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 FOpt #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(maxstep=10,notrust,GDIIS) freq 778.1677543999998 0 1 AuxInfo=1/1/N:6,1,5,2,4,3,29,30,31,32,13,14,15,24,12;17;19;20;21;22;25;26;27;28;18;23;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFSb6FF2FFFFSb6F2FFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s12s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/TZ_solv/Sb2F11_CF3_Ph_RC.log chk=Sb2F11_CF3_Ph_RC.chk #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(maxstep=10,notru 1/8=10,9=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=1,72=21,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=10,9=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 1/8=10,9=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 1 1 1 2 2 3 3 4 4 5 5 6 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 5 9 6 10 11 13 14 15 24 29 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 1.3853 1.3864 1.0827 1.3848 1.0803 1.3853 2.0699 1.3849 1.0802 1.3871 1.0828 1.0833 1.856 1.8906 1.8909 2.1816 2.2395 1.8592 2.1491 1.8599 1.8695 1.8587 1.8762 1.9753 2.026 1.8532 1.8582 1.8492 1.8582 1.3039 1.3044 1.3123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 24 17 17 17 17 18 18 18 19 19 20 20 21 16 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 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 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 12 5 9 9 6 10 10 5 11 11 13 14 15 24 14 15 29 24 29 24 29 29 18 19 21 22 19 20 22 20 21 21 22 22 23 24 25 27 28 25 26 28 26 27 27 28 28 23 30 31 32 31 32 32 120.3689 119.1067 120.5179 116.9553 121.0591 121.9809 124.4693 117.9384 117.5719 116.9709 121.8775 121.138 120.3433 119.1268 120.5192 120.8837 119.5701 119.5388 99.4578 93.2791 93.4194 88.5849 89.4326 89.5716 94.0141 86.3328 88.1715 93.7267 85.2898 78.0666 83.9285 90.2809 97.3283 89.1465 84.0492 83.3237 83.5859 89.5475 97.2513 95.3896 88.2867 95.0942 151.1638 84.2356 86.0035 90.0992 87.0905 84.3454 87.9293 84.4345 92.9435 95.5854 97.7373 92.456 95.0037 154.6705 108.8813 108.4486 106.2324 111.2662 110.962 110.8704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 -2 193.4719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 188.0426 186.6985 167.2522 181.2568 179.4274 172.1649 174.3348 173.094 181.3569 183.785 180.1059 178.8397 181.3332 192.3744 180.2973 180.3007 190.5972 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 2 4 4 4 4 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 14 15 29 13 13 13 14 14 14 15 15 15 24 24 24 17 19 20 22 16 16 16 16 18 25 26 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 12 12 29 29 29 29 29 29 5 5 5 5 6 6 6 6 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 18 23 23 23 23 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 24 13 14 15 24 30 31 32 30 31 32 6 10 6 10 1 11 1 11 23 23 23 23 30 31 32 30 31 32 30 31 32 30 31 32 23 23 23 23 24 25 27 28 12 12 12 12 0.1831 -179.0383 179.2601 0.0387 0.2429 179.2471 -178.821 0.1831 -0.914 177.4005 178.2997 -3.3858 1.1545 -177.5189 -177.1657 4.1609 -99.4895 -9.5188 170.3753 76.7256 78.9429 168.9136 -11.1923 -104.842 9.2885 127.1252 -112.9126 -164.9059 -47.0692 72.8931 -0.6653 -179.4802 178.0185 -0.7963 0.0093 -178.9952 178.8076 -0.1969 -80.8849 12.4928 -174.2203 101.3964 110.3428 -128.4463 -9.2193 21.0402 142.2511 -98.5218 -160.4195 -39.2086 80.0185 -65.5968 55.6141 174.8411 135.4357 -133.645 -43.404 45.6143 -32.5232 -117.2318 147.1761 52.171 133.9775 -139.4851 -46.3199 46.3515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1071 A 924 A 1580 1071 4874.0663537165 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= 43866 LenP2D= 93635. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 924 RedAO= T EigKep= 7.93D-06 NBF= 924 NBsUse= 924 1.00D-06 EigRej= -1.00D+00 NBFU= 924 Berny optimization. local minimum Step number 21 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00153 0.00197 0.00281 0.00605 0.01013 0.01234 0.01984 0.02259 0.02272 0.02277 0.02284 0.02285 0.02296 0.02361 0.02465 0.02711 0.04164 0.05524 0.05697 0.06023 0.06635 0.07652 0.09530 0.09793 0.10018 0.10139 0.10674 0.10904 0.10930 0.11725 0.11978 0.12242 0.12484 0.12721 0.12780 0.12868 0.13212 0.13755 0.15314 0.15930 0.16000 0.16002 0.16009 0.16105 0.16254 0.18046 0.19481 0.19929 0.20455 0.20751 0.21190 0.22002 0.22075 0.23403 0.23824 0.24553 0.24604 0.24881 0.24944 0.25017 0.25357 0.25606 0.26035 0.26591 0.26973 0.26988 0.27063 0.27141 0.27523 0.27620 0.27904 0.29095 0.30259 0.32980 0.35598 0.35660 0.35672 0.35999 0.36078 0.43209 0.43735 0.46915 0.47984 0.48211 0.48410 0.49635 0.62905 0.66030 0.66890 1 2 0.00028505 0.00000027 0.00000017 0.00000015 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 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 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 2.61807 2.62270 2.04571 2.61794 2.04148 2.61808 3.91181 2.61810 2.04098 2.62234 2.04575 2.04675 3.49151 3.57898 3.58491 4.42266 4.27172 3.53016 3.96713 3.53078 3.52786 3.52148 3.53611 3.78695 3.70513 3.51292 3.51509 3.51304 3.51286 2.45622 2.45673 2.46682 2.10067 2.07806 2.10445 2.03587 2.11195 2.13536 2.18147 2.05216 2.04895 2.03532 2.13469 2.11317 2.10122 2.07755 2.10438 2.11161 2.08564 2.08591 1.79663 1.63471 1.63337 1.48924 1.54914 1.54674 1.68320 1.49894 1.53317 1.67081 1.49506 1.31714 1.46965 1.56081 1.66712 1.55806 1.47164 1.48312 1.48273 1.56318 1.66833 1.66329 1.56589 1.66046 2.65273 1.48121 1.48959 1.53631 1.51186 1.50690 1.57862 1.51682 1.63710 1.62239 1.68701 1.63553 1.62006 2.78578 1.88868 1.88513 1.83422 1.95370 1.94817 1.94789 3.47983 3.28588 3.26808 2.95278 3.13677 3.11887 3.05984 3.01752 3.00144 3.16188 3.22665 3.12369 3.14052 3.13997 3.32748 3.15159 3.13916 3.24762 0.00283 -3.14099 -3.14144 -0.00208 0.00399 3.13866 -3.13488 -0.00021 -0.01726 3.08591 3.12659 -0.05343 0.02346 -3.11751 -3.07978 0.06244 -1.74935 -0.18612 2.97337 1.30718 1.35679 2.92002 -0.20367 -1.86987 0.16809 2.20805 -1.97174 -2.82706 -0.78710 