Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 25-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 26 26 101 101 719 (5D, 7F) def2TZVP 72 72 C1[X(C7H5F12SbTe)] C1[X(C7H5F12SbTe)] RPBE1PBE def2TZVP FTS #P pbe1pbe/def2tzvp em=gd3bj scrf=(solvent=dmso) opt=(CalcFC,TS,noeigen,maxstep=8,notrust,GDIIS) freq 561.4157383999998 0 1 AuxInfo=1/1/N:6,1,5,2,4,3;23,24,25,26,13,14,15,12;17;18;19;20;21;22;16/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:26C3C3C2C3C3C3HHHHHTeFFFSb6FFFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/TZ_solv/SbF6_PhTeF3CF3_PhTS_5mem_TS.log chk=SbF6_PhTeF3CF3_PhTS_5mem_TS.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 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 121 19 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 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 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 (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 1 1 1 2 2 3 3 3 4 4 5 5 6 12 12 12 12 12 16 16 16 16 16 16 23 23 23 2 6 7 3 8 4 12 22 5 9 6 10 11 13 14 15 17 23 17 18 19 20 21 22 24 25 26 1.3956 1.3871 1.0835 1.3581 1.0809 1.3566 2.5665 1.9641 1.3967 1.0811 1.3871 1.0835 1.0826 1.8632 1.9334 1.9263 2.4763 2.2294 1.9496 1.8604 1.8562 1.861 1.8815 1.9898 1.3137 1.3207 1.3138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 17 17 17 17 17 18 18 18 19 19 20 20 21 12 3 12 12 12 24 24 25 1 1 1 2 2 2 3 3 3 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 17 22 23 23 23 23 23 23 6 7 7 3 8 8 4 12 22 12 22 22 5 9 9 6 10 10 5 11 11 13 14 15 17 14 15 23 17 23 17 23 23 18 19 21 22 19 20 22 20 21 21 22 22 16 16 24 25 26 25 26 26 120.8311 118.1347 121.0306 112.6243 123.6702 123.6704 132.0451 106.801 104.1364 109.57 111.4089 81.0511 112.3485 123.8693 123.7625 121.0994 117.9208 120.9785 120.8485 119.5825 119.5668 92.0552 93.0839 95.3692 94.3551 85.3776 85.5938 95.915 94.1987 86.3187 93.8634 86.5226 77.6749 88.3809 91.4337 85.6404 82.3856 94.5909 93.2063 86.8239 96.6768 93.3254 91.6125 89.4412 84.6854 117.8125 137.2511 109.5271 107.8259 109.5495 109.9053 110.1007 109.8959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 13 14 17 18 19 3 13 14 17 18 19 12 12 12 16 16 16 12 12 12 16 16 16 23 17 15 20 21 22 23 17 15 20 21 22 13 3 3 18 17 17 13 3 3 18 17 17 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 187.9701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.4102 188.453 181.5872 174.0213 173.8193 178.7353 180.0682 171.2443 171.7227 187.7802 178.4353 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 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 4 4 10 10 3 14 15 23 13 13 13 14 14 14 15 15 15 17 17 17 18 19 21 22 17 18 20 21 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 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 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 23 23 23 23 23 23 23 23 23 5 5 5 5 6 6 6 6 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 22 22 22 22 3 8 3 8 5 11 5 11 4 12 22 4 12 22 5 9 5 9 5 9 13 14 15 17 13 14 15 17 13 14 15 17 16 16 16 24 25 26 24 25 26 24 25 26 6 10 6 10 1 11 1 11 16 16 16 16 24 25 26 24 25 26 24 25 26 24 25 26 12 12 12 12 3 3 3 3 2.5558 -179.5288 -178.1251 -0.2098 -0.377 179.0815 -179.6763 -0.2178 -5.638 132.3888 -142.8622 176.4467 -45.5266 39.2224 5.4721 -176.0904 -131.7243 46.7132 140.4504 -41.1121 -60.0516 25.4274 -145.8169 119.8802 88.1387 173.6177 2.3734 -91.9295 -162.2161 -76.7371 112.0186 17.7157 -169.4924 43.3079 -64.2985 178.1465 -60.6575 59.7568 -31.2204 89.9756 -149.6102 77.1978 -161.6061 -41.1919 -2.2429 178.1777 179.3176 -0.2618 0.2072 -179.2514 179.7737 0.3151 5.2383 98.6603 -90.4548 -176.0397 -119.3693 0.2018 119.7744 155.6708 -84.7581 34.8146 -34.1692 85.4019 -155.0254 60.5557 -179.8731 -60.3005 -111.1504 154.296 61.0694 -24.1393 68.3671 157.1562 -109.6013 -17.9297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 832 A 719 A 1220 832 2926.9656267865 26 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= 34191 NPrTT= 110708 LenC2= 28417 LenP2D= 62234. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 719 RedAO= T EigKep= 9.62D-06 NBF= 719 NBsUse= 719 1.00D-06 EigRej= -1.00D+00 NBFU= 719 Berny optimization. saddle point Step number 41 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04043 0.00064 0.00082 0.00206 0.00385 0.00477 0.00911 0.01110 0.01183 0.01349 0.01403 0.01653 0.01828 0.01971 0.02047 0.02545 0.02599 0.02749 0.02798 0.03160 0.03716 0.03984 0.04637 0.04856 0.04920 0.05224 0.05391 0.06049 0.06696 0.07213 0.07524 0.08237 0.09109 0.09577 0.09792 0.10070 0.10108 0.10852 0.10944 0.11348 0.11496 0.11908 0.12069 0.13106 0.14955 0.15701 0.17302 0.17422 0.18111 0.18906 0.19167 0.22466 0.25849 0.27137 0.28027 0.28488 0.28520 0.31094 0.32166 0.36367 0.36425 0.36678 0.36980 0.37052 0.37637 0.38698 0.40969 0.42144 0.46332 0.49411 0.53076 0.57552 R7 R8 D17 D19 D11 1 -0.62923 0.48296 -0.15845 -0.15175 0.14412 R24 D10 D18 R17 D20 1 2 0.00037190 0.00000012 0.00000033 0.00000032 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 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 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 2.67038 2.61765 2.04856 2.51455 2.04184 2.51321 5.52405 4.52981 2.67004 2.04136 2.61831 2.04861 2.04476 3.52922 3.68477 3.65246 4.84113 4.19273 3.66147 3.54530 3.54073 3.54171 3.55825 3.62506 2.48729 2.50065 2.49291 2.11851 2.03277 2.13189 1.86521 2.16980 2.24793 2.47933 1.78496 1.76941 1.92618 1.86614 1.24445 1.86455 2.24828 2.17035 2.11945 2.03242 2.13128 2.11680 2.08322 2.08312 1.75947 1.54345 1.83790 1.59807 1.47518 1.47839 1.66216 1.82530 1.44492 1.46125 1.50708 1.29879 1.54765 1.57222 1.53869 1.47519 1.59473 1.59982 1.55493 1.63915 1.58808 1.59402 1.59655 1.54044 2.13080 2.36584 1.93790 1.87957 1.91285 1.91091 1.91314 1.90903 3.42162 3.35754 3.38135 3.14747 3.08634 3.04741 2.95945 2.99030 2.99379 3.07163 3.18274 3.13141 0.03390 -3.12976 -3.11453 0.00500 -0.00673 3.12516 -3.14110 -0.00921 -0.09073 2.51150 -2.49604 3.07425 -0.60672 0.66893 0.08870 -3.05160 -2.48801 0.65487 2.47139 -0.66891 -1.03598 0.43217 -2.56161 2.25690 1.76203 -3.05300 0.23640 -1.22827 -2.74680 -1.27865 2.01075 0.54608 -3.04664 0.54124 -1.31439 -3.03605 -0.81407 1.22036 -0.15358 2.06841 -2.18035 1.55521 -2.50598 -0.47155 -0.02987 3.12082 3.11051 -0.02199 0.00440 -3.12750 3.13638 0.00448 -0.43094 1.11869 -2.26748 2.48074 -1.88457 0.20730 2.28250 2.93626 -1.25505 0.82015 -0.41263 1.67924 -2.52875 1.06208 -3.12924 -1.05404 -1.63546 3.05303 1.46499 -0.07838 1.10877 2.65783 -2.02593 -0.43267 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 -0.00001 0.00017 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00009 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00008 0.00004 -0.00012 0.00004 -0.00015 