);(1,2,3,4);;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;;;;;;;/rA:35Sb6Sb6FSb6F2FFFF2FFFFFFFFFFC3C3C2C3C3C3HHHHHTeFFFF/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;;s31;s31;s31;s31;/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 35 121 121 19 121 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 19 120.9038000 120.9038000 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 129.9067000 18.9984032 18.9984032 18.9984032 18.9984032 5 5 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 5610.0000000 5610.0000000 6.7500000 5610.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5720.0000000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "Sb3F16_TS_unf.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 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 11 13 19 20 20 20 21 21 22 22 23 23 24 24 25 31 31 31 31 9 15 16 17 18 19 3 5 6 7 8 9 5 10 11 12 13 14 27 31 22 21 25 26 22 27 23 31 24 28 25 29 30 32 33 34 35 2.0932 1.8624 1.8636 1.8619 1.8669 1.8861 1.8533 2.0119 1.8537 1.854 1.8518 2.0009 2.0845 1.8632 1.8698 1.8608 1.8943 1.8572 2.1749 2.6741 2.7124 1.4167 1.3846 1.0845 1.3259 1.0815 1.3282 2.8813 1.4169 1.0806 1.3838 1.0844 1.0821 1.8483 1.9067 1.917 1.8408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 9 9 15 15 15 16 16 17 17 18 3 3 3 3 5 5 5 5 6 6 7 8 5 5 5 5 10 10 10 11 11 12 12 13 2 1 4 4 1 21 21 25 20 20 22 19 19 19 21 21 23 22 22 24 23 23 25 20 20 24 11 13 13 13 13 22 22 22 32 32 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 9 11 13 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 31 31 31 31 31 31 31 31 31 31 31 31 15 16 18 19 16 17 19 17 18 18 19 19 6 7 8 9 6 7 8 9 7 9 8 9 10 11 12 13 11 12 14 13 14 13 14 14 4 2 27 31 22 25 26 26 22 27 27 21 23 31 23 31 31 24 28 28 25 29 29 24 30 30 21 22 33 34 35 32 33 34 33 34 35 35 35 85.8858 85.0765 83.3556 84.5893 90.459 95.9758 88.8246 96.3954 90.3704 94.7339 93.9324 88.4126 94.2904 98.0591 94.3967 89.0802 85.4928 90.2107 84.6196 82.655 93.8084 84.9663 93.8389 86.2187 85.652 85.1019 84.2662 82.9163 89.9602 91.0404 96.777 88.3301 94.8647 88.5624 95.6805 94.6547 148.1729 156.3431 138.6765 149.2935 116.4167 121.598 115.9289 122.4701 105.8086 124.1212 130.0683 102.4365 99.77 68.2765 143.7696 111.519 103.1539 105.8313 130.4546 123.7136 121.5453 115.8916 122.5605 121.2897 119.3599 119.3468 150.3715 93.0109 77.2378 110.33 72.4864 100.2781 103.0934 90.8185 84.9594 84.7755 96.7967 84.9838 84.0632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 9 15 16 3 6 7 5 10 11 13 22 33 9 15 16 3 6 7 5 10 11 13 22 33 1 1 1 2 2 2 4 4 4 31 31 31 1 1 1 2 2 2 4 4 4 31 31 31 17 18 19 5 8 9 14 13 12 32 35 34 17 18 19 5 8 9 14 13 12 32 35 34 15 9 9 6 3 3 10 5 5 22 13 13 15 9 9 6 3 3 10 5 5 22 13 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.8616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.2414 169.6658 179.7832 188.6871 187.1393 182.429 168.5683 169.3681 