1.31630 -0.01527 3.13466 3.12571 -0.00755 0.00255 -3.13213 3.13567 0.00100 -1.37723 0.26376 -3.00290 1.81425 1.95914 -2.20573 -0.12433 0.41441 2.53272 -1.66907 -2.78610 -0.66779 1.41361 -1.09187 1.02643 3.10783 2.38195 -2.33042 -0.75857 0.81505 -0.57308 -2.08684 2.57094 0.94873 2.40888 -2.37945 -0.74271 0.89249 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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-0.00011 -0.00022 0.00007 0.00005 0.00007 0.00006 0.00004 0.00005 0.00007 0.00005 0.00006 0.00007 0.00005 0.00007 -0.00054 -0.00053 -0.00054 -0.00053 0.00061 0.00056 0.00063 0.00066 -0.00005 -0.00003 -0.00007 -0.00009 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00008 -0.00005 -0.00002 0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00008 0.00000 0.00005 0.00003 -0.00003 -0.00001 -0.00000 -0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00014 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00006 0.00003 0.00002 -0.00000 0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00005 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00004 0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00005 -0.00003 -0.00006 -0.00005 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00004 -0.00005 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00024 -0.00026 -0.00025 -0.00024 0.00005 0.00004 0.00005 0.00003 0.00002 0.00002 0.00006 0.00005 0.00006 0.00006 0.00005 0.00005 -0.00063 -0.00061 -0.00060 -0.00063 0.00063 0.00064 0.00061 0.00060 0.00006 0.00011 0.00011 0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00003 0.00032 0.00007 -0.00002 0.00018 -0.00001 0.00000 -0.00002 -0.00000 -0.00019 -0.00008 0.00002 0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00006 0.00000 -0.00003 0.00005 -0.00001 0.00005 -0.00006 -0.00007 0.00003 0.00011 -0.00005 -0.00005 0.00002 0.00006 -0.00001 -0.00002 -0.00010 0.00000 -0.00001 -0.00001 0.00009 -0.00003 0.00003 0.00025 0.00002 0.00007 0.00004 0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 0.00029 -0.00010 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00007 -0.00001 -0.00005 -0.00015 0.00001 0.00001 0.00001 0.00006 0.00009 -0.00011 0.00002 0.00004 -0.00003 -0.00003 0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00000 0.00002 0.00004 -0.00018 -0.00014 -0.00018 -0.00020 -0.00023 -0.00018 -0.00022 -0.00024 -0.00009 -0.00011 -0.00005 -0.00010 -0.00013 -0.00007 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00041 -0.00036 -0.00046 0.00013 0.00010 0.00012 0.00008 0.00005 0.00008 0.00013 0.00010 0.00012 0.00013 0.00010 0.00012 -0.00117 -0.00113 -0.00114 -0.00116 0.00124 0.00121 0.00125 0.00126 0.00001 0.00007 0.00004 -0.00001 2.61807 2.62270 2.04572 2.61794 2.04148 2.61807 3.91179 2.61809 2.04099 2.62234 2.04575 2.04675 3.49149 3.57900 3.58489 4.42299 4.27179 3.53014 3.96731 3.53077 3.52786 3.52146 3.53610 3.78676 3.70505 3.51294 3.51511 3.51306 3.51288 2.45619 2.45675 2.46679 2.10067 2.07806 2.10445 2.03588 2.11194 2.13536 2.18146 2.05218 2.04894 2.03533 2.13469 2.11316 2.10122 2.07755 2.10439 2.11161 2.08564 2.08591 1.79666 1.63465 1.63337 1.48921 1.54919 1.54673 1.68325 1.49887 1.53310 1.67083 1.49517 1.31709 1.46960 1.56084 1.66718 1.55804 1.47163 1.48302 1.48273 1.56316 1.66832 1.66338 1.56586 1.66049 2.65298 1.48123 1.48966 1.53635 1.51187 1.50694 1.57861 1.51684 1.63707 1.62235 1.68696 1.63548 1.62005 2.78607 1.88858 1.88513 1.83425 1.95373 1.94821 1.94789 3.47990 3.28587 3.26802 2.95262 3.13678 3.11888 3.05984 3.01759 3.00153 3.16177 3.22667 3.12372 3.14049 3.13994 3.32749 3.15156 3.13915 3.24756 0.00281 -3.14100 -3.14145 -0.00208 0.00399 3.13867 -3.13489 -0.00022 -0.01723 3.08589 3.12662 -0.05345 0.02343 -3.11752 -3.07975 0.06248 -1.74954 -0.18626 2.97320 1.30698 1.35656 2.91983 -0.20389 -1.87011 0.16801 2.20794 -1.97179 -2.82716 -0.78723 1.31623 -0.01526 3.13467 3.12570 -0.00756 0.00255 -3.13213 3.13568 0.00100 -1.37759 0.26335 -3.00326 1.81379 1.95927 -2.20564 -0.12422 0.41450 2.53278 -1.66899 -2.78597 -0.66769 1.41373 -1.09174 1.02654 3.10796 2.38078 -2.33156 -0.75971 0.81389 -0.57185 -2.08563 2.57219 0.94999 2.40889 -2.37937 -0.74267 0.89248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001382 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.730236e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 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 5 9 6 10 11 13 14 15 24 29 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 1.3854 1.3879 1.0825 1.3854 1.0803 1.3854 2.07 1.3854 1.08 1.3877 1.0826 1.0831 1.8476 1.8939 1.8971 2.3404 2.2605 1.8681 2.0993 1.8684 1.8669 1.8635 1.8712 2.004 1.9607 1.859 1.8601 1.859 1.8589 1.2998 1.3 1.3054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 24 17 17 17 17 18 18 18 19 19 20 20 21 16 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 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 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 12 5 9 9 6 10 10 5 11 11 13 14 15 24 14 15 29 24 29 24 29 29 18 19 21 22 19 20 22 20 21 21 22 22 23 24 25 27 28 25 26 28 26 27 27 28 28 23 30 31 32 31 32 32 120.3596 119.0642 120.5761 116.6469 121.0058 122.3472 124.989 117.5804 117.396 116.6153 122.3089 121.0758 120.3912 119.0348 120.5722 120.9866 119.4984 119.5138 102.9395 93.662 93.585 85.3274 88.7589 88.6214 96.4401 85.8827 87.844 95.7303 85.6606 75.4666 84.205 89.4281 95.5187 89.2702 84.3188 84.9767 84.954 89.5635 95.5884 95.2998 89.719 95.1376 151.9903 84.8672 85.3469 88.0241 86.6229 86.3391 90.4484 86.9072 93.799 92.956 96.6584 93.7088 92.8227 159.6134 108.2132 108.0102 105.0929 111.9389 111.6222 111.6058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 -2 199.3796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.2668 187.2469 169.1817 179.7237 178.6983 175.3156 172.8914 171.9699 181.1622 184.8736 178.9742 179.9386 179.9069 190.6505 180.5729 179.8605 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 2 4 4 4 4 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 14 15 29 13 13 13 14 14 14 15 15 15 