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00015 0.00007 -0.00007 -0.00014 0.00000 -0.00001 -0.00001 0.00024 -0.00004 -0.00022 0.00005 0.00006 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 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1.92606 1.86616 1.24431 1.86455 2.24827 2.17037 2.11944 2.03242 2.13129 2.11680 2.08322 2.08312 1.75962 1.54354 1.83783 1.59792 1.47518 1.47838 1.66215 1.82553 1.44488 1.46104 1.50712 1.29885 1.54765 1.57223 1.53869 1.47519 1.59473 1.59981 1.55491 1.63914 1.58809 1.59403 1.59654 1.54045 2.13069 2.36574 1.93793 1.87957 1.91282 1.91092 1.91314 1.90903 3.42177 3.35754 3.38137 3.14747 3.08634 3.04742 2.95948 2.99006 2.99382 3.07162 3.18275 3.13143 0.03389 -3.12975 -3.11453 0.00501 -0.00674 3.12516 -3.14110 -0.00921 -0.09070 2.51145 -2.49622 3.07425 -0.60678 0.66874 0.08868 -3.05159 -2.48800 0.65492 2.47158 -0.66869 -1.03577 0.43239 -2.56142 2.25735 1.76222 -3.05280 0.23657 -1.22784 -2.74659 -1.27843 2.01094 0.54653 -3.04708 0.54068 -1.31478 -3.03560 -0.81354 1.22085 -0.15311 2.06895 -2.17985 1.55572 -2.50541 -0.47102 -0.02985 3.12084 3.11049 -0.02201 0.00440 -3.12750 3.13637 0.00448 -0.43177 1.11791 -2.26827 2.47986 -1.88425 0.20764 2.28281 2.93658 -1.25471 0.82046 -0.41232 1.67957 -2.52844 1.06216 -3.12914 -1.05396 -1.63484 3.05364 1.46559 -0.07779 1.10869 2.65775 -2.02602 -0.43275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001613 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.465075e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 12 12 12 12 12 16 16 16 16 16 16 23 23 23 2 6 7 3 8 4 12 22 5 9 6 10 11 13 14 15 17 23 17 18 19 20 21 22 24 25 26 1.4131 1.3852 1.0841 1.3306 1.0805 1.3299 2.9232 2.3971 1.4129 1.0802 1.3856 1.0841 1.082 1.8676 1.9499 1.9328 2.5618 2.2187 1.9376 1.8761 1.8737 1.8742 1.8829 1.9183 1.3162 1.3233 1.3192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 17 17 17 17 17 18 18 18 19 19 20 20 21 12 3 12 12 12 24 24 25 1 1 1 2 2 2 3 3 3 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 17 22 23 23 23 23 23 23 6 7 7 3 8 8 4 12 22 12 22 22 5 9 9 6 10 10 5 11 11 13 14 15 17 14 15 23 17 23 17 23 23 18 19 21 22 19 20 22 20 21 21 22 22 16 16 24 25 26 25 26 26 121.3814 116.4694 122.148 106.8684 124.3202 128.7972 142.0554 102.2705 101.3798 110.362 106.9217 71.3019 106.831 128.817 124.3519 121.4354 116.449 122.1135 121.2839 119.3595 119.3543 100.81 88.4332 105.3038 91.5629 84.5214 84.7052 95.2345 104.582 82.7879 83.7234 86.3493 74.4151 88.674 90.0816 88.1604 84.5224 91.3711 91.6628 89.0912 93.9162 90.9901 91.3307 91.4754 88.2608 122.0856 135.5527 111.0335 107.6914 109.5982 109.4873 109.615 109.3794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 13 14 17 18 19 3 13 14 17 18 12 12 12 16 16 16 12 12 12 16 16 23 17 15 20 21 22 23 17 15 20 21 13 3 3 18 17 17 13 3 3 18 17 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 196.0445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 192.3729 193.737 180.3368 176.8345 174.6039 169.5638 171.3318 171.5314 175.9912 182.3576 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 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 4 4 10 10 3 14 15 23 13 13 13 14 14 14 15 15 15 17 17 17 18 19 21 22 17 18 20 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 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 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 23 23 23 23 23 23 23 23 23 5 5 5 5 6 6 6 6 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 22 22 22 3 8 3 8 5 11 5 11 4 12 22 4 12 22 5 9 5 9 5 9 13 14 15 17 13 14 15 17 13 14 15 17 16 16 16 24 25 26 24 25 26 24 25 26 6 10 6 10 1 11 1 11 16 16 16 16 24 25 26 24 25 26 24 25 26 24 25 26 12 12 12 12 3 3 3 1.9421 -179.322 -178.4493 0.2866 -0.3858 179.0586 -179.972 -0.5276 -5.1983 143.8981 -143.0126 176.1413 -34.7623 38.327 5.0823 -174.844 -142.5525 37.5212 141.6003 -38.326 -59.3575 24.7617 -146.7697 129.3107 100.9568 -174.9239 13.5447 -70.3749 -157.3803 -73.261 115.2076 31.288 -174.5594 31.0106 -75.309 -173.9531 -46.6426 69.9217 -8.7996 118.5109 -124.9247 89.1072 -143.5823 -27.0179 -1.7112 178.8098 178.2192 -1.2597 0.252 -179.1925 179.7012 0.2567 -24.6911 64.0961 -129.9171 142.1359 -107.9779 11.8775 130.7775 168.2355 -71.9091 46.9909 -23.6422 96.2131 -144.8868 60.8526 -179.2921 -60.392 -93.7048 174.9256 83.9376 -4.4909 63.5276 152.2826 -116.0773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0330262596 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3;23,24,25,26,13,14,15,12;17;18;19;20;21;22;16/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:26C3C3C2C3C3C3HHHHHTeFFFSb6FFFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.395572 0.000000 2.291383 1.358143 0.000000 2.819796 2.480491 1.356617 0.000000 2.412761 2.813662 2.287356 1.396666 0.000000 1.387140 2.419930 2.630261 2.424053 1.387093 0.000000 1.083477 2.132502 3.283067 3.903247 3.398612 2.155827 0.000000 2.188321 1.080941 2.154258 3.441976 3.893738 3.419395 2.506393 0.000000 3.900053 3.443635 2.154941 1.081065 2.190347 3.423254 4.983369 4.307355 0.000000 3.398337 3.897177 3.278427 2.131192 1.083539 2.155293 4.300318 4.977118 2.505527 0.000000 2.139833 3.395800 3.712834 3.398937 2.139624 1.082595 2.480155 4.315350 4.317809 2.479039 0.000000 4.349335 3.232152 2.566547 3.280259 4.384395 4.821180 5.126023 3.321936 3.409202 5.178976 5.838740 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2.731176 0.000000 6.027313 5.105855 4.308106 4.420877 5.472526 6.180007 6.850846 5.325730 4.125649 5.964901 7.095091 5.306534 6.922094 5.904972 5.761979 1.861039 3.800392 2.704021 2.777106 0.000000 5.530792 4.608177 3.338793 3.063481 4.364253 5.429489 6.552546 5.084471 2.299818 4.729849 6.406975 3.621432 5.166085 4.999863 3.351005 1.881471 2.604479 3.728142 2.718577 2.683368 0.000000 3.851964 2.646699 1.964054 2.764615 3.929216 4.355987 4.667798 2.778769 2.972724 4.782109 5.406960 2.979335 4.419266 3.371369 4.023915 1.989774 2.594647 2.647637 3.840053 2.711168 2.608759 0.000000 6.497010 5.363869 4.784083 5.405287 6.531385 7.004095 7.171522 5.220603 5.300958 7.226882 7.987454 2.229363 3.049205 2.855619 2.856497 4.866149 2.957259 5.307634 5.464045 6.666547 4.896895 4.756881 0.000000 7.270464 6.159769 5.337842 5.699330 6.896629 7.589095 8.057138 6.160793 5.343064 7.448343 8.575486 2.941687 3.924331 4.010272 2.793077 4.844968 3.003306 5.551904 5.048652 6.653687 4.637220 5.179086 1.313650 0.000000 6.815177 5.842751 5.420610 6.014761 6.960764 7.315489 7.391763 5.702719 6.012065 7.629358 8.209875 2.918352 2.887836 3.340310 3.350261 6.102658 4.236493 6.535037 6.767440 7.858198 5.984036 5.757316 1.320652 2.156648 0.000000 6.979644 5.728679 5.314955 6.139769 7.312577 7.674159 7.560239 5.354377 6.100283 8.101844 8.688292 2.942150 3.928288 2.794522 4.007330 4.894417 2.999817 