Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 16-Jun-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 157 157 1042 (5D, 7F) def2TZVP 102 102 C1[X(C6H6F20Sb3Te)] C1[X(C6H6F20Sb3Te)] RPBE1PBE def2TZVP FTS #p opt=(ts,noeigen,maxstep=10,recalc=20,notrust,gdiis) freqscrf=(solvent=dmso) def2tzvp em=gd3bj pbe1pbe 944.912264 1 1 AuxInfo=1/1/N:25,20,24,21,23,22,13,32,33,34,35,31;3;6;7;8;10;11;12;14;15;16;17;18;19;5;9;2;4;1/E:(2,3)(4,5)(7,8,9,10,11);;;;;;;;;;;;;;;;;;/CRV:2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;;;;;;;/rA:36Sb6Sb6FSb6F2FFFF2FFFF2FFFFFFC3C3C3C3C3CHHHHHTeFFFFH/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;s13s22;s31;s31;s31;s31;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/TZ_solv/Protonated/TZ/Sb3F16_TS_HPhTeF4.log chk=Sb3F16_TS_HPhTeF4.chk #p opt=(ts,noeigen,maxstep=10,recalc=20,notrust,gdiis) freq scrf=(solv 1/5=1,8=10,9=1,10=4,11=1,18=20,19=11,26=3,38=1,71=20/1,3 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=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=10,9=1,10=4,11=1,18=20,19=11,26=3,71=20/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=2,72=21,74=-13,124=41,140=1/1,2,3 4/5=5,16=3,69=1/1 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=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=10,9=1,11=1,18=20,19=11,26=3,71=20/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 121 121 19 121 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 19 1 120.9038000 120.9038000 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 129.9067000 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 5 5 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 13 20 20 20 21 21 22 22 23 23 24 24 25 25 31 31 31 31 9 15 16 17 18 19 3 5 6 7 8 9 5 10 11 12 13 14 31 21 25 26 22 27 23 31 24 28 25 29 30 36 32 33 34 35 2.0663 1.8829 1.8813 1.884 1.8926 2.0562 1.882 2.0658 1.8839 1.8819 1.8822 2.067 2.0703 1.8829 1.8924 1.882 2.0475 1.8825 2.1544 1.3662 1.4596 1.0935 1.404 1.0908 1.4041 2.3499 1.3673 1.091 1.459 1.0935 1.1138 1.1131 1.8874 1.9146 1.9111 1.8768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 9 9 15 15 15 15 16 16 17 17 18 3 3 3 3 5 5 5 5 6 6 6 7 8 5 5 5 5 10 10 10 11 11 11 12 12 13 2 1 4 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 20 20 20 24 24 30 13 13 13 13 22 22 22 32 32 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 5 9 13 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 31 31 31 15 16 18 19 16 17 18 19 17 18 18 19 19 6 7 8 9 6 7 8 9 7 8 9 8 9 10 11 12 13 11 12 14 12 13 14 13 14 14 4 2 31 25 26 26 22 27 27 23 31 31 24 28 28 25 29 29 24 30 36 30 36 36 22 33 34 35 32 33 34 33 34 35 35 35 85.0138 89.1471 82.49 81.1337 95.7883 96.1498 163.1803 83.6177 100.2096 95.2387 94.3475 89.4954 83.3705 95.1701 100.1411 95.3323 89.3437 84.5673 88.9758 82.9021 81.5562 95.5859 162.7809 82.3466 95.9498 84.1681 88.6557 83.9149 83.272 81.4485 94.6356 95.5596 99.7861 163.4062 83.0263 95.2964 84.679 95.8298 90.1116 150.6698 152.8166 155.1283 122.0846 119.1559 118.7572 115.417 122.0487 122.5343 127.8076 111.2392 110.2173 115.4635 122.3956 122.1403 121.9939 119.1668 118.8312 117.2047 109.4616 110.0293 109.2088 110.1787 99.2584 87.741 87.8261 88.9943 81.9635 97.3015 89.9523 98.9587 91.2557 91.1084 92.9376 85.2026 85.3991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 9 16 3 7 5 10 13 22 33 9 16 3 7 5 10 13 22 33 1 1 2 2 4 4 31 31 31 1 1 2 2 4 4 31 31 31 17 19 5 9 14 13 32 35 34 17 19 5 9 14 13 32 35 34 15 9 6 3 10 5 22 13 13 15 9 6 3 10 5 22 13 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.1636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2808 179.7374 189.4848 188.4418 170.1042 185.0425 169.7045 176.8204 189.5919 180.1855 189.1809 178.8856 180.0186 178.639 179.0862 184.5024 189.0453 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 15 16 18 19 6 7 8 9 3 5 6 8 10 11 12 13 5 11 12 14 4 4 4 4 25 25 26 26 21 21 21 26 26 26 20 20 27 27 21 21 31 31 21 21 21 21 23 23 23 23 22 22 28 28 23 23 23 29 29 29 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 13 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 9 9 9 9 5 5 5 5 9 9 9 9 5 5 5 5 13 13 13 13 31 31 31 31 21 21 21 21 25 25 25 25 25 25 22 22 22 22 23 23 23 23 31 31 31 31 31 31 31 31 24 24 24 24 25 25 25 25 25 25 2 2 2 2 4 4 4 4 1 1 1 1 2 2 2 2 31 31 31 31 22 33 34 35 22 27 22 27 24 30 36 24 30 36 23 31 23 31 24 28 24 28 13 32 33 34 13 32 33 34 25 29 25 29 20 30 36 20 30 36 -26.9422 68.9436 164.3412 -111.2419 33.8945 -61.8155 -157.9406 116.9373 -96.1691 82.92 168.5253 -0.7413 56.8058 -38.0013 152.565 -121.8332 161.3074 76.4482 -114.7187 -18.8741 -123.1364 -33.0983 137.8564 52.3612 0.3568 -179.5946 179.7981 -0.1534 0.2088 125.2379 -126.6764 -179.2346 -54.2055 53.8802 -1.6496 138.7798 178.3016 -41.269 2.175 -177.5624 -138.5722 41.6905 53.2087 -125.8776 -34.6177 141.8333 -159.2265 21.6873 112.9472 -70.6018 -1.4023 179.6422 178.3358 -0.6198 0.3568 -124.7985 127.169 179.3157 54.1604 -53.8721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1208 A 1042 A 1795 1208 6271.4233271670 36 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= 70125 NPrTT= 227507 LenC2= 53341 LenP2D= 112210. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 1042 RedAO= T EigKep= 1.17D-05 NBF= 1042 NBsUse= 1042 1.00D-06 EigRej= -1.00D+00 NBFU= 1042 Berny optimization. saddle point Step number 51 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.20663 0.00018 0.00067 0.00080 0.00213 0.00878 0.01101 0.01298 0.01445 0.01744 0.01823 0.01956 0.02073 0.02227 0.02370 0.02570 0.02871 0.03204 0.03521 0.03601 0.03798 0.03980 0.04114 0.04239 0.04488 0.04572 0.04921 0.05110 0.05277 0.05453 0.05603 0.05859 0.06095 0.06316 0.06804 0.07064 0.07267 0.07579 0.07696 0.08227 0.08663 0.08852 0.08895 0.09555 0.09837 0.10246 0.10551 0.10579 0.10826 0.11109 0.11436 0.11511 0.11945 0.12203 0.12411 0.12701 0.12846 0.13071 0.13223 0.13655 0.14760 0.15039 0.15686 0.15781 0.16408 0.16795 0.17112 0.17306 0.18826 0.20585 0.23326 0.24653 0.26737 0.29030 0.29238 0.29333 0.29483 0.29913 0.29949 0.30088 0.30178 0.30325 0.30330 0.30828 0.31448 0.31587 0.31736 0.32313 0.32372 0.32771 0.33760 0.36611 0.36635 0.36871 0.37520 0.39059 0.39777 0.47226 0.55507 1.21089 1.85800 2.83571 R6 R26 D41 D36 D38 1 0.50404 0.44507 0.21430 -0.20871 -0.20037 D42 A42 D1 R19 A41 1 2 0.00011510 0.00000029 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 3.87375 3.49447 3.49047 3.49310 3.50026 3.83497 3.49143 3.82942 3.49992 3.49013 3.49104 3.86159 3.89486 3.49803 3.49804 3.49462 3.77689 3.49498 4.13447 2.56862 2.75038 2.04855 2.63464 2.04267 2.63570 4.53912 2.57090 2.04403 2.75030 2.04863 2.08947 2.09042 3.47976 3.55229 3.54699 3.45766 1.47168 1.55288 1.45175 1.42628 1.66135 1.66735 2.85768 1.46262 1.73394 1.65727 1.66380 1.57010 1.46838 1.65066 1.73502 1.65939 1.54318 1.47844 1.56524 1.46154 1.43984 1.66161 2.86185 1.44817 1.67212 1.47536 1.53817 1.47876 1.45024 1.42996 1.63694 1.64359 1.72505 2.88340 1.48024 1.66692 1.48694 1.66791 1.59011 2.71577 2.67254 2.71730 2.13028 2.08054 2.07237 2.00954 2.13390 2.13927 2.24233 1.90891 1.91211 2.00814 2.13904 2.13594 2.13045 2.08008 2.07261 2.04350 1.91249 1.91437 1.91137 1.91609 1.74205 1.54513 1.51560 1.54703 1.42418 1.69744 1.56348 1.73856 1.60154 1.60195 1.61463 1.48282 1.48651 3.13903 2.97917 3.12910 3.27820 3.26322 2.96813 3.24257 2.96931 3.06262 3.28800 3.13908 3.30039 3.12198 3.12820 3.13235 3.11662 3.22838 3.30417 -0.40513 1.25848 2.91854 -1.88060 0.67490 -0.98761 -2.66096 2.13376 -2.10718 1.02807 2.52129 -0.44470 1.41510 -0.22518 3.06323 -1.71725 -3.12221 1.67061 -1.66161 0.00503 -2.89675 -1.33187 1.64715 0.15805 0.01935 3.12856 -3.12195 -0.01275 0.01678 2.20636 -2.18100 -3.12511 -0.93552 0.96031 -0.06965 2.32338 3.10444 -0.78572 0.07395 -3.08003 -2.31803 0.81118 1.00415 -2.11247 -0.51161 2.54648 -2.73839 0.42817 2.02903 -1.19606 -0.02796 3.12431 3.12599 -0.00492 -0.01208 -2.20222 2.18484 3.11887 0.92873 -0.96739 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 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-0.00046 -0.00041 -0.00042 -0.00040 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00007 -0.00007 -0.00000 -0.00007 -0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00006 0.00004 0.00007 0.00002 0.00011 0.00010 0.00013 -0.00003 0.00002 -0.00004 0.00000 0.00002 0.00008 0.00008 -0.00003 0.00003 0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -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 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00004 -0.00007 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00013 0.00013 0.00014 0.00014 0.00017 0.00016 0.00016 0.00017 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 -0.00007 0.00078 0.00078 0.00078 0.00078 -0.00068 -0.00069 -0.00070 -0.00069 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00005 -0.00004 -0.00000 -0.00004 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00016 -0.00013 -0.00014 -0.00013 -0.00016 -0.00012 -0.00013 -0.00013 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00005 0.00004 0.00001 0.00004 0.00004 3.87376 3.49447 3.49047 3.49310 3.50026 3.83497 3.49143 3.82943 3.49992 3.49013 3.49104 3.86160 3.89486 3.49803 3.49804 3.49462 3.77689 3.49498 4.13446 2.56862 2.75038 2.04855 2.63464 2.04268 2.63570 4.53910 2.57090 2.04403 2.75030 2.04863 2.08947 2.09042 3.47976 3.55229 3.54698 3.45766 1.47168 1.55287 1.45175 1.42630 1.66136 1.66735 2.85767 1.46261 1.73394 1.65728 1.66381 1.57009 1.46838 1.65066 1.73502 1.65939 1.54318 1.47844 1.56523 1.46154 1.43985 1.66162 2.86184 1.44817 1.67212 1.47536 1.53819 1.47875 1.45024 1.42993 1.63694 1.64359 1.72506 2.88340 1.48022 1.66693 1.48696 1.66791 1.59012 2.71574 2.67247 2.71733 2.13028 2.08054 2.07237 2.00954 2.13390 2.13927 2.24233 1.90892 1.91210 2.00814 2.13904 2.13593 2.13045 2.08008 2.07261 2.04349 1.91247 1.91438 1.91135 1.91610 1.74206 1.54510 1.51557 1.54706 1.42419 1.69745 1.56347 1.73858 1.60153 1.60195 1.61463 1.48282 1.48651 3.13903 2.97918 3.12910 3.27819 3.26324 2.96812 3.24256 2.96930 3.06263 3.28799 3.13908 3.30038 3.12198 3.12820 3.13233 3.11658 3.22838 3.30418 -0.40500 1.25861 2.91867 -1.88047 0.67507 -0.98745 -2.66079 2.13393 -2.10726 1.02798 2.52121 -0.44478 1.41501 -0.22526 3.06314 -1.71732 -3.12143 1.67139 -1.66083 0.00581 -2.89744 -1.33255 1.64645 0.15736 0.01936 3.12857 -3.12195 -0.01274 0.01677 2.20631 -2.18104 -3.12511 -0.93556 0.96027 -0.06966 2.32338 3.10443 -0.78573 0.07396 -3.08002 -2.31803 0.81117 1.00399 -2.11259 -0.51175 2.54635 -2.73855 0.42805 2.02890 -1.19619 -0.02797 3.12431 3.12598 -0.00492 -0.01207 -2.20217 2.18488 3.11888 0.92877 -0.96735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.000605 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.067125e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 13 20 20 20 21 21 22 22 23 23 24 24 25 25 31 31 31 31 9 15 16 17 18 19 3 5 6 7 8 9 5 10 11 12 13 14 31 21 25 26 22 27 23 31 24 28 25 29 30 36 32 33 34 35 2.0499 1.8492 1.8471 1.8485 1.8523 2.0294 1.8476 2.0264 1.8521 1.8469 1.8474 2.0435 2.0611 1.8511 1.8511 1.8493 1.9986 1.8495 2.1879 1.3593 1.4554 1.084 1.3942 1.0809 1.3948 2.402 1.3605 1.0817 1.4554 1.0841 1.1057 1.1062 1.8414 1.8798 1.877 1.8297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 9 9 15 15 15 15 16 16 17 17 18 3 3 3 3 5 5 5 