24 24 24 17 19 20 22 16 16 16 16 18 25 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 12 12 29 29 29 29 29 29 5 5 5 5 6 6 6 6 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 18 23 23 23 23 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 24 13 14 15 24 30 31 32 30 31 32 6 10 6 10 1 11 1 11 23 23 23 23 30 31 32 30 31 32 30 31 32 30 31 32 23 23 23 23 24 25 27 28 12 12 12 0.1623 -179.9653 -179.9914 -0.119 0.2284 179.8322 -179.6156 -0.0118 -0.9892 176.8094 179.1403 -3.0611 1.3439 -178.6203 -176.4583 3.5774 -100.2306 -10.6641 170.3618 74.8958 77.7381 167.3046 -11.6695 -107.1355 9.631 126.512 -112.9721 -161.9786 -45.0976 75.4183 -0.8746 179.6029 179.09 -0.4324 0.1459 -179.4578 179.6609 0.0572 -78.9094 15.1122 -172.0537 103.9488 112.2507 -126.3792 -7.1238 23.7441 145.1142 -95.6304 -159.6316 -38.2615 80.9939 -62.5597 58.8104 178.0658 136.4757 -133.5235 -43.4629 46.6987 -32.8353 -119.5672 147.3042 54.3581 138.0187 -136.3324 -42.5542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0458341207 PCM UFF Total charges None On-the-fly selection 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:6,1,5,2,4,3,29,30,31,32,13,14,15,24,12;17;19;20;21;22;25;26;27;28;18;23;16/E:(2,3)(4,5)(8,9,10)(11,12,13,14);;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTeFFFSb6FF2FFFFSb6F2FFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s12s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.385306 0.000000 2.361303 1.384758 0.000000 2.798358 2.451148 1.385330 0.000000 2.412557 2.798793 2.361638 1.384895 0.000000 1.386438 2.404850 2.714216 2.404739 1.387076 0.000000 1.082697 2.133187 3.347148 3.880923 3.394146 2.149179 0.000000 2.151782 1.080256 2.160802 3.427669 3.878905 3.389584 2.469384 0.000000 3.878190 3.426705 2.160239 1.080231 2.152209 3.389978 4.960600 4.315827 0.000000 3.394157 3.881491 3.347759 2.133125 1.082807 2.149861 4.289188 4.961531 2.470658 0.000000 2.139662 3.382336 3.797489 3.381993 2.139902 1.083312 2.470859 4.280799 4.281123 2.471063 0.000000 4.275002 2.981274 2.069918 2.976278 4.271277 4.783248 5.113936 3.066572 3.056386 5.108638 5.866538 0.000000 4.974452 3.837916 2.998653 3.618612 4.807722 5.371878 5.792752 3.959210 3.581997 5.537118 6.398428 1.856013 0.000000 4.270124 2.914734 2.882091 4.191407 5.211254 5.239252 4.769505 2.334786 4.628521 6.214100 6.262072 1.890557 2.636189 0.000000 5.222903 4.198786 2.885623 2.915064 4.276816 5.250942 6.225499 4.633140 2.316868 4.772901 6.273826 1.890865 2.639635 3.774962 0.000000 4.991641 4.804721 4.387281 4.175293 4.404213 4.805064 5.643805 5.340979 4.297237 4.694561 5.352034 5.184072 6.803520 6.178114 4.896296 0.000000 6.762026 6.395977 5.786205 5.553575 5.989378 6.574874 7.448610 6.840745 5.378684 6.161563 7.149559 6.065110 7.712308 7.213218 5.428214 1.859249 0.000000 5.279598 4.684346 4.479618 4.895838 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3.156383 3.886784 4.582008 2.675275 5.125698 3.756359 5.438720 2.977868 1.960671 0.000000 6.896797 5.895663 5.568977 6.274054 7.222014 7.494156 7.411230 5.670569 6.338845 7.943027 8.385327 4.752025 6.472693 5.091307 5.124724 4.466143 4.232007 2.620536 5.138431 5.101255 6.239311 4.188488 1.858956 2.614289 0.000000 5.914501 4.851203 5.082448 6.240497 7.083064 6.939305 6.137891 4.172295 6.668934 8.041505 7.821710 4.389868 5.924413 3.662561 5.684027 5.777649 6.302911 3.860801 6.326558 5.492207 7.562918 5.470420 1.860103 2.713172 2.715495 0.000000 6.530333 5.897851 6.142606 6.935545 7.470896 7.284116 6.686515 5.552118 7.360105 8.253296 7.954836 6.082067 7.874617 5.904540 6.864331 4.679292 4.997444 2.686067 4.449391 4.753322 6.504752 5.274818 1.859021 3.812347 2.695942 2.778101 0.000000 3.871160 3.280777 3.802402 4.724545 5.137122 4.766321 4.042751 2.986236 5.404286 6.050774 5.488094 4.318247 5.996738 4.038744 5.421289 4.041045 5.236386 2.651908 4.389803 3.148112 5.657852 4.258284 1.858925 2.628031 3.703548 2.713471 2.692939 0.000000 6.378788 5.031304 4.268656 5.077461 6.415129 6.963357 7.120463 4.827529 4.910234 7.178302 8.043431 2.260497 3.075792 2.893895 2.838966 6.241121 6.503694 5.263206 7.721987 6.319287 7.507243 4.755755 4.360533 2.816382 4.056673 4.111516 6.098867 5.249561 0.000000 6.585903 5.215532 4.773370 5.804887 7.054744 7.383016 7.167341 4.754511 5.832185 7.920587 8.443875 2.938693 3.856375 2.750461 3.980968 6.659278 6.947249 5.311997 7.916915 6.628663 8.129281 5.436364 3.964324 2.898785 3.741684 3.216924 5.545466 4.925234 1.299776 0.000000 6.878187 5.613718 4.712695 5.285604 6.619364 7.304687 7.682935 5.554534 4.952425 7.267904 8.361634 2.935508 3.978331 3.957711 2.789095 5.677916 5.614212 4.788431 7.178485 6.133195 6.920999 4.195296 4.239915 2.840104 3.490092 4.405477 5.882710 5.425002 1.300045 2.154574 0.000000 7.116117 5.778714 4.949194 5.659570 7.020671 7.645722 7.880374 5.599316 5.380965 7.726715 8.726178 2.889734 2.872261 3.469144 3.233644 7.342484 7.580666 6.523105 8.912234 7.393372 8.451423 5.719212 5.656881 4.059661 5.306738 5.272299 7.390246 6.450320 1.305383 2.154962 2.154975 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)(8,9,10)(11,12,13);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.5;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTe5FFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1444020 0.0945572 0.0761619 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= 1028 1028 1028 1028 1028 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= 43641 LenP2D= 92981. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 924 RedAO= T EigKep= 7.98D-06 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 52. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1027 1027 1027 1027 1027 MxSgAt= 32 MxSgA2= 32. 