193.2889 165.4972 187.5677 181.5095 178.2338 180.0236 188.3003 171.0183 179.3497 180.0149 179.2546 178.1806 164.754 168.542 194.7403 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 15 16 18 19 9 15 17 18 6 7 8 9 3 5 6 8 10 11 12 13 5 10 13 14 5 11 12 14 4 4 4 4 4 1 1 1 25 25 26 26 21 21 26 26 20 20 20 27 27 27 20 22 19 19 21 21 31 31 19 19 19 19 21 21 21 21 23 23 23 23 22 22 28 28 23 23 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 11 13 13 13 13 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 19 19 19 19 5 5 5 5 9 9 9 9 5 5 5 5 11 11 11 11 13 13 13 13 27 31 31 31 31 22 22 22 21 21 21 21 25 25 25 25 22 22 22 22 22 22 27 27 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 31 31 31 24 24 24 24 25 25 25 25 2 2 2 2 22 22 22 22 4 4 4 4 1 1 1 1 2 2 2 2 27 27 27 27 31 31 31 31 21 22 33 34 35 21 23 31 22 27 22 27 24 30 24 30 19 23 31 19 23 31 11 11 24 28 24 28 24 28 13 32 33 34 13 32 33 34 13 32 33 34 25 29 25 29 20 30 20 30 24.2735 115.0904 -153.9603 -64.9332 -114.3435 159.6783 63.7684 -30.869 39.7163 -54.0873 -147.9233 125.2094 -127.9935 51.5276 137.6177 -33.5256 22.2864 -68.0468 113.7726 -156.9682 -99.5197 174.8408 -16.4883 78.0427 123.7229 38.4525 -151.8775 -56.294 74.8669 -58.6513 44.0981 -150.6423 132.8068 101.704 -49.4786 -149.8462 1.7654 -177.772 -178.8463 1.6163 -0.2953 179.014 -179.6433 -0.334 -131.9278 -5.4153 156.7634 47.5718 174.0843 -23.7371 124.5608 -54.8576 132.7394 -47.5181 5.5289 -174.7287 -157.4701 22.2723 -46.5156 148.7304 -124.107 63.8918 48.7686 -115.9854 -28.8228 159.176 -141.9368 53.3092 140.4718 -31.5294 -1.9903 178.5801 178.2453 -1.1843 0.4282 -178.8812 179.8193 0.51 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00780 0.00014 0.00038 0.00055 0.00072 0.00105 0.00144 0.00298 0.00349 0.00370 0.00506 0.00585 0.00654 0.00747 0.01009 0.01218 0.01336 0.01542 0.01635 0.01754 0.01865 0.02057 0.02406 0.02528 0.02678 0.02852 0.02895 0.03007 0.03228 0.03826 0.03986 0.04039 0.04196 0.04400 0.04656 0.04733 0.04759 0.05107 0.05200 0.05281 0.06241 0.06964 0.07406 0.07521 0.07604 0.07898 0.08102 0.08187 0.08672 0.08851 0.09475 0.09650 0.10361 0.10399 0.10625 0.10722 0.10934 0.10976 0.11038 0.11490 0.11589 0.11734 0.11968 0.12501 0.13233 0.14062 0.14978 0.15406 0.16074 0.19180 0.20103 0.22598 0.23537 0.24597 0.25867 0.26474 0.27120 0.27761 0.27941 0.28118 0.28276 0.28481 0.28653 0.29268 0.29655 0.30199 0.31186 0.31218 0.32181 0.35502 0.36246 0.36319 0.36794 0.37087 0.40581 0.41435 0.44293 0.52337 0.55663 R28 R21 D45 D53 D54 1 0.81765 -0.20397 -0.18221 0.17154 0.16279 D48 D34 D57 A52 D58 Angle between quadratic step and forces= 61.74 degrees. 