5 6 6 6 7 8 5 5 5 5 10 10 10 11 11 11 12 12 13 2 1 4 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 20 20 20 24 24 30 13 13 13 13 22 22 22 32 32 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 5 9 13 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 31 31 31 15 16 18 19 16 17 18 19 17 18 18 19 19 6 7 8 9 6 7 8 9 7 8 9 8 9 10 11 12 13 11 12 14 12 13 14 13 14 14 4 2 31 25 26 26 22 27 27 23 31 31 24 28 28 25 29 29 24 30 36 30 36 36 22 33 34 35 32 33 34 33 34 35 35 35 84.3211 88.9736 83.1794 81.72 95.1885 95.5319 163.7329 83.8018 99.3476 94.9548 95.3289 89.9598 84.1321 94.5759 99.4093 95.0759 88.4174 84.7083 89.6817 83.7402 82.497 95.2033 163.9717 82.974 95.8054 84.5322 88.1306 84.7264 83.0927 81.9307 93.7898 94.1707 98.8382 165.2065 84.8113 95.5077 85.1957 95.5642 91.1068 155.6024 153.1251 155.69 122.0559 119.206 118.7382 115.1383 122.2633 122.571 128.476 109.3723 109.5558 115.0581 122.5578 122.3801 122.0658 119.1799 118.7515 117.0836 109.5774 109.6854 109.5133 109.7836 99.8124 88.5294 86.8372 88.6382 81.5997 97.2563 89.5808 99.6124 91.7613 91.7851 92.5112 84.9594 85.1709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 9 16 3 7 5 10 13 22 33 9 16 3 7 5 10 13 22 1 1 2 2 4 4 31 31 31 1 1 2 2 4 4 31 31 17 19 5 9 14 13 32 35 34 17 19 5 9 14 13 32 35 15 9 6 3 10 5 22 13 13 15 9 6 3 10 5 22 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6936 179.2841 187.8267 186.9688 170.0613 185.7857 170.1291 175.4754 188.3887 179.8563 189.0984 178.8761 179.2327 179.4704 178.5691 184.9726 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 15 16 18 19 6 7 8 9 3 5 6 8 10 11 12 13 5 11 12 14 4 4 4 4 25 25 26 26 21 21 21 26 26 26 20 20 27 27 21 21 31 31 21 21 21 21 23 23 23 23 22 22 28 28 23 23 23 29 29 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 13 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 9 9 9 9 5 5 5 5 9 9 9 9 5 5 5 5 13 13 13 13 31 31 31 31 21 21 21 21 25 25 25 25 25 25 22 22 22 22 23 23 23 23 31 31 31 31 31 31 31 31 24 24 24 24 25 25 25 25 25 2 2 2 2 4 4 4 4 1 1 1 1 2 2 2 2 31 31 31 31 22 33 34 35 22 27 22 27 24 30 36 24 30 36 23 31 23 31 24 28 24 28 13 32 33 34 13 32 33 34 25 29 25 29 20 30 36 20 30 -23.212 72.1056 167.2198 -107.7507 38.6692 -56.5861 -152.4617 122.2556 -120.7326 58.904 144.4593 -25.4793 81.0792 -12.9017 175.5099 -98.3912 -178.8892 95.7188 -95.2032 0.2883 -165.9717 -76.3104 94.3745 9.0557 1.1086 179.2531 -178.8748 -0.7303 0.9612 126.415 -124.9619 -179.0553 -53.6016 55.0215 -3.9907 133.1197 177.8712 -45.0184 4.237 -176.4725 -132.8131 46.4774 57.5336 -121.0355 -29.3133 145.9027 -156.8983 24.5326 116.2548 -68.5292 -1.6021 179.01 179.106 -0.2819 -0.6922 -126.1779 125.1823 178.6982 53.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0533284410 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22,13,32,33,34,35,31;3;6;7;8;10;11;12;14;15;16;17;18;19;5;9;2;4;1/E:(2,3)(4,5)(7,8,9,10,11);;;;;;;;;;;;;;;;;;/CRV:2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;;;;;;;/rA:36Sb6Sb6FSb6F2FFFF2FFFF2FFFFFFC3C3C3C3C3CHHHHHTeFFFFH/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;s13s22;s31;s31;s31;s31;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.017577 0.000000 4.460529 1.882008 0.000000 5.661158 4.001323 5.853563 0.000000 4.190923 2.065815 3.935284 2.070252 0.000000 4.602706 1.883881 2.780279 3.875760 2.660767 0.000000 5.846473 1.881874 2.886277 4.182008 2.769487 2.789378 0.000000 3.828198 1.882198 2.782626 4.611259 2.617127 3.723642 2.796146 0.000000 2.066302 2.067028 2.779468 4.451080 2.699288 2.604688 3.935228 2.650403 0.000000 6.920868 4.138626 5.868491 1.882917 2.765578 4.110712 3.443831 4.843528 5.350374 0.000000 5.613641 3.877833 5.453854 1.892390 2.652636 2.868416 4.277458 5.144958 4.168378 2.775331 0.000000 5.792169 4.604642 6.457036 1.882029 2.629644 5.160682 4.748223 4.424736 4.988779 2.788198 3.734915 0.000000 4.448291 4.472891 6.164648 2.047461 2.686530 4.323275 5.393845 4.879927 3.921722 3.915483 2.613882 2.649423 0.000000 7.114096 5.854642 7.679408 1.882492 3.942047 5.455945 5.917930 6.462827 6.135955 2.879948 2.789730 2.793839 2.784042 0.000000 1.882871 3.905121 4.774538 5.077553 3.614716 5.028803 5.421353 2.977110 2.671799 6.243135 5.654661 4.632346 4.103380 6.568782 0.000000 1.881300 4.264397 3.952705 6.973228 5.160786 5.182076 6.007161 3.812935 2.773656 7.901323 6.903122 7.027318 6.106576 8.614914 2.792667 0.000000 1.883954 5.876438 6.282114 6.968046 5.788085 6.406328 7.671234 5.459865 3.936383 8.434105 7.037663 6.870879 5.386371 8.163083 2.802589 2.888774 0.000000 1.892636 4.604705 4.726700 6.290304 5.017917 4.474879 6.465145 5.089488 2.613314 7.553654 5.656602 6.911269 5.038075 7.602638 3.734910 2.787753 2.769827 0.000000 2.056238 4.391357 5.458900 4.409905 3.660155 4.468549 6.028246 4.567627 2.681043 6.027552 4.363492 4.730009 2.737076 5.504265 2.629174 3.923406 2.776537 2.628993 0.000000 4.641936 5.655066 6.249903 5.763476 5.464965 4.433189 7.099061 6.854913 4.325640 7.081684 4.418650 7.061740 4.617490 6.452672 5.989299 5.943819 5.414849 3.300789 3.670985 0.000000 3.925038 4.867710 5.805849 4.547722 4.322212 3.880612 6.302790 5.910534 3.553831 6.016087 3.464401 5.735759 3.265771 5.300926 4.961138 5.467703 4.817193 3.122494 2.568514 1.366240 0.000000 3.451766 5.408028 6.406588 4.881288 4.651348 4.847472 6.960792 6.036527 3.792924 6.569442 4.294232 5.660455 3.124805 5.554934 4.398068 5.213912 3.868260 2.990771 1.775507 2.341920 1.404042 0.000000 3.812392 6.536262 7.317879 6.243302 5.937683 6.048776 8.198267 7.017717 4.706342 7.958150 5.688008 6.869305 4.386112 6.829613 4.979941 5.460836 3.588023 3.123770 2.571039 2.854083 2.521860 1.404088 0.000000 