1 2.28261016e+00 2.43192541e+00 1.03577264e+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 -0.000001165 0.000384975 0.000629396 -0.000536364 0.001036277 0.000005672 0.001012318 -0.000369451 0.000269196 -0.000189744 0.000632791 -0.000992947 0.000320471 -0.000220358 -0.000429922 0.000428261 -0.000480977 0.000193278 -0.000368228 -0.000188916 0.000031888 -0.000109649 -0.000634759 0.000515877 -0.000151911 -0.000896592 0.000326839 -0.000412933 -0.000156553 0.000047815 -0.000261787 -0.000089144 0.000014611 -0.003933586 -0.005092462 0.002011469 -0.000484480 0.000091874 -0.000398730 -0.000798367 0.001077207 0.000949806 0.001095532 -0.000080199 -0.002286636 -0.011108539 -0.003818085 0.004427536 0.001518367 0.001471984 -0.001934239 0.002834240 -0.001050999 -0.001226458 0.002454450 0.001308357 0.000309529 0.002655158 0.001209913 -0.001080928 0.001655529 0.000279128 -0.000726120 0.002937696 0.001273231 -0.001004300 -0.007223565 -0.007450904 -0.000622054 0.004557228 0.005773477 0.001324761 0.001153083 0.001419742 -0.000873540 0.000121808 0.001205045 0.000523939 0.001652679 0.001536519 0.000384745 0.001743901 0.001657613 0.000011482 -0.004248412 0.000075381 -0.001850879 0.000638398 -0.000110103 0.000539781 0.000720911 -0.000184278 -0.000074431 0.002328701 0.000390266 0.000983565 0.011108539 0.002238554 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -2714.84374481699 -2714.84374588022 -0.000001063223 -2714.84374588915 -0.000000008937 -2714.84374589694 -0.000000007786 -2714.84374589763 -0.000000000687 -2714.84374589774 -0.000000000116 -2714.84374590 6 2.248809610223e+03 -1.593532892165e+04 6.137062169934e+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) PT238581.800S 2021-11-24T18:56:04.000 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 -0.087769 -0.234569 0.198292 -0.258120 -0.080850 -0.107640 0.163845 0.180116 0.178876 0.163801 0.160346 1.348653 -0.323626 -0.356847 -0.360061 1.871887 -0.404815 -0.444564 -0.406430 -0.406376 -0.423570 -0.421049 1.914355 -0.460374 -0.385287 -0.402047 -0.395146 -0.387824 0.417609 -0.082068 -0.082318 -0.086431 -0.00000 -24.87743 -24.87718 -24.87646 -24.83286 -24.82248 -24.82243 -24.80000 -24.79845 -24.78958 -24.78897 -24.78735 -24.78711 -24.77826 -24.77715 -24.77574 -24.77546 -24.77527 -10.56185 -10.32278 -10.28087 -10.28057 -10.26493 -10.26324 -10.26304 -6.51070 -5.90815 -5.89167 -4.63642 -4.63378 -4.62623 -4.12990 -4.12855 -4.12569 -4.11504 -4.10993 -4.10978 -1.82035 -1.81305 -1.80792 -1.80728 -1.80539 -1.49086 -1.48999 -1.47451 -1.47341 -1.46800 -1.46608 -1.46461 -1.45152 -1.45141 -1.44705 -1.43458 -1.34314 -1.34230 -1.28833 -1.27828 -1.26504 -1.24670 -1.24435 -1.24207 -1.23156 -1.23144 -1.21823 -1.21763 -1.20485 -1.19437 -1.19141 -1.17498 -0.93829 -0.83832 -0.81923 -0.80449 -0.76135 -0.70578 -0.69118 -0.69101 -0.68087 -0.67232 -0.66284 -0.64216 -0.60149 -0.59002 -0.58201 -0.57998 -0.56053 -0.55718 -0.55679 -0.54792 -0.54378 -0.54196 -0.53508 -0.53101 -0.52837 -0.51956 -0.51800 -0.51638 -0.50950 -0.50785 -0.50480 -0.49993 -0.49854 -0.49458 -0.49045 -0.48426 -0.48221 -0.48057 -0.47757 -0.47511 -0.47280 -0.47101 -0.46887 -0.46460 -0.46392 -0.46360 -0.46240 -0.46167 -0.45883 -0.45323 -0.45198 -0.45026 -0.44988 -0.44930 -0.44784 -0.44683 -0.44375 -0.44239 -0.43703 -0.43615 -0.43080 -0.42324 -0.40224 -0.39946 -0.39130 -0.32077 -0.30845 -0.15368 -0.11767 -0.09288 -0.07612 -0.04462 -0.02870 -0.02287 0.04217 0.05232 0.06399 0.06608 0.07142 0.07427 0.08064 0.08368 0.09890 0.10204 0.10811 0.11150 0.11687 0.11895 0.13049 0.13375 0.13753 0.14102 0.15272 0.16469 0.17119 0.17810 0.18449 0.19027 0.19092 0.19628 0.20779 0.21133 0.21658 0.22176 0.22480 0.22636 0.23941 0.24179 0.24636 0.25263 0.25632 0.26188 0.27169 0.27650 0.28073 0.29441 0.29857 0.30813 0.31447 0.31514 0.32353 0.33174 0.33698 0.34119 0.34794 0.35431 0.35903 0.36282 0.37295 0.38014 0.39282 0.39900 0.40747 0.41056 0.41725 0.41970 0.42739 0.42950 0.43753 0.45309 0.45970 0.46206 0.46605 0.47611 0.47858 0.48566 0.48617 0.49736 0.50128 0.51145 0.51458 0.52301 0.52603 0.53951 0.54377 0.54752 0.55091 0.55987 0.56204 0.57295 0.57761 0.58209 0.58664 0.58975 0.59408 0.60222 0.60329 0.61045 0.61568 0.61924 0.62052 0.62874 0.63232 0.64404 0.64578 0.65261 0.65569 0.66660 0.67112 0.67453 0.68313 0.68643 0.69465 0.69591 0.70361 0.70957 0.71161 0.72011 0.72111 0.72371 0.72671 0.73417 0.73721 0.73964 0.74712 0.74870 0.75121 0.75805 0.76045 0.76338 0.77018 0.77094 0.77454 0.78428 0.78805 0.79016 0.79457 0.80123 0.80763 0.81107 0.81209 0.81992 0.82746 0.83166 0.83521 0.83804 0.84560 0.85076 0.85449 0.85957 0.86575 0.86850 0.87816 0.88386 0.89167 0.89777 0.91591 0.92119 0.92633 0.93599 0.94854 0.95650 0.96790 0.97040 0.98706 0.99273 0.99724 1.00627 1.01228 1.01935 1.02739 1.03279 1.03407 1.04223 1.05100 1.05439 1.06381 1.06874 1.07722 1.08084 1.08780 1.09397 1.09559 1.10600 1.11264 1.13056 1.14145 1.14864 1.15432 1.15572 1.16153 1.17342 1.18605 1.19490 1.19537 1.20271 1.20871 1.21177 1.21612 1.22965 1.23343 1.23803 1.24567 1.25010 1.26433 1.26805 1.28258 1.28617 1.29135 1.29687 1.30187 1.31027 1.32594 1.33281 1.33648 1.34359 1.34732 1.36768 1.37158 1.37857 1.39623 1.41825 1.42709 1.43060 1.43744 1.45803 1.46508 1.47426 1.48379 1.50464 1.51899 1.52646 1.53067 1.54479 1.57601 1.58313 1.59037 1.59889 1.62286 1.64271 1.66300 1.66850 1.68450 1.69973 1.70432 1.71468 1.72237 1.73567 1.78262 1.78917 1.81077 1.84309 1.84988 1.86726 1.87552 1.88027 1.88368 1.90011 1.90348 1.90823 1.91195 1.92737 1.92888 1.93236 1.93492 1.93901 1.94261 1.94378 1.94730 1.95182 1.95603 1.96194 1.96603 1.96886 1.97065 1.97530 1.98152 1.98559 1.99101 1.99734 1.99922 2.00477 2.00739 2.01190 2.02447 2.02711 2.04356 2.05275 2.05387 2.06106 2.06266 2.07426 2.08424 2.10106 2.10824 2.11150 2.12546 2.12705 2.13136 2.14496 2.15231 2.15879 2.18143 2.19131 2.20701 2.21440 2.21785 2.22094 2.22932 2.23693 2.24494 2.25548 2.26117 2.26408 2.26808 2.27347 2.28210 2.29715 2.30699 2.31338 2.31582 2.32991 2.33136 2.33736 2.35344 2.35712 2.36203 2.36733 2.37272 2.38141 2.38553 2.39046 2.39367 2.40221 2.42225 2.43472 2.44505 2.46100 2.46906 2.49038 2.51006 2.51456 2.52583 2.53504 2.55086 2.56182 2.57706 2.58521 2.58857 2.59353 2.59838 2.60244 2.61510 2.62415 2.63231 2.63924 2.64253 2.64939 2.65641 2.66421 2.66755 2.67663 2.68073 2.68664 2.69098 2.69879 2.71198 