1 2 3 0.01175851 0.00008204 0.00000000 0.00007037 0.00001096 0.00001096 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 3.95552 3.51949 3.52160 3.51842 3.52796 3.56418 3.50222 3.80190 3.50303 3.50348 3.49942 3.78123 3.93907 3.52085 3.53332 3.51640 3.57973 3.50956 4.11000 5.05338 5.12577 2.67716 2.61645 2.04934 2.50554 2.04366 2.50989 5.44492 2.67754 2.04212 2.61496 2.04929 2.04488 3.49269 3.60314 3.62268 3.47865 1.49899 1.48487 1.45483 1.47636 1.57881 1.67509 1.55028 1.68242 1.57726 1.65342 1.63943 1.54309 1.64568 1.71145 1.64753 1.55474 1.49213 1.57447 1.47689 1.44260 1.63727 1.48294 1.63780 1.50480 1.49491 1.48531 1.47072 1.44716 1.57010 1.58896 1.68908 1.54165 1.65570 1.54571 1.66994 1.65204 2.58610 2.72870 2.42036 2.60566 2.03186 2.12229 2.02334 2.13751 1.84671 2.16632 2.27012 1.78785 1.74132 1.19165 2.50925 1.94637 1.80038 1.84710 2.27686 2.15921 2.12137 2.02269 2.13908 2.11690 2.08322 2.08299 2.62448 1.62335 1.34805 1.92562 1.26513 1.75018 1.79932 1.58508 1.48282 1.47961 1.68942 1.48325 1.46718 3.17408 2.95382 2.96123 3.13781 3.29321 3.26620 3.18399 2.94207 2.95603 3.37353 2.88847 3.27367 3.16794 3.11077 3.14200 3.28646 2.98483 3.13024 3.14185 3.12858 3.10984 2.87550 2.94161 3.39886 0.42365 2.00871 -2.68711 -1.13330 -1.99567 2.78691 1.11297 -0.53877 0.69318 -0.94400 -2.58175 2.18532 -2.23391 0.89933 2.40188 -0.58513 0.38897 -1.18764 1.98571 -2.73961 -1.73695 3.05155 -0.28777 1.36210 2.15937 0.67112 -2.65076 -0.98252 1.30667 -1.02366 0.76966 -2.62920 2.31792 1.77507 -0.86356 -2.61531 0.03081 -3.10271 -3.12146 0.02821 -0.00515 3.12438 -3.13537 -0.00583 -2.30257 -0.09451 2.73604 0.83028 3.03834 -0.41429 2.17400 -0.95745 2.31674 -0.82935 0.09650 -3.04959 -2.74837 0.38873 -0.81185 2.59584 -2.16608 1.11512 0.85117 -2.02433 -0.50305 2.77814 -2.47727 0.93042 2.45169 -0.55029 -0.03474 3.11681 3.11097 -0.02067 0.00747 -3.12207 3.13844 0.00890 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 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 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00009 -0.00012 0.00004 -0.00016 0.00055 -0.00005 0.00039 -0.00007 -0.00003 -0.00007 0.00026 -0.00033 -0.00007 -0.00010 -0.00010 0.00069 -0.00003 0.00150 -0.00545 -0.01618 -0.00028 -0.00001 -0.00002 0.00050 -0.00003 0.00043 -0.01109 -0.00031 -0.00004 -0.00001 -0.00002 0.00002 -0.00004 0.00050 -0.00086 0.00026 0.00008 0.00037 0.00015 -0.00026 0.00017 -0.00024 -0.00015 0.00042 0.00032 -0.00003 -0.00053 -0.00029 0.00003 0.00017 0.00002 0.00009 0.00006 -0.00011 -0.00013 -0.00015 -0.00003 -0.00011 0.00004 0.00005 0.00023 -0.00011 -0.00002 0.00023 0.00020 0.00014 0.00022 -0.00002 0.00002 -0.00026 0.00007 -0.00069 -0.00096 -0.00126 -0.00637 0.00301 0.00563 -0.00002 0.00020 -0.00018 0.00089 -0.00064 -0.00024 0.00356 0.00118 0.00168 -0.00187 -0.00356 0.00367 0.00103 0.00018 -0.00121 -0.00014 0.00022 -0.00009 -0.00003 0.00001 0.00001 -0.00134 0.00067 0.00580 -0.00813 0.00164 -0.00683 -0.01383 0.01316 0.00121 0.00144 -0.00088 -0.00107 -0.00023 -0.00016 0.00023 0.00012 0.00009 0.00006 0.00026 0.00045 0.00047 -0.00013 -0.00616 0.00231 -0.00233 0.00080 -0.00041 0.00000 0.00007 -0.00005 -0.00012 0.00007 0.00016 -0.00031 0.00345 0.01762 -0.00054 -0.00871 -0.00856 -0.00829 -0.00857 -0.00359 -0.00369 -0.00344 -0.00340 -0.00443 -0.00441 -0.00446 -0.00454 0.00511 0.00500 0.00509 0.00513 0.00268 0.00249 0.00280 0.00252 -0.00912 -0.00934 -0.00888 -0.00957 -0.00122 -0.00111 -0.00121 -0.00114 0.01980 0.00435 -0.00997 -0.00943 -0.01327 0.00793 0.00671 0.00301 0.00082 -0.00026 0.00101 -0.00007 -0.00003 -0.00035 -0.00024 -0.00055 -0.00901 -0.00229 -0.01168 -0.00784 -0.00113 -0.01051 0.00047 -0.00089 0.00959 0.01050 0.00228 0.00319 0.01190 0.01281 -0.00146 -0.00491 -0.00753 -0.00877 0.00447 0.00102 -0.00160 -0.00284 -0.00170 -0.00515 -0.00776 -0.00901 -0.00078 -0.00019 -0.00162 -0.00103 0.00000 0.00032 -0.00062 -0.00030 -0.00032 -0.00009 -0.00012 0.00004 -0.00016 0.00055 -0.00005 0.00038 -0.00007 -0.00003 -0.00007 0.00026 -0.00033 -0.00007 -0.00011 -0.00010 0.00069 -0.00003 0.00150 -0.00545 -0.01618 -0.00028 -0.00001 -0.00002 0.00050 -0.00003 0.00043 -0.01109 -0.00031 -0.00004 -0.00000 -0.00002 0.00002 -0.00004 0.00050 -0.00086 0.00026 0.00008 0.00037 0.00015 -0.00025 0.00017 -0.00024 -0.00015 0.00042 0.00032 -0.00003 -0.00054 -0.00028 0.00003 0.00017 0.00002 0.00009 0.00006 -0.00011 -0.00013 -0.00015 -0.00003 -0.00011 0.00004 0.00006 0.00024 -0.00013 -0.00001 0.00023 0.00021 0.00014 0.00022 -0.00004 0.00003 -0.00025 0.00007 -0.00069 -0.00096 -0.00125 -0.00640 0.00298 0.00564 -0.00002 0.00020 -0.00018 0.00090 -0.00062 -0.00027 0.00356 0.00118 0.00168 -0.00188 -0.00359 0.00367 0.00103 0.00018 -0.00121 -0.00014 0.00022 -0.00009 -0.00003 0.00001 0.00001 -0.00138 0.00067 0.00582 -0.00814 0.00167 -0.00681 -0.01386 0.01320 0.00117 0.00150 -0.00083 -0.00107 -0.00021 -0.00016 0.00023 0.00012 0.00009 0.00006 0.00026 0.00046 0.00047 -0.00014 -0.00615 0.00233 -0.00232 0.00079 -0.00041 0.00000 0.00007 -0.00005 -0.00012 0.00008 0.00016 -0.00031 0.00347 0.01762 -0.00054 -0.00871 -0.00856 -0.00829 -0.00857 -0.00359 -0.00369 -0.00344 -0.00341 -0.00444 -0.00442 -0.00446 -0.00455 0.00511 0.00500 0.00509 0.00513 0.00268 0.00248 0.00280 0.00252 -0.00911 -0.00933 -0.00887 -0.00957 -0.00122 -0.00109 -0.00120 -0.00114 0.01980 0.00436 -0.00996 -0.00942 -0.01327 0.00794 0.00671 0.00301 0.00082 -0.00025 0.00101 -0.00006 -0.00003 -0.00035 -0.00023 -0.00055 -0.00901 -0.00230 -0.01166 -0.00785 -0.00113 -0.01050 0.00048 -0.00088 0.00959 0.01050 0.00228 0.00319 0.01191 0.01281 -0.00147 -0.00494 -0.00751 -0.00875 0.00446 0.00099 -0.00158 -0.00282 -0.00171 -0.00518 -0.00775 -0.00899 -0.00078 -0.00020 -0.00162 -0.00103 0.00000 0.00032 -0.00062 -0.00030 3.95521 3.51940 3.52148 3.51846 3.52780 3.56473 3.50216 3.80229 3.50296 3.50345 3.49935 3.78149 3.93874 3.52078 3.53322 3.51630 3.58042 3.50953 4.11149 5.04793 5.10959 2.67688 2.61643 2.04933 2.50604 2.04363 2.51033 5.43383 2.67724 2.04208 2.61496 2.04927 2.04490 3.49265 3.60364 3.62182 3.47891 1.49907 1.48524 1.45498 1.47611 1.57898 1.67485 1.55013 1.68283 1.57759 1.65339 1.63889 1.54281 1.64571 1.71163 1.64756 1.55483 