4.872449 5.403274 6.712758 5.397870 4.902553 1.313787 2.153595 2.156636 0.000000 C7H5F12SbTe 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3;23,24,25,26,13,14,15,12;17;18;19;20;21;22;16/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:26C3C3C2C3C3C3HHHHHTeFFFSb6FFFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2513961 0.1825121 0.1271169 -24.84795 -24.84788 -24.84766 -24.80247 -24.79825 -24.79719 -24.78218 -24.77926 -24.77914 -24.77731 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0.15781 0.16674 0.17283 0.18310 0.18925 0.19581 0.20669 0.21102 0.21162 0.21671 0.23007 0.23605 0.24297 0.24876 0.25553 0.26046 0.26560 0.26723 0.27495 0.28862 0.29167 0.29556 0.30207 0.30504 0.32131 0.33427 0.34039 0.35035 0.35228 0.37111 0.37534 0.38001 0.38899 0.39295 0.40488 0.40989 0.41245 0.42709 0.42997 0.44868 0.45213 0.46141 0.46506 0.47029 0.47775 0.48423 0.48756 0.49686 0.50125 0.50688 0.50966 0.51384 0.52919 0.53483 0.54199 0.55962 0.57173 0.57387 0.58287 0.59569 0.59676 0.60471 0.60981 0.61611 0.62677 0.63378 0.64049 0.64974 0.65546 0.66075 0.66464 0.66935 0.68092 0.68315 0.69138 0.70437 0.70591 0.71464 0.72114 0.72916 0.73423 0.73824 0.74125 0.74425 0.75179 0.75539 0.76156 0.76341 0.76919 0.77307 0.77595 0.78344 0.78945 0.80214 0.80550 0.81778 0.82533 0.83513 0.84104 0.84923 0.85822 0.86445 0.87749 0.88059 0.88241 0.89052 0.89540 0.90290 0.91311 0.93076 0.94059 0.94685 0.95764 0.96404 0.97025 0.98615 0.99610 1.00802 1.01841 1.02655 1.02870 1.03653 1.04462 1.04676 1.05936 1.06386 1.06865 1.07577 1.08096 1.10040 1.11166 1.12539 1.13268 1.14798 1.15381 1.17002 1.17840 1.18446 1.19547 1.19894 1.20890 1.22018 1.23274 1.23687 1.24244 1.25457 1.26254 1.26913 1.27401 1.27992 1.28622 1.30627 1.32041 1.33755 1.35110 1.36588 1.37735 1.38437 1.39934 1.41039 1.43160 1.43503 1.45141 1.46227 1.47515 1.48792 1.49682 1.50458 1.53657 1.54065 1.54532 1.55838 1.57168 1.59654 1.61165 1.62500 1.64809 1.67373 1.68774 1.69506 1.69954 1.71242 1.71481 1.72943 1.74097 1.78925 1.81250 1.83661 1.84489 1.86505 1.87668 1.89549 1.89905 1.92224 1.93461 1.93784 1.94247 1.94585 1.95044 1.95413 1.95807 1.96464 1.96650 1.97297 1.98394 1.99743 2.00422 2.01024 2.01895 2.03004 2.03746 2.05829 2.06131 2.07025 2.07242 2.08172 2.08814 2.10230 2.10459 2.11021 2.12546 2.13719 2.14168 2.16071 2.18221 2.18697 2.19190 2.20073 2.21173 2.22158 2.22852 2.23756 2.24039 2.25848 2.27472 2.28534 2.28995 2.29885 2.30616 2.31534 2.32248 2.33604 2.34986 2.36296 2.36984 2.38200 2.39235 2.39446 2.41353 2.42007 2.43941 2.45635 2.47054 2.48335 2.49817 2.51071 2.52006 2.54405 2.56225 2.57047 2.58237 2.59262 2.59982 2.60317 2.61660 2.62081 2.62607 2.63165 2.63976 2.65016 2.65712 2.66802 2.67209 2.68410 2.70074 2.72191 2.72981 2.73588 2.73685 2.75083 2.75851 2.78040 2.78329 2.79567 2.79701 2.80259 2.82269 2.83366 2.84221 2.85765 2.87112 2.88807 2.90703 2.93016 2.94384 2.96946 2.97663 2.98761 3.01269 3.02101 3.02349 3.05422 3.05923 3.06262 3.06535 3.07753 3.08852 3.09681 3.10053 3.11515 3.12412 3.13603 3.14318 3.15403 3.17001 3.18742 3.19398 3.20213 3.20799 3.21438 3.21916 3.22351 3.23308 3.24356 3.25445 3.25898 3.26775 3.27866 3.28451 3.29113 3.29414 3.30447 3.30861 3.31495 3.31896 3.31938 3.32966 3.34332 3.34781 3.35255 3.36154 3.36812 3.38036 3.39661 3.40698 3.41867 3.42874 3.44266 3.46264 3.47859 3.48214 3.49213 3.49819 3.50735 3.51448 3.54267 3.55429 3.56696 3.57372 3.59935 3.63461 3.64731 3.66109 3.68011 3.70493 3.72815 3.76582 3.77414 3.79568 3.80758 3.81147 3.81351 3.82722 3.83526 3.87011 3.88161 3.92129 3.93854 3.95556 3.96177 3.96409 3.97371 3.98689 3.98930 4.01813 4.05972 4.06669 4.07198 4.09869 4.11145 4.15964 4.16839 4.17197 4.17734 4.20429 4.21317 4.21651 4.23270 4.23556 4.25139 4.28260 4.30308 4.31556 4.35203 4.42596 4.45798 4.47812 4.58284 4.60239 4.60499 4.64309 4.65123 4.73217 4.81844 4.85971 4.90924 4.92970 5.11146 5.14735 5.16698 5.18992 5.24299 5.25000 5.33984 5.51073 6.76687 6.80367 6.80431 6.80997 6.81110 6.81157 6.81331 6.81569 6.81989 6.82276 6.82862 6.82995 6.83337 6.83454 6.83650 6.83715 6.84098 6.84163 6.84243 6.84334 6.84569 6.84742 6.84924 6.85096 6.85422 6.85587 6.85704 6.85750 6.86125 6.86439 6.86627 6.86724 6.86782 6.86972 6.87015 6.87021 6.87062 6.87193 6.87217 6.87254 6.87538 6.87615 6.87837 6.88132 6.88192 6.88307 6.88368 6.88507 6.88590 6.88706 6.88778 6.89022 6.89190 6.89418 6.90083 6.90643 6.90842 6.91243 6.91438 6.92483 6.93357 6.93947 6.94337 6.95026 6.95332 6.95813 6.96082 6.96104 6.96684 6.97193 6.97850 6.99323 7.00907 7.02912 7.03249 7.03414 7.05985 7.10917 7.27676 7.27985 7.38755 7.57436 7.57881 7.58992 8.25091 8.25180 8.25678 8.25826 8.26050 8.26328 8.26768 8.27173 8.28151 8.28373 8.28882 8.29286 8.29858 8.30410 8.30792 8.31306 8.32511 8.33769 8.34512 8.35271 8.37393 8.39155 8.39884 8.40912 8.41824 8.43280 8.46026 8.47090 8.48675 8.49922 8.52458 8.53805 8.54125 8.55404 8.58045 8.58838 8.59661 8.61641 8.62896 8.63556 8.64602 8.68332 8.69881 8.71148 8.75413 8.76262 8.76393 8.77131 8.77895 8.78401 8.81082 8.83074 8.83110 8.84190 8.88292 8.91250 8.95856 8.96376 9.01587 9.02460 22.15005 22.58317 22.59318 22.71271 22.76755 22.91950 23.11439 38.88415 38.90246 38.94798 39.34933 39.36179 39.41466 40.31248 41.17100 56.98878 57.01168 57.02701 57.06718 57.11211 57.12370 57.13973 57.22139 57.23845 57.30616 57.36752 57.38233 104.59932 112.91903 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 C C C C C C H H H H H Te F F F Sb F F F F F F C F F F -0.045922 -0.230191 0.317605 -0.177924 -0.046840 -0.153145 0.178784 0.203332 0.202001 0.178433 0.169062 1.211592 -0.335575 -0.418317 -0.413729 1.851910 -0.453929 -0.410140 -0.417682 -0.417480 -0.425595 -0.401041 0.367328 -0.109861 -0.112704 -0.109972 -0.00000 5.0034 9.2538 0.0602 10.5199 -174.7804 -116.4538 -155.4488 7.3863 3.3144 -0.2081 -25.8861 32.4405 -6.5544 7.3863 3.3144 -0.2081 -13.7395 71.1347 0.8644 57.1599 -28.1018 3.3865 -9.7766 6.5949 -5.7583 11.3587 -4008.2339 -2876.1998 -886.3011 -83.2870 -2.9481 182.9624 -38.4819 16.5037 7.1405 -1216.5069 -808.5066 -651.1690 18.3777 26.2137 6.4492 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3;23,24,25,26,13,14,15,12;17;18;19;20;21;22;16/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:26C3C3C2C3C3C3HHHHHTeFFFSb6FFFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.413105 0.000000 2.204254 1.330644 0.000000 2.841838 2.516044 1.329933 0.000000 2.414914 2.840639 2.203013 1.412925 0.000000 1.385203 2.440134 2.522523 2.440925 1.385551 0.000000 1.084050 2.130165 3.200489 3.925684 3.407155 2.166105 0.000000 2.210447 1.080498 2.177106 3.477629 3.920378 3.439884 2.506709 0.000000 3.921116 3.477259 2.176401 1.080240 2.210379 3.440362 5.004622 4.342344 0.000000 3.406902 3.924498 3.199277 2.129797 1.084075 2.166087 4.320094 5.003918 