4.557480 7.132034 7.667158 7.162516 6.803827 6.401490 8.811376 7.825692 5.309975 8.773837 6.295230 8.000437 5.458362 7.741044 6.012118 5.948135 4.381198 3.312572 3.677994 2.491209 2.855740 2.343478 1.367332 0.000000 4.968229 6.787544 7.207215 7.018449 6.658903 5.735466 8.364494 7.802704 5.187195 8.445479 5.811900 8.149850 5.616371 7.637222 6.509763 6.204062 5.272541 3.416543 4.174191 1.459597 2.472956 2.744346 2.472269 1.458973 0.000000 5.341996 5.681769 6.151479 5.966845 5.683685 4.192508 6.960341 7.109987 4.663329 7.052599 4.375136 7.451245 5.161964 6.662191 6.670513 6.455797 6.315592 3.946686 4.526239 1.093460 2.125538 3.346620 3.947281 3.482344 2.204939 0.000000 4.169806 4.181506 5.327276 3.614551 3.494080 3.081831 5.424218 5.372542 3.290924 4.973166 2.391836 4.989604 2.720218 4.474639 4.906872 5.642097 5.354457 3.673867 2.828175 2.153630 1.090813 2.192841 3.499476 3.945605 3.474371 2.477976 0.000000 3.972907 7.103441 7.920812 6.696904 6.399514 6.844859 8.780193 7.322453 5.224040 8.477560 6.409944 7.049369 4.721240 7.230278 4.929896 5.618848 3.260425 3.666292 2.824818 3.943888 3.498541 2.191638 1.091030 2.155737 3.474523 5.037148 4.382873 0.000000 5.212554 8.096581 8.520341 8.212652 7.825285 7.426171 9.820352 8.698148 6.201439 9.848401 7.385953 8.967272 6.446658 8.751022 6.706370 6.463442 4.695796 3.964879 4.535835 3.482960 3.949006 3.347993 2.126636 1.093466 2.205202 4.388714 5.038996 2.480873 0.000000 5.052371 6.907990 7.030836 7.709561 7.100558 5.890530 8.533650 7.938865 5.288602 9.023726 6.453647 8.834824 6.407733 8.496651 6.766822 5.981630 5.379604 3.268731 4.704700 2.110494 3.221896 3.561632 3.216356 2.106745 1.113778 2.529503 4.139309 4.130588 2.525729 0.000000 4.838775 6.218840 7.674680 4.103376 4.708930 5.872351 7.404787 6.568481 5.070634 5.979565 4.216884 4.516952 2.154436 4.145203 4.906033 6.709696 5.081697 5.093764 2.792947 4.296659 3.143834 2.349876 3.126312 4.281496 4.821972 5.126296 3.269834 3.243627 5.102623 5.789301 0.000000 5.960488 7.975327 9.294558 5.940100 6.575370 7.544869 9.255275 8.280598 6.600139 7.804244 5.926820 6.265606 4.037821 5.683485 6.236003 7.823445 5.659211 5.975770 4.058343 4.977758 4.205827 3.195552 3.179963 4.152967 5.006082 5.904463 4.677558 2.959549 4.645566 6.029098 1.887408 0.000000 6.085468 6.671064 8.124814 4.142497 5.206016 5.814674 7.628282 7.467890 5.823730 5.818923 3.657298 5.174135 2.827442 3.701450 6.379075 7.884061 6.601359 5.897059 4.086035 3.944463 3.068601 3.029884 3.923984 4.627880 4.686282 4.487440 3.005518 4.413701 5.517637 5.742444 1.914619 2.717805 0.000000 4.356195 6.390508 7.794694 4.760331 4.928628 6.589341 7.658792 6.182429 5.121379 6.579559 5.401089 4.430253 2.854683 5.106645 3.950461 6.139960 4.194759 5.206205 2.706791 5.555375 4.372849 3.251568 3.668953 5.027403 5.891349 6.481404 4.541379 3.282771 5.670254 6.696725 1.911062 2.711828 3.812302 0.000000 6.313294 7.112387 8.787449 4.037339 5.251022 6.897172 7.941442 7.302465 6.370115 5.790631 4.705158 4.067645 2.652041 3.401873 5.903100 8.130366 6.566780 6.843641 4.357432 5.983690 4.806122 4.206619 4.969530 6.110652 6.611643 6.682222 4.646653 4.940264 6.880181 7.612692 1.876777 2.729041 2.566519 2.568862 0.000000 6.073710 7.720133 8.153248 7.674125 7.522280 6.511950 9.205995 8.825856 6.226586 9.080895 6.357658 8.904226 6.318598 8.086998 7.576773 7.309358 6.304625 4.521881 5.158840 2.117125 3.235228 3.574008 3.239080 2.118461 1.113069 2.536297 4.155028 4.163873 2.539094 1.696564 5.365178 5.299637 4.917365 6.610830 7.047051 0.000000 C6H6F20Sb3Te(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22,13,32,33,34,35,31;3;6;7;8;10;11;12;14;15;16;17;18;19;5;9;2;4;1/E:(2,3)(4,5)(7,8,9,10,11);;;;;;;;;;;;;;;;;;/CRV:2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;;;;;;;/rA:36Sb6Sb6FSb6F2FFFF2FFFF2FFFFFFC3C3C3C3C3CHHHHHTeFFFFH/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;s13s22;s31;s31;s31;s31;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0920759 0.0792838 0.0526722 -24.86171 -24.86082 -24.86010 -24.85666 -24.83269 -24.82955 -24.81487 -24.81411 -24.81408 -24.81387 -24.81385 -24.81363 -24.81353 -24.81276 -24.81229 -24.81121 -24.81117 -24.81075 -24.81016 -24.81005 -10.45118 -10.34077 -10.33941 -10.32166 -10.32023 -10.30573 -6.53903 -5.94183 -5.94143 -5.94059 -4.66399 -4.65992 -4.65695 -4.16361 -4.16305 -4.16230 -4.16181 -4.16127 -4.16044 -4.15829 -4.15822 -4.15724 -1.84488 -1.83952 -1.83854 -1.83589 -1.83321 -1.51822 -1.51761 -1.51658 -1.51574 -1.51568 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2.40941 2.42153 2.42595 2.43966 2.44326 2.45071 2.46069 2.47203 2.47617 2.47967 2.48210 2.49222 2.50951 2.52562 2.53297 2.54325 2.56336 2.57424 2.57495 2.57890 2.58839 2.59187 2.59538 2.60145 2.61716 2.62259 2.62505 2.63065 2.63607 2.64424 2.65452 2.66938 2.67492 2.68111 2.68858 2.69333 2.69496 2.70609 2.70907 2.71357 2.71886 2.72444 2.72915 2.73598 2.74256 2.74951 2.75553 2.76509 2.77219 2.79456 2.80297 2.80871 2.81363 2.82350 2.82673 2.84087 2.85841 2.87770 2.88915 2.90028 2.90667 2.92422 2.92783 2.94901 2.96452 2.97945 2.98120 3.00310 3.01002 3.01805 3.03556 3.04204 3.06568 3.07064 3.08672 3.09274 3.09881 3.10489 3.12537 3.13580 3.14786 3.15326 3.16646 3.16695 3.17109 3.18176 3.18816 3.19503 3.20030 3.20833 3.21334 3.22292 3.22884 3.24297 3.24380 3.24754 3.24937 3.25166 3.25722 3.25985 3.26381 3.27072 3.27245 3.27648 3.27757 3.28162 3.28366 3.28638 3.28892 3.29535 3.29962 3.30281 3.30862 3.31118 3.31368 3.32070 3.32642 3.32991 3.33963 3.35507 3.35709 3.35972 3.36726 3.37175 3.38279 3.38965 3.39348 3.40160 3.41067 3.41337 3.41820 3.42429 3.44146 3.44683 3.45894 3.46722 3.46988 3.48561 3.49019 