1.49219 1.57437 1.47676 1.44245 1.63724 1.48283 1.63784 1.50486 1.49515 1.48518 1.47071 1.44739 1.57031 1.58909 1.68929 1.54162 1.65574 1.54546 1.67001 1.65135 2.58515 2.72745 2.41397 2.60865 2.03750 2.12226 2.02354 2.13733 1.84761 2.16570 2.26985 1.79141 1.74249 1.19333 2.50738 1.94278 1.80405 1.84813 2.27704 2.15800 2.12123 2.02291 2.13900 2.11688 2.08324 2.08301 2.62309 1.62401 1.35387 1.91748 1.26679 1.74337 1.78546 1.59828 1.48399 1.48111 1.68859 1.48217 1.46697 3.17392 2.95405 2.96135 3.13790 3.29327 3.26646 3.18444 2.94254 2.95589 3.36738 2.89081 3.27135 3.16873 3.11035 3.14201 3.28653 2.98479 3.13012 3.14193 3.12874 3.10952 2.87896 2.95923 3.39832 0.41495 2.00014 -2.69541 -1.14186 -1.99926 2.78322 1.10953 -0.54217 0.68874 -0.94842 -2.58621 2.18076 -2.22880 0.90433 2.40697 -0.58000 0.39165 -1.18516 1.98850 -2.73709 -1.74605 3.04222 -0.29665 1.35254 2.15815 0.67003 -2.65196 -0.98365 1.32647 -1.01930 0.75970 -2.63862 2.30465 1.78301 -0.85685 -2.61230 0.03163 -3.10296 -3.12044 0.02815 -0.00518 3.12404 -3.13560 -0.00638 -2.31158 -0.09681 2.72437 0.82244 3.03721 -0.42479 2.17447 -0.95833 2.32633 -0.81885 0.09878 -3.04640 -2.73647 0.40154 -0.81332 2.59090 -2.17358 1.10637 0.85563 -2.02333 -0.50463 2.77532 -2.47898 0.92524 2.44395 -0.55929 -0.03552 3.11662 3.10935 -0.02170 0.00747 -3.12174 3.13782 0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.047417 0.011765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.243785e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1202 A 1036 A 1036 1787 1202 157 157 6098.9171877630 35 35 35 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0489430740 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 4.007222 0.000000 4.601688 1.853293 0.000000 5.467022 3.939410 5.761493 0.000000 4.000575 2.011881 3.855109 2.084465 0.000000 4.528886 1.853726 2.717539 3.837693 2.626368 0.000000 5.805100 1.853962 2.799155 4.076391 2.740853 2.707400 0.000000 3.992802 1.851812 2.718474 4.590090 2.603494 3.683552 2.706676 0.000000 2.093173 2.000940 2.705439 4.483622 2.649928 2.605602 3.847372 2.635193 0.000000 6.495323 3.777674 5.379249 1.863153 2.688393 3.391484 3.197584 4.809188 4.983630 0.000000 5.002748 4.040512 5.621775 1.869753 2.678698 3.187102 4.637013 5.198032 4.089644 2.638649 0.000000 6.190509 4.376600 6.177272 1.860797 2.651891 4.937420 4.093880 4.360883 5.238057 2.657030 3.714037 0.000000 4.599978 4.583215 6.361081 1.894311 2.638092 4.774831 5.271342 4.771865 4.381078 3.738704 2.622586 2.621853 0.000000 7.009690 5.762053 7.555955 1.857179 3.940761 5.409410 5.693712 6.412034 6.241696 2.781563 2.744822 2.756048 2.758354 0.000000 1.862432 3.969642 4.702060 5.454982 3.845171 5.143745 5.510955 3.109093 2.700120 6.528079 5.625861 5.592891 4.511867 7.067357 0.000000 1.863552 4.420305 4.236030 6.930401 5.157724 5.097112 6.217276 4.285990 2.680418 7.643512 6.458724 7.530396 6.313326 8.605391 2.645200 0.000000 1.861870 5.846991 