2.72370 2.72827 2.73544 2.75371 2.76046 2.76627 2.77096 2.78550 2.79234 2.80579 2.80906 2.81137 2.81673 2.84286 2.85437 2.86275 2.87766 2.89336 2.90061 2.90303 2.90519 2.93186 2.95187 2.96361 2.97343 2.98387 2.98597 3.00852 3.01033 3.01748 3.04518 3.05259 3.06489 3.07140 3.07694 3.09641 3.09780 3.11012 3.11870 3.12950 3.13841 3.14306 3.14756 3.15717 3.16367 3.17316 3.18554 3.18941 3.20066 3.21848 3.21980 3.22937 3.23388 3.23701 3.24515 3.25513 3.26125 3.26459 3.26962 3.28034 3.28307 3.29461 3.29655 3.30229 3.30572 3.30797 3.31588 3.31855 3.32448 3.33337 3.33756 3.34195 3.34631 3.35416 3.35893 3.36657 3.37950 3.38723 3.38802 3.39735 3.40271 3.41459 3.42900 3.43617 3.44001 3.44962 3.45204 3.46101 3.46684 3.47340 3.48968 3.49734 3.50822 3.51539 3.52738 3.52900 3.54483 3.56510 3.56716 3.61709 3.63577 3.65322 3.65618 3.67305 3.68800 3.71908 3.72745 3.74252 3.74662 3.76976 3.77558 3.78746 3.79897 3.81411 3.82663 3.84962 3.86517 3.87869 3.88717 3.89690 3.91067 3.92317 3.94676 3.95948 3.97103 3.98187 4.00104 4.00735 4.03219 4.03634 4.05188 4.08662 4.10200 4.10582 4.12734 4.13417 4.15202 4.16781 4.17741 4.17983 4.18703 4.20279 4.20561 4.20850 4.21955 4.22913 4.23827 4.24834 4.25676 4.29496 4.30910 4.32272 4.32623 4.34735 4.36420 4.38691 4.39803 4.43279 4.60447 4.62789 4.63837 4.65201 4.72088 4.72730 4.80988 4.84342 4.88460 4.94234 5.13614 5.15603 5.17258 5.23612 5.24490 5.30321 5.38969 5.54046 6.73907 6.77873 6.77980 6.78359 6.78503 6.78677 6.78751 6.78926 6.79409 6.79912 6.80170 6.80263 6.80658 6.80801 6.80863 6.81226 6.81322 6.81475 6.81711 6.81815 6.82138 6.82666 6.82739 6.82758 6.82944 6.83292 6.83375 6.83405 6.83467 6.83535 6.83669 6.83877 6.83975 6.84136 6.84282 6.84391 6.84543 6.84656 6.84724 6.84856 6.85184 6.85271 6.85383 6.85406 6.85483 6.85619 6.85767 6.85873 6.86123 6.86238 6.86253 6.86285 6.86301 6.86334 6.86426 6.86543 6.86583 6.86697 6.86778 6.86953 6.87062 6.87081 6.87192 6.87221 6.87304 6.87348 6.87450 6.87486 6.87535 6.87587 6.87595 6.87822 6.88210 6.88257 6.88292 6.88417 6.88569 6.88940 6.89057 6.89253 6.89576 6.90030 6.90160 6.90252 6.90347 6.90545 6.91133 6.91743 6.92052 6.92236 6.92319 6.92888 6.93416 6.93922 6.94247 6.94515 6.95131 6.95579 6.95823 6.95999 6.96656 6.97250 6.97710 6.98263 6.99509 6.99966 7.00167 7.01062 7.01361 7.01644 7.05702 7.08762 7.10417 7.26850 7.27030 7.40652 7.57043 7.57420 7.65077 8.22727 8.23363 8.23459 8.23547 8.24188 8.24601 8.24725 8.25340 8.25570 8.25746 8.25878 8.26244 8.26399 8.26627 8.26646 8.27217 8.27478 8.27559 8.28118 8.28445 8.28816 8.29034 8.29235 8.29620 8.30022 8.30571 8.31542 8.32162 8.33747 8.35785 8.37128 8.37622 8.38479 8.40649 8.40918 8.42039 8.42175 8.43667 8.46517 8.47866 8.48397 8.49503 8.50285 8.53271 8.53376 8.53754 8.54195 8.54415 8.54549 8.57696 8.57762 8.58546 8.59332 8.60913 8.61584 8.62054 8.62759 8.64202 8.64850 8.66013 8.66217 8.66642 8.67322 8.69775 8.72850 8.73176 8.75103 8.76871 8.77069 8.77538 8.78430 8.79507 8.79698 8.80691 8.81375 8.82896 8.83537 8.86059 8.86346 8.90146 8.90293 8.93351 8.93990 9.00157 9.00804 22.17109 22.64733 22.65674 22.74360 22.79156 23.02195 23.15972 38.86441 38.93533 39.05220 39.28762 39.32366 39.35321 39.39934 39.41417 39.42109 40.27613 40.31853 41.23370 56.98335 57.01161 57.02082 57.03084 57.04749 57.05841 57.06762 57.12497 57.15038 57.18010 57.19011 57.23383 57.26342 57.28043 57.29588 57.31307 57.41376 104.57478 112.90183 112.91748 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 -0.080798 -0.256686 0.226029 -0.264412 -0.067492 -0.111021 0.166863 0.184797 0.182686 0.166442 0.163051 1.340030 -0.306487 -0.357801 -0.363021 1.868192 -0.414781 -0.449890 -0.415712 -0.407769 -0.428792 -0.419815 1.913279 -0.477527 -0.394532 -0.409753 -0.403339 -0.392788 0.430409 -0.073166 -0.072437 -0.073756 -0.00000 3.64152074e+00 2.69169738e+00 1.17047781e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2558 6.8416 2.9751 11.8882 -222.4764 -194.3995 -199.9935 -5.1137 -10.0511 16.9596 -16.8532 11.2236 5.6296 -5.1137 -10.0511 16.9596 80.1648 28.8214 5.2292 -9.9008 -56.6641 -26.3621 12.6748 6.4027 10.9470 -1.3512 -6865.3803 -4262.2526 -2094.2031 -58.8669 -130.2712 -119.7142 -6.2192 -36.9099 -19.9487 -1919.1210 -1501.0375 -1052.2731 7.3690 -64.3278 -41.2965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2714.8437459 3.959E-9 9.492E-6 -11.1332481,8.0738633,3.0593847,-6.1784338,8.902359,-11.6054276 C01 [X(C7H5F17Sb2Te1)] -3.3496293 -3.0338608 1.2048231 -0.000000270 -0.000007134 -0.000007742 0.000003572 -0.000009581 -0.000000140 -0.000008850 0.000008743 0.000000020 -0.000006111 -0.000005002 -0.000000584 -0.000007838 -0.000002745 -0.000010028 -0.000006138 -0.000005498 -0.000007058 0.000001783 -0.000008649 -0.000004805 0.000002156 -0.000002669 0.000000032 -0.000006244 0.000005158 -0.000006787 -0.000007557 -0.000002171 -0.000011437 -0.000003779 -0.000009029 -0.000010862 -0.000016188 -0.000009254 -0.000008800 -0.000001834 0.000010908 -0.000000884 0.000009585 0.000002264 0.000004807 -0.000003644 0.000014607 0.000007732 0.000027558 -0.000002902 -0.000027934 -0.000006716 -0.000002745 0.000005634 -0.000008831 0.000003489 0.000024841 -0.000003595 -0.000012180 -0.000003074 -0.000005321 -0.000004265 -0.000002599 -0.000006685 -0.000002307 -0.000006220 -0.000007051 -0.000001093 0.000001497 0.000027967 0.000003662 -0.000021518 0.000009577 0.000005125 0.000015297 0.000002048 0.000002798 0.000007959 0.000009705 0.000001639 0.000012735 0.000003914 -0.000004923 0.000009345 0.000005898 -0.000009668 0.000007247 -0.000007219 0.000020485 0.000020282 0.000006430 -0.000002823 0.000008444 0.000004712 0.000011764 -0.000000291 -0.000001035 0.000013994 0.000004890 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)(8,9,10)(11,12,13);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.5;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTe5FFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;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)(8,9,10)(11,12,13);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.5;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTe5FFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;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_RC.