2.506647 0.000000 2.135259 3.413307 3.604561 3.413829 2.135515 1.082041 2.492690 4.333392 4.333550 2.492396 0.000000 4.669972 3.459633 2.923199 3.608218 4.777130 5.203067 5.409929 3.439073 3.702132 5.576575 6.237756 0.000000 4.805187 3.907873 3.752438 4.443937 5.234520 5.386031 5.337893 3.841939 4.755301 6.019681 6.268551 1.867584 0.000000 4.609518 3.290372 3.469221 4.615386 5.594937 5.587281 5.027868 2.663685 5.021962 6.579038 6.583446 1.949897 2.567997 0.000000 5.739875 4.799065 3.906826 3.961063 5.090170 5.857436 6.608742 5.084201 3.644585 5.578217 6.808993 1.932801 2.560741 3.844541 0.000000 5.967874 4.819596 3.998905 4.212633 5.507999 6.244500 6.819922 4.931118 3.844958 6.087710 7.264417 3.948462 5.796598 4.495727 4.675042 0.000000 6.074877 4.816528 3.939098 4.232080 5.641155 6.405236 6.943821 4.868636 3.818106 6.255644 7.474597 2.561816 4.392041 3.588911 3.035778 1.937567 0.000000 6.714869 5.418265 4.986963 5.593167 6.849849 7.318293 7.372241 5.142482 5.448758 7.590420 8.353283 4.398840 6.153519 4.226309 5.554123 1.876093 2.665645 0.000000 7.771132 6.644942 5.720239 5.714303 7.023732 7.923678 8.661250 6.767691 5.086145 7.431346 8.921450 5.217317 7.068517 5.965651 5.467179 1.873675 2.697252 2.683022 0.000000 6.322574 5.399465 4.755947 4.883607 5.904110 6.531832 7.086624 5.549344 4.636901 6.406318 7.428680 5.555680 7.323817 5.799541 6.389717 1.874192 3.809413 2.690052 2.739148 0.000000 5.672270 4.820030 3.658660 3.251962 4.473585 5.525014 6.676805 5.317877 2.525457 4.776507 6.464135 4.227800 5.907451 5.344392 4.340909 1.882945 2.658086 3.756809 2.679191 2.687375 0.000000 4.162694 2.962313 2.397075 3.061125 4.229313 4.661126 4.947382 3.046315 3.202327 5.046691 5.699993 3.130232 4.741871 3.289587 4.397511 1.918297 2.593152 2.661846 3.787721 2.716175 2.646904 0.000000 6.787324 5.499257 5.071876 5.729806 6.968451 7.412134 7.424810 5.207208 5.627992 7.720954 8.447443 2.218696 3.027630 2.763776 2.848198 4.665968 2.903682 4.492673 5.348983 6.448473 5.421016 4.529293 0.000000 7.619638 6.379560 5.724364 6.124636 7.416694 8.059449 8.361300 6.244873 5.796486 8.030174 9.090966 2.958260 3.816624 3.986111 2.735525 4.844992 2.942228 4.908082 5.109297 6.707346 5.382805 5.132956 1.316217 0.000000 7.194696 5.989613 5.761403 6.503061 7.611359 7.904177 7.705528 5.601776 6.525542 8.393379 8.883602 2.908288 2.872315 3.076116 3.474931 5.924712 4.199378 5.644733 6.669406 7.663632 6.637020 5.557864 1.323290 2.155366 0.000000 7.127659 5.749331 5.439533 6.223919 7.500581 7.876857 7.705149 5.294470 6.155760 8.315584 8.936499 2.937067 4.005022 2.801041 3.953339 4.344335 2.914745 3.670428 4.970416 5.993837 5.524265 4.354378 1.319192 2.153711 2.156356 0.000000 C7H5F12SbTe 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3;23,24,25,26,13,14,15,12;17;18;19;20;21;22;16/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:26C3C3C2C3C3C3HHHHHTeFFFSb6FFFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2286221 0.1793011 0.1195805 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 809 805 805 809 809 MxSgAt= 26 MxSgA2= 26. 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= 34191 NPrTT= 110708 LenC2= 27954 LenP2D= 60904. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 719 RedAO= T EigKep= 1.23D-05 NBF= 719 NBsUse= 719 1.00D-06 EigRej= -1.00D+00 NBFU= 719 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 805 805 805 805 805 MxSgAt= 26 MxSgA2= 26. 1 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. 7931 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= 730000000 NMat= 78 IRICut= 195 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 7.71D-14 1.23D-09 XBig12= 1.46D-01 1.47D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.71D-14 1.23D-09 XBig12= 4.59D-02 3.80D-02. 75 vectors produced by pass 2 Test12= 7.71D-14 1.23D-09 XBig12= 9.48D-04 7.27D-03. 75 vectors produced by pass 3 Test12= 7.71D-14 1.23D-09 XBig12= 1.22D-05 5.15D-04. 75 vectors produced by pass 4 Test12= 7.71D-14 1.23D-09 XBig12= 7.20D-08 3.25D-05. 75 vectors produced by pass 5 Test12= 7.71D-14 1.23D-09 XBig12= 3.63D-10 1.96D-06. 63 vectors produced by pass 6 Test12= 7.71D-14 1.23D-09 XBig12= 6.87D-13 9.13D-08. 7 vectors produced by pass 7 Test12= 7.71D-14 1.23D-09 XBig12= 2.01D-15 4.08D-09. 6 vectors produced by pass 8 Test12= 7.71D-14 1.23D-09 XBig12= 1.17D-15 4.70D-09. 6 vectors produced by pass 9 Test12= 7.71D-14 1.23D-09 XBig12= 2.08D-15 3.58D-09. 6 vectors produced by pass 10 Test12= 7.71D-14 1.23D-09 XBig12= 4.30D-15 5.91D-09. 2 vectors produced by pass 11 Test12= 7.71D-14 1.23D-09 XBig12= 1.29D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 540 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 204.162 -2.192 353.467 11.559 -2.928 244.223 1.96847555e+00 3.64070893e+00 2.36651751e-02 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 6 6 6 6 6 6 1 1 1 1 1 52 9 9 9 51 9 9 9 9 9 9 6 9 9 9 0.001249205 0.001012380 -0.001057992 -0.001926985 -0.004490200 0.001247962 0.002914064 0.012382259 -0.000834207 -0.002434674 -0.004167391 0.000111943 0.001339920 0.000865864 -0.000123680 -0.000347179 -0.000604681 0.000198627 -0.000047902 -0.000683209 0.000187756 -0.000034791 0.001470310 0.000771056 0.000144763 0.001784719 -0.000434837 -0.000041021 -0.000642358 -0.000090192 -0.000396249 -0.000102174 0.000116291 -0.000342173 0.001627235 0.001687742 0.001512646 -0.000749648 -0.000231602 0.001591287 -0.001481458 0.003006833 0.001120380 -0.001067144 -0.004476291 0.014415292 0.006738155 -0.000196491 -0.005648281 -0.001832886 -0.000063101 -0.002099375 -0.001431422 0.002192220 -0.002252178 -0.002032424 -0.000757374 -0.002709353 0.000182304 0.000206227 -0.002326910 -0.001817138 -0.000373666 -0.005006945 -0.004548004 -0.000939353 0.002076657 0.003664664 0.000018630 -0.000765459 -0.001415162 -0.001243732 0.000644524 -0.001220960 -0.000031142 -0.000629262 -0.001441631 0.001108374 0.014415292 0.002930738 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -1975.44765120068 -1975.44765235600 -0.000001155314 -1975.44765236708 -0.000000011077 -1975.44765236954 -0.000000002464 -1975.44765237115 -0.000000001615 -1975.44765237 5 1.658073246503e+03 -1.030412933905e+04 3.801944006664e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40263883634 LenY= 40263190578 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) PT287304.600S 2021-11-25T13:46:43.000 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 C C C C C C Te F F F Sb F F F F F F C F F F 0.132862 -0.026859 0.317605 0.024076 0.131592 0.015917 1.211592 -0.335575 -0.418317 -0.413729 1.851910 -0.453929 -0.410140 -0.417682 -0.417480 -0.425595 -0.401041 0.367328 -0.109861 -0.112704 -0.109972 -0.00000 -24.84323 -24.84243 -24.84186 -24.79538 -24.78516 -24.77840 -24.76497 -24.76494 -24.76475 -24.76333 -24.76020 -24.75638 -10.51503 -10.38932 -10.30956 -10.30878 -10.29934 -10.29929 -10.27712 -6.46289 -5.87740 -4.58719 -4.58565 -4.57848 -4.09813 -4.09761 -4.09644 -1.76993 -1.76443 -1.75960 -1.75756 -1.75725 -1.46042 -1.46019 -1.43658 -1.43548 -1.43507 -1.39493 -1.30400 -1.30335 -1.24750 -1.24552 -1.21770 -1.21371 -1.20674 -1.19961 -1.19104 -1.17574 -1.16847 -0.97762 -0.85754 -0.83283 -0.78163 -0.72624 -0.69920 -0.66989 -0.66016 -0.65459 -0.65375 -0.62440 -0.59801 -0.55301 -0.55092 -0.54276 -0.53892 -0.53544 -0.53221 -0.52601 -0.52359 -0.51852 -0.50831 -0.49851 -0.49405 -0.48731 -0.48310 -0.47960 -0.47649 -0.47437 -0.46691 -0.46595 -0.45881 -0.45394 -0.45012 -0.44804 -0.44674 -0.44466 -0.44390 -0.44150 -0.44000 -0.43777 -0.43631 -0.43541 -0.43083 -0.42571 -0.42204 -0.41919 -0.41837 -0.38548 -0.35810 -0.33249 -0.32514 -0.17964 -0.08956 -0.07382 -0.06220 -0.05013 -0.02044 -0.00869 0.05594 0.07392 0.07842 0.08334 0.08943 0.09613 0.09892 0.09964 0.11436 0.12121 0.12599 0.13334 0.13637 0.15746 0.16804 0.17769 0.18496 0.18701 0.19479 0.19676 0.20411 0.20817 0.21221 0.22372 0.23666 0.23757 0.23894 0.24365 0.26000 0.26293 0.26634 0.27287 0.27807 0.28441 0.29454 0.30281 0.31536 0.31984 0.32905 0.34100 0.34771 0.35498 0.35596 0.36384 0.36911 0.37777 0.38972 0.39986 0.40165 0.40411 0.41317 0.42277 0.42978 0.44166 0.45020 0.45845 0.45972 0.46757 0.48208 0.48536 0.49392 0.49731 0.50153 0.50406 0.51725 0.52077 0.53496 0.54200 0.55020 0.56035 0.56764 0.58413 0.59050 0.59471 0.59670 0.60322 0.61511 0.61981 0.62366 0.63227 0.63900 0.64498 0.65033 0.66077 0.66381 0.67212 0.67766 0.68246 0.69088 0.69611 0.70739 0.70890 0.72071 0.73198 0.73643 0.74343 0.74474 0.75129 0.75674 0.75797 0.76615 0.76886 0.77019 0.77828 0.78419 0.78597 0.78929 0.79806 0.80529 0.80861 0.81134 0.81650 0.82842 0.83387 0.84605 0.86134 0.86420 0.87136 0.87786 0.89426 0.89476 0.90869 0.91266 0.92552 0.93669 0.94687 0.96573 0.96906 0.98267 0.99589 1.00009 1.00834 1.01701 1.01961 1.03199 1.04835 1.05016 1.05862 1.06708 1.07307 1.07588 1.08657 1.09183 1.10113 1.12587 1.12920 1.14481 1.14868 1.16002 1.16238 1.17440 1.17794 1.18287 1.19356 1.19850 1.20935 1.21241 1.22441 1.23801 1.24273 1.25646 1.26124 1.27289 1.28016 1.28957 1.30772 1.31944 1.32458 1.34086 1.35389 1.36098 1.37050 1.38075 1.40953 1.41575 1.42800 1.44722 1.45582 1.46925 1.47454 1.49751 1.50165 1.52123 1.53716 1.54421 1.55838 1.57396 1.58951 1.61609 1.64625 1.65723 1.67852 1.68425 1.69413 1.70032 1.71703 1.74066 1.74976 1.78379 1.80502 1.82891 1.83799 1.86524 1.86941 1.90097 1.90423 1.93080 1.93833 1.94634 1.94830 1.95168 1.95425 1.95480 1.95636 1.96004 1.96728 1.97431 1.97819 1.98204 1.98795 1.99904 2.00585 2.00928 2.01915 2.03635 2.04254 2.04562 2.05142 2.06052 2.06875 2.08313 2.09440 2.10768 2.11530 2.11777 2.12935 2.14125 2.14956 2.15895 2.16843 2.18806 2.19856 2.20474 2.21181 2.22896 2.23638 2.25623 2.26835 2.27503 2.28404 2.29794 2.30668 2.31084 2.32028 2.32532 2.33681 2.34427 2.36144 2.36777 2.38455 2.39354 2.40374 2.41420 2.42113 2.42940 2.43866 2.46626 2.49029 2.50102 2.50538 2.52085 2.52641 2.56736 2.57138 2.57815 2.59005 2.59891 2.60578 2.60940 2.61328 2.62264 2.62817 2.63178 2.64138 2.64325 2.64932 2.66209 2.66672 2.67399 2.72447 2.73236 2.74770 2.75198 2.76279 2.76820 2.77545 2.78237 2.78760 2.80025 2.81066 2.82060 2.83031 2.83922 2.86150 2.89901 2.90774 2.91939 2.92706 2.94711 2.95929 2.96927 2.97591 2.99099 3.00797 3.02372 3.03233 3.03525 3.05288 3.06010 3.06419 3.07905 3.08190 3.09750 3.10396 3.11122 3.13713 3.14977 3.16131 3.16849 3.17460 3.18145 3.18921 3.19966 3.20331 3.21337 3.22428 3.23058 3.24623 3.26023 3.26718 3.27297 3.28002 3.28499 3.28874 3.29362 3.29868 3.30808 3.31395 3.31567 3.32068 3.32533 3.33025 3.33592 3.34568 3.34861 3.35072 3.37483 3.38458 3.39247 3.41436 3.43108 3.43606 3.44269 3.45440 3.45703 3.47198 3.47348 3.49509 3.49848 3.51931 3.52611 3.55594 3.56692 3.60799 3.61484 3.62932 3.63333 3.65494 3.67910 3.70736 3.77168 3.79060 3.79920 3.80252 3.81110 3.82166 3.83411 3.86245 3.87460 3.87776 3.90314 3.93478 3.95457 3.95991 3.96935 3.97106 3.97710 4.00347 4.00698 4.02877 4.04438 4.08030 4.09503 4.10570 4.11329 4.12306 4.14153 4.16216 4.19027 4.19844 4.21259 4.22272 4.23553 4.27031 4.29145 4.32951 4.37625 4.40207 4.45740 4.51155 4.53279 4.54881 4.57925 4.60870 4.66020 4.75639 4.77950 4.87022 4.93253 4.96196 5.02394 5.15517 5.17586 5.18559 5.21424 5.23909 5.27843 5.40655 6.77236 6.80881 6.80889 6.81463 6.81621 6.81678 6.81919 6.82061 6.82949 6.83304 6.83425 6.83578 6.84012 6.84131 6.84417 6.84534 6.84860 6.85355 6.85463 6.85584 6.85797 6.85809 6.85888 6.85944 6.85959 6.86190 6.86400 6.86554 6.86618 6.87031 6.87057 6.87306 6.87708 6.87767 6.88248 6.88282 6.88289 6.88354 6.88408 6.88441 6.88479 6.88579 6.88692 6.88712 6.88832 6.88894 6.89022 6.89204 6.89343 6.89362 6.89582 6.89704 6.90118 6.90361 6.90797 6.90917 6.90962 6.91335 6.92104 6.92848 6.93126 6.94048 6.94706 6.94930 6.95287 6.95751 6.96202 6.96311 6.96632 6.97509 6.98318 6.98826 7.02439 7.02688 7.03560 7.03661 7.03816 7.10779 7.27836 7.28164 7.37975 7.56908 7.57791 7.57824 8.25315 8.25519 8.25998 8.26933 8.27313 8.27642 8.27865 8.28060 8.28303 8.28593 8.29025 8.29398 8.29649 8.29803 8.30019 8.30597 8.31744 8.32080 8.32969 8.33059 8.35144 8.37712 8.39537 8.40486 8.41376 8.41716 8.44673 8.46909 8.49013 8.50514 8.51938 8.53438 8.57679 8.57805 8.58036 8.58984 8.60753 8.61790 8.63313 8.64499 8.65354 8.65701 8.68523 8.69902 8.70713 8.75668 8.76398 8.76812 8.77708 8.78657 8.81096 8.82682 8.83560 8.84872 8.85805 8.91242 8.96645 8.97284 9.02145 9.03166 22.28143 22.55090 22.56292 22.72733 22.82144 22.88357 23.03218 38.83791 38.89960 38.91491 39.36488 39.39269 39.41520 40.30489 41.12242 56.98259 56.98798 57.01211 57.04201 57.07677 57.10374 57.14315 57.19060 57.27205 57.31051 57.31661 57.39171 104.59203 112.92867 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 C C C C C C H H H H H Te F F F Sb F F F F F F C F F F 0.041219 -0.232452 0.354121 -0.215245 0.045383 -0.219980 0.194149 0.223567 0.218775 0.193955 0.176731 1.226477 -0.341795 -0.437385 -0.422154 1.852029 -0.472559 -0.435012 -0.439142 -0.440019 -0.438962 -0.457493 0.378954 -0.116061 -0.118112 -0.118987 -0.00000 2.98212128e+00 5.85404205e+00 -6.86750998e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5798 14.8795 -0.1746 16.6998 -184.0932 -100.4542 -155.3664 11.0925 6.0940 -0.6883 -37.4553 46.1837 -8.7285 11.0925 6.0940 -0.6883 10.3215 164.6513 1.8610 68.9157 -14.3613 7.1048 -5.1760 15.4380 -5.4810 18.7578 -4208.9129 -2838.2465 -873.9929 -74.5343 5.2928 227.1562 -39.6736 19.6005 6.1731 -1308.6113 -830.3194 -701.8478 22.5762 68.1398 15.8221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1975.4476524 7.475E-9 4.647E-6 -28.1180447,34.400475,-6.2824303,7.9520537,3.9250945,-1.304508 