3.52459 3.52854 3.56160 3.57050 3.59139 3.62352 3.63106 3.64120 3.67364 3.68729 3.69465 3.70185 3.71559 3.73712 3.74647 3.75444 3.77425 3.79277 3.81135 3.82564 3.84495 3.84887 3.85484 3.87709 3.89871 3.90378 3.91272 3.93463 3.94319 3.97855 3.98604 4.00444 4.01872 4.04210 4.05577 4.06446 4.07405 4.08294 4.10098 4.10670 4.11195 4.11490 4.13877 4.14121 4.14805 4.16820 4.17224 4.19038 4.19491 4.21275 4.22018 4.23047 4.23881 4.25373 4.25777 4.26753 4.27995 4.29431 4.30208 4.31461 4.33451 4.35626 4.36184 4.40033 4.46231 4.49113 4.56022 4.58051 4.61679 4.70036 4.74114 4.76024 4.81131 4.86231 4.89404 4.96597 5.06478 5.17899 5.26953 5.44000 6.76675 6.76881 6.77191 6.77590 6.77919 6.78027 6.78158 6.78414 6.78740 6.78963 6.79196 6.79236 6.79267 6.79497 6.79526 6.79696 6.79766 6.79922 6.79941 6.80281 6.80392 6.80429 6.80684 6.80845 6.81014 6.81251 6.81324 6.81389 6.81526 6.81562 6.81681 6.81747 6.81795 6.81888 6.81952 6.82018 6.82084 6.82224 6.82274 6.82285 6.82417 6.82453 6.82748 6.82824 6.82927 6.83014 6.83047 6.83082 6.83137 6.83197 6.83332 6.83504 6.83743 6.83781 6.83868 6.84036 6.84081 6.84154 6.84161 6.84228 6.84316 6.84320 6.84358 6.84408 6.84417 6.84449 6.84474 6.84486 6.84498 6.84507 6.84521 6.84541 6.84548 6.84561 6.84592 6.84598 6.84613 6.84632 6.84633 6.84663 6.84688 6.84699 6.84722 6.84769 6.84836 6.84881 6.84947 6.84973 6.85090 6.85169 6.85259 6.85295 6.85352 6.85431 6.85563 6.85943 6.86101 6.86229 6.86425 6.86487 6.86797 6.86867 6.87116 6.87304 6.87524 6.87651 6.87888 6.88123 6.88417 6.88846 6.89030 6.89288 6.89397 6.89716 6.90100 6.90132 6.90691 6.91092 6.91493 6.91523 6.91741 6.92106 6.92494 6.92836 6.92985 6.93309 6.93514 6.93745 6.94101 6.94845 6.95311 6.95357 6.96564 6.97590 6.98218 6.99535 7.01335 7.02183 7.03422 7.05023 8.20258 8.20896 8.21286 8.21651 8.22005 8.22341 8.22514 8.22689 8.22864 8.23118 8.23275 8.23356 8.23480 8.23517 8.23565 8.23819 8.23979 8.24145 8.24246 8.24387 8.24725 8.25095 8.25467 8.25873 8.26474 8.26639 8.27656 8.28332 8.28882 8.29657 8.29873 8.31134 8.31189 8.31629 8.31939 8.32275 8.33058 8.33411 8.34583 8.35297 8.36393 8.38029 8.38451 8.38485 8.39724 8.40774 8.41977 8.42969 8.44640 8.45575 8.45993 8.46608 8.47220 8.47583 8.47768 8.47806 8.48461 8.49000 8.49348 8.50018 8.51906 8.53415 8.53550 8.54370 8.54501 8.55290 8.55647 8.55998 8.56529 8.57416 8.57476 8.57704 8.57939 8.58315 8.58919 8.59652 8.60846 8.62841 8.63188 8.63850 8.65579 8.67153 8.69055 8.70798 8.72642 8.72720 8.73303 8.74465 8.75254 8.76195 8.76668 8.77102 8.77881 8.78260 8.80912 8.82055 8.83336 8.85478 8.86320 8.91153 22.21829 22.39848 22.55129 22.62317 22.70748 22.98092 38.83147 38.83855 38.88345 39.22325 39.23632 39.24293 39.25732 39.26642 39.27558 39.32470 39.33180 39.34833 40.19754 40.24171 40.26553 41.10904 56.93177 56.94236 56.95513 56.96339 56.97222 56.98107 56.99690 57.02416 57.03685 57.07115 57.09215 57.10361 57.11641 57.12940 57.16600 57.19364 57.21655 57.23526 57.27987 57.40747 104.52851 112.85051 112.86276 112.86888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Sb Sb F Sb F F F F F F F F F F F F F F F C C C C C C H H H H H Te F F F F H 1.893471 1.920616 -0.377470 1.920656 -0.440849 -0.362429 -0.377570 -0.360794 -0.445467 -0.376881 -0.375422 -0.363629 -0.436201 -0.379275 -0.360662 -0.376121 -0.377709 -0.377902 -0.343531 -0.088914 -0.215454 0.428982 -0.216746 -0.072368 0.005060 0.208926 0.209860 0.227243 0.212237 0.228061 1.505247 -0.319023 -0.335582 -0.324938 -0.285898 0.230476 1.00000 -11.9247 -12.6424 13.6421 22.0938 -217.8915 -216.9969 -206.1744 36.7560 -28.2813 -31.7724 -4.2039 -3.3093 7.5132 36.7560 -28.2813 -31.7724 -25.1063 -59.0843 103.5606 -84.9629 -94.8698 50.1379 -63.1780 -83.3545 65.5477 79.6930 -8101.3732 -6731.4669 -1852.3972 218.3663 -77.8887 217.3638 -174.6786 -186.4964 -233.1152 -2305.2244 -1577.5565 -1300.8297 -188.8662 -199.5646 194.9547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22,13,32,33,34,35,31;3;6;7;8;10;11;12;14;15;16;17;18;19;5;9;2;4;1/E:(2,3)(4,5)(7,8,9,10,11);;;;;;;;;;;;;;;;;;/CRV:2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;;;;;;;/rA:36Sb6Sb6FSb6F2FFFF2FFFF2FFFFFFC3C3C3C3C3CHHHHHTeFFFFH/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;s13s22;s31;s31;s31;s31;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.981303 0.000000 4.540744 1.847583 0.000000 5.360542 3.995227 5.822377 0.000000 3.998134 2.026444 3.861863 2.061070 0.000000 4.505401 1.852080 2.718409 3.950547 2.616179 0.000000 5.766005 1.846897 2.817857 4.190588 2.734212 2.731603 0.000000 3.850161 1.847379 2.725865 4.535925 2.588996 3.663328 2.741180 0.000000 2.049898 2.043464 2.716757 4.460439 2.683427 2.584583 3.881129 2.620902 0.000000 6.553277 4.293746 6.057949 1.851079 2.724994 4.655324 3.731360 4.559057 5.407076 0.000000 5.976373 3.879583 5.480591 1.851083 2.640682 3.089412 3.840879 5.081736 4.630313 2.702954 0.000000 4.872775 4.550606 6.336585 1.849275 2.598282 5.055652 5.042811 4.373390 4.586472 2.710025 3.669565 0.000000 4.290348 4.271755 5.884055 1.998645 2.661978 3.810362 5.162990 5.000593 3.837542 3.835235 2.598446 2.606778 0.000000 6.771289 5.815766 7.620924 1.849466 3.903242 5.509779 5.884407 6.357437 6.134216 2.810521 2.739381 2.739269 2.749165 0.000000 1.849196 3.837790 4.958321 4.274834 3.146349 4.723577 5.302027 3.231365 2.621337 5.284736 5.384839 3.327531 3.685329 5.658582 0.000000 1.847076 4.237669 4.254635 6.528548 4.824012 5.268809 5.919070 3.552460 2.734615 7.343450 7.162073 5.923392 5.858030 8.118938 2.729282 0.000000 1.848471 5.798581 6.355578 6.510118 5.522010 6.243341 7.543141 5.473440 3.888052 7.835694 7.341908 5.686705 5.206202 7.621397 2.737772 2.817384 0.000000 