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 1 1 1 2 2 3 3 4 4 5 5 6 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 5 9 6 10 11 13 14 15 24 29 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 1.3854 1.3879 1.0825 1.3854 1.0803 1.3854 2.07 1.3854 1.08 1.3877 1.0826 1.0831 1.8476 1.8939 1.8971 2.3404 2.2605 1.8681 2.0993 1.8684 1.8669 1.8635 1.8712 2.004 1.9607 1.859 1.8601 1.859 1.8589 1.2998 1.3 1.3054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 24 17 17 17 17 18 18 18 19 19 20 20 21 16 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 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 -2 199.3796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.2668 187.2469 169.1817 179.7237 178.6983 175.3156 172.8914 171.9699 181.1622 184.8736 178.9742 179.9386 179.9069 190.6505 180.5729 179.8605 186.0747 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 2 4 4 4 4 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 14 15 29 13 13 13 14 14 14 15 15 15 24 24 24 17 19 20 22 16 16 16 16 18 25 26 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 12 12 29 29 29 29 29 29 5 5 5 5 6 6 6 6 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 18 23 23 23 23 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 24 13 14 15 24 30 31 32 30 31 32 6 10 6 10 1 11 1 11 23 23 23 23 30 31 32 30 31 32 30 31 32 30 31 32 23 23 23 23 24 25 27 28 12 12 12 12 0.1623 -179.9653 -179.9914 -0.119 0.2284 179.8322 -179.6156 -0.0118 -0.9892 176.8094 179.1403 -3.0611 1.3439 -178.6203 -176.4583 3.5774 -100.2306 -10.6641 170.3618 74.8958 77.7381 167.3046 -11.6695 -107.1355 9.631 126.512 -112.9721 -161.9786 -45.0976 75.4183 -0.8746 179.6029 179.09 -0.4324 0.1459 -179.4578 179.6609 0.0572 -78.9094 15.1122 -172.0537 103.9488 112.2507 -126.3792 -7.1238 23.7441 145.1142 -95.6304 -159.6316 -38.2615 80.9939 -62.5597 58.8104 178.0658 136.4757 -133.5235 -43.4629 46.6987 -32.8353 -119.5672 147.3042 54.3581 138.0187 -136.3324 -42.5542 51.1358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00026 0.00055 0.00106 0.00257 0.00383 0.00777 0.01106 0.01467 0.01635 0.01686 0.01771 0.01889 0.02205 0.02523 0.02678 0.02784 0.02845 0.03008 0.03492 0.03954 0.04131 0.04392 0.04653 0.05173 0.05422 0.05716 0.05849 0.06167 0.06355 0.06493 0.06987 0.07863 0.07975 0.08454 0.08685 0.08746 0.08967 0.09256 0.09601 0.09785 0.10731 0.11350 0.11547 0.11844 0.12050 0.12199 0.12469 0.12539 0.13155 0.13290 0.13663 0.13980 0.14424 0.15303 0.16889 0.17807 0.18109 0.18559 0.19117 0.19163 0.21839 0.22070 0.22541 0.24899 0.25763 0.27349 0.27625 0.27649 0.27845 0.28382 0.28756 0.28851 0.29536 0.30958 0.31436 0.35129 0.36449 0.36577 0.36727 0.36950 0.37372 0.37880 0.41314 0.42099 0.42336 0.43117 0.47442 0.48061 0.52823 0.60504 Angle between quadratic step and forces= 82.25 degrees. 1 2 3 0.00123387 0.00000485 0.00000000 0.00000156 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.61807 2.62270 2.04571 2.61794 2.04148 2.61808 3.91181 2.61810 2.04098 2.62234 2.04575 2.04675 3.49151 3.57898 3.58491 4.42266 4.27172 3.53016 3.96713 3.53078 3.52786 3.52148 3.53611 3.78695 3.70513 3.51292 3.51509 3.51304 3.51286 2.45622 2.45673 2.46682 2.10067 2.07806 2.10445 2.03587 2.11195 2.13536 2.18147 2.05216 2.04895 2.03532 2.13469 2.11317 2.10122 2.07755 2.10438 2.11161 2.08564 2.08591 1.79663 1.63471 1.63337 1.48924 1.54914 1.54674 1.68320 1.49894 1.53317 1.67081 1.49506 1.31714 1.46965 1.56081 1.66712 1.55806 1.47164 1.48312 1.48273 1.56318 1.66833 1.66329 1.56589 1.66046 2.65273 1.48121 1.48959 1.53631 1.51186 1.50690 1.57862 1.51682 1.63710 1.62239 1.68701 1.63553 1.62006 2.78578 1.88868 1.88513 1.83422 1.95370 1.94817 1.94789 3.47983 3.28588 3.26808 2.95278 3.13677 3.11887 3.05984 3.01752 3.00144 3.16188 3.22665 3.12369 3.14052 3.13997 3.32748 3.15159 3.13916 3.24762 0.00283 -3.14099 -3.14144 -0.00208 0.00399 3.13866 -3.13488 -0.00021 -0.01726 3.08591 3.12659 -0.05343 0.02346 -3.11751 -3.07978 0.06244 -1.74935 -0.18612 2.97337 1.30718 1.35679 2.92002 -0.20367 -1.86987 0.16809 2.20805 -1.97174 -2.82706 -0.78710 1.31630 -0.01527 3.13466 3.12571 -0.00755 0.00255 -3.13213 3.13567 0.00100 -1.37723 0.26376 -3.00290 1.81425 1.95914 -2.20573 -0.12433 0.41441 2.53272 -1.66907 -2.78610 -0.66779 1.41361 -1.09187 1.02643 3.10783 2.38195 -2.33042 -0.75857 0.81505 -0.57308 -2.08684 2.57094 0.94873 2.40888 -2.37945 -0.74271 0.89249 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00004 0.00039 0.00004 -0.00005 0.00024 -0.00004 0.00004 -0.00003 -0.00000 -0.00021 -0.00012 0.00002 0.00004 0.00000 0.00007 -0.00004 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00008 0.00002 -0.00019 0.00007 0.00002 0.00000 -0.00023 0.00005 0.00016 -0.00001 0.00013 0.00004 0.00005 0.00013 -0.00002 -0.00008 -0.00025 0.00012 -0.00001 0.00000 0.00009 -0.00005 -0.00004 0.00056 0.00024 0.00022 -0.00001 -0.00016 0.00003 -0.00005 -0.00004 0.00000 0.00001 -0.00018 -0.00005 0.00004 0.00090 -0.00006 -0.00000 0.00000 0.00004 0.00003 -0.00001 0.00007 -0.00012 -0.00006 -0.00022 0.00016 0.00003 0.00019 0.00023 0.00007 -0.00001 0.00018 0.00008 -0.00008 -0.00008 -0.00003 -0.00021 -0.00000 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00002 0.00005 0.00001 0.00004 0.00000 0.00006 -0.00003 0.00003 -0.00051 -0.00046 -0.00054 -0.00069 -0.00048 -0.00043 -0.00051 -0.00066 -0.00087 -0.00087 -0.00091 -0.00081 -0.00081 -0.00085 -0.00002 0.00001 -0.00007 -0.00004 0.00001 0.00003 -0.00002 -0.00000 -0.00351 -0.00356 -0.00350 -0.00346 -0.00035 -0.00034 -0.00036 -0.00043 -0.00042 -0.00043 -0.00034 -0.00033 -0.00034 -0.00018 -0.00017 -0.00019 -0.00590 -0.00584 -0.00582 -0.00586 0.00620 0.00620 0.00620 0.00616 0.00178 0.00199 0.00199 0.00194 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00004 0.00039 0.00004 -0.00005 0.00024 -0.00004 0.00004 -0.00003 -0.00000 -0.00021 -0.00012 0.00002 0.00004 