Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 24-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 135 135 924 (5D, 7F) def2TZVP 90 90 C1[X(C7H5F17Sb2Te)] C1[X(C7H5F17Sb2Te)] RPBE1PBE def2TZVP FTS #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(CalcFC,TS,noeigen,maxstep=8,notrust,GDIIS) freq 778.1677543999998 0 1 AuxInfo=1/1/N:6,1,5,2,4,3;29,30,31,32,13,14,15,12;17;19;20;21;22;24;25;26;27;28;18;16;23/E:(2,3)(4,5);(2,3,4)(5,6,7);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;/rA:32C3C3C2C3C3C3HHHHHTeFFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/TZ_solv/Sb2F11_CF3_Ph.log chk=Sb2F11_CF3_Ph.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 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 121 19 19 19 19 19 19 121 19 19 19 19 19 12 19 19 19 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 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 5 1 1 1 1 1 1 5 1 1 1 1 1 0 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 (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 1 1 1 2 2 3 3 3 4 4 5 5 6 9 12 12 12 12 12 16 16 16 16 16 16 18 23 23 23 23 23 29 29 29 2 6 7 3 8 4 12 22 5 9 6 10 11 15 13 14 15 24 29 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 1.3986 1.3872 1.0835 1.3517 1.0812 1.354 2.605 2.0074 1.3974 1.081 1.3871 1.0835 1.0826 2.6695 1.8606 1.9218 1.9359 2.6102 2.2345 1.8548 2.0304 1.8518 1.863 1.8602 1.962 2.075 1.9193 1.8535 1.8532 1.8547 1.8758 1.3114 1.314 1.3198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 4 3 3 3 3 13 13 13 14 14 15 15 24 9 17 17 17 17 18 18 18 19 19 20 20 21 16 3 18 18 18 18 24 24 24 25 25 26 26 27 12 12 12 12 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 12 12 12 12 12 12 12 12 12 12 12 12 15 16 16 16 16 16 16 16 16 16 16 16 16 18 22 23 23 23 23 23 23 23 23 23 23 23 23 24 29 29 29 29 29 29 6 7 7 3 8 8 4 12 22 12 22 22 5 9 9 6 10 10 5 11 11 15 13 14 15 24 14 15 29 24 29 24 29 29 12 18 19 21 22 19 20 22 20 21 21 22 22 23 16 24 25 27 28 25 26 28 26 27 27 28 28 23 30 31 32 31 32 32 121.1197 117.7286 121.1487 111.2608 124.0375 124.6834 133.8455 109.7435 110.8767 106.3926 105.0138 75.8037 111.5794 124.3937 123.9926 120.8 117.9801 121.2118 121.0923 119.4451 119.4574 111.5173 89.2155 95.9325 92.3654 100.8309 84.9015 84.7145 95.9149 86.4353 87.446 102.3371 85.2302 74.4971 91.5223 85.2563 93.5096 94.6224 86.18 88.4907 85.9025 83.0086 92.8423 98.1549 93.395 86.2044 90.3437 147.04 132.4732 84.5103 84.259 85.8351 84.0703 88.3123 92.6086 85.6281 96.4182 92.9793 97.0133 94.9887 91.1277 133.5968 110.0837 109.0846 107.3108 110.3264 110.0317 109.9484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 13 14 17 18 19 18 24 25 3 13 14 17 18 19 18 24 25 12 12 12 16 16 16 23 23 23 12 12 12 16 16 16 23 23 23 29 24 15 20 21 22 26 27 28 29 24 15 20 21 22 26 27 28 13 3 3 18 17 17 24 18 18 13 3 3 18 17 17 24 18 18 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 185.1304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 190.0464 188.2978 171.1588 179.8787 179.6896 177.1189 170.3454 168.3293 182.9189 187.7166 169.4685 173.3928 186.6752 188.5205 179.2567 182.2721 184.9926 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 1 8 8 8 2 2 12 12 22 22 2 2 2 2 4 4 4 4 22 22 22 22 2 4 12 2 2 2 4 4 4 22 22 22 3 3 9 9 3 5 4 4 10 10 4 3 13 24 29 3 14 15 29 13 13 13 14 14 14 15 15 15 24 24 24 17 19 20 22 17 18 20 21 16 16 16 16 18 25 26 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 29 29 29 29 29 29 29 29 29 5 5 5 5 9 9 6 6 6 6 15 15 15 15 15 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 3 8 3 8 5 11 5 11 4 12 22 4 12 22 5 9 5 9 5 9 13 14 15 24 13 14 15 24 13 14 15 24 16 16 16 30 31 32 30 31 32 30 31 32 6 10 6 10 15 15 1 11 1 11 12 9 9 9 9 23 23 23 23 30 31 32 30 31 32 30 31 32 30 31 32 23 23 23 23 3 3 3 3 24 25 27 28 12 12 12 12 2.7502 -178.7442 -177.872 0.6336 -0.3058 178.8613 -179.6623 -0.4952 -6.808 132.6986 -145.4641 174.6979 -45.7955 36.0418 6.9485 -175.1104 -133.4766 44.4645 147.2295 -34.8295 -94.4229 -9.6312 -179.0998 77.8605 56.3568 141.1484 -28.3201 -131.3599 158.1346 -117.0738 73.4577 -29.5821 55.6598 -94.7856 161.7084 16.4053 136.0524 -105.1633 168.9058 -71.4471 47.3372 -90.0191 29.628 148.4124 -3.0016 178.0202 179.0476 0.0694 -36.7514 140.9392 0.4436 -178.7234 179.3885 0.2215 6.8781 9.2584 -79.7341 110.8861 -176.14 -51.1261 44.2398 -145.994 132.575 110.7519 -128.0587 -8.9823 26.1488 147.3381 -93.5854 -165.0782 -43.8888 75.1876 -60.8581 60.3312 179.4076 113.0565 -153.2951 -60.3363 26.3342 151.3445 -122.9748 -36.6449 56.7347 -56.7945 -145.6442 120.9334 29.3632 91.7332 176.1262 -87.5235 7.2847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1071 A 924 A 1580 1071 4820.4094561582 32 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= 55278 NPrTT= 179732 LenC2= 43239 LenP2D= 92184. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 924 RedAO= T EigKep= 9.23D-06 NBF= 924 NBsUse= 924 1.00D-06 EigRej= -1.00D+00 NBFU= 924 Berny optimization. saddle point Step number 27 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02513 0.00011 0.00040 0.00092 0.00186 0.00294 0.00335 0.00418 0.00587 0.00756 0.00979 0.01112 0.01225 0.01414 0.01555 0.01787 0.01836 0.01913 0.02193 0.02552 0.02662 0.02735 0.02777 0.03188 0.03558 0.03830 0.04011 0.04074 0.04385 0.04468 0.04682 0.04797 0.05244 0.05393 0.05809 0.06387 0.07120 0.07365 0.07632 0.07814 0.08116 0.08302 0.08511 0.09025 0.09317 0.09844 0.09966 0.10520 0.10661 0.10780 0.11095 0.11684 0.11745 0.11838 0.12307 0.12766 0.13968 0.14709 0.15232 0.17149 0.17373 0.17799 0.18884 0.19147 0.21118 0.22362 0.26700 0.27505 0.27685 0.27903 0.28748 0.28932 0.29056 0.29297 0.31624 0.31920 0.32352 0.35006 0.36316 0.36445 0.36702 0.37077 0.37744 0.38953 0.39042 0.41875 0.45520 0.48758 0.52882 0.57737 R7 R8 R14 D50 D11 1 -0.61887 0.43720 -0.23828 0.15125 0.15001 D19 D14 D58 R25 R18 1 2 0.00102468 0.00000050 0.00000111 0.00000107 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.67438 2.61772 2.04889 2.50812 2.04120 2.51067 5.58809 4.67081 2.67350 2.04205 2.61722 2.04888 2.04476 4.83382 3.52135 3.64934 3.68164 5.10258 4.20093 3.52291 3.89025 3.52247 3.52844 3.51826 3.58971 3.85983 3.59554 3.51770 3.51501 3.51893 3.54451 2.48427 2.49229 2.49889 2.12187 2.02744 2.13386 1.85173 2.17148 2.25987 2.49874 1.94141 1.88594 1.76936 1.74317 1.17311 1.85513 2.25596 2.17195 2.11840 2.02934 2.13536 2.11718 2.08271 2.08325 2.05026 1.65472 1.87121 1.49979 1.76716 1.47255 1.46745 1.66626 1.39675 1.50987 1.88897 1.43915 1.25184 1.71390 1.48431 1.58814 1.65593 1.54503 1.49280 1.49018 1.47875 1.58513 1.67766 1.65140 1.53658 1.63397 2.55397 2.27246 1.48458 1.48438 1.50041 1.49176 1.55314 1.62777 1.51331 1.65981 1.60319 1.67033 1.64537 1.58773 2.27882 1.94161 1.91055 1.87122 1.91668 1.91226 1.91087 3.32099 3.42188 3.37100 2.97449 3.14024 3.13317 3.11235 2.98499 2.97614 3.36497 3.34219 2.95453 3.09661 3.17055 3.31157 3.13865 3.17001 3.20292 0.03554 -3.12076 -3.11133 0.01556 -0.00818 3.12318 3.13902 -0.01281 -0.10306 2.52664 -2.50130 3.05424 -0.59924 0.65601 0.10499 -3.05508 -2.55215 0.57096 2.53490 -0.62517 -1.75497 -0.26124 3.06741 1.18603 1.08243 2.57615 -0.37837 -2.25976 2.75866 -2.03080 1.29786 -0.58353 0.95214 -1.76502 2.80282 0.07850 2.14495 -2.12356 2.97671 -1.24003 0.77465 -1.61998 0.44647 2.46115 -0.03918 3.11591 3.11976 -0.00834 -0.49696 2.62312 0.01029 -3.12107 3.13755 0.00620 0.03343 0.14262 -1.52017 1.89696 3.08159 -0.86466 0.98095 -2.42482 2.54470 1.81661 -2.34514 -0.27384 0.35057 2.47201 -1.73988 -3.01327 -0.89183 1.17947 -1.05694 1.06450 3.13580 1.80479 -2.88336 -1.29182 0.25196 2.83161 -1.96527 -0.47231 1.17712 -0.84391 -2.40441 2.26927 0.67586 1.69574 -3.10187 -1.44291 0.19942 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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0.00030 0.00031 0.00031 0.00031 -0.00009 -0.00009 -0.00009 -0.00008 0.00003 -0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00112 0.00121 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00094 -0.00001 -0.00001 0.00004 0.00034 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00006 0.00012 0.00005 0.00011 0.00003 -0.00032 -0.00036 -0.00007 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00019 0.00066 0.00051 -0.00041 -0.00022 -0.00004 -0.00002 -0.00000 -0.00056 0.00011 0.00055 -0.00008 -0.00016 0.00048 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00000 0.00003 -0.00000 0.00004 -0.00007 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00021 0.00005 -0.00009 0.00004 0.00001 -0.00001 -0.00000 0.00066 0.00044 0.00010 -0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00057 0.00038 0.00009 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00004 -0.00002 0.00004 -0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00007 0.00075 0.00040 0.00001 0.00069 0.00034 -0.00008 -0.00005 -0.00072 -0.00069 -0.00031 -0.00028 -0.00000 0.00019 0.00011 -0.00038 0.00043 0.00062 0.00054 0.00005 0.00001 0.00020 0.00011 -0.00037 0.00040 0.00046 0.00034 -0.00047 -0.00069 -0.00091 0.00017 -0.00005 -0.00028 -0.00020 -0.00042 -0.00065 0.00003 0.00003 0.00000 -0.00000 0.00050 0.00054 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00022 -0.00093 -0.00059 -0.00094 0.00028 0.00075 0.00069 0.00108 -0.00060 -0.00061 -0.00064 -0.00058 -0.00059 -0.00062 -0.00063 -0.00064 -0.00067 0.00004 0.00003 0.00000 -0.00120 -0.00121 -0.00122 -0.00119 0.00057 0.00059 0.00056 0.00057 0.00110 0.00109 0.00111 0.00113 0.00002 0.00003 0.00001 0.00001 2.67441 2.61772 2.04889 2.50809 2.04120 2.51064 5.58921 4.67202 2.67352 2.04205 2.61722 2.04888 2.04476 4.83289 3.52135 3.64933 3.68168 5.10292 4.20086 3.52292 3.89024 3.52248 3.52844 3.51826 3.58966 3.85985 3.59549 3.51771 3.51502 3.51893 3.54451 2.48427 2.49231 2.49889 2.12188 2.02743 2.13387 1.85166 2.17149 2.25992 2.49887 1.94146 1.88605 1.76939 1.74285 1.17275 1.85506 2.25600 2.17197 2.11841 2.02932 2.13537 2.11718 2.08271 2.08325 2.05044 1.65539 1.87173 1.49937 1.76694 1.47251 1.46743 1.66626 1.39620 1.50998 1.88952 1.43908 1.25169 1.71437 1.48433 1.58812 1.65593 1.54503 1.49279 1.49016 1.47878 1.58513 1.67765 1.65140 1.53660 1.63396 2.55401 2.27239 1.48456 1.48439 1.50039 1.49177 1.55315 1.62781 1.51333 1.65979 1.60317 1.67033 1.64538 1.58771 2.27903 1.94166 1.91046 1.87126 1.91670 1.91225 1.91087 3.32165 3.42233 3.37110 2.97449 3.14026 3.13315 3.11237 2.98496 2.97616 3.36555 3.34256 2.95462 3.09663 3.17052 3.31155 3.13866 3.17000 3.20288 0.03552 -3.12072 -3.11135 0.01559 -0.00819 3.12317 3.13901 -0.01282 -0.10299 2.52739 -2.50090 3.05426 -0.59855 0.65635 0.10491 -3.05513 -2.55287 0.57028 2.53459 -0.62545 -1.75497 -0.26105 3.06752 1.18565 1.08286 2.57678 -0.37784 -2.25971 2.75867 -2.03060 1.29797 -0.58390 0.95254 -1.76456 2.80316 0.07803 2.14426 -2.12447 2.97688 -1.24008 0.77437 -1.62018 0.44605 2.46051 -0.03915 3.11593 3.11976 -0.00834 -0.49646 2.62366 0.01029 -3.12106 3.13756 0.00621 0.03347 0.14241 -1.52110 1.89637 3.08065 -0.86438 0.98170 -2.42413 2.54578 1.81601 -2.34575 -0.27448 0.35000 2.47142 -1.74049 -3.01389 -0.89247 1.17880 -1.05689 1.06453 3.13580 1.80359 -2.88457 -1.29304 0.25077 2.83219 -1.96468 -0.47175 1.17769 -0.84281 -2.40332 2.27038 0.67699 1.69576 -3.10184 -1.44290 0.19943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004429 0.001025 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.498574e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 3 4 4 5 5 6 9 12 12 12 12 12 16 16 16 16 16 16 18 23 23 23 23 23 29 29 29 2 6 7 3 8 4 12 22 5 9 6 10 11 15 13 14 15 24 29 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 1.4152 1.3852 1.0842 1.3272 1.0802 1.3286 2.9571 2.4717 1.4148 1.0806 1.385 1.0842 1.082 2.5579 1.8634 1.9311 1.9482 2.7002 2.223 1.8642 2.0586 1.864 1.8672 1.8618 1.8996 2.0425 1.9027 1.8615 1.8601 1.8621 1.8757 1.3146 1.3189 1.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 4 3 3 3 3 13 13 13 14 14 15 15 24 9 17 17 17 17 18 18 18 19 19 20 20 21 16 3 18 18 18 18 24 24 24 25 25 26 26 27 12 12 12 12 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 12 12 12 12 12 12 12 12 12 12 12 12 15 16 16 16 16 16 16 16 16 16 16 16 16 18 22 23 23 23 23 23 23 23 23 23 23 23 23 24 29 29 29 29 29 29 6 7 7 3 8 8 4 12 22 12 22 22 5 9 9 6 10 10 5 11 11 15 13 14 15 24 14 15 29 24 29 24 29 29 12 18 19 21 22 19 20 22 20 21 21 22 22 23 16 24 25 27 28 25 26 28 26 27 27 28 28 23 30 31 32 31 32 32 121.5743 116.164 122.261 106.0962 124.4167 129.4807 143.1674 111.2344 108.0564 101.377 99.8762 67.2144 106.2909 129.2569 124.4434 121.3754 116.2727 122.3471 121.3055 119.3303 119.3616 117.471 94.8086 107.2125 85.9316 101.2509 84.3707 84.0787 95.4699 80.028 86.5093 108.2301 82.4574 71.7253 98.199 85.0448 90.9937 94.8778 88.5238 85.5314 85.381 84.7264 90.8214 96.1231 94.6181 88.0394 93.6194 146.3318 130.2026 85.0602 85.0489 85.9671 85.4714 88.9886 93.2643 86.706 95.1002 91.8562 95.703 94.273 90.9703 130.5668 111.2461 109.4663 107.2131 109.8179 109.5642 109.4846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 13 14 17 18 19 18 24 25 3 13 14 17 18 19 18 24 12 12 12 16 16 16 23 23 23 12 12 12 16 16 16 23 23 29 24 15 20 21 22 26 27 28 29 24 15 20 21 22 26 27 13 3 3 18 17 17 24 18 18 13 3 3 18 17 17 24 18 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 190.2785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 196.0595 193.1441 170.4258 179.9225 179.5176 178.3244 171.0272 170.5203 192.7988 191.4933 169.282 177.4228 181.6591 189.7392 179.8313 181.6281 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 7 7 2 2 7 7 1 1 1 8 8 8 2 2 12 12 22 22 2 2 2 2 4 4 4 4 22 22 22 22 2 4 12 2 2 2 4 4 4 22 22 22 3 3 9 9 3 5 4 4 10 10 4 3 13 24 29 3 14 15 29 13 13 13 14 14 14 15 15 15 24 24 24 17 19 20 22 17 18 20 21 16 16 16 16 18 25 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 29 29 29 29 29 29 29 29 29 5 5 5 5 9 9 6 6 6 6 15 15 15 15 15 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 3 8 3 8 5 11 5 11 4 12 22 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-82.6726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3(BJ) -0.0449118758 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 0 778.1677543999998 AuxInfo=1/1/N:6,1,5,2,4,3;29,30,31,32,13,14,15,12;17;19;20;21;22;24;25;26;27;28;18;16;23/E:(2,3)(4,5);(2,3,4)(5,6,7);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;/rA:32C3C3C2C3C3C3HHHHHTeFFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398618 0.000000 2.270321 1.351722 0.000000 2.819057 2.489223 1.354022 0.000000 2.415708 2.826356 2.275516 1.397418 0.000000 1.387152 2.426048 2.607350 2.421152 1.387126 0.000000 1.083538 2.130826 3.263069 3.902556 3.401556 2.157119 0.000000 2.194961 1.081169 2.158545 3.451299 3.906537 3.426737 2.508755 0.000000 3.898984 3.448888 2.157674 1.081000 2.193276 3.422525 4.982304 4.312360 0.000000 3.401910 3.909776 3.269098 2.132467 1.083482 2.157705 4.304247 4.989765 2.510853 0.000000 2.138395 3.400123 3.689949 3.396379 2.138503 1.082614 2.479886 4.320878 4.318474 2.481048 0.000000 4.421107 3.315420 2.604970 3.257318 4.379420 4.853816 5.216469 3.444899 3.338895 5.154313 5.873391 0.000000 4.434355 3.829201 3.180385 3.352899 4.042635 4.527497 5.212458 4.260018 3.487100 4.612584 5.363644 1.860563 0.000000 4.332727 3.332599 3.393221 4.399701 5.174964 5.145472 4.773429 3.044370 4.847551 6.088518 6.053412 1.921780 2.553316 0.000000 5.431168 4.488864 3.309038 3.226677 4.477903 5.425040 6.408263 4.904455 2.669466 4.923490 6.410110 1.935873 2.558458 3.831323 0.000000 5.047457 4.021682 3.632981 4.205403 5.193616 5.544588 5.710687 3.985482 4.301877 5.936798 6.485230 4.760973 6.238432 5.679854 4.966684 0.000000 6.413096 5.312304 4.541823 4.829537 6.033475 6.715136 7.218561 5.362047 4.500859 6.607096 7.699771 4.937959 6.482112 6.260711 4.554291 1.854795 0.000000 5.788962 4.506942 4.350815 5.298327 6.408219 6.607766 6.303759 4.023884 5.441823 7.291532 7.612331 4.524504 6.291353 5.046303 5.177068 2.030424 2.634389 0.000000 6.491858 5.583224 5.402831 5.958748 6.810929 7.040244 6.985458 5.395802 6.053393 7.503999 7.878767 6.526996 8.068615 7.288794 6.729479 1.851778 2.699973 2.711760 0.000000 3.961859 3.106450 3.381445 4.264107 4.899827 4.767155 4.346070 2.861134 4.793893 5.802515 5.606870 5.004918 6.292714 5.349862 5.768264 1.862962 3.700538 2.655690 2.691067 0.000000 4.875786 4.268439 3.702893 3.711291 4.415249 4.936168 5.636238 4.648113 3.731901 4.909962 5.730000 5.471826 6.546950 6.600489 5.288601 1.860218 2.730712 3.884097 2.804773 2.709518 0.000000 3.983919 2.791224 2.007441 2.696566 3.922720 4.424762 4.833016 2.967592 2.808796 4.741307 5.481209 2.872414 4.280776 4.021132 3.192555 1.962037 2.608631 2.646204 3.803315 2.614631 2.711787 0.000000 6.129870 4.778129 4.855802 6.028044 7.120079 7.157359 6.496407 4.007684 6.277922 8.097217 8.166872 4.172024 5.930486 4.042146 5.363367 3.936823 4.406400 2.075036 4.721604 3.986063 5.696563 3.688632 0.000000 5.795169 4.408691 4.019241 4.975386 6.225110 6.560507 6.415496 3.987299 5.005136 7.096488 7.628112 2.610180 4.444349 3.143646 3.566499 3.934855 3.913012 2.688383 5.251782 4.449384 5.401607 2.908333 1.919277 0.000000 7.771721 6.391412 6.212304 7.203808 8.433835 8.672834 8.233951 5.741381 7.213696 9.321634 9.717165 5.236781 7.070767 5.476586 5.956054 4.571290 4.367176 2.640439 4.979855 5.196523 6.379448 4.657888 1.853544 2.628631 0.000000 6.918956 5.642332 5.859476 7.079373 8.100402 8.027337 7.153918 4.782213 7.380207 9.099023 8.994686 4.600561 6.117763 3.850811 6.066490 5.723845 6.126951 3.926932 6.560859 5.567486 7.407981 5.129494 1.853216 2.727966 2.763693 0.000000 6.809893 5.610833 5.993118 7.219236 8.149850 7.968559 6.949095 4.694818 7.599893 9.164074 8.885288 5.847564 7.525950 5.469677 7.083964 4.474517 5.286878 2.680797 4.610401 4.096585 6.251998 4.870105 1.854704 3.759859 2.689407 2.777353 0.000000 4.403777 3.134021 3.589854 4.909843 5.768054 5.558353 4.664343 2.218660 5.443883 6.817090 6.508319 3.584240 5.058182 3.086732 5.118456 3.736334 4.809772 2.649552 4.847563 3.059286 5.167718 3.123147 1.875785 2.579402 3.706485 2.749102 2.663725 0.000000 6.579543 5.462873 4.833121 5.378186 6.510911 7.031236 7.283554 5.379327 5.220448 7.174027 8.013902 2.234525 3.051502 2.881602 2.832191 6.319215 6.025195 5.561245 7.909066 6.811692 7.286897 4.663627 4.663661 2.947579 5.175089 4.470135 6.485694 4.805330 0.000000 6.941761 5.786137 5.433917 6.210992 7.288665 7.604128 7.490976 5.467813 6.214940 8.057892 8.574287 2.953860 3.851202 2.777330 4.024961 6.732908 6.604635 5.627628 8.190489 7.021182 7.925347 5.232817 4.277911 