1.852259 4.570717 4.593138 6.445589 5.062305 4.565837 6.407744 4.964519 2.594434 7.737275 6.587587 6.359858 5.123040 7.812397 3.664222 2.726452 2.735631 0.000000 2.029381 4.340128 5.328693 4.398037 3.713375 4.142598 5.960488 4.804382 2.668763 5.993395 4.860676 4.253360 2.766863 5.461525 2.593754 3.863706 2.744079 2.603969 0.000000 4.856173 5.410693 5.702973 6.226626 5.599688 4.034402 6.749892 6.795293 4.326322 7.721089 5.457242 7.053280 4.699099 7.110570 5.991583 6.208308 5.767569 3.770638 3.704053 0.000000 4.000256 4.579169 5.259355 4.953531 4.419645 3.350679 5.950637 5.859748 3.467824 6.523275 4.406861 5.704451 3.363288 5.872452 4.850202 5.534814 5.000005 3.415767 2.574062 1.359254 0.000000 3.521120 5.198855 6.015608 5.085299 4.714906 4.345873 6.704334 6.124882 3.722576 6.806384 5.005396 5.429824 3.207277 5.850987 4.346322 5.266014 4.059019 3.170348 1.768227 2.324093 1.394193 0.000000 3.983513 6.384146 7.008054 6.375196 5.996401 5.615106 7.986956 7.165038 4.686544 8.122034 6.384217 6.514335 4.439640 7.024732 5.063705 5.648822 3.960118 3.322335 2.564562 2.843934 2.511743 1.394750 0.000000 4.846486 6.990957 7.333291 7.395829 6.900434 6.030286 8.582113 7.939404 5.345642 9.098104 7.132467 7.716783 5.512229 8.077175 6.166849 6.313593 4.908394 3.691728 3.699709 2.483002 2.843195 2.324544 1.360461 0.000000 5.284605 6.618387 6.780675 7.397029 6.794120 5.403400 8.082933 7.832103 5.244420 8.985830 6.790908 8.020577 5.683183 8.177894 6.634779 6.619085 5.786272 3.937667 4.216639 1.455436 2.462889 2.724238 2.464016 1.455396 0.000000 5.552520 5.414024 5.526570 6.527454 5.837928 3.854450 6.564672 6.974075 4.671587 7.861872 5.488527 7.555585 5.239696 7.458509 6.648732 6.734537 6.651661 4.434017 4.558964 1.084048 2.112042 3.321028 3.927767 3.465754 2.193321 0.000000 4.139118 3.813701 4.698370 4.118820 3.585930 2.443555 5.008709 5.239790 3.140257 5.580389 3.399881 5.097880 2.826610 5.156552 4.672421 5.578671 5.402448 3.883232 2.814322 2.141173 1.080937 2.175961 3.478187 3.922978 3.456751 2.465471 0.000000 4.093588 6.978030 7.684412 6.698738 6.421641 6.408986 8.609860 7.531237 5.190922 8.466718 6.968392 6.565081 4.749796 7.239933 5.036519 5.753766 3.592104 3.721718 2.789776 3.924233 3.478333 2.176937 1.081655 2.144052 3.459138 5.008177 4.351256 0.000000 5.534147 7.982665 8.237052 8.402683 7.914599 7.081431 9.614453 8.844138 6.254356 10.124871 8.197775 8.619981 6.484925 9.025246 6.922141 6.900082 5.299450 4.311402 4.551172 3.465844 3.927035 3.321563 2.112876 1.084088 2.193464 4.364301 5.006987 2.468500 0.000000 5.475060 6.829731 6.694005 8.135005 7.295596 5.715840 8.336869 8.004849 5.429426 9.635479 7.510398 8.718505 6.506754 9.064951 7.014165 6.555747 5.998299 3.864384 4.791767 2.102221 3.213456 3.551417 3.212637 2.101379 1.105698 2.514500 4.127395 4.122813 2.511518 0.000000 4.837973 6.027129 7.362680 4.092852 4.729121 5.263045 7.155821 6.796534 5.023267 5.942424 4.378598 4.385836 2.187868 4.138394 4.754299 6.660046 5.140457 5.235289 2.840040 4.257299 3.151988 2.401999 3.155584 4.258400 4.770387 5.064801 3.276446 3.293237 5.068270 5.764777 0.000000 6.041394 7.744046 8.931511 5.874807 6.556959 6.861670 8.940754 8.517001 6.542548 7.711491 6.061791 6.067317 4.023870 5.618656 6.207319 7.884951 5.900179 6.140389 4.092269 4.844819 4.139519 3.205889 3.211685 4.087033 4.866133 5.732793 4.603933 3.082108 4.582528 5.910695 1.841408 0.000000 6.003469 6.214032 7.467599 4.326944 5.110579 4.968784 7.063980 7.396905 5.615650 6.038523 3.831302 5.301588 2.804738 4.207659 6.061269 7.749366 6.650098 6.060243 4.045428 3.836209 3.013023 3.039267 3.949451 4.597387 4.591971 4.336524 2.928476 4.470717 5.488122 5.642271 1.879790 2.671550 0.000000 4.403251 6.431727 7.808208 4.489136 4.999969 6.184472 7.677682 6.692676 5.207237 6.222987 5.419984 3.964070 2.848621 4.594956 3.987548 6.138112 4.193423 5.266382 2.806907 5.547074 4.391457 3.286084 3.674036 5.004861 5.866382 6.463348 4.563492 3.291320 5.632653 6.727489 1.876985 2.670053 3.741454 0.000000 6.225492 6.906847 8.477636 3.874844 5.231643 6.241237 7.687465 7.562635 6.289940 5.566092 4.400714 4.154994 2.639127 3.115623 5.660183 7.967507 6.496350 6.912828 4.374243 5.888246 4.772848 4.212428 4.952697 6.031427 6.495357 6.560391 4.626099 4.954898 6.787525 7.523207 1.829713 2.652146 2.505407 2.508523 0.000000 6.364082 7.497746 7.669457 8.040188 7.616651 6.125232 8.848344 8.810012 6.257164 9.642295 7.287750 8.787368 6.329306 8.652125 7.646304 7.724060 6.810154 5.042932 5.162544 2.103963 3.207330 3.526584 3.210712 2.105162 1.106203 2.524355 4.118274 4.128470 2.528343 1.692085 5.234136 5.060266 4.765476 6.496135 6.835932 0.000000 C6H6F20Sb3Te(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22,13,32,33,34,35,31;3;6;7;8;10;11;12;14;15;16;17;18;19;5;9;2;4;1/E:(2,3)(4,5)(7,8,9,10,11);;;;;;;;;;;;;;;;;;/CRV:2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;;;;;;;/rA:36Sb6Sb6FSb6F2FFFF2FFFF2FFFFFFC3C3C3C3C3CHHHHHTeFFFFH/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;s13s22;s31;s31;s31;s31;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0924226 0.0796181 0.0558490 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1176 1173 1174 1175 1176 MxSgAt= 36 MxSgA2= 36. 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= 70125 NPrTT= 227507 LenC2= 53450 LenP2D= 112486. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 1042 RedAO= T EigKep= 1.29D-05 NBF= 1042 NBsUse= 1042 1.00D-06 EigRej= -1.00D+00 NBFU= 1042 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1181 1181 1181 1181 1181 MxSgAt= 36 MxSgA2= 36. 