0.00000 0.00007 -0.00004 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00008 0.00002 -0.00019 0.00007 0.00002 0.00000 -0.00023 0.00005 0.00016 -0.00001 0.00013 0.00004 0.00005 0.00013 -0.00002 -0.00008 -0.00025 0.00012 -0.00001 0.00000 0.00009 -0.00005 -0.00004 0.00056 0.00024 0.00022 -0.00001 -0.00016 0.00003 -0.00005 -0.00004 0.00000 0.00001 -0.00018 -0.00005 0.00004 0.00090 -0.00006 -0.00000 0.00000 0.00004 0.00003 -0.00001 0.00007 -0.00012 -0.00006 -0.00022 0.00016 0.00003 0.00019 0.00023 0.00007 -0.00001 0.00018 0.00008 -0.00008 -0.00008 -0.00003 -0.00021 -0.00000 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00002 0.00005 0.00001 0.00004 0.00000 0.00006 -0.00003 0.00003 -0.00051 -0.00046 -0.00054 -0.00069 -0.00048 -0.00043 -0.00051 -0.00066 -0.00087 -0.00087 -0.00091 -0.00081 -0.00081 -0.00085 -0.00002 0.00001 -0.00007 -0.00004 0.00001 0.00003 -0.00002 -0.00000 -0.00351 -0.00356 -0.00350 -0.00346 -0.00035 -0.00034 -0.00036 -0.00043 -0.00042 -0.00043 -0.00034 -0.00033 -0.00034 -0.00018 -0.00017 -0.00019 -0.00590 -0.00584 -0.00582 -0.00586 0.00620 0.00620 0.00620 0.00616 0.00178 0.00199 0.00199 0.00194 2.61806 2.62270 2.04572 2.61794 2.04148 2.61808 3.91179 2.61809 2.04099 2.62234 2.04575 2.04675 3.49148 3.57896 3.58488 4.42306 4.27176 3.53011 3.96736 3.53074 3.52790 3.52145 3.53611 3.78674 3.70501 3.51294 3.51512 3.51304 3.51293 2.45618 2.45675 2.46681 2.10068 2.07806 2.10445 2.03588 2.11195 2.13536 2.18145 2.05223 2.04891 2.03534 2.13468 2.11317 2.10122 2.07755 2.10439 2.11161 2.08564 2.08591 1.79670 1.63463 1.63338 1.48905 1.54920 1.54675 1.68320 1.49871 1.53321 1.67097 1.49505 1.31727 1.46969 1.56086 1.66724 1.55804 1.47156 1.48287 1.48284 1.56317 1.66833 1.66339 1.56584 1.66043 2.65329 1.48146 1.48981 1.53630 1.51170 1.50693 1.57857 1.51678 1.63710 1.62240 1.68682 1.63548 1.62010 2.78668 1.88862 1.88513 1.83422 1.95374 1.94821 1.94787 3.47990 3.28575 3.26801 2.95256 3.13693 3.11890 3.06003 3.01776 3.00151 3.16187 3.22683 3.12377 3.14044 3.13989 3.32745 3.15138 3.13915 3.24766 0.00280 -3.14101 -3.14148 -0.00210 0.00401 3.13867 -3.13485 -0.00020 -0.01724 3.08596 3.12659 -0.05339 0.02346 -3.11745 -3.07981 0.06246 -1.74987 -0.18658 2.97283 1.30649 1.35630 2.91959 -0.20418 -1.87053 0.16722 2.20719 -1.97265 -2.82787 -0.78791 1.31545 -0.01528 3.13467 3.12564 -0.00759 0.00255 -3.13210 3.13565 0.00100 -1.38074 0.26020 -3.00640 1.81079 1.95879 -2.20608 -0.12470 0.41399 2.53230 -1.66950 -2.78643 -0.66812 1.41327 -1.09205 1.02627 3.10765 2.37605 -2.33627 -0.76439 0.80919 -0.56689 -2.08064 2.57714 0.95489 2.41066 -2.37746 -0.74072 0.89443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.005915 0.001234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.425136e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1071 A 924 A 924 1580 1071 135 135 4834.6580948161 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) -0.0446992222 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.385422 0.000000 2.358005 1.385355 0.000000 2.803112 2.457590 1.385426 0.000000 2.415560 2.802543 2.357674 1.385436 0.000000 1.387875 2.406086 2.708517 2.406310 1.387680 0.000000 1.082546 2.132711 3.344548 3.885629 3.397012 2.150959 0.000000 2.151372 1.080304 2.165128 3.434860 3.882812 3.390681 2.467885 0.000000 3.883053 3.434292 2.164581 1.080042 2.151894 3.390952 4.965551 4.325197 0.000000 3.397036 3.885093 3.344148 2.132424 1.082565 2.150760 4.292108 4.965367 2.468440 0.000000 2.140008 3.382812 3.791610 3.383034 2.139998 1.083093 2.471883 4.280895 4.281318 2.471889 0.000000 4.269506 2.976534 2.070039 2.973838 4.267262 4.777197 5.108322 3.064626 3.059513 5.104983 5.860120 0.000000 5.055502 3.911841 3.067838 3.681975 4.879714 5.451944 5.870465 4.019709 3.621067 5.599679 6.477495 1.847627 0.000000 4.275172 2.922520 2.893573 4.197816 5.214685 5.242083 4.773836 2.346492 4.635772 6.215389 6.263212 1.893914 2.617069 0.000000 5.229329 4.205469 2.893955 2.919476 4.282743 5.256344 6.232369 4.641874 2.326476 4.779544 6.279701 1.897054 2.616082 3.783238 0.000000 5.253169 5.041717 4.558583 4.302577 4.568543 5.033518 5.936892 5.596221 4.369073 4.827544 5.590440 5.294980 6.919157 6.385689 4.906047 0.000000 7.005261 6.602504 5.952016 5.715420 6.198054 6.819051 7.716414 7.049838 5.511377 6.372897 7.417494 6.159184 7.783987 7.372891 5.458837 1.868080 0.000000 5.366482 4.798278 4.564351 4.926090 5.485248 5.682359 5.891689 4.943666 5.152609 6.083483 6.400367 4.782223 6.611186 5.417533 4.960533 2.099314 2.665502 0.000000 6.088455 6.108393 5.973149 5.838888 5.830216 5.952354 6.506576 6.538680 6.082001 6.072496 6.278723 6.848199 8.547909 7.627887 6.704440 1.868410 2.628878 2.668614 0.000000 3.540813 3.613805 3.515625 3.397019 3.330227 3.399601 4.132655 4.242395 3.907617 3.809537 3.915933 4.846167 6.376960 5.611609 4.964372 1.866863 3.718310 2.684393 2.631156 0.000000 5.831873 5.917631 5.309756 4.567210 4.489546 5.161763 6.573825 6.700659 4.462092 4.313181 5.488131 6.330046 7.683936 7.641049 5.569375 1.863487 2.762584 3.962788 2.764355 2.756886 0.000000 4.963510 4.407010 3.487861 3.187323 3.946457 4.765505 5.865137 5.003361 2.946354 4.278136 5.570068 3.815905 5.313127 5.266038 3.082563 1.871228 2.627197 2.686555 3.723257 2.636742 2.756553 0.000000 5.352495 4.469986 4.500880 5.366749 6.113495 6.103301 5.725644 4.173334 5.733704 6.949300 6.938426 4.233692 6.035539 4.228894 5.065518 3.981381 4.518651 2.003970 4.507907 3.940965 5.810161 3.958950 0.000000 4.581337 3.436641 2.995512 3.870321 4.912680 5.202619 5.246038 3.345653 4.090255 5.754457 6.197065 2.340373 4.173621 2.903061 3.156383 3.886784 4.582008 2.675275 5.125698 3.756359 5.438720 2.977868 1.960671 0.000000 6.896797 5.895663 5.568977 6.274054 7.222014 7.494156 7.411230 5.670569 6.338845 7.943027 8.385327 4.752025 6.472693 5.091307 5.124724 4.466143 4.232007 2.620536 5.138431 5.101255 6.239311 4.188488 1.858956 2.614289 0.000000 5.914501 4.851203 5.082448 6.240497 7.083064 6.939305 6.137891 4.172295 6.668934 8.041505 7.821710 4.389868 5.924413 