2.962255 4.831505 3.599155 5.986814 4.546369 1.311372 0.000000 7.336643 6.143953 5.349466 5.781202 7.044302 7.721943 8.117309 6.079419 5.419391 7.642637 8.744789 2.939356 3.994570 3.986345 2.841952 6.174616 5.509766 5.404058 7.647385 7.002156 7.176730 4.729266 4.744636 2.939964 4.799380 4.794558 6.588054 5.281989 1.314019 2.154876 0.000000 7.030784 6.095298 5.423824 5.757087 6.747508 7.317039 7.743253 6.154910 5.552847 7.282272 8.215780 2.913758 2.890093 3.469267 3.185731 7.380741 7.069582 6.802398 9.050192 7.834103 8.146051 5.599217 5.945110 4.239715 6.488055 5.637052 7.747536 5.907002 1.319789 2.155744 2.156811 0.000000 C7H5F17Sb2Te 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 0 778.1677543999998 AuxInfo=1/1/N:6,1,5,2,4,3;29,30,31,32,13,14,15,12;17;19;20;21;22;24;25;26;27;28;18;16;23/E:(2,3)(4,5);(2,3,4)(5,6,7);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;/rA:32C3C3C2C3C3C3HHHHHTeFFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1317298 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2.46945 2.48322 2.49181 2.49984 2.50210 2.51896 2.54566 2.55420 2.55797 2.57151 2.58357 2.59572 2.59724 2.60199 2.61043 2.61925 2.62514 2.63214 2.63784 2.64028 2.64479 2.65410 2.65612 2.66638 2.67467 2.67949 2.68551 2.69476 2.70403 2.72428 2.73268 2.73951 2.75129 2.75772 2.76043 2.76909 2.78041 2.78537 2.78848 2.79685 2.81150 2.82219 2.82631 2.84020 2.84678 2.85201 2.87618 2.89005 2.90047 2.90774 2.91975 2.93411 2.94039 2.94546 2.96228 2.99528 3.00066 3.01476 3.02527 3.03554 3.04864 3.05159 3.06626 3.06938 3.07567 3.07759 3.09218 3.10325 3.12072 3.12327 3.13694 3.14522 3.15913 3.16616 3.17922 3.19320 3.19807 3.20095 3.20845 3.21225 3.21880 3.22216 3.23129 3.24316 3.24851 3.25488 3.26704 3.27267 3.27912 3.28173 3.28218 3.29090 3.29510 3.29641 3.29807 3.30940 3.31078 3.31380 3.31938 3.32273 3.32439 3.32624 3.33117 3.33595 3.35278 3.35754 3.36267 3.36710 3.37249 3.38313 3.39211 3.40581 3.41691 3.43111 3.43397 3.45211 3.45661 3.46921 3.47623 3.48657 3.49592 3.50520 3.50845 3.52303 3.52513 3.54595 3.55335 3.57170 3.57564 3.61413 3.64339 3.64591 3.65957 3.68233 3.70283 3.71198 3.71991 3.76872 3.78251 3.79343 3.79688 3.80562 3.81749 3.82215 3.83295 3.83996 3.87100 3.89576 3.90429 3.90991 3.92938 3.94706 3.95399 3.96539 3.96877 3.98031 3.99728 4.01195 4.03285 4.05358 4.06093 4.07241 4.09767 4.11628 4.12735 4.13968 4.14969 4.15539 4.17528 4.17843 4.18601 4.20459 4.21152 4.22421 4.23276 4.23523 4.24110 4.25126 4.27079 4.29372 4.32323 4.33478 4.35368 4.38306 4.44038 4.46623 4.49918 4.56645 4.59141 4.60179 4.64115 4.66025 4.73012 4.80963 4.86152 4.91948 4.94084 5.08854 5.15067 5.16570 5.18605 5.23290 5.24146 5.33851 5.48442 6.76561 6.79272 6.79651 6.79762 6.80254 6.80315 6.80860 6.80897 6.80988 6.81030 6.81106 6.81193 6.81289 6.81385 6.81558 6.81596 6.82415 6.82446 6.82603 6.82742 6.82839 6.82981 6.83088 6.83222 6.83247 6.83383 6.83481 6.83525 6.83535 6.83794 6.83918 6.83994 6.84088 6.84247 6.84499 6.84696 6.84790 6.84987 6.85472 6.85514 6.85600 6.85771 6.85830 6.85863 6.85900 6.85961 6.85991 6.86018 6.86037 6.86101 6.86114 6.86155 6.86166 6.86232 6.86261 6.86317 6.86398 6.86408 6.86480 6.86611 6.86721 6.86829 6.87031 6.87108 6.87197 6.87322 6.87533 6.87573 6.87785 6.87886 6.88112 6.88176 6.88230 6.88308 6.88484 6.88642 6.88740 6.88844 6.89017 6.89311 6.89445 6.89613 6.89984 6.90464 6.90797 6.91291 6.91456 6.91933 6.91998 6.92904 6.93181 6.93354 6.93794 6.94037 6.94399 6.95036 6.95264 6.95804 6.95947 6.96248 6.96291 6.96892 6.97088 6.97721 6.99110 6.99315 7.00259 7.01713 7.02325 7.03152 7.03275 7.07011 7.10893 7.27548 7.28000 7.38932 7.57475 7.57932 7.59446 8.23300 8.23988 8.24311 8.24905 8.25065 8.25112 8.25189 8.25269 8.25548 8.25665 8.26029 8.26053 8.26694 8.27002 8.27184 8.27413 8.27919 8.28301 8.28527 8.28967 8.29372 8.30404 8.31111 8.31362 8.32384 8.32712 8.33576 8.34094 8.34589 8.36917 8.38353 8.39468 8.40394 8.40955 8.41057 8.42084 8.42390 8.45597 8.46426 8.47014 8.47646 8.49075 8.49677 8.52484 8.52702 8.52863 8.53165 8.53509 8.54068 8.57327 8.58502 8.59294 8.59799 8.60021 8.60978 8.61668 8.63545 8.64157 8.64313 8.64992 8.66911 8.67265 8.69827 8.71261 8.73078 8.74352 8.75836 8.76557 8.76676 8.77000 8.78570 8.79027 8.80399 8.80990 8.81294 8.82752 8.83698 8.84233 8.85102 8.88451 8.91291 8.95854 8.96419 9.01669 9.02307 22.20856 22.58615 22.59242 22.74576 22.78779 22.92461 23.12177 38.87323 38.91286 38.93371 39.28744 39.31692 39.36095 39.37206 39.41060 39.42107 40.28017 40.32670 41.17046 56.99308 56.99951 57.02044 57.03925 57.04850 57.07158 57.08755 57.10957 57.14265 57.18032 57.21434 57.22564 57.26098 57.26803 57.31862 57.36363 57.40380 104.59822 112.89913 112.91183 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 C C C C C C H H H H H Te F F F Sb F F F F F F Sb F F F F F C F F F -0.032414 -0.183331 0.324120 -0.213260 -0.023860 -0.158486 0.182360 0.209855 0.209438 0.182565 0.171967 1.206079 -0.329186 -0.409145 -0.419618 1.892150 -0.390128 -0.441384 -0.397149 -0.395312 -0.410576 -0.438691 1.893616 -0.458894 -0.393445 -0.408691 -0.396964 -0.419053 0.376610 -0.108230 -0.110329 -0.110615 -0.00000 3.3482 10.4046 3.5556 11.4939 -227.6520 -176.0885 -203.2560 3.7630 -2.9374 19.2621 -25.3198 26.2437 -0.9238 3.7630 -2.9374 19.2621 -20.8025 127.9198 16.0835 39.1470 -62.6286 -22.8229 -13.7352 17.7763 39.3919 8.3836 -6297.0998 -4686.3544 -1779.2408 -132.5539 -44.7388 158.9065 134.0417 7.4347 19.7216 -2013.0009 -1392.5484 -1082.6176 -24.0458 12.4764 -13.0127 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 0 778.1677543999998 AuxInfo=1/1/N:6,1,5,2,4,3;29,30,31,32,13,14,15,12;17;19;20;21;22;24;25;26;27;28;18;16;23/E:(2,3)(4,5);(2,3,4)(5,6,7);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;/rA:32C3C3C2C3C3C3HHHHHTeFFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415221 0.000000 2.192251 1.327242 0.000000 2.841457 2.519815 1.328588 0.000000 2.414698 2.845993 2.195722 1.414753 0.000000 1.385238 2.444321 2.510694 2.441305 1.384973 0.000000 1.084225 2.128750 3.188620 3.925431 3.407712 2.167441 0.000000 2.213054 1.080155 2.179762 3.481789 3.925389 3.443525 2.505200 0.000000 3.921195 3.480448 2.179415 1.080606 2.213274 3.441722 5.004805 4.345942 0.000000 3.408294 3.929929 3.192368 2.129556 1.084220 2.168077 4.323090 5.008962 2.507182 0.000000 2.134980 3.416706 3.592734 3.414622 2.135077 1.082042 2.494172 4.336021 4.335716 2.495783 0.000000 4.832838 3.653619 2.957088 3.472682 4.703540 5.253663 5.635934 3.743618 3.429310 5.437318 6.293588 0.000000 5.120838 4.328584 3.624986 3.777310 4.683631 5.270519 5.911558 4.647721 3.724010 5.225088 6.161486 1.863419 0.000000 5.228169 4.074074 3.981635 4.850305 5.828347 5.982174 5.730237 3.753994 5.099628 6.688489 6.946133 1.931150 2.548664 0.000000 5.545775 4.581408 3.423820 3.203280 4.525494 5.518756 6.536110 5.007586 2.557949 4.932138 6.513119 1.948242 2.553220 3.837638 0.000000 5.300130 4.296471 3.972294 4.467954 5.436725 5.781916 5.938114 4.258765 4.550595 6.151202 6.703611 4.849223 6.488186 5.940300 4.921155 0.000000 6.789648 5.682369 5.061595 5.324415 6.507631 7.133911 7.542976 5.673896 5.036280 7.080135 8.104869 5.027090 6.716250 6.321834 4.687362 1.864243 0.000000 5.926013 4.670008 4.654993 5.531913 6.600437 6.756028 6.388603 4.175606 5.706872 7.476296 7.737503 4.638815 6.459224 5.149578 5.338558 2.058630 2.655252 0.000000 6.685781 5.803499 5.701943 6.221486 7.039217 7.234940 7.141870 5.611951 6.335659 7.721384 8.049657 6.606968 8.306218 7.506633 6.723041 1.864011 2.659035 2.667309 0.000000 4.105302 3.301977 3.541854 4.339228 4.947209 4.841255 4.494367 3.132301 4.844642 5.813865 5.659306 5.197043 6.654287 5.896157 5.714578 1.867169 3.717455 2.665557 2.657188 0.000000 5.354607 4.732259 4.168447 4.149240 4.872362 5.409728 6.098989 5.077350 4.103405 5.321100 6.188440 5.667613 7.003305 7.069519 5.209051 1.861782 2.744427 3.920004 2.771480 2.740862 0.000000 4.321441 3.147131 2.471688 3.000146 4.222152 4.741891 5.144777 3.292641 3.043207 4.992326 5.782521 3.031878 4.597746 4.351972 3.169795 1.899592 2.627051 2.669747 3.749992 2.617648 2.742483 0.000000 6.220236 4.860158 5.043900 6.130786 7.217168 7.245628 6.560392 4.093179 6.387483 8.185133 8.248781 4.194440 5.917729 3.953593 5.497414 3.925421 4.318463 2.042534 4.675551 4.074840 5.722544 3.681902 0.000000 6.080645 4.669322 4.376183 5.208455 6.487434 6.840092 6.685919 4.239984 5.207656 7.337465 7.910832 2.700167 4.498488 3.035507 3.791825 3.863036 3.760129 2.668864 5.138369 4.522894 5.386443 2.918524 1.902677 0.000000 7.936127 6.561582 6.547736 7.469422 8.672039 8.862350 8.341011 5.884297 7.519351 9.561114 9.889339 5.333602 7.109367 5.285120 6.285460 4.560840 4.274809 2.642118 4.881361 5.247032 6.369117 4.697526 1.861487 2.638235 0.000000 7.000227 5.686585 5.985193 7.125801 8.165733 8.104624 7.225656 4.825666 7.419093 9.156806 9.078938 4.566898 5.967153 3.556647 6.203380 5.722164 6.022877 3.902178 6.527740 5.702765 7.459695 5.140451 1.860064 2.735518 2.746012 0.000000 6.757976 5.576101 6.088034 7.266652 8.154408 7.928737 6.843952 4.653274 7.685173 9.169739 8.824142 5.869262 7.518744 5.445026 7.192285 4.540831 5.282286 2.665426 4.661214 4.201341 6.337918 4.880901 1.862135 3.752899 2.675302 2.759668 0.000000 4.447282 3.138811 3.623402 4.875617 