1 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 11051 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= 640000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.39D-13 1.00D-09 XBig12= 2.49D+02 9.89D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-13 1.00D-09 XBig12= 3.79D+01 7.54D-01. 108 vectors produced by pass 2 Test12= 1.39D-13 1.00D-09 XBig12= 7.00D-01 8.91D-02. 108 vectors produced by pass 3 Test12= 1.39D-13 1.00D-09 XBig12= 1.67D-02 1.35D-02. 108 vectors produced by pass 4 Test12= 1.39D-13 1.00D-09 XBig12= 1.47D-04 8.64D-04. 108 vectors produced by pass 5 Test12= 1.39D-13 1.00D-09 XBig12= 5.93D-07 5.24D-05. 90 vectors produced by pass 6 Test12= 1.39D-13 1.00D-09 XBig12= 1.58D-09 2.51D-06. 15 vectors produced by pass 7 Test12= 1.39D-13 1.00D-09 XBig12= 4.54D-12 1.34D-07. 3 vectors produced by pass 8 Test12= 1.39D-13 1.00D-09 XBig12= 1.27D-14 6.50D-09. 3 vectors produced by pass 9 Test12= 1.39D-13 1.00D-09 XBig12= 2.80D-15 3.09D-09. 2 vectors produced by pass 10 Test12= 1.39D-13 1.00D-09 XBig12= 3.75D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.18D-15 Solved reduced A of dimension 761 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.583 8.404 324.465 3.233 -54.251 320.189 290.327 12.477 346.721 5.703 -56.148 372.753 -4.69153696e+00 -4.97391946e+00 5.36722484e+00 2.73583437e+02 8.40447642e+00 3.24465089e+02 3.23296285e+00 -5.42513840e+01 3.20188865e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 51 51 9 51 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 1 1 1 1 1 52 9 9 9 9 1 0.000002749 0.006617491 -0.003226173 -0.007028497 -0.000394787 0.002226304 0.012482382 -0.014371909 -0.006430990 0.000154370 -0.007409581 0.002659310 -0.001112132 -0.001071916 0.002496067 -0.009946390 0.003762287 -0.017770434 0.011736800 0.016351845 -0.000596758 0.001550629 -0.004364384 0.019959272 -0.001767468 -0.000124736 -0.002619911 0.016133969 0.011247974 -0.003180438 -0.000670115 -0.008057865 -0.019078304 0.000822217 0.000318385 0.020017768 -0.003747841 -0.005598930 0.000517693 -0.014890006 0.013138957 -0.001871995 0.004447380 0.012206481 0.015366782 0.016464606 -0.011581582 0.001627090 -0.014129138 -0.011130495 0.008667928 -0.006092424 -0.004807985 -0.018770000 -0.008037922 0.007089274 -0.002838280 -0.001488772 -0.003220604 -0.001491719 0.000647868 0.000537582 0.001581850 0.001543950 0.004616707 0.008444427 0.001072494 0.000649750 0.001104588 0.001117152 -0.000414711 -0.003507884 0.000523356 0.001351247 0.002415866 0.003143019 0.001853657 -0.005338967 0.004342068 0.005346418 0.000422325 -0.002699011 -0.002015202 0.005423306 -0.003827202 -0.005257641 -0.000106357 0.002057391 -0.003459653 -0.001944266 0.027024175 -0.017083023 -0.012370625 -0.021760171 -0.008379115 -0.000301442 -0.002292084 0.008994842 -0.016230387 0.003092119 -0.007569198 0.016615753 -0.006122495 0.022242580 0.011788587 -0.002747025 -0.000012162 -0.003659989 0.027024175 0.008974772 (Enter /home/kwy/g16/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 11044 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= 640000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.39D-13 1.00D-09 XBig12= 2.46D+02 1.05D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-13 1.00D-09 XBig12= 3.18D+01 7.25D-01. 108 vectors produced by pass 2 Test12= 1.39D-13 1.00D-09 XBig12= 6.37D-01 7.78D-02. 108 vectors produced by pass 3 Test12= 1.39D-13 1.00D-09 XBig12= 1.30D-02 1.31D-02. 108 vectors produced by pass 4 Test12= 1.39D-13 1.00D-09 XBig12= 1.29D-04 1.51D-03. 108 vectors produced by pass 5 Test12= 1.39D-13 1.00D-09 XBig12= 5.09D-07 7.04D-05. 88 vectors produced by pass 6 Test12= 1.39D-13 1.00D-09 XBig12= 1.34D-09 2.76D-06. 15 vectors produced by pass 7 Test12= 1.39D-13 1.00D-09 XBig12= 3.70D-12 1.61D-07. 3 vectors produced by pass 8 Test12= 1.39D-13 1.00D-09 XBig12= 1.12D-14 7.37D-09. 3 vectors produced by pass 9 Test12= 1.39D-13 1.00D-09 XBig12= 2.29D-15 3.39D-09. 3 vectors produced by pass 10 Test12= 1.39D-13 1.00D-09 XBig12= 1.09D-15 1.99D-09. 3 vectors produced by pass 11 Test12= 1.39D-13 1.00D-09 XBig12= 5.64D-15 8.50D-09. 1 vectors produced by pass 12 Test12= 1.39D-13 1.00D-09 XBig12= 1.35D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 764 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 11044 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= 640000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.39D-13 1.00D-09 XBig12= 2.56D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-13 1.00D-09 XBig12= 3.13D+01 7.34D-01. 108 vectors produced by pass 2 Test12= 1.39D-13 1.00D-09 XBig12= 6.69D-01 7.67D-02. 108 vectors produced by pass 3 Test12= 1.39D-13 1.00D-09 XBig12= 1.38D-02 1.27D-02. 108 vectors produced by pass 4 Test12= 1.39D-13 1.00D-09 XBig12= 1.33D-04 1.35D-03. 108 vectors produced by pass 5 Test12= 1.39D-13 1.00D-09 XBig12= 5.32D-07 5.76D-05. 89 vectors produced by pass 6 Test12= 1.39D-13 1.00D-09 XBig12= 1.42D-09 2.82D-06. 15 vectors produced by pass 7 Test12= 1.39D-13 1.00D-09 XBig12= 3.96D-12 1.33D-07. 3 vectors produced by pass 8 Test12= 1.39D-13 1.00D-09 XBig12= 1.10D-14 6.81D-09. 3 vectors produced by pass 9 Test12= 1.39D-13 1.00D-09 XBig12= 3.25D-15 4.33D-09. 3 vectors produced by pass 10 Test12= 1.39D-13 1.00D-09 XBig12= 1.20D-15 2.56D-09. 3 vectors produced by pass 11 Test12= 1.39D-13 1.00D-09 XBig12= 1.51D-15 2.68D-09. 2 vectors produced by pass 12 Test12= 1.39D-13 1.00D-09 XBig12= 1.37D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 766 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -3216.83605348903 -3216.83605463606 -0.000001147027 -3216.83605464770 -0.000000011642 -3216.83605465145 -0.000000003754 -3216.83605465248 -0.000000001027 -3216.83605465246 0.000000000025 -3216.83605465 6 2.602729293757e+03 -2.002821233396e+04 7.876869496621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40262326960 LenY= 40260866488 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 279.048 17.101 345.700 1.550 -56.129 341.973 (Enter /home/kwy/g16/l716.exe) Rotating derivatives to standard orientation. PT1335145.900S 2022-06-16T07:42:40.