6.405845 6.754274 5.591087 6.313263 7.612030 5.620799 3.954183 8.040326 6.266016 7.432933 5.475580 8.062561 2.767168 2.777113 0.000000 1.866915 4.530180 4.930562 5.841037 4.657037 4.289068 6.323255 5.188683 2.638641 6.681266 4.776030 7.018283 5.231238 7.221406 3.712481 2.646353 2.743294 0.000000 1.886082 4.115974 5.343672 4.038936 3.192181 4.371503 5.655328 4.288377 2.682191 5.414372 3.627807 4.932184 2.879435 5.352099 2.623326 3.734397 2.739620 2.616791 0.000000 5.181491 6.738770 7.630891 5.944315 6.061278 5.640633 8.059495 7.853989 5.514024 6.839376 4.260311 7.655058 5.482643 6.407056 6.761347 6.441154 5.499366 3.805000 4.355541 0.000000 4.487778 5.891921 7.048351 4.678478 4.913092 5.008097 7.158259 6.865609 4.770250 5.791733 3.160523 6.327468 4.076480 5.181235 5.826922 6.017696 4.949460 3.551470 3.265620 1.416691 0.000000 3.932774 6.174322 7.320258 5.114560 5.146687 5.648945 7.596921 6.823266 4.774982 6.485589 3.945108 6.523453 4.032678 5.713172 5.213688 5.562912 3.966647 3.293902 2.712440 2.188235 1.325873 0.000000 3.994829 6.971834 7.942093 6.294406 6.108376 6.601061 8.537285 7.436218 5.322440 7.707998 5.223500 7.561760 5.029089 6.948074 5.335206 5.456992 3.433502 3.384781 3.216220 2.844272 2.522499 1.328178 0.000000 4.782499 7.663600 8.431266 7.232413 7.025831 7.037974 9.257051 8.338216 5.980283 8.458067 5.891104 8.661033 6.193979 7.845556 6.363422 5.947056 4.255259 3.659722 4.322055 2.412881 2.845644 2.190531 1.416894 0.000000 5.303640 7.553521 8.283111 7.078639 6.997651 6.611947 9.037352 8.514338 6.057880 8.077815 5.494116 8.691869 6.371307 7.610690 6.986211 6.404926 5.203432 3.854052 4.778078 1.384564 2.445304 2.505485 2.444171 1.383778 0.000000 5.923110 6.933489 7.763860 6.129770 6.356263 5.592799 8.105878 8.243236 5.932320 6.765621 4.318376 7.931578 5.984319 6.493316 7.501857 7.074316 6.437615 4.449430 5.130303 1.084466 2.127590 3.184098 3.928377 3.407479 2.169168 0.000000 4.787130 5.420495 6.728574 3.786047 4.291708 4.445482 6.474655 6.500498 4.651734 4.808965 2.174916 5.531730 3.510107 4.217289 5.926700 6.344244 5.544118 4.036387 3.396337 2.212557 1.081460 2.184827 3.487493 3.926246 3.443561 2.498940 0.000000 3.972471 7.316491 8.281951 6.712969 6.426520 7.199683 8.915776 7.518125 5.602158 8.242592 5.889171 7.768066 5.232719 7.408266 5.075385 5.407905 2.973656 3.789355 3.324299 3.924378 3.489477 2.189612 1.080642 2.207960 3.439342 5.008165 4.361109 0.000000 5.288405 8.483235 9.129621 8.245641 7.939288 7.940667 10.143618 9.056371 6.694362 9.495214 6.951361 9.608303 7.119530 8.882374 6.849967 6.252631 4.437884 4.227128 5.079263 3.408144 3.929705 3.186212 2.127326 1.084439 2.169353 4.325593 5.009914 2.491494 0.000000 6.122587 8.313723 8.887426 8.020511 7.909366 7.259464 9.793118 9.358606 6.825472 8.896238 6.354402 9.678702 7.415003 8.527396 7.876334 7.019080 5.988695 4.524418 5.779084 2.134743 3.418034 3.587588 3.417076 2.133898 1.082104 2.497485 4.335516 