5.755800 5.576655 4.719068 2.260205 5.393454 6.793935 6.536320 3.576749 5.064982 3.260421 5.082967 3.805904 4.819405 2.661787 4.915789 3.258034 5.317176 3.148617 1.875673 2.593879 3.722629 2.738228 2.665330 0.000000 7.050731 5.828232 5.128223 5.484805 6.781427 7.449771 7.824242 5.765478 5.146966 7.386460 8.483168 2.223036 3.033803 2.854550 2.756906 6.027523 5.544526 5.445878 7.589241 6.812710 7.008531 4.491278 4.700273 2.910035 5.149857 4.686004 6.550617 4.908813 0.000000 7.572817 6.296010 5.838559 6.414815 7.667493 8.161356 8.214989 6.018059 6.226304 8.371503 9.192266 2.964482 3.784920 2.728814 3.987124 6.557637 6.143209 5.567493 7.967694 7.208963 7.786118 5.177003 4.376644 2.901627 4.729334 3.899435 6.148066 4.815289 1.314620 0.000000 7.588668 6.327967 5.515413 5.760872 7.142890 7.927106 8.419854 6.293108 5.265647 7.689801 8.983180 2.938603 4.034761 3.936659 2.837753 5.608972 4.754424 5.134814 7.048558 6.722916 6.550618 4.320753 4.743852 2.885360 4.805679 5.073840 6.590740 5.272143 1.318861 2.154820 0.000000 7.607536 6.525951 5.729542 5.871247 7.077418 7.839961 8.417444 6.601228 5.434000 7.545788 8.813953 2.903508 2.884441 3.516295 3.004638 7.104171 6.591494 6.706515 8.740850 7.871399 7.877572 5.454622 5.992278 4.215600 6.456893 5.853791 7.830901 6.041063 1.322358 2.154323 2.156725 0.000000 C7H5F17Sb2Te 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 0 778.1677543999998 AuxInfo=1/1/N:6,1,5,2,4,3;29,30,31,32,13,14,15,12;17;19;20;21;22;24;25;26;27;28;18;16;23/E:(2,3)(4,5);(2,3,4)(5,6,7);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;/rA:32C3C3C2C3C3C3HHHHHTeFFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1242969 0.1015416 0.0751845 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 52. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1030 1027 1027 1027 1030 MxSgAt= 32 MxSgA2= 32. 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= 55278 NPrTT= 179732 LenC2= 42686 LenP2D= 90612. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 924 RedAO= T EigKep= 1.15D-05 NBF= 924 NBsUse= 924 1.00D-06 EigRej= -1.00D+00 NBFU= 924 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 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1039 1026 1036 1039 1039 MxSgAt= 32 MxSgA2= 32. 1 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 9810 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= 660000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.08D-13 1.01D-09 XBig12= 1.49D-01 1.36D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.08D-13 1.01D-09 XBig12= 5.09D-02 3.85D-02. 93 vectors produced by pass 2 Test12= 1.08D-13 1.01D-09 XBig12= 1.09D-03 5.64D-03. 93 vectors produced by pass 3 Test12= 1.08D-13 1.01D-09 XBig12= 1.71D-05 5.23D-04. 93 vectors produced by pass 4 Test12= 1.08D-13 1.01D-09 XBig12= 1.05D-07 3.49D-05. 93 vectors produced by pass 5 Test12= 1.08D-13 1.01D-09 XBig12= 3.97D-10 1.29D-06. 85 vectors produced by pass 6 Test12= 1.08D-13 1.01D-09 XBig12= 8.59D-13 5.99D-08. 16 vectors produced by pass 7 Test12= 1.08D-13 1.01D-09 XBig12= 2.30D-15 3.16D-09. 9 vectors produced by pass 8 Test12= 1.08D-13 1.01D-09 XBig12= 5.30D-16 2.34D-09. 5 vectors produced by pass 9 Test12= 1.08D-13 1.01D-09 XBig12= 1.77D-15 3.40D-09. 4 vectors produced by pass 10 Test12= 1.08D-13 1.01D-09 XBig12= 1.05D-15 1.69D-09. 2 vectors produced by pass 11 Test12= 1.08D-13 1.01D-09 XBig12= 8.39D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 679 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 260.661 -36.119 367.502 -30.541 39.318 309.237 1.31728441e+00 4.09349392e+00 1.39889395e+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 6 6 6 6 6 6 1 1 1 1 1 52 9 9 9 51 9 9 9 9 9 9 51 9 9 9 9 9 6 9 9 9 0.001055937 0.001014725 0.000488097 -0.001388636 -0.003871736 -0.001749267 -0.000722722 0.009889696 0.005109886 -0.000782166 -0.003623805 -0.002984332 0.001032474 0.000646699 0.001532555 -0.000244923 -0.000350947 -0.000376832 0.000266597 -0.000567902 -0.000114477 -0.000086418 0.001473053 0.000986993 -0.000527056 0.001517287 -0.000042775 0.000245659 -0.000476917 -0.000470183 -0.000364066 -0.000172158 -0.000159485 -0.002136536 0.000735236 -0.001735967 0.001533395 -0.000384752 -0.000122030 0.002049316 -0.002198550 0.003798315 0.001667392 0.000390315 -0.003149562 0.010010456 0.005220974 0.003859291 -0.000920930 -0.001110788 -0.002135101 -0.000304261 -0.001707339 0.000222744 -0.002266033 -0.001034368 -0.000472433 -0.001752477 -0.000965689 -0.000250057 -0.001715824 -0.000546083 -0.000674314 -0.004117681 -0.002346157 -0.000859948 0.004626624 0.009542904 -0.002225765 -0.003383406 -0.003660315 0.001158449 -0.001090346 -0.001896560 -0.001110356 0.000537035 -0.001866887 0.000960025 -0.001658102 -0.001327704 0.000768758 -0.000880309 -0.002652628 -0.000332080 -0.000054515 0.004804996 0.001663099 0.000281331 -0.002461262 0.000695037 -0.000303226 -0.001185846 -0.001551252 0.001393416 -0.000827490 -0.000727031 0.010010456 0.002548960 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -2714.80212138295 -2714.80212332610 -0.000001943157 -2714.80212335036 -0.000000024260 -2714.80212335680 -0.000000006436 -2714.80212335854 -0.000000001740 -2714.80212335862 -0.000000000077 -2714.80212336 6 2.248588718965e+03 -1.577993189552e+04 6.061011262941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40262959652 LenY= 40261811540 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) PT398911.100S 2021-11-24T17:01:59.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C Te F F F Sb F F F F F F Sb F F F F F C F F F 0.149946 0.026524 0.324120 -0.003823 0.158706 0.013481 1.206079 -0.329186 -0.409145 -0.419618 1.892150 -0.390128 -0.441384 -0.397149 -0.395312 -0.410576 -0.438691 1.893616 -0.458894 -0.393445 -0.408691 -0.396964 -0.419053 0.376610 -0.108230 -0.110329 -0.110615 -0.00000 -24.84555 -24.84491 -24.84441 -24.83346 -24.79961 -24.79879 -24.79567 -24.78856 -24.78377 -24.78373 -24.78313 -24.78234 -24.78180 -24.78114 -24.78084 -24.76266 -24.75906 -10.51822 -10.39196 -10.31373 -10.31288 -10.30309 -10.30302 -10.28009 -6.46611 -5.90174 -5.89869 -4.59018 -4.58884 -4.58192 -4.12408 -4.12135 -4.12086 -4.12005 -4.11780 -4.11666 -1.77303 -1.76747 -1.76287 -1.76091 -1.76052 -1.48463 -1.48433 -1.48151 -1.47992 -1.46125 -1.46073 -1.45853 -1.45796 -1.45765 -1.45460 -1.39760 -1.30674 -1.30593 -1.28681 -1.25668 -1.25026 -1.24781 -1.23359 -1.23056 -1.22860 -1.22359 -1.20250 -1.20161 -1.19603 -1.19385 -1.18812 -1.18382 -0.98222 -0.86193 -0.83569 -0.78369 -0.72878 -0.70408 -0.70151 -0.67220 -0.66519 -0.65715 -0.65680 -0.62739 -0.60193 -0.59193 -0.56711 -0.56199 -0.55672 -0.55490 -0.54947 -0.54308 -0.53912 -0.53232 -0.52822 -0.52585 -0.52264 -0.51766 -0.51109 -0.50534 -0.50185 -0.49746 -0.49627 -0.49475 -0.48834 -0.48376 -0.47956 -0.47629 -0.47515 -0.47287 -0.47016 -0.46855 -0.46818 -0.46705 -0.46546 -0.46350 -0.46227 -0.46076 -0.46023 -0.45892 -0.45839 -0.45526 -0.45442 -0.44858 -0.44535 -0.44483 -0.44326 -0.44283 -0.43981 -0.43933 -0.43903 -0.43638 -0.43383 -0.43181 -0.42389 -0.39110 -0.35973 -0.33527 -0.33117 -0.18549 -0.11986 -0.08501 -0.07958 -0.07656 -0.05232 -0.02197 -0.01277 0.04929 0.05591 0.06323 0.07046 0.07453 0.07782 0.08195 0.09143 0.09635 0.09770 0.10734 0.11706 0.12066 0.12705 0.13138 0.13324 0.14517 0.15160 0.15766 0.17065 0.17442 0.17879 0.18775 0.19186 0.19562 0.19801 0.20544 0.20830 0.21752 0.22307 0.23451 0.23501 0.23744 0.24620 0.24922 0.25646 0.25999 0.26680 0.27579 0.28140 0.28878 0.29054 0.29835 0.30730 0.31015 0.31856 0.32292 0.32827 0.33039 0.33434 0.34527 0.35289 0.36019 0.36555 0.36841 0.37775 0.38850 0.39171 0.39796 0.40466 0.41104 0.41418 0.41889 0.42678 0.43697 0.44971 0.45286 0.46359 0.47187 0.47490 0.48065 0.49132 0.49610 0.50239 0.50581 0.51176 0.51937 0.52217 0.52940 0.53616 0.54089 0.55248 0.55510 0.55938 0.56559 0.56820 0.57624 0.58160 0.58718 0.59333 0.59368 0.59543 0.60203 0.60578 0.61030 0.61837 0.61933 0.62157 0.63244 0.63616 0.64553 0.65416 0.65720 0.66194 0.66407 0.66699 0.67060 0.67998 0.68826 0.69344 0.70116 0.70948 0.71037 0.71915 0.72458 0.73043 0.73262 0.73627 0.74268 0.74418 0.74677 0.75331 0.75424 0.75809 0.76490 0.76667 0.76946 0.77279 0.77423 0.77805 0.77982 0.79061 0.79520 0.79900 0.80423 0.80894 0.81130 0.81752 0.82160 0.82484 0.83010 0.84034 0.84312 0.84747 0.85197 0.85744 0.86021 0.87381 0.87917 0.88378 0.90080 0.91026 0.92130 0.92794 0.93191 0.94112 0.94968 0.95810 0.97848 0.98687 0.98827 0.99306 1.00001 1.00592 1.00949 1.01823 1.02207 1.02740 1.03541 1.04110 1.04648 1.05346 1.05976 1.06292 1.07110 1.07730 1.08446 1.08656 1.09694 1.09926 1.11366 1.12116 1.13227 1.14171 1.14746 1.15623 1.16186 1.16656 1.17473 1.18255 1.18705 1.18953 1.19902 1.20701 1.21695 1.22068 1.22809 1.23259 1.24147 1.25102 1.25449 1.26412 1.26903 1.27110 1.28246 1.29540 1.29826 1.30956 1.32069 1.32972 1.33793 1.34258 1.35543 1.36201 1.36736 1.37417 1.38321 1.39763 1.40233 1.41252 1.43338 1.44595 1.46127 1.47113 1.47407 1.48083 1.49199 1.51329 1.51876 1.53765 1.55233 1.55450 1.57077 1.57453 1.59752 1.62950 1.64226 1.65750 1.67544 1.68219 1.69770 1.71202 1.72179 1.74021 1.76527 1.78075 1.79196 1.82472 1.83188 1.85712 1.86450 1.89742 1.89861 1.90308 1.90416 1.90870 1.92317 1.92628 1.93683 1.93857 1.93917 1.94003 1.94412 1.94618 1.94694 1.94949 