C01 [X(C7H5F12Sb1Te1)] 2.9453391 5.8710692 -0.1519732 0.000006123 -0.000002863 0.000003761 0.000004030 -0.000002519 0.000003297 0.000006380 0.000000182 0.000000949 0.000003783 0.000001154 0.000002802 0.000004725 0.000002052 0.000005330 0.000006860 -0.000000992 0.000005470 0.000008193 -0.000005579 0.000004757 0.000003994 -0.000004881 0.000001268 0.000001137 0.000002885 0.000003913 0.000004845 0.000003482 0.000006125 0.000008589 -0.000001362 0.000007051 -0.000005567 -0.000003225 -0.000002085 -0.000001738 -0.000005305 -0.000004370 -0.000001939 -0.000006602 -0.000002713 -0.000005899 0.000001471 -0.000003858 0.000001608 0.000009108 -0.000000483 -0.000003135 0.000003252 -0.000004740 -0.000002673 0.000001431 -0.000001471 -0.000005931 0.000007513 -0.000001174 -0.000001257 0.000006571 0.000002605 -0.000003861 0.000007251 0.000001661 -0.000001510 -0.000001681 0.000000941 -0.000004810 -0.000004574 -0.000007941 -0.000007848 -0.000000610 -0.000007240 -0.000006540 -0.000004826 -0.000007771 -0.000007557 -0.000001332 -0.000006083 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3;23,24,25,26,13,14,15,12;17;18;19;20;21;22;16/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:26C3C3C2C3C3C3HHHHHTeFFFSb6FFFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 72 C1[X(C7H5F12SbTe)] 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3;23,24,25,26,13,14,15,12;17;18;19;20;21;22;16/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:26C3C3C2C3C3C3HHHHHTeFFFSb6FFFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/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 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 121 19 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 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 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 3.6000000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "SbF6_PhTeF3CF3_PhTS_5mem_TS.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 1 1 1 2 2 3 3 3 4 4 5 5 6 12 12 12 12 12 16 16 16 16 16 16 23 23 23 2 6 7 3 8 4 12 22 5 9 6 10 11 13 14 15 17 23 17 18 19 20 21 22 24 25 26 1.4131 1.3852 1.0841 1.3306 1.0805 1.3299 2.9232 2.3971 1.4129 1.0802 1.3856 1.0841 1.082 1.8676 1.9499 1.9328 2.5618 2.2187 1.9376 1.8761 1.8737 1.8742 1.8829 1.9183 1.3162 1.3233 1.3192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 17 17 17 17 17 18 18 18 19 19 20 20 21 12 3 12 12 12 24 24 25 1 1 1 2 2 2 3 3 3 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 17 22 23 23 23 23 23 23 6 7 7 3 8 8 4 12 22 12 22 22 5 9 9 6 10 10 5 11 11 13 14 15 17 14 15 23 17 23 17 23 23 18 19 21 22 19 20 22 20 21 21 22 22 16 16 24 25 26 25 26 26 121.3814 116.4694 122.148 106.8684 124.3202 128.7972 142.0554 102.2705 101.3798 110.362 106.9217 71.3019 106.831 128.817 124.3519 121.4354 116.449 122.1135 121.2839 119.3595 119.3543 100.81 88.4332 105.3038 91.5629 84.5214 84.7052 95.2345 104.582 82.7879 83.7234 86.3493 74.4151 88.674 90.0816 88.1604 84.5224 91.3711 91.6628 89.0912 93.9162 90.9901 91.3307 91.4754 88.2608 122.0856 135.5527 111.0335 107.6914 109.5982 109.4873 109.615 109.3794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 13 14 17 18 19 3 13 14 17 18 19 12 12 12 16 16 16 12 12 12 16 16 16 23 17 15 20 21 22 23 17 15 20 21 22 13 3 3 18 17 17 13 3 3 18 17 17 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 196.0445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 192.3729 193.737 180.3368 176.8345 174.6039 169.5638 171.3318 171.5314 175.9912 182.3576 179.4165 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 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 4 4 10 10 3 14 15 23 13 13 13 14 14 14 15 15 15 17 17 17 18 19 21 22 17 18 20 21 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 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 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 23 23 23 23 23 23 23 23 23 5 5 5 5 6 6 6 6 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 22 22 22 22 3 8 3 8 5 11 5 11 4 12 22 4 12 22 5 9 5 9 5 9 13 14 15 17 13 14 15 17 13 14 15 17 16 16 16 24 25 26 24 25 26 24 25 26 6 10 6 10 1 11 1 11 16 16 16 16 24 25 26 24 25 26 24 25 26 24 25 26 12 12 12 12 3 3 3 3 1.9421 -179.322 -178.4493 0.2866 -0.3858 179.0586 -179.972 -0.5276 -5.1983 143.8981 -143.0126 176.1413 -34.7623 38.327 5.0823 -174.844 -142.5525 37.5212 141.6003 -38.326 -59.3575 24.7617 -146.7697 129.3107 100.9568 -174.9239 13.5447 -70.3749 -157.3803 -73.261 115.2076 31.288 -174.5594 31.0106 -75.309 -173.9531 -46.6426 69.9217 -8.7996 118.5109 -124.9247 89.1072 -143.5823 -27.0179 -1.7112 178.8098 178.2192 -1.2597 0.252 -179.1925 179.7012 0.2567 -24.6911 64.0961 -129.9171 142.1359 -107.9779 11.8775 130.7775 168.2355 -71.9091 46.9909 -23.6422 96.2131 -144.8868 60.8526 -179.2921 -60.392 -93.7048 174.9256 83.9376 -4.4909 63.5276 152.2826 -116.0773 -24.7904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01295 0.00068 0.00125 0.00199 0.00278 0.00305 0.00617 0.00684 0.00737 0.00828 0.01025 0.01475 0.01584 0.01688 0.01815 0.02141 0.02416 0.02534 0.02880 0.03034 0.03430 0.03722 0.04217 0.04712 0.04935 0.05263 0.05495 0.06023 0.07040 0.07572 0.07698 0.08020 0.08416 0.09143 0.09673 0.09970 0.10692 0.10841 0.11081 0.11374 0.11705 0.11791 0.12196 0.13243 0.13767 0.16692 0.17832 0.18158 0.19333 0.19522 0.20544 0.21473 0.25270 0.26135 0.26282 0.26571 0.26867 0.29749 0.32474 0.36346 0.36405 0.36813 0.36910 0.37158 0.37267 0.37817 0.41311 0.41573 0.45340 0.53061 0.55981 0.56992 R7 R8 D19 D11 D17 1 0.61983 -0.41156 0.20812 -0.19746 0.18225 D10 D20 D14 D18 D13 Angle between quadratic step and forces= 75.02 degrees. 1 2 0.00042479 0.00000015 0.00000011 0.00000002 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 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 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 2.67038 2.61765 2.04856 2.51455 2.04184 2.51321 5.52405 4.52981 2.67004 2.04136 2.61831 2.04861 2.04476 3.52922 3.68477 3.65246 4.84113 4.19273 3.66147 3.54530 3.54073 3.54171 3.55825 3.62506 2.48729 2.50065 2.49291 2.11851 2.03277 2.13189 1.86521 2.16980 2.24793 2.47933 1.78496 1.76941 1.92618 1.86614 1.24445 1.86455 2.24828 2.17035 2.11945 2.03242 2.13128 2.11680 2.08322 2.08312 1.75947 1.54345 1.83790 1.59807 1.47518 1.47839 1.66216 1.82530 1.44492 1.46125 1.50708 1.29879 1.54765 1.57222 1.53869 1.47519 1.59473 1.59982 1.55493 1.63915 1.58808 1.59402 1.59655 1.54044 2.13080 2.36584 1.93790 1.87957 1.91285 1.91091 1.91314 1.90903 3.42162 3.35754 3.38135 3.14747 3.08634 3.04741 2.95945 2.99030 2.99379 3.07163 3.18274 3.13141 0.03390 -3.12976 -3.11453 0.00500 -0.00673 3.12516 -3.14110 -0.00921 -0.09073 2.51150 -2.49604 3.07425 -0.60672 0.66893 0.08870 -3.05160 -2.48801 0.65487 2.47139 -0.66891 -1.03598 0.43217 -2.56161 