4.330477 2.497931 0.000000 4.900263 6.642289 8.195912 4.410242 4.977519 6.661097 7.715501 6.741171 5.693072 6.224273 4.300232 5.196328 2.674136 4.621474 5.189968 6.754856 4.844257 5.306966 3.142286 4.839803 3.586451 2.881330 3.436260 4.734409 5.294369 5.650443 3.645292 3.389363 5.486197 6.358602 0.000000 6.300210 8.456479 9.953106 6.118000 6.822102 8.384535 9.557994 8.533269 7.372367 7.911636 5.887737 6.871977 4.454824 5.977402 6.679036 8.091249 5.782183 6.541064 4.728832 5.474497 4.523875 3.690322 3.809589 4.926231 5.637726 6.325711 4.812344 3.585837 5.455665 6.596189 1.848251 0.000000 6.385981 7.269262 8.962634 4.108210 5.416248 6.996810 8.000412 7.628701 6.716239 5.790536 4.038492 5.031792 2.921270 3.545129 6.712248 8.242275 6.606554 6.536395 4.514355 5.142697 3.923471 3.798252 4.679620 5.715197 5.901795 5.676745 3.607730 4.925987 6.583459 6.893516 1.906702 2.536194 0.000000 4.295177 6.941364 8.273359 5.646950 5.582325 7.309300 8.246003 6.656462 5.666862 7.433385 5.628442 6.128036 3.793172 6.244404 4.356865 5.989673 3.665102 5.099550 3.066059 5.669895 4.598033 3.483521 3.380982 4.781551 5.737150 6.644301 4.940154 2.767189 5.242713 6.765690 1.917041 2.538860 3.786462 0.000000 5.778510 7.025548 8.693580 4.514360 5.202193 7.399782 7.824631 6.748965 6.414376 6.363782 5.121608 4.622393 2.752614 4.587925 5.459234 7.562389 5.794275 6.623103 4.116160 6.608457 5.283361 4.664697 5.167965 6.520599 7.120352 7.356356 5.128800 4.925730 7.212532 8.190195 1.840825 2.758618 2.531867 2.516681 0.000000 C6H5F20Sb3Te C1 1 C1 1 C1 1 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 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22;32,33,34,35,31;3;6;7;8;10;11;12;13;14;15;16;17;18;19;5;9;2;1;4/E:(2,3)(4,5);(1,2,3,4);;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;;;;;;;/rA:35Sb6Sb6FSb6F2FFFF2FFFFFFFFFFC3C3C2C3C3C3HHHHHTeFFFF/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;;s31;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0930687 0.0699859 0.0498705 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. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 68635 NPrTT= 223481 LenC2= 50808 LenP2D= 106274. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 1036 RedAO= T EigKep= 1.12D-05 NBF= 1036 NBsUse= 1036 1.00D-06 EigRej= -1.00D+00 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1155 1155 1155 1155 1155 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -3216.50304334365 -3216.50304334 1 2.602353101248e+03 -1.960299345061e+04 7.685269061326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40262356273 LenY= 40260910267 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 10746 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. 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= 610000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.38D-13 1.00D-09 XBig12= 2.03D+02 5.36D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.38D-13 1.00D-09 XBig12= 3.01D+01 6.30D-01. 