1.95126 1.95318 1.96194 1.96454 1.97064 1.97566 1.97706 1.98159 1.98756 1.98964 1.99366 2.00306 2.00660 2.01246 2.01948 2.03572 2.03990 2.04592 2.05818 2.06058 2.06540 2.07047 2.08295 2.08658 2.09200 2.10028 2.10638 2.11744 2.11952 2.12443 2.13331 2.14508 2.15557 2.16285 2.17901 2.19747 2.20343 2.21544 2.22160 2.23434 2.24066 2.24436 2.25342 2.25914 2.26620 2.26841 2.28308 2.28691 2.29792 2.30606 2.31710 2.32423 2.33110 2.34149 2.34675 2.35255 2.35433 2.35806 2.37092 2.37392 2.38669 2.39230 2.39274 2.39691 2.40694 2.42480 2.43128 2.46738 2.47357 2.48980 2.49173 2.49764 2.50733 2.51352 2.52704 2.55158 2.56733 2.57311 2.57741 2.58125 2.59658 2.60527 2.60913 2.61314 2.61990 2.62922 2.63247 2.63877 2.64222 2.64465 2.64885 2.66160 2.66556 2.66950 2.68370 2.69082 2.69712 2.72594 2.74448 2.75068 2.75523 2.76001 2.76847 2.77237 2.77729 2.78136 2.78637 2.79888 2.81014 2.82239 2.83275 2.84023 2.84327 2.86452 2.88246 2.89685 2.90232 2.91484 2.92453 2.92866 2.94049 2.94589 2.95919 2.97493 2.99051 3.00364 3.01627 3.02422 3.02506 3.04493 3.04723 3.06420 3.07067 3.08015 3.09377 3.09904 3.10903 3.11294 3.13267 3.15487 3.16033 3.16683 3.18001 3.18132 3.19160 3.19608 3.20015 3.21139 3.22018 3.22413 3.23492 3.24475 3.25011 3.25410 3.25685 3.26236 3.27568 3.28063 3.28339 3.28384 3.29340 3.29523 3.29903 3.30094 3.30413 3.31369 3.31730 3.32142 3.32310 3.32713 3.32784 3.33315 3.33896 3.34523 3.35047 3.35825 3.37569 3.37869 3.38574 3.39730 3.40460 3.41252 3.43056 3.43230 3.43912 3.44520 3.46679 3.47495 3.48220 3.48591 3.49090 3.50056 3.51180 3.51799 3.55636 3.56530 3.58368 3.60068 3.61741 3.63460 3.65385 3.66141 3.66517 3.69625 3.71659 3.77547 3.77984 3.79722 3.80419 3.81027 3.81510 3.82710 3.83341 3.86103 3.86862 3.87454 3.89829 3.90229 3.94089 3.94661 3.95700 3.97125 3.97271 3.98461 3.99478 4.01088 4.02867 4.03524 4.04351 4.06399 4.08653 4.10093 4.10818 4.11521 4.13829 4.14318 4.16025 4.16391 4.17669 4.17889 4.18911 4.20969 4.22363 4.23345 4.26832 4.29405 4.29690 4.32111 4.34605 4.36099 4.37216 4.40423 4.45003 4.49468 4.53122 4.53879 4.58470 4.61230 4.66572 4.76289 4.77631 4.86424 4.94171 4.96528 5.01924 5.15615 5.17218 5.19179 5.22042 5.23138 5.27348 5.39438 6.77001 6.79695 6.79954 6.80287 6.80638 6.80664 6.81241 6.81380 6.81396 6.81424 6.81504 6.81573 6.81803 6.81877 6.81967 6.82075 6.82812 6.82859 6.83070 6.83106 6.83212 6.83537 6.83666 6.83774 6.83814 6.83853 6.83976 6.84144 6.84204 6.84210 6.84355 6.84389 6.84660 6.84768 6.84950 6.85024 6.85120 6.85438 6.85478 6.85636 6.85834 6.85952 6.86041 6.86124 6.86207 6.86341 6.86584 6.86612 6.86650 6.86659 6.86700 6.86721 6.86753 6.86797 6.86839 6.86903 6.86919 6.86987 6.87060 6.87072 6.87181 6.87304 6.87391 6.87506 6.87633 6.87686 6.87730 6.87828 6.88129 6.88209 6.88407 6.88503 6.88628 6.88667 6.88752 6.88873 6.88983 6.89147 6.89372 6.89461 6.89559 6.89870 6.89962 6.90754 6.90781 6.91237 6.91382 6.91982 6.92065 6.92790 6.93195 6.93422 6.93600 6.94104 6.94584 6.94971 6.95099 6.95578 6.95861 6.96197 6.96396 6.96608 6.96716 6.97946 6.99189 6.99786 7.00066 7.00311 7.02548 7.03458 7.03585 7.06950 7.10694 7.27653 7.28058 7.38036 7.57038 7.57758 7.57914 8.23714 8.24209 8.24716 8.25077 8.25139 8.25351 8.25674 8.25698 8.25806 8.26014 8.26328 8.26402 8.26916 8.27198 8.27351 8.27702 8.27910 8.28106 8.28485 8.28708 8.29099 8.29620 8.29844 8.30105 8.30815 8.31527 8.32308 8.33509 8.33697 8.36484 8.36653 8.37968 8.39669 8.40793 8.41360 8.41630 8.41753 8.44272 8.45456 8.47081 8.47541 8.48503 8.49847 8.51743 8.52991 8.53863 8.54114 8.54400 8.54503 8.57361 8.58005 8.59408 8.59638 8.60515 8.60833 8.61943 8.63291 8.64332 8.64687 8.65257 8.65695 8.67433 8.68063 8.70018 8.70722 8.74311 8.75081 8.76430 8.76611 8.77066 8.79030 8.79325 8.80819 8.81230 8.81541 8.82551 8.83526 8.84752 8.85601 8.88872 8.91137 8.96348 8.97432 9.02014 9.03066 22.30591 22.54665 22.56871 22.74562 22.84050 22.89028 23.03678 38.83546 38.88264 38.91976 39.29007 39.31850 39.38074 39.39253 39.41067 39.41819 40.28410 40.32468 41.11658 56.97464 56.98975 56.99760 57.02365 57.04437 57.05353 57.06355 57.10157 57.15346 57.18327 57.22804 57.23037 57.26660 57.28602 57.28994 57.32835 57.40022 104.58792 112.90587 112.91672 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 C C C C C C H H H H H Te F F F Sb F F F F F F Sb F F F F F C F F F 0.047421 -0.209420 0.330066 -0.212621 0.048545 -0.221325 0.195981 0.226293 0.229361 0.196584 0.178341 1.222101 -0.331757 -0.418250 -0.434029 1.889490 -0.406875 -0.443630 -0.409749 -0.407939 -0.421414 -0.464074 1.890126 -0.457952 -0.403828 -0.416596 -0.406415 -0.427137 0.383848 -0.113047 -0.117034 -0.115064 -0.00000 1.92224500e+00 5.88564415e+00 2.35628838e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8859 14.9598 5.9891 16.8386 -236.1262 -164.4333 -199.8844 8.2524 -4.9835 29.2684 -35.9782 35.7147 0.2636 8.2524 -4.9835 29.2684 -19.5127 209.9545 31.4704 55.0723 -52.1707 -17.7260 -8.7899 37.5441 65.0678 5.8213 -6402.1146 -4414.7316 -2127.0824 -97.4024 -57.8898 207.2914 267.2822 -10.9196 68.4060 -2015.1911 -1468.5030 -1104.9371 -21.9754 -1.5437 -23.4432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2714.8021234 5.923E-9 4.952E-6 -27.0125748,26.619914,0.3926608,4.8536564,-4.2144336,21.7862543 C01[X(C7H5F17Sb2Te1)] 1.7787733 5.9195854 2.383779 0.000010000 -0.000001592 0.000001704 0.000006393 0.000000407 0.000001390 0.000003051 -0.000003911 -0.000001396 0.000001613 0.000003640 -0.000000009 0.000008393 -0.000001720 -0.000001736 0.000009543 -0.000000995 0.000001300 0.000012021 -0.000000439 0.000002155 0.000005499 -0.000000386 0.000000596 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AuxInfo=1/1/N:6,1,5,2,4,3;29,30,31,32,13,14,15,12;17;19;20;21;22;24;25;26;27;28;18;16;23/E:(2,3)(4,5);(2,3,4)(5,6,7);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;/rA:32C3C3C2C3C3C3HHHHHTeFFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 90 C1[X(C7H5F17Sb2Te)] 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 0 778.1677543999998 AuxInfo=1/1/N:6,1,5,2,4,3;29,30,31,32,13,14,15,12;17;19;20;21;22;24;25;26;27;28;18;16;23/E:(2,3)(4,5);(2,3,4)(5,6,7);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;/rA:32C3C3C2C3C3C3HHHHHTeFFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/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 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 121 19 19 19 19 19 19 121 19 19 19 19 19 12 19 19 19 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 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 5 1 1 1 1 1 1 5 1 1 1 1 1 0 1 1 1 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 5610.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5610.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "Sb2F11_CF3_Ph.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 1 1 1 2 2 3 3 3 4 4 5 5 6 9 12 12 12 12 12 16 16 16 16 16 16 18 23 23 23 23 23 29 29 29 2 6 7 3 8 4 12 22 5 9 6 10 11 15 13 14 15 24 29 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 1.4152 1.3852 1.0842 1.3272 1.0802 1.3286 2.9571 2.4717 1.4148 1.0806 1.385 1.0842 1.082 2.5579 1.8634 1.9311 1.9482 2.7002 2.223 1.8642 2.0586 1.864 1.8672 1.8618 1.8996 2.0425 1.9027 1.8615 1.8601 1.8621 1.8757 1.3146 1.3189 1.3224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 4 3 3 3 3 13 13 13 14 14 15 15 24 9 17 17 17 17 18 18 18 19 19 20 20 21 16 3 18 18 18 18 24 24 24 25 25 26 26 27 12 12 12 12 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 12 12 12 12 12 12 12 12 12 12 12 12 15 16 16 16 16 16 16 16 16 16 16 16 16 18 22 23 23 23 23 23 23 23 23 23 23 23 23 24 29 29 29 29 29 29 6 7 7 3 8 8 4 12 22 12 22 22 5 9 9 6 10 10 5 11 11 15 13 14 15 24 14 15 29 24 29 24 29 29 12 18 19 21 22 19 20 22 20 21 21 22 22 23 16 24 25 27 28 25 26 28 26 27 27 28 28 23 30 31 32 31 32 32 121.5743 116.164 122.261 106.0962 124.4167 129.4807 143.1674 111.2344 108.0564 101.377 99.8762 67.2144 106.2909 129.2569 124.4434 121.3754 116.2727 122.3471 121.3055 119.3303 119.3616 117.471 94.8086 107.2125 85.9316 101.2509 84.3707 84.0787 95.4699 80.028 86.5093 108.2301 82.4574 71.7253 98.199 85.0448 90.9937 94.8778 88.5238 85.5314 85.381 84.7264 90.8214 96.1231 94.6181 88.0394 93.6194 146.3318 130.2026 85.0602 85.0489 85.9671 85.4714 88.9886 93.2643 86.706 95.1002 91.8562 95.703 94.273 90.9703 130.5668 111.2461 109.4663 107.2131 109.8179 109.5642 109.4846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 13 14 17 18 19 18 24 25 3 13 14 17 18 19 18 24 25 12 12 12 16 16 16 23 23 23 12 12 12 16 16 16 23 23 23 29 24 15 20 21 22 26 27 28 29 24 15 20 21 22 26 27 28 13 3 3 18 17 17 24 18 18 13 3 3 18 17 17 24 18 18 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 190.2785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 196.0595 193.1441 170.4258 179.9225 179.5176 178.3244 171.0272 170.5203 192.7988 191.4933 169.282 177.4228 181.6591 189.7392 179.8313 181.6281 183.5137 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 1 8 8 8 2 2 12 12 22 22 2 2 2 2 4 4 4 4 22 22 22 22 2 4 12 2 2 2 4 4 4 22 22 22 3 3 9 9 3 5 4 4 10 10 4 3 13 24 29 3 14 15 29 13 13 13 14 14 14 15 15 15 24 24 24 17 19 20 22 17 18 20 21 16 16 16 16 18 25 26 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 29 29 29 29 29 29 29 29 29 5 5 5 5 9 9 6 6 6 6 15 15 15 15 15 