3.662561 5.684027 5.777649 6.302911 3.860801 6.326558 5.492207 7.562918 5.470420 1.860103 2.713172 2.715495 0.000000 6.530333 5.897851 6.142606 6.935545 7.470896 7.284116 6.686515 5.552118 7.360105 8.253296 7.954836 6.082067 7.874617 5.904540 6.864331 4.679292 4.997444 2.686067 4.449391 4.753322 6.504752 5.274818 1.859021 3.812347 2.695942 2.778101 0.000000 3.871160 3.280777 3.802402 4.724545 5.137122 4.766321 4.042751 2.986236 5.404286 6.050774 5.488094 4.318247 5.996738 4.038744 5.421289 4.041045 5.236386 2.651908 4.389803 3.148112 5.657852 4.258284 1.858925 2.628031 3.703548 2.713471 2.692939 0.000000 6.378788 5.031304 4.268656 5.077461 6.415129 6.963357 7.120463 4.827529 4.910234 7.178302 8.043431 2.260497 3.075792 2.893895 2.838966 6.241121 6.503694 5.263206 7.721987 6.319287 7.507243 4.755755 4.360533 2.816382 4.056673 4.111516 6.098867 5.249561 0.000000 6.585903 5.215532 4.773370 5.804887 7.054744 7.383016 7.167341 4.754511 5.832185 7.920587 8.443875 2.938693 3.856375 2.750461 3.980968 6.659278 6.947249 5.311997 7.916915 6.628663 8.129281 5.436364 3.964324 2.898785 3.741684 3.216924 5.545466 4.925234 1.299776 0.000000 6.878187 5.613718 4.712695 5.285604 6.619364 7.304687 7.682935 5.554534 4.952425 7.267904 8.361634 2.935508 3.978331 3.957711 2.789095 5.677916 5.614212 4.788431 7.178485 6.133195 6.920999 4.195296 4.239915 2.840104 3.490092 4.405477 5.882710 5.425002 1.300045 2.154574 0.000000 7.116117 5.778714 4.949194 5.659570 7.020671 7.645722 7.880374 5.599316 5.380965 7.726715 8.726178 2.889734 2.872261 3.469144 3.233644 7.342484 7.580666 6.523105 8.912234 7.393372 8.451423 5.719212 5.656881 4.059661 5.306738 5.272299 7.390246 6.450320 1.305383 2.154962 2.154975 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)(8,9,10)(11,12,13);;;;;;;;;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.5;;;;;;;;;;;;;/rA:32C3C3C3C3C3C3HHHHHTe5FFFSb6FF2FFFFSb6FFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s18;s23;s23;s23;s23;s23;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1444020 0.0945572 0.0761619 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= 43641 LenP2D= 92981. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 924 RedAO= T EigKep= 7.98D-06 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= 1027 1027 1027 1027 1027 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2714.84374589777 -2714.84374590 1 2.248809598267e+03 -1.593532889152e+04 6.137062151765e+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. 9796 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= 670000000 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= 1.68D+02 4.36D+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= 2.60D+01 5.27D-01. 96 vectors produced by pass 2 Test12= 1.08D-13 1.01D-09 XBig12= 3.58D-01 5.07D-02. 96 vectors produced by pass 3 Test12= 1.08D-13 1.01D-09 XBig12= 6.44D-03 7.44D-03. 96 vectors produced by pass 4 Test12= 1.08D-13 1.01D-09 XBig12= 5.68D-05 7.70D-04. 96 vectors produced by pass 5 Test12= 1.08D-13 1.01D-09 XBig12= 2.01D-07 3.76D-05. 85 vectors produced by pass 6 Test12= 1.08D-13 1.01D-09 XBig12= 5.71D-10 1.51D-06. 10 vectors produced by pass 7 Test12= 1.08D-13 1.01D-09 XBig12= 1.63D-12 7.65D-08. 3 vectors produced by pass 8 Test12= 1.08D-13 1.01D-09 XBig12= 9.80D-15 1.06D-08. 3 vectors produced by pass 9 Test12= 1.08D-13 1.01D-09 XBig12= 3.37D-15 7.00D-09. 3 vectors produced by pass 10 Test12= 1.08D-13 1.01D-09 XBig12= 2.30D-15 5.00D-09. 3 vectors produced by pass 11 Test12= 1.08D-13 1.01D-09 XBig12= 9.59D-16 3.78D-09. 3 vectors produced by pass 12 Test12= 1.08D-13 1.01D-09 XBig12= 7.76D-16 3.41D-09. 3 vectors produced by pass 13 Test12= 1.08D-13 1.01D-09 XBig12= 1.57D-15 4.97D-09. 3 vectors produced by pass 14 Test12= 1.08D-13 1.01D-09 XBig12= 7.82D-16 2.88D-09. 3 vectors produced by pass 15 Test12= 1.08D-13 1.01D-09 XBig12= 9.71D-16 3.24D-09. 3 vectors produced by pass 16 Test12= 1.08D-13 1.01D-09 XBig12= 7.62D-16 3.53D-09. 3 vectors produced by pass 17 Test12= 1.08D-13 1.01D-09 XBig12= 7.27D-16 3.36D-09. 2 vectors produced by pass 18 Test12= 1.08D-13 1.01D-09 XBig12= 5.92D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 703 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.107 -48.595 267.105 -30.094 25.502 258.877 253.479 -49.469 285.186 -26.826 15.306 298.254 (Enter /home/kwy/g16/l716.exe) PT124262.500S 2021-11-24T19:36:04.000 -24.87743 -24.87718 -24.87646 -24.83286 -24.82248 -24.82243 -24.80000 -24.79845 -24.78958 -24.78897 -24.78735 -24.78711 -24.77826 -24.77715 -24.77574 -24.77546 -24.77527 -10.56185 -10.32279 -10.28087 -10.28057 -10.26493 -10.26324 -10.26303 -6.51070 -5.90815 -5.89167 -4.63642 -4.63378 -4.62624 -4.12990 -4.12855 -4.12569 -4.11504 -4.10993 -4.10978 -1.82036 -1.81305 -1.80792 -1.80728 -1.80539 -1.49086 -1.48999 -1.47451 -1.47341 -1.46800 -1.46608 -1.46461 -1.45152 -1.45141 -1.44705 -1.43458 -1.34314 -1.34230 -1.28833 -1.27828 -1.26504 -1.24670 -1.24435 -1.24207 -1.23156 -1.23144 -1.21823 -1.21763 -1.20485 -1.19437 -1.19141 -1.17498 -0.93829 -0.83832 -0.81923 -0.80449 -0.76135 -0.70578 -0.69118 -0.69101 -0.68087 -0.67232 -0.66284 -0.64216 -0.60149 -0.59002 -0.58201 -0.57998 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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 -0.080798 -0.256686 0.226027 -0.264412 -0.067491 -0.111020 0.166863 0.184797 0.182686 0.166441 0.163051 1.340028 -0.306486 -0.357800 -0.363021 1.868192 -0.414781 -0.449890 -0.415712 -0.407769 -0.428792 -0.419815 1.913279 -0.477527 -0.394532 -0.409753 -0.403339 -0.392788 0.430409 -0.073166 -0.072437 -0.073756 -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 0.086065 -0.071889 0.226027 -0.081727 0.098951 0.052031 1.340028 -0.306486 -0.357800 -0.363021 1.868192 -0.414781 -0.449890 -0.415712 -0.407769 -0.428792 -0.419815 1.913279 -0.477527 -0.394532 -0.409753 -0.403339 -0.392788 0.430409 -0.073166 -0.072437 -0.073756 0.00000 3.64152069e+00 2.69170122e+00 1.17047632e+00 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