2.25690 1.76203 -3.05300 0.23640 -1.22827 -2.74680 -1.27865 2.01075 0.54608 -3.04664 0.54124 -1.31439 -3.03605 -0.81407 1.22036 -0.15358 2.06841 -2.18035 1.55521 -2.50598 -0.47155 -0.02987 3.12082 3.11051 -0.02199 0.00440 -3.12750 3.13638 0.00448 -0.43094 1.11869 -2.26748 2.48074 -1.88457 0.20730 2.28250 2.93626 -1.25505 0.82015 -0.41263 1.67924 -2.52875 1.06208 -3.12924 -1.05404 -1.63546 3.05303 1.46499 -0.07838 1.10877 2.65783 -2.02593 -0.43267 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00001 0.00024 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00003 0.00010 0.00005 -0.00014 0.00001 -0.00016 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00018 0.00010 -0.00007 -0.00019 0.00000 -0.00001 -0.00001 0.00024 -0.00004 -0.00022 0.00004 0.00007 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00010 -0.00014 0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00017 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00026 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00017 0.00001 -0.00004 -0.00018 -0.00002 0.00003 -0.00002 0.00003 0.00018 0.00023 0.00025 0.00026 0.00022 0.00050 0.00025 0.00026 0.00022 0.00051 0.00026 0.00027 0.00023 0.00051 -0.00052 -0.00064 -0.00045 0.00048 0.00056 0.00052 0.00052 0.00060 0.00056 0.00055 0.00063 0.00059 0.00001 0.00002 -0.00004 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00093 -0.00087 -0.00088 -0.00098 0.00032 0.00034 0.00032 0.00032 0.00034 0.00032 0.00032 0.00033 0.00032 0.00007 0.00009 0.00007 0.00067 0.00066 0.00066 0.00065 -0.00008 -0.00008 -0.00009 -0.00008 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00024 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00003 0.00010 0.00005 -0.00014 0.00001 -0.00016 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00018 0.00010 -0.00007 -0.00019 0.00000 -0.00001 -0.00001 0.00024 -0.00004 -0.00022 0.00004 0.00007 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00010 -0.00014 0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00017 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00026 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00017 0.00001 -0.00004 -0.00018 -0.00002 0.00003 -0.00002 0.00003 0.00018 0.00023 0.00025 0.00026 0.00022 0.00050 0.00025 0.00026 0.00022 0.00051 0.00026 0.00027 0.00023 0.00051 -0.00052 -0.00064 -0.00045 0.00048 0.00056 0.00052 0.00052 0.00060 0.00056 0.00055 0.00063 0.00059 0.00001 0.00002 -0.00004 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00093 -0.00087 -0.00088 -0.00098 0.00032 0.00034 0.00032 0.00032 0.00034 0.00032 0.00032 0.00033 0.00032 0.00007 0.00009 0.00007 0.00067 0.00066 0.00066 0.00065 -0.00008 -0.00008 -0.00009 -0.00008 2.67039 2.61765 2.04856 2.51454 2.04184 2.51320 5.52428 4.52978 2.67004 2.04136 2.61831 2.04861 2.04476 3.52923 3.68478 3.65247 4.84123 4.19272 3.66146 3.54531 3.54073 3.54171 3.55825 3.62507 2.48729 2.50065 2.49292 2.11851 2.03277 2.13188 1.86518 2.16980 2.24795 2.47937 1.78506 1.76946 1.92604 1.86615 1.24430 1.86454 2.24827 2.17037 2.11944 2.03242 2.13129 2.11680 2.08322 2.08312 1.75965 1.54355 1.83783 1.59788 1.47518 1.47838 1.66214 1.82554 1.44488 1.46103 1.50712 1.29886 1.54765 1.57223 1.53869 1.47519 1.59473 1.59981 1.55492 1.63914 1.58808 1.59403 1.59655 1.54045 2.13069 2.36570 1.93793 1.87957 1.91282 1.91091 1.91314 1.90903 3.42179 3.35753 3.38137 3.14746 3.08635 3.04742 2.95949 2.99005 2.99383 3.07162 3.18275 3.13142 0.03389 -3.12975 -3.11453 0.00501 -0.00674 3.12516 -3.14111 -0.00921 -0.09070 2.51147 -2.49621 3.07425 -0.60676 0.66875 0.08868 -3.05158 -2.48803 0.65490 2.47157 -0.66869 -1.03574 0.43243 -2.56139 2.25740 1.76228 -3.05274 0.23662 -1.22777 -2.74655 -1.27838 2.01098 0.54659 -3.04715 0.54060 -1.31484 -3.03557 -0.81351 1.22089 -0.15306 2.06901 -2.17978 1.55576 -2.50535 -0.47096 -0.02986 3.12084 3.11048 -0.02201 0.00440 -3.12750 3.13637 0.00447 -0.43187 1.11781 -2.26836 2.47976 -1.88425 0.20764 2.28282 2.93659 -1.25471 0.82047 -0.41232 1.67957 -2.52844 1.06215 -3.12915 -1.05397 -1.63479 3.05369 1.46564 -0.07773 1.10868 2.65775 -2.02602 -0.43276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001778 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.836252e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 12 12 12 12 12 16 16 16 16 16 16 23 23 23 2 6 7 3 8 4 12 22 5 9 6 10 11 13 14 15 17 23 17 18 19 20 21 22 24 25 26 1.4131 1.3852 1.0841 1.3306 1.0805 1.3299 2.9232 2.3971 1.4129 1.0802 1.3856 1.0841 1.082 1.8676 1.9499 1.9328 2.5618 2.2187 1.9376 1.8761 1.8737 1.8742 1.8829 1.9183 1.3162 1.3233 1.3192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 3 3 3 3 13 13 13 14 14 15 15 17 17 17 17 17 18 18 18 19 19 20 20 21 12 3 12 12 12 24 24 25 1 1 1 2 2 2 3 3 3 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 17 22 23 23 23 23 23 23 6 7 7 3 8 8 4 12 22 12 22 22 5 9 9 6 10 10 5 11 11 13 14 15 17 14 15 23 17 23 17 23 23 18 19 21 22 19 20 22 20 21 21 22 22 16 16 24 25 26 25 26 26 121.3814 116.4694 122.148 106.8684 124.3202 128.7972 142.0554 102.2705 101.3798 110.362 106.9217 71.3019 106.831 128.817 124.3519 121.4354 116.449 122.1135 121.2839 119.3595 119.3543 100.81 88.4332 105.3038 91.5629 84.5214 84.7052 95.2345 104.582 82.7879 83.7234 86.3493 74.4151 88.674 90.0816 88.1604 84.5224 91.3711 91.6628 89.0912 93.9162 90.9901 91.3307 91.4754 88.2608 122.0856 135.5527 111.0335 107.6914 109.5982 109.4873 109.615 109.3794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 13 14 17 18 19 3 13 14 17 18 12 12 12 16 16 16 12 12 12 16 16 23 17 15 20 21 22 23 17 15 20 21 13 3 3 18 17 17 13 3 3 18 17 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 196.0445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 192.3729 193.737 180.3368 176.8345 174.6039 169.5638 171.3318 171.5314 175.9912 182.3576 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 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 4 4 10 10 3 14 15 23 13 13 13 14 14 14 15 15 15 17 17 17 18 19 21 22 17 18 20 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 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 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 23 23 23 23 23 23 23 23 23 5 5 5 5 6 6 6 6 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 22 22 22 3 8 3 8 5 11 5 11 4 12 22 4 12 22 5 9 5 9 5 9 13 14 15 17 13 14 15 17 13 14 15 17 16 16 16 24 25 26 24 25 26 24 25 26 6 10 6 10 1 11 1 11 16 16 16 16 24 25 26 24 25 26 24 25 26 24 25 26 12 12 12 12 3 3 3 1.9421 -179.322 -178.4493 0.2866 -0.3858 179.0586 -179.972 -0.5276 -5.1983 143.8981 -143.0126 176.1413 -34.7623 38.327 5.0823 -174.844 -142.5525 37.5212 141.6003 -38.326 -59.3575 24.7617 -146.7697 129.3107 100.9568 -174.9239 13.5447 -70.3749 -157.3803 -73.261 115.2076 31.288 -174.5594 31.0106 -75.309 -173.9531 -46.6426 69.9217 -8.7996 