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 3 8 3 8 5 11 5 11 4 12 22 4 12 22 5 9 5 9 5 9 13 14 15 24 13 14 15 24 13 14 15 24 16 16 16 30 31 32 30 31 32 30 31 32 6 10 6 10 15 15 1 11 1 11 12 9 9 9 9 23 23 23 23 30 31 32 30 31 32 30 31 32 30 31 32 23 23 23 23 3 3 3 3 24 25 27 28 12 12 12 12 2.0363 -178.8062 -178.266 0.8916 -0.4685 178.9449 179.8523 -0.7342 -5.9052 144.7656 -143.3141 174.9953 -34.3339 37.5863 6.0156 -175.0431 -146.2274 32.7139 145.2392 -35.8196 -100.5523 -14.9681 175.7499 67.9544 62.0186 147.6028 -21.6793 -129.4748 158.0597 -116.3561 74.3618 -33.4337 54.5537 -101.1279 160.59 4.4976 122.8964 -121.6709 170.5527 -71.0485 44.3842 -92.8178 25.581 141.0137 -2.2449 178.5283 178.7491 -0.4776 -28.4738 150.2939 0.5893 -178.824 179.7686 0.3553 1.9155 8.1718 -87.0992 108.6877 176.5622 -49.5415 56.2041 -138.9319 145.8006 104.0842 -134.3664 -15.6898 20.0864 141.6357 -99.6877 -172.6474 -51.098 67.5786 -60.5581 60.9913 179.6679 103.4068 -165.2044 -74.0159 14.4362 162.2396 -112.6016 -27.0615 67.4441 -48.3525 -137.7626 130.0194 38.7237 97.1587 -177.7239 -82.6726 11.4259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00859 0.00020 0.00064 0.00114 0.00172 0.00190 0.00226 0.00256 0.00519 0.00547 0.00676 0.00700 0.00807 0.00958 0.01085 0.01299 0.01572 0.01671 0.01791 0.02102 0.02517 0.02814 0.02886 0.02905 0.03146 0.03680 0.03802 0.04051 0.04099 0.04290 0.04553 0.04619 0.04922 0.05149 0.05756 0.06054 0.07103 0.07459 0.07699 0.07906 0.08273 0.08394 0.08511 0.08599 0.09106 0.09878 0.10299 0.10490 0.10560 0.10967 0.11100 0.11484 0.11715 0.12069 0.12193 0.12902 0.13446 0.13840 0.14119 0.16796 0.17855 0.19111 0.19259 0.21317 0.21772 0.23302 0.26275 0.26535 0.26973 0.27112 0.27795 0.27884 0.27936 0.28193 0.30912 0.31206 0.32495 0.35048 0.36307 0.36394 0.36814 0.37035 0.37246 0.38154 0.40014 0.41404 0.44455 0.51563 0.55516 0.57154 R7 R8 D11 D19 D14 1 0.63660 -0.37749 -0.20983 0.18996 -0.17708 D50 D10 D17 R14 D20 Angle between quadratic step and forces= 67.89 degrees. 1 2 3 0.00303607 0.00000455 0.00000000 0.00000294 0.00000062 0.00000062 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.67438 2.61772 2.04889 2.50812 2.04120 2.51067 5.58809 4.67081 2.67350 2.04205 2.61722 2.04888 2.04476 4.83382 3.52135 3.64934 3.68164 5.10258 4.20093 3.52291 3.89025 3.52247 3.52844 3.51826 3.58971 3.85983 3.59554 3.51770 3.51501 3.51893 3.54451 2.48427 2.49229 2.49889 2.12187 2.02744 2.13386 1.85173 2.17148 2.25987 2.49874 1.94141 1.88594 1.76936 1.74317 1.17311 1.85513 2.25596 2.17195 2.11840 2.02934 2.13536 2.11718 2.08271 2.08325 2.05026 1.65472 1.87121 1.49979 1.76716 1.47255 1.46745 1.66626 1.39675 1.50987 1.88897 1.43915 1.25184 1.71390 1.48431 1.58814 1.65593 1.54503 1.49280 1.49018 1.47875 1.58513 1.67766 1.65140 1.53658 1.63397 2.55397 2.27246 1.48458 1.48438 1.50041 1.49176 1.55314 1.62777 1.51331 1.65981 1.60319 1.67033 1.64537 1.58773 2.27882 1.94161 1.91055 1.87122 1.91668 1.91226 1.91087 3.32099 3.42188 3.37100 2.97449 3.14024 3.13317 3.11235 2.98499 2.97614 3.36497 3.34219 2.95453 3.09661 3.17055 3.31157 3.13865 3.17001 3.20292 0.03554 -3.12076 -3.11133 0.01556 -0.00818 3.12318 3.13902 -0.01281 -0.10306 2.52664 -2.50130 3.05424 -0.59924 0.65601 0.10499 -3.05508 -2.55215 0.57096 2.53490 -0.62517 -1.75497 -0.26124 3.06741 1.18603 1.08243 2.57615 -0.37837 -2.25976 2.75866 -2.03080 1.29786 -0.58353 0.95214 -1.76502 2.80282 0.07850 2.14495 -2.12356 2.97671 -1.24003 0.77465 -1.61998 0.44647 2.46115 -0.03918 3.11591 3.11976 -0.00834 -0.49696 2.62312 0.01029 -3.12107 3.13755 0.00620 0.03343 0.14262 -1.52017 1.89696 3.08159 -0.86466 0.98095 -2.42482 2.54470 1.81661 -2.34514 -0.27384 0.35057 2.47201 -1.73988 -3.01327 -0.89183 1.17947 -1.05694 1.06450 3.13580 1.80479 -2.88336 -1.29182 0.25196 2.83161 -1.96527 -0.47231 1.17712 -0.84391 -2.40441 2.26927 0.67586 1.69574 -3.10187 -1.44291 0.19942 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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0.00184 0.00187 0.00514 0.00515 0.00521 0.00525 -0.00012 -0.00005 -0.00009 -0.00008 0.00007 -0.00001 0.00000 -0.00010 0.00000 -0.00009 0.00295 0.00268 0.00005 0.00000 -0.00000 0.00001 -0.00000 -0.00193 -0.00001 -0.00003 0.00008 0.00074 -0.00018 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00011 0.00001 -0.00012 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00005 0.00001 0.00002 -0.00005 0.00003 -0.00018 0.00002 0.00016 0.00033 0.00009 0.00007 0.00007 -0.00052 -0.00105 -0.00017 0.00011 0.00006 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00052 0.00187 0.00133 -0.00100 -0.00082 -0.00007 -0.00003 0.00006 -0.00140 0.00026 0.00135 -0.00020 -0.00039 0.00108 0.00010 -0.00003 0.00001 -0.00001 -0.00004 -0.00013 0.00010 0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00028 0.00003 0.00004 0.00007 -0.00009 -0.00003 -0.00001 0.00008 0.00011 -0.00004 -0.00006 -0.00002 0.00001 -0.00005 0.00098 0.00013 -0.00021 0.00008 0.00002 -0.00003 -0.00000 0.00193 0.00105 0.00032 -0.00004 0.00011 -0.00004 0.00011 -0.00005 0.00004 0.00144 0.00092 0.00030 0.00001 -0.00007 -0.00007 -0.00003 -0.00008 -0.00009 -0.00010 -0.00000 -0.00008 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00031 0.00194 0.00083 0.00021 0.00184 0.00073 -0.00032 -0.00021 -0.00186 -0.00176 -0.00072 -0.00061 -0.00042 0.00016 -0.00014 -0.00134 0.00063 0.00121 0.00091 -0.00029 -0.00013 0.00045 0.00015 -0.00106 0.00160 0.00161 0.00145 -0.00164 -0.00228 -0.00284 0.00001 -0.00063 -0.00119 -0.00066 -0.00130 -0.00187 0.00013 0.00011 0.00002 0.00001 0.00163 0.00175 -0.00000 -0.00002 0.00001 -0.00001 -0.00055 -0.00019 -0.00219 -0.00140 -0.00228 0.00064 0.00189 0.00172 0.00270 -0.00159 -0.00161 -0.00168 -0.00154 -0.00157 -0.00164 -0.00166 -0.00168 -0.00175 0.00001 -0.00001 -0.00008 -0.00541 -0.00544 -0.00542 -0.00538 0.00188 0.00198 0.00184 0.00187 0.00514 0.00515 0.00521 0.00525 -0.00012 -0.00005 -0.00009 -0.00008 2.67446 2.61771 2.04889 2.50802 2.04120 2.51058 5.59103 4.67349 2.67355 2.04205 2.61722 2.04889 2.04476 4.83189 3.52134 3.64931 3.68173 5.10332 4.20075 3.52294 3.89023 3.52248 3.52844 3.51826 3.58960 3.85984 3.59542 3.51773 3.51502 3.51895 3.54451 2.48426 2.49234 2.49890 2.12189 2.02739 2.13389 1.85155 2.17150 2.26003 2.49908 1.94150 1.88601 1.76943 1.74265 1.17206 1.85496 2.25607 2.17201 2.11842 2.02929 2.13539 2.11718 2.08271 2.08326 2.05078 1.65659 1.87254 1.49879 1.76634 1.47248 1.46742 1.66632 1.39535 1.51014 1.89033 1.43895 1.25145 1.71498 1.48441 1.58811 1.65594 1.54502 1.49277 1.49005 1.47886 1.58514 1.67763 1.65142 1.53661 1.63394 2.55425 2.27249 1.48462 1.48446 1.50032 1.49173 1.55314 1.62784 1.51342 1.65977 1.60313 1.67031 1.64539 1.58768 2.27980 1.94174 1.91034 1.87131 1.91671 1.91223 1.91086 3.32291 3.42293 3.37132 2.97445 3.14035 3.13313 3.11246 2.98493 2.97618 3.36641 3.34311 2.95483 3.09663 3.17048 3.31151 3.13862 3.16993 3.20282 0.03544 -3.12076 -3.11141 0.01557 -0.00819 3.12319 3.13899 -0.01282 -0.10276 2.52858 -2.50047 3.05445 -0.59740 0.65674 0.10467 -3.05529 -2.55401 0.56921 2.53419 -0.62578 -1.75538 -0.26108 3.06728 1.18469 1.08306 2.57737 -0.37746 -2.26005 2.75853 -2.03035 1.29801 -0.58458 0.95374 -1.76340 2.80427 0.07686 2.14267 -2.12640 2.97672 -1.24066 0.77346 -1.62064 0.44517 2.45929 -0.03906 3.11602 3.11979 -0.00832 -0.49533 2.62487 0.01028 -3.12109 3.13756 0.00619 0.03288 0.14243 -1.52236 1.89556 3.07931 -0.86402 0.98284 -2.42310 2.54740 1.81502 -2.34675 -0.27552 0.34903 2.47044 -1.74152 -3.01492 -0.89351 1.17772 -1.05693 1.06449 3.13571 1.79938 -2.88880 -1.29724 0.24658 2.83350 -1.96329 -0.47047 1.17899 -0.83877 -2.39926 2.27448 0.68110 1.69562 -3.10191 -1.44300 0.19934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.013091 0.003037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.802702e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 3 4 4 5 5 6 9 12 12 12 12 12 16 16 16 16 16 16 18 23 23 23 23 23 29 29 29 2 6 7 3 8 4 12 22 5 9 6 10 11 15 13 14 15 24 29 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 1.4152 1.3852 1.0842 1.3272 1.0802 1.3286 2.9571 2.4717 1.4148 1.0806 1.385 1.0842 1.082 2.5579 1.8634 1.9311 1.9482 2.7002 2.223 1.8642 2.0586 1.864 1.8672 1.8618 1.8996 2.0425 1.9027 1.8615 1.8601 1.8621 1.8757 1.3146 1.3189 1.