105 vectors produced by pass 2 Test12= 1.38D-13 1.00D-09 XBig12= 4.58D-01 6.02D-02. 105 vectors produced by pass 3 Test12= 1.38D-13 1.00D-09 XBig12= 9.17D-03 9.20D-03. 105 vectors produced by pass 4 Test12= 1.38D-13 1.00D-09 XBig12= 8.33D-05 9.32D-04. 105 vectors produced by pass 5 Test12= 1.38D-13 1.00D-09 XBig12= 3.12D-07 3.98D-05. 92 vectors produced by pass 6 Test12= 1.38D-13 1.00D-09 XBig12= 8.03D-10 1.96D-06. 13 vectors produced by pass 7 Test12= 1.38D-13 1.00D-09 XBig12= 1.88D-12 1.06D-07. 3 vectors produced by pass 8 Test12= 1.38D-13 1.00D-09 XBig12= 6.49D-15 5.23D-09. 3 vectors produced by pass 9 Test12= 1.38D-13 1.00D-09 XBig12= 1.15D-15 3.46D-09. 2 vectors produced by pass 10 Test12= 1.38D-13 1.00D-09 XBig12= 1.55D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.45D-15 Solved reduced A of dimension 743 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.640 20.346 290.252 -8.337 32.826 298.904 256.573 31.810 318.320 -10.667 23.174 337.766 (Enter /home/kwy/g16/l716.exe) PT163396.100S 2021-11-25T08:10:44.000 -24.84344 -24.84079 -24.81462 -24.81011 -24.80040 -24.79842 -24.79797 -24.79559 -24.79514 -24.79179 -24.79041 -24.78770 -24.78611 -24.78585 -24.78551 -24.78368 -24.78349 -24.78278 -24.77489 -24.77232 -10.39584 -10.32072 -10.31764 -10.30806 -10.30779 -10.28385 -6.49268 -5.91831 -5.90510 -5.90071 -4.61702 -4.61368 -4.61062 -4.14018 -4.13890 -4.13544 -4.12793 -4.12402 -4.12394 -4.12306 -4.11929 -4.11861 -1.79840 -1.79620 -1.79256 -1.78872 -1.78760 -1.50090 -1.49975 -1.48784 -1.48660 -1.48351 -1.48240 -1.47843 -1.47630 -1.47449 -1.46502 -1.46424 -1.46080 -1.46060 -1.46017 -1.45616 -1.30144 -1.28401 -1.28183 -1.26017 -1.25443 -1.25093 -1.24547 -1.24006 -1.23540 -1.23039 -1.22951 -1.22553 -1.21728 -1.21409 -1.20511 -1.20285 -1.20155 -1.19923 -1.18971 -1.18435 -0.98772 -0.86728 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0.126528 0.291341 47 0.133628e+01 0.125897 0.289888 48 0.131599e+01 0.119251 0.274586 49 0.131060e+01 0.117469 0.270483 50 0.127804e+01 0.106545 0.245328 51 0.126750e+01 0.102948 0.237046 52 0.116135e+01 0.064964 0.149586 53 0.115618e+01 0.063027 0.145125 54 0.113485e+01 0.054938 0.126500 55 0.111716e+01 0.048116 0.110790 56 0.109267e+01 0.038489 0.088625 57 0.108211e+01 0.034272 0.078915 58 0.107466e+01 0.031272 0.072007 59 0.107215e+01 0.030255 0.069665 60 0.106764e+01 0.028423 0.065447 61 0.106466e+01 0.027213 0.062659 62 0.106205e+01 0.026146 0.060203 63 0.105439e+01 0.023000 0.052960 0.100000e+01 0.000000 0.000000 0.115022e+10 9.060782 20.863222 0.481547e+08 7.682639 17.689930 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.9402 7.3766 12.2066 18.6007 -240.7704 -261.0091 -220.9004 28.5405 32.1863 20.5627 0.1229 -20.1158 19.9929 28.5405 32.1863 20.5627 7.7467 15.8943 74.6649 54.0278 97.1681 62.5025 55.5637 34.8573 25.9971 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