118.5109 -124.9247 89.1072 -143.5823 -27.0179 -1.7112 178.8098 178.2192 -1.2597 0.252 -179.1925 179.7012 0.2567 -24.6911 64.0961 -129.9171 142.1359 -107.9779 11.8775 130.7775 168.2355 -71.9091 46.9909 -23.6422 96.2131 -144.8868 60.8526 -179.2921 -60.392 -93.7048 174.9256 83.9376 -4.4909 63.5276 152.2826 -116.0773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 832 A 719 A 719 1220 832 101 101 2868.6956527955 26 26 26 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) -0.0312192868 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.413105 0.000000 2.204254 1.330644 0.000000 2.841838 2.516044 1.329933 0.000000 2.414914 2.840639 2.203013 1.412925 0.000000 1.385203 2.440134 2.522523 2.440925 1.385551 0.000000 1.084050 2.130165 3.200489 3.925684 3.407155 2.166105 0.000000 2.210447 1.080498 2.177106 3.477629 3.920378 3.439884 2.506709 0.000000 3.921116 3.477259 2.176401 1.080240 2.210379 3.440362 5.004622 4.342344 0.000000 3.406902 3.924498 3.199277 2.129797 1.084075 2.166087 4.320094 5.003918 2.506647 0.000000 2.135259 3.413307 3.604561 3.413829 2.135515 1.082041 2.492690 4.333392 4.333550 2.492396 0.000000 4.669972 3.459633 2.923199 3.608218 4.777130 5.203067 5.409929 3.439073 3.702132 5.576575 6.237756 0.000000 4.805187 3.907873 3.752438 4.443937 5.234520 5.386031 5.337893 3.841939 4.755301 6.019681 6.268551 1.867584 0.000000 4.609518 3.290372 3.469221 4.615386 5.594937 5.587281 5.027868 2.663685 5.021962 6.579038 6.583446 1.949897 2.567997 0.000000 5.739875 4.799065 3.906826 3.961063 5.090170 5.857436 6.608742 5.084201 3.644585 5.578217 6.808993 1.932801 2.560741 3.844541 0.000000 5.967874 4.819596 3.998905 4.212633 5.507999 6.244500 6.819922 4.931118 3.844958 6.087710 7.264417 3.948462 5.796598 4.495727 4.675042 0.000000 6.074877 4.816528 3.939098 4.232080 5.641155 6.405236 6.943821 4.868636 3.818106 6.255644 7.474597 2.561816 4.392041 3.588911 3.035778 1.937567 0.000000 6.714869 5.418265 4.986963 5.593167 6.849849 7.318293 7.372241 5.142482 5.448758 7.590420 8.353283 4.398840 6.153519 4.226309 5.554123 1.876093 2.665645 0.000000 7.771132 6.644942 5.720239 5.714303 7.023732 7.923678 8.661250 6.767691 5.086145 7.431346 8.921450 5.217317 7.068517 5.965651 5.467179 1.873675 2.697252 2.683022 0.000000 6.322574 5.399465 4.755947 4.883607 5.904110 6.531832 7.086624 5.549344 4.636901 6.406318 7.428680 5.555680 7.323817 5.799541 6.389717 1.874192 3.809413 2.690052 2.739148 0.000000 5.672270 4.820030 3.658660 3.251962 4.473585 5.525014 6.676805 5.317877 2.525457 4.776507 6.464135 4.227800 5.907451 5.344392 4.340909 1.882945 2.658086 3.756809 2.679191 2.687375 0.000000 4.162694 2.962313 2.397075 3.061125 4.229313 4.661126 4.947382 3.046315 3.202327 5.046691 5.699993 3.130232 4.741871 3.289587 4.397511 1.918297 2.593152 2.661846 3.787721 2.716175 2.646904 0.000000 6.787324 5.499257 5.071876 5.729806 6.968451 7.412134 7.424810 5.207208 5.627992 7.720954 8.447443 2.218696 3.027630 2.763776 2.848198 4.665968 2.903682 4.492673 5.348983 6.448473 5.421016 4.529293 0.000000 7.619638 6.379560 5.724364 6.124636 7.416694 8.059449 8.361300 6.244873 5.796486 8.030174 9.090966 2.958260 3.816624 3.986111 2.735525 4.844992 2.942228 4.908082 5.109297 6.707346 5.382805 5.132956 1.316217 0.000000 7.194696 5.989613 5.761403 6.503061 7.611359 7.904177 7.705528 5.601776 6.525542 8.393379 8.883602 2.908288 2.872315 3.076116 3.474931 5.924712 4.199378 5.644733 6.669406 7.663632 6.637020 5.557864 1.323290 2.155366 0.000000 7.127659 5.749331 5.439533 6.223919 7.500581 7.876857 7.705149 5.294470 6.155760 8.315584 8.936499 2.937067 4.005022 2.801041 3.953339 4.344335 2.914745 3.670428 4.970416 5.993837 5.524265 4.354378 1.319192 2.153711 2.156356 0.000000 C7H5F12SbTe 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 0 561.4157383999998 AuxInfo=1/1/N:6,1,5,2,4,3;23,24,25,26,13,14,15,12;17;18;19;20;21;22;16/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:26C3C3C2C3C3C3HHHHHTeFFFSb6FFFFFFCFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;;s12;s12;s12;;s16;s16;s16;s16;s16;s16;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2286221 0.1793011 0.1195805 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= 34191 NPrTT= 110708 LenC2= 27954 LenP2D= 60904. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 719 RedAO= T EigKep= 1.23D-05 NBF= 719 NBsUse= 719 1.00D-06 EigRej= -1.00D+00 NBFU= 719 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 805 805 805 805 805 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1975.44765237113 -1975.44765237 1 1.658073219357e+03 -1.030412934233e+04 3.801944037091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40263883634 LenY= 40263190578 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. 7938 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= 710000000 NMat= 78 IRICut= 195 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.71D-14 1.23D-09 XBig12= 2.60D+02 7.78D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.71D-14 1.23D-09 XBig12= 2.68D+01 6.45D-01. 78 vectors produced by pass 2 Test12= 7.71D-14 1.23D-09 XBig12= 3.10D-01 9.29D-02. 78 vectors produced by pass 3 Test12= 7.71D-14 1.23D-09 XBig12= 4.29D-03 7.16D-03. 78 vectors produced by pass 4 Test12= 7.71D-14 1.23D-09 XBig12= 3.84D-05 6.33D-04. 78 vectors produced by pass 5 Test12= 7.71D-14 1.23D-09 XBig12= 1.51D-07 4.00D-05. 62 vectors produced by pass 6 Test12= 7.71D-14 1.23D-09 XBig12= 4.68D-10 1.77D-06. 6 vectors produced by pass 7 Test12= 7.71D-14 1.23D-09 XBig12= 1.32D-12 9.55D-08. 3 vectors produced by pass 8 Test12= 7.71D-14 1.23D-09 XBig12= 4.89D-15 3.66D-09. 2 vectors produced by pass 9 Test12= 7.71D-14 1.23D-09 XBig12= 1.35D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 541 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.343 -5.542 301.273 15.348 -1.112 195.501 192.119 1.702 308.411 23.249 -1.845 244.416 (Enter /home/kwy/g16/l716.exe) PT53024.900S 2021-11-25T14:03:51.000 -24.84323 -24.84243 -24.84186 -24.79538 -24.78516 -24.77840 -24.76497 -24.76494 -24.76475 -24.76333 -24.76020 -24.75638 -10.51503 -10.38932 -10.30956 -10.30878 -10.29934 -10.29929 -10.27712 -6.46289 -5.87740 -4.58719 -4.58565 -4.57848 -4.09813 -4.09761 -4.09644 -1.76993 -1.76443 -1.75960 -1.75756 -1.75725 -1.46042 -1.46019 -1.43658 -1.43548 -1.43507 -1.39493 -1.30400 -1.30335 -1.24750 -1.24552 -1.21770 -1.21371 -1.20674 -1.19961 -1.19104 -1.17574 -1.16847 -0.97762 -0.85754 -0.83283 -0.78163 -0.72624 -0.69920 -0.66989 -0.66016 -0.65459 -0.65375 -0.62440 -0.59801 -0.55301 -0.55092 -0.54276 -0.53892 -0.53544 -0.53221 -0.52601 -0.52359 -0.51852 -0.50831 -0.49851 -0.49405 -0.48731 -0.48310 -0.47960 -0.47649 -0.47437 -0.46690 -0.46595 -0.45881 -0.45393 -0.45012 -0.44804 -0.44674 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