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 4 3 3 3 3 13 13 13 14 14 15 15 24 9 17 17 17 17 18 18 18 19 19 20 20 21 16 3 18 18 18 18 24 24 24 25 25 26 26 27 12 12 12 12 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 12 12 12 12 12 12 12 12 12 12 12 12 15 16 16 16 16 16 16 16 16 16 16 16 16 18 22 23 23 23 23 23 23 23 23 23 23 23 23 24 29 29 29 29 29 29 6 7 7 3 8 8 4 12 22 12 22 22 5 9 9 6 10 10 5 11 11 15 13 14 15 24 14 15 29 24 29 24 29 29 12 18 19 21 22 19 20 22 20 21 21 22 22 23 16 24 25 27 28 25 26 28 26 27 27 28 28 23 30 31 32 31 32 32 121.5743 116.164 122.261 106.0962 124.4167 129.4807 143.1674 111.2344 108.0564 101.377 99.8762 67.2144 106.2909 129.2569 124.4434 121.3754 116.2727 122.3471 121.3055 119.3303 119.3616 117.471 94.8086 107.2125 85.9316 101.2509 84.3707 84.0787 95.4699 80.028 86.5093 108.2301 82.4574 71.7253 98.199 85.0448 90.9937 94.8778 88.5238 85.5314 85.381 84.7264 90.8214 96.1231 94.6181 88.0394 93.6194 146.3318 130.2026 85.0602 85.0489 85.9671 85.4714 88.9886 93.2643 86.706 95.1002 91.8562 95.703 94.273 90.9703 130.5668 111.2461 109.4663 107.2131 109.8179 109.5642 109.4846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 13 14 17 18 19 18 24 25 3 13 14 17 18 19 18 24 12 12 12 16 16 16 23 23 23 12 12 12 16 16 16 23 23 29 24 15 20 21 22 26 27 28 29 24 15 20 21 22 26 27 13 3 3 18 17 17 24 18 18 13 3 3 18 17 17 24 18 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 190.2785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 196.0595 193.1441 170.4258 179.9225 179.5176 178.3244 171.0272 170.5203 192.7988 191.4933 169.282 177.4228 181.6591 189.7392 179.8313 181.6281 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 7 7 2 2 7 7 1 1 1 8 8 8 2 2 12 12 22 22 2 2 2 2 4 4 4 4 22 22 22 22 2 4 12 2 2 2 4 4 4 22 22 22 3 3 9 9 3 5 4 4 10 10 4 3 13 24 29 3 14 15 29 13 13 13 14 14 14 15 15 15 24 24 24 17 19 20 22 17 18 20 21 16 16 16 16 18 25 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 29 29 29 29 29 29 29 29 29 5 5 5 5 9 9 6 6 6 6 15 15 15 15 15 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 3 8 3 8 5 11 5 11 4 12 22 4 12 22 5 9 5 9 5 9 13 14 15 24 13 14 15 24 13 14 15 24 16 16 16 30 31 32 30 31 32 30 31 32 6 10 6 10 15 15 1 11 1 11 12 9 9 9 9 23 23 23 23 30 31 32 30 31 32 30 31 32 30 31 32 23 23 23 23 3 3 3 3 24 25 27 28 12 12 12 2.0363 -178.8062 -178.266 0.8916 -0.4685 178.9449 179.8523 -0.7342 -5.9052 144.7656 -143.3141 174.9953 -34.3339 37.5863 6.0156 -175.0431 -146.2274 32.7139 145.2392 -35.8196 -100.5523 -14.9681 175.7499 67.9544 62.0186 147.6028 -21.6793 -129.4748 158.0597 -116.3561 74.3618 -33.4337 54.5537 -101.1279 160.59 4.4976 122.8964 -121.6709 170.5527 -71.0485 44.3842 -92.8178 25.581 141.0137 -2.2449 178.5283 178.7491 -0.4776 -28.4738 150.2939 0.5893 -178.824 179.7686 0.3553 1.9155 8.1718 -87.0992 108.6877 176.5622 -49.5415 56.2041 -138.9319 145.8006 104.0842 -134.3664 -15.6898 20.0864 141.6357 -99.6877 -172.6474 -51.098 67.5786 -60.5581 60.9913 179.6679 103.4068 -165.2044 -74.0159 14.4362 162.2396 -112.6016 -27.0615 67.4441 -48.3525 -137.7626 130.0194 38.7237 97.1587 -177.7239 -82.6726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1071 A 924 A 924 1580 1071 135 135 4755.5724683814 32 32 32 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) -0.0426781257 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.415221 0.000000 2.192251 1.327242 0.000000 2.841457 2.519815 1.328588 0.000000 2.414698 2.845993 2.195722 1.414753 0.000000 1.385238 2.444321 2.510694 2.441305 1.384973 0.000000 1.084225 2.128750 3.188620 3.925431 3.407712 2.167441 0.000000 2.213054 1.080155 2.179762 3.481789 3.925389 3.443525 2.505200 0.000000 3.921195 3.480448 2.179415 1.080606 2.213274 3.441722 5.004805 4.345942 0.000000 3.408294 3.929929 3.192368 2.129556 1.084220 2.168077 4.323090 5.008962 2.507182 0.000000 2.134980 3.416706 3.592734 3.414622 2.135077 1.082042 2.494172 4.336021 4.335716 2.495783 0.000000 4.832838 3.653619 2.957088 3.472682 4.703540 5.253663 5.635934 3.743618 3.429310 5.437318 6.293588 0.000000 5.120838 4.328584 3.624986 3.777310 4.683631 5.270519 5.911558 4.647721 3.724010 5.225088 6.161486 1.863419 0.000000 5.228169 4.074074 3.981635 4.850305 5.828347 5.982174 5.730237 3.753994 5.099628 6.688489 6.946133 1.931150 2.548664 0.000000 5.545775 4.581408 3.423820 3.203280 4.525494 5.518756 6.536110 5.007586 2.557949 4.932138 6.513119 1.948242 2.553220 3.837638 0.000000 5.300130 4.296471 3.972294 4.467954 5.436725 5.781916 5.938114 4.258765 4.550595 6.151202 6.703611 4.849223 6.488186 5.940300 4.921155 0.000000 6.789648 5.682369 5.061595 5.324415 6.507631 7.133911 7.542976 5.673896 5.036280 7.080135 8.104869 5.027090 6.716250 6.321834 4.687362 1.864243 0.000000 5.926013 4.670008 4.654993 5.531913 6.600437 6.756028 6.388603 4.175606 5.706872 7.476296 7.737503 4.638815 6.459224 5.149578 5.338558 2.058630 2.655252 0.000000 6.685781 5.803499 5.701943 6.221486 7.039217 7.234940 7.141870 5.611951 6.335659 7.721384 8.049657 6.606968 8.306218 7.506633 6.723041 1.864011 2.659035 2.667309 0.000000 4.105302 3.301977 3.541854 4.339228 4.947209 4.841255 4.494367 3.132301 4.844642 5.813865 5.659306 5.197043 6.654287 5.896157 5.714578 1.867169 3.717455 2.665557 2.657188 0.000000 5.354607 4.732259 4.168447 4.149240 4.872362 5.409728 6.098989 5.077350 4.103405 5.321100 6.188440 5.667613 7.003305 7.069519 5.209051 1.861782 2.744427 3.920004 2.771480 2.740862 0.000000 4.321441 3.147131 2.471688 3.000146 4.222152 4.741891 5.144777 3.292641 3.043207 4.992326 5.782521 3.031878 4.597746 4.351972 3.169795 1.899592 2.627051 2.669747 3.749992 2.617648 2.742483 0.000000 6.220236 4.860158 5.043900 6.130786 7.217168 7.245628 6.560392 4.093179 6.387483 8.185133 8.248781 4.194440 5.917729 3.953593 5.497414 3.925421 4.318463 2.042534 4.675551 4.074840 5.722544 3.681902 0.000000 6.080645 4.669322 4.376183 5.208455 6.487434 6.840092 6.685919 4.239984 5.207656 7.337465 7.910832 2.700167 4.498488 3.035507 3.791825 3.863036 3.760129 2.668864 5.138369 4.522894 5.386443 2.918524 1.902677 0.000000 7.936127 6.561582 6.547736 7.469422 8.672039 8.862350 8.341011 5.884297 7.519351 9.561114 9.889339 5.333602 7.109367 5.285120 6.285460 4.560840 4.274809 2.642118 4.881361 5.247032 6.369117 4.697526 1.861487 2.638235 0.000000 7.000227 5.686585 5.985193 7.125801 8.165733 8.104624 7.225656 4.825666 7.419093 9.156806 9.078938 4.566898 5.967153 3.556647 6.203380 5.722164 6.022877 3.902178 6.527740 5.702765 7.459695 5.140451 1.860064 2.735518 2.746012 0.000000 6.757976 5.576101 6.088034 7.266652 8.154408 7.928737 6.843952 4.653274 7.685173 9.169739 8.824142 5.869262 7.518744 5.445026 7.192285 4.540831 5.282286 2.665426 4.661214 4.201341 6.337918 4.880901 1.862135 3.752899 2.675302 2.759668 0.000000 4.447282 3.138811 3.623402 4.875617 5.755800 5.576655 4.719068 2.260205 5.393454 6.793935 6.536320 3.576749 5.064982 3.260421 5.082967 3.805904 4.819405 2.661787 4.915789 3.258034 5.317176 3.148617 1.875673 2.593879 3.722629 2.738228 2.665330 0.000000 7.050731 5.828232 5.128223 5.484805 6.781427 7.449771 7.824242 5.765478 5.146966 7.386460 8.483168 2.223036 3.033803 2.854550 2.756906 6.027523 5.544526 5.445878 7.589241 6.812710 7.008531 4.491278 4.700273 2.910035 5.149857 4.686004 6.550617 4.908813 0.000000 7.572817 6.296010 5.838559 6.414815 7.667493 8.161356 8.214989 6.018059 6.226304 8.371503 9.192266 2.964482 3.784920 2.728814 3.987124 6.557637 6.143209 5.567493 7.967694 7.208963 7.786118 5.177003 4.376644 2.901627 4.729334 3.899435 6.148066 4.815289 1.314620 0.000000 7.588668 6.327967 5.515413 5.760872 7.142890 7.927106 8.419854 6.293108 5.265647 7.689801 8.983180 2.938603 4.034761 3.936659 2.837753 5.608972 4.754424 5.134814 7.048558 6.722916 6.550618 4.320753 4.743852 2.885360 4.805679 5.073840 6.590740 5.272143 1.318861 2.154820 0.000000 7.607536 6.525951 5.729542 5.871247 7.077418 7.839961 8.417444 6.601228 5.434000 7.545788 8.813953 2.903508 2.884441 3.516295 3.004638 7.104171 6.591494 6.706515 8.740850 7.871399 7.877572 5.454622 5.992278 4.215600 6.456893 5.853791 7.830901 6.041063 1.322358 2.154323 2.156725 0.000000 C7H5F17Sb2Te 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 0 778.1677543999998 AuxInfo=1/1/N:6,1,5,2,4,3;29,30,31,32,13,14,15,12;17;19;20;21;22;24;25;26;27;28;18;16;23/E:(2,3)(4,5);(2,3,4)(5,6,7);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;;;;;;;;;;;/rA:32C3C3C2C3C3C3HHHHHTeFFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1242969 0.1015416 0.0751845 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= 55278 NPrTT= 179732 LenC2= 42686 LenP2D= 90612. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 924 RedAO= T EigKep= 1.15D-05 NBF= 924 NBsUse= 924 1.00D-06 EigRej= -1.00D+00 NBFU= 924 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1039 1026 1036 1039 1039 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2714.80212335861 -2714.80212336 1 2.248588714768e+03 -1.577993193851e+04 6.061011310126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40262959652 LenY= 40261811540 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 9810 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= 650000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 52. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-13 1.01D-09 XBig12= 2.34D+02 5.52D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-13 1.01D-09 XBig12= 2.98D+01 6.06D-01. 96 vectors produced by pass 2 Test12= 1.08D-13 1.01D-09 XBig12= 3.71D-01 7.52D-02. 96 vectors produced by pass 3 Test12= 1.08D-13 1.01D-09 XBig12= 5.37D-03 9.56D-03. 96 vectors produced by pass 4 Test12= 1.08D-13 1.01D-09 XBig12= 5.04D-05 7.20D-04. 96 vectors produced by pass 5 Test12= 1.08D-13 1.01D-09 XBig12= 1.98D-07 3.12D-05. 83 vectors produced by pass 6 Test12= 1.08D-13 1.01D-09 XBig12= 5.55D-10 1.81D-06. 10 vectors produced by pass 7 Test12= 1.08D-13 1.01D-09 XBig12= 1.46D-12 7.61D-08. 3 vectors produced by pass 8 Test12= 1.08D-13 1.01D-09 XBig12= 6.36D-15 5.14D-09. 2 vectors produced by pass 9 Test12= 1.08D-13 1.01D-09 XBig12= 1.10D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 674 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.933 -26.840 316.704 -30.135 33.994 256.562 237.171 -15.231 336.794 -33.164 23.083 301.920 (Enter /home/kwy/g16/l716.exe) PT113678.100S 2021-11-24T17:38:37.000 -24.84555 -24.84491 -24.84441 -24.83346 -24.79961 -24.79879 -24.79567 -24.78856 -24.78377 -24.78373 -24.78313 -24.78234 -24.78180 -24.78114 -24.78084 -24.76266 -24.75906 -10.51822 -10.39196 -10.31373 -10.31288 -10.30309 -10.30302 -10.28009 -6.46611 -5.90174 -5.89869 -4.59018 -4.58884 -4.58192 -4.12408 -4.12135 -4.12086 -4.12005 -4.11780 -4.11666 -1.77303 -1.76747 -1.76287 -1.76091 -1.76052 -1.48463 -1.48433 -1.48151 -1.47992 -1.46125 -1.46073 -1.45853 -1.45796 -1.45765 -1.45460 -1.39760 -1.30674 -1.30593 -1.28681 -1.25668 -1.25026 -1.24781 -1.23359 -1.23056 -1.22860 -1.22359 -1.20250 -1.20161 -1.19603 -1.19385 -1.18812 -1.18382 -0.98222 -0.86193 -0.83569 -0.78369 -0.72878 -0.70408 -0.70151 -0.67220 -0.66519 -0.65715 -0.65680 -0.62739 -0.60193 -0.59193 -0.56711 -0.56199 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2.25342 2.25914 2.26620 2.26841 2.28308 2.28691 2.29792 2.30606 2.31710 2.32423 2.33110 2.34149 2.34675 2.35255 2.35433 2.35806 2.37092 2.37392 2.38669 2.39230 2.39274 2.39691 2.40694 2.42480 2.43129 2.46738 2.47357 2.48980 2.49173 2.49764 2.50733 2.51352 2.52704 2.55158 2.56733 2.57311 2.57741 2.58125 2.59658 2.60527 2.60913 2.61314 2.61990 2.62922 2.63247 2.63877 2.64222 2.64465 2.64885 2.66160 2.66556 2.66950 2.68370 2.69082 2.69712 2.72594 2.74448 2.75068 2.75523 2.76001 2.76847 2.77237 2.77729 2.78136 2.78637 2.79888 2.81014 2.82239 2.83275 2.84023 2.84327 2.86452 2.88246 2.89685 2.90232 2.91484 2.92453 2.92866 2.94049 2.94589 2.95919 2.97493 2.99051 3.00364 3.01627 3.02422 3.02506 3.04493 3.04723 3.06420 3.07067 3.08015 3.09377 3.09904 3.10903 3.11294 3.13267 3.15487 3.16033 3.16683 3.18001 3.18132 3.19160 3.19608 3.20015 3.21139 3.22018 3.22413 3.23492 3.24475 3.25011 3.25410 3.25685 3.26236 3.27568 3.28063 3.28339 3.28384 3.29340 3.29523 3.29903 3.30094 3.30413 3.31369 3.31730 3.32142 3.32310 3.32713 3.32784 3.33315 3.33896 3.34523 3.35047 3.35825 3.37569 3.37869 3.38574 3.39730 3.40460 3.41252 3.43056 3.43230 3.43912 3.44520 3.46679 3.47495 3.48220 3.48591 3.49090 3.50056 3.51180 3.51799 3.55636 3.56530 3.58368 3.60068 3.61741 3.63460 3.65385 3.66141 3.66517 3.69625 3.71659 3.77547 3.77984 3.79722 3.80419 3.81027 3.81510 3.82710 3.83341 3.86103 3.86862 3.87454 3.89829 3.90229 3.94089 3.94661 3.95700 3.97125 3.97271 3.98461 3.99478 4.01088 4.02867 4.03524 4.04351 4.06399 4.08653 4.10093 4.10818 4.11521 4.13829 4.14318 4.16025 4.16391 4.17669 4.17889 4.18911 4.20969 4.22363 4.23345 4.26832 4.29405 4.29690 4.32111 4.34605 4.36099 4.37216 4.40423 4.45003 4.49468 4.53122 4.53879 4.58470 4.61230 4.66572 4.76289 4.77631 4.86424 4.94171 4.96528 5.01924 5.15615 5.17218 5.19179 5.22042 5.23138 5.27348 5.39438 6.77001 6.79695 6.79954 6.80287 6.80638 6.80664 6.81241 6.81380 6.81396 6.81424 6.81504 6.81573 6.81803 6.81877 6.81967 6.82075 6.82812 6.82859 6.83070 6.83106 6.83212 6.83537 6.83666 6.83774 6.83814 6.83853 6.83976 6.84144 6.84204 6.84210 6.84355 6.84389 6.84660 6.84768 6.84950 6.85024 6.85120 6.85438 6.85478 6.85636 6.85834 6.85952 6.86041 6.86124 6.86207 6.86341 6.86584 6.86612 6.86650 6.86659 6.86700 6.86721 6.86753 6.86797 6.86839 6.86903 6.86919 6.86987 6.87060 6.87072 6.87181 6.87304 6.87391 6.87506 6.87633 6.87686 6.87730 6.87828 6.88129 6.88209 6.88407 6.88503 6.88628 6.88667 6.88752 6.88873 6.88983 6.89147 6.89372 6.89461 6.89560 6.89870 6.89962 6.90754 6.90781 6.91237 6.91382 6.91982 6.92065 6.92790 6.93195 6.93422 6.93600 6.94104 6.94584 6.94971 6.95099 6.95578 6.95861 6.96196 6.96396 6.96608 6.96716 6.97946 6.99189 6.99786 7.00066 7.00311 7.02548 7.03458 7.03585 7.06950 7.10694 7.27653 7.28058 7.38036 7.57038 7.57758 7.57914 8.23714 8.24209 8.24717 8.25077 8.25139 8.25351 8.25674 8.25698 8.25806 8.26014 8.26328 8.26402 8.26916 8.27198 8.27351 8.27702 8.27910 8.28106 8.28485 8.28708 8.29099 8.29620 8.29844 8.30105 8.30815 8.31527 8.32308 8.33509 8.33697 8.36484 8.36653 8.37968 8.39669 8.40793 8.41360 8.41630 8.41753 8.44272 8.45456 8.47081 8.47541 8.48503 8.49847 8.51743 8.52991 8.53863 8.54114 8.54400 8.54503 8.57361 8.58005 8.59408 8.59638 8.60515 8.60833 8.61943 8.63291 8.64332 8.64687 8.65257 8.65695 8.67433 8.68063 8.70018 8.70722 8.74311 8.75081 8.76430 8.76611 8.77066 8.79030 8.79325 8.80819 8.81230 8.81541 8.82551 8.83526 8.84752 8.85601 8.88872 8.91137 8.96348 8.97432 9.02014 9.03066 22.30591 22.54665 22.56871 22.74563 22.84050 22.89028 23.03678 38.83546 38.88264 38.91976 39.29007 39.31850 39.38074 39.39253 39.41067 39.41819 40.28410 40.32468 41.11658 56.97464 56.98975 56.99760 57.02365 57.04437 57.05353 57.06355 57.10157 57.15346 57.18327 57.22804 57.23037 57.26660 57.28602 57.28994 57.32835 57.40022 104.58792 112.90587 112.91672 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 C C C C C C H H H H H Te F F F Sb F F F F F F Sb F F F F F C F F F 0.047420 -0.209419 0.330070 -0.212621 0.048543 -0.221326 0.195981 0.226293 0.229361 0.196584 0.178341 1.222102 -0.331757 -0.418251 -0.434029 1.889490 -0.406875 -0.443630 -0.409749 -0.407940 -0.421415 -0.464073 1.890126 -0.457952 -0.403828 -0.416596 -0.406415 -0.427136 0.383847 -0.113047 -0.117033 -0.115064 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C Te F F F Sb F F F F F F Sb F F F F F C F F F 0.243401 0.016874 0.330070 0.016741 0.245127 -0.042985 1.222102 -0.331757 -0.418251 -0.434029 1.889490 -0.406875 -0.443630 -0.409749 -0.407940 -0.421415 -0.464073 1.890126 -0.457952 -0.403828 -0.416596 -0.406415 -0.427136 0.383847 -0.113047 -0.117033 -0.115064 0.00000 1.92224505e+00 5.88563597e+00 2.35627644e+00 2.23932548e+02 -2.68400778e+01 3.16704357e+02 -3.01349737e+01 3.39939317e+01 2.56562063e+02 -133.2060 -10.0187 -4.5318 -0.0006 -0.0004 -0.0003 2.5806 8.3518 22.9105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -133.1931 7.7725 22.7194 26.3064 27.9138 36.6852 38.0042 43.0959 50.2868 51.6927 56.8880 59.9757 65.9438 68.8371 78.4304 110.2493 114.0342 119.0647 123.0495 129.0083 149.4330 156.2676 164.1451 178.0425 191.8058 197.8129 199.2734 208.1058 217.6673 217.8224 250.9710 252.6815 254.1955 254.9637 256.7835 271.4603 274.4651 279.3942 283.0285 285.5425 291.4047 298.8595 323.6645 407.4913 423.6383 453.5815 469.5873 530.4040 539.4354 543.2658 554.7467 562.3971 566.3223 575.5549 577.5411 606.8942 635.2432 640.8870 656.2906 672.3071 677.0651 678.7150 683.2285 692.4271 695.5719 713.4786 752.5881 869.1212 877.9893 957.2720 996.7818 1006.5793 1040.0110 1079.6789 1085.6231 1140.8629 1142.6838 1208.3632 1215.2465 1234.5743 1303.8205 1385.0561 1502.9944 1509.1893 1773.0276 3209.1652 3212.3516 3238.2106 3252.3639 3258.4655 6.4804 15.6570 11.2057 15.5958 13.4408 13.3511 14.6307 10.7099 21.1059 9.8249 12.4145 6.7231 18.8987 12.7840 9.3533 18.3587 19.7242 5.3664 24.1492 16.1300 18.2460 18.9303 18.9533 18.8766 20.5547 19.6070 19.2914 22.7750 20.3905 19.9035 20.9634 21.5659 23.0651 22.3330 22.9619 18.6565 20.5357 23.5323 22.7817 20.3116 23.4280 20.3207 20.5358 3.9262 2.9282 4.8616 18.8591 18.6329 17.9565 17.6263 16.5525 9.1391 15.3511 1.4472 3.3627 7.1720 19.4962 19.3880 18.8541 20.9792 20.0055 20.9115 20.8106 22.3963 20.1347 1.2256 15.1652 5.5763 1.2821 1.3079 1.4033 1.9069 1.4366 5.4680 4.6851 1.2363 1.2107 13.3205 2.3100 13.2901 1.4296 3.3672 3.1598 3.3717 8.7610 1.0890 1.0889 1.0954 1.0969 1.0979 0.0677 0.0006 0.0034 0.0064 0.0062 0.0106 0.0125 0.0117 0.0314 0.0155 0.0237 0.0142 0.0484 0.0357 0.0339 0.1315 0.1511 0.0448 0.2154 0.1582 0.2401 0.2724 0.3009 0.3526 0.4455 0.4520 0.4513 0.5811 0.5692 0.5564 0.7780 0.8113 0.8781 0.8554 0.8921 0.8100 0.9115 1.0823 1.0752 0.9757 1.1721 1.0694 1.2675 0.3841 0.3096 0.5893 2.4502 3.0885 3.0786 3.0650 3.0013 1.7031 2.9008 0.2825 0.6608 1.5564 4.6353 4.6919 4.7846 5.5870 5.4033 5.6756 5.7236 6.3267 5.7396 0.3676 5.0607 2.4817 0.5823 0.7061 0.8215 1.1383 0.9155 3.7555 3.2533 0.9480 0.9314 11.4595 2.0100 11.9347 1.4319 3.8059 4.2056 4.5246 16.2269 6.6080 6.6206 6.7674 6.8360 6.8683 99.6345 2.4189 2.9153 0.7070 1.5084 1.9844 2.4700 1.6996 2.6259 2.4173 2.7239 0.3617 15.9218 1.1171 32.8131 0.4207 0.8847 3.3690 0.4429 1.0699 0.0878 1.2488 1.6808 1.0375 21.3964 32.9578 34.1600 184.7251 105.2104 55.2934 49.9804 55.7856 35.0527 80.8411 19.2769 4.3546 37.3542 5.9304 24.8340 29.5275 53.1276 17.5329 67.6168 15.2012 0.8912 17.6809 116.1182 144.9685 15.8171 31.3454 247.1217 78.1687 44.6074 6.0016 26.6951 184.7219 92.3094 149.9252 170.2679 153.0508 258.1445 56.7674 91.2453 119.3234 269.0994 225.3984 97.0749 303.2281 1.6581 0.9853 10.8986 87.7028 8.7255 849.5657 304.6117 29.7617 4.6413 388.8915 48.3057 368.2152 23.8797 235.3375 14.3667 46.8945 40.9064 28.7269 4.5178 17.8331 170.5328 112.2833 -0.04 -0.03 -0.03 0.27 -0.07 0.07 0.42 -0.15 0.10 0.27 -0.10 0.07 -0.03 -0.05 -0.03 -0.15 -0.02 -0.07 -0.17 0.00 -0.07 0.36 -0.08 0.12 0.39 -0.12 0.11 -0.15 -0.04 -0.08 -0.37 0.02 -0.15 -0.02 0.03 0.01 -0.02 0.01 0.01 -0.08 0.05 0.02 -0.02 0.01 0.01 -0.01 -0.00 -0.01 -0.07 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 -0.00 0.02 0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.06 -0.09 -0.00 0.01 -0.00 0.01 0.03 0.01 0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.03 0.02 0.02 -0.02 0.01 0.01 -0.03 0.02 0.02 0.10 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