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 32 33 34 35 Sb Sb F Sb F F F F F F F F F F F F F F F C C C C C C Te F F F F 1.893471 1.920616 -0.377470 1.920656 -0.440849 -0.362429 -0.377570 -0.360794 -0.445467 -0.376881 -0.375422 -0.363629 -0.436201 -0.379275 -0.360662 -0.376121 -0.377709 -0.377902 -0.343531 0.120012 -0.005594 0.428982 0.010497 0.139870 0.463597 1.505247 -0.319023 -0.335582 -0.324938 -0.285898 1.00000 -24.86225 -24.86092 -24.85828 -24.85002 -24.83328 -24.83290 -24.81438 -24.81363 -24.81359 -24.81293 -24.81275 -24.81239 -24.80892 -24.80880 -24.80854 -24.80808 -24.80706 -24.80651 -24.80387 -24.80282 -10.45205 -10.33892 -10.33801 -10.31955 -10.31832 -10.30369 -6.52953 -5.93318 -5.93233 -5.92697 -4.65491 -4.65077 -4.64751 -4.15531 -4.15437 -4.15355 -4.15268 -4.15012 -4.14937 -4.14921 -4.14728 -4.14388 -1.83813 -1.83264 -1.83016 -1.82719 -1.82451 -1.51561 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57.15935 57.16623 57.19896 57.20319 57.21616 57.23156 57.25407 57.27348 57.38067 104.54448 112.87398 112.88633 112.88779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Sb Sb F Sb F F F F F F F F F F F F F F F C C C C C C H H H H H Te F F F F H 1.896288 1.926854 -0.377940 1.928583 -0.447130 -0.373661 -0.379512 -0.364024 -0.446492 -0.382950 -0.369531 -0.368126 -0.445571 -0.386947 -0.363174 -0.378272 -0.379133 -0.370112 -0.349996 -0.086215 -0.220996 0.437636 -0.208807 -0.072799 0.017728 0.207514 0.223005 0.224273 0.210120 0.225148 1.498535 -0.311423 -0.331879 -0.324829 -0.282418 0.226255 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 32 33 34 35 Sb Sb F Sb F F F F F F F F F F F F F F F C C C C C C Te F F F F 1.896288 1.926854 -0.377940 1.928583 -0.447130 -0.373661 -0.379512 -0.364024 -0.446492 -0.382950 -0.369531 -0.368126 -0.445571 -0.386947 -0.363174 -0.378272 -0.379133 -0.370112 -0.349996 0.121299 0.002009 0.437636 0.015466 0.137321 0.469131 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0.000016201 0.000004113 -0.000012645 -0.000004213 0.000019288 -0.000011307 0.000008835 0.000018905 -0.000019681 0.000000690 -0.000000318 -0.000000310 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22,13,32,33,34,35,31;3;6;7;8;10;11;12;14;15;16;17;18;19;5;9;2;4;1/E:(2,3)(4,5)(7,8,9,10,11);;;;;;;;;;;;;;;;;;/CRV:2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;;;;;;;/rA:36Sb6Sb6FSb6F2FFFF2FFFF2FFFFFFC3C3C3C3C3CHHHHHTeFFFFH/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;s13s22;s31;s31;s31;s31;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 102 C1[X(C6H6F20Sb3Te)] RPBE1PBE def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22,13,32,33,34,35,31;3;6;7;8;10;11;12;14;15;16;17;18;19;5;9;2;4;1/E:(2,3)(4,5)(7,8,9,10,11);;;;;;;;;;;;;;;;;;/CRV:2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;;;;;;;/rA:36Sb6Sb6FSb6F2FFFF2FFFF2FFFFFFC3C3C3C3C3CHHHHHTeFFFFH/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;s13s22;s31;s31;s31;s31;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 121 121 19 121 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 1 1 1 1 1 130 19 19 19 19 1 120.9038000 120.9038000 18.9984032 120.9038000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 129.9067000 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 5 5 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 5610.0000000 5610.0000000 6.7500000 5610.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5720.0000000 6.7500000 6.7500000 6.7500000 6.7500000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "Sb3F16_TS_HPhTeF4.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 13 20 20 20 21 21 22 22 23 23 24 24 25 25 31 31 31 31 9 15 16 17 18 19 3 5 6 7 8 9 5 10 11 12 13 14 31 21 25 26 22 27 23 31 24 28 25 29 30 36 32 33 34 35 2.0499 1.8492 1.8471 1.8485 1.8523 2.0294 1.8476 2.0264 1.8521 1.8469 1.8474 2.0435 2.0611 1.8511 1.8511 1.8493 1.9986 1.8495 2.1879 1.3593 1.4554 1.084 1.3942 1.0809 1.3948 2.402 1.3605 1.0817 1.4554 1.0841 1.1057 1.1062 1.8414 1.8798 1.877 1.8297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 9 9 15 15 15 15 16 16 17 17 18 3 3 3 3 5 5 5 5 6 6 6 7 8 5 5 5 5 10 10 10 11 11 11 12 12 13 2 1 4 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 20 20 20 24 24 30 13 13 13 13 22 22 22 32 32 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 5 9 13 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 31 31 31 15 16 18 19 16 17 18 19 17 18 18 19 19 6 7 8 9 6 7 8 9 7 8 9 8 9 10 11 12 13 11 12 14 12 13 14 13 14 14 4 2 31 25 26 26 22 27 27 23 31 31 24 28 28 25 29 29 24 30 36 30 36 36 22 33 34 35 32 33 34 33 34 35 35 35 84.3211 88.9736 83.1794 81.72 95.1885 95.5319 163.7329 83.8018 99.3476 94.9548 95.3289 89.9598 84.1321 94.5759 99.4093 95.0759 88.4174 84.7083 89.6817 83.7402 82.497 95.2033 163.9717 82.974 95.8054 84.5322 88.1306 84.7264 83.0927 81.9307 93.7898 94.1707 98.8382 165.2065 84.8113 95.5077 85.1957 95.5642 91.1068 155.6024 153.1251 155.69 122.0559 119.206 118.7382 115.1383 122.2633 122.571 128.476 109.3723 109.5558 115.0581 122.5578 122.3801 122.0658 119.1799 118.7515 117.0836 109.5774 109.6854 109.5133 109.7836 99.8124 88.5294 86.8372 88.6382 81.5997 97.2563 89.5808 99.6124 91.7613 91.7851 92.5112 84.9594 85.1709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 9 16 3 7 5 10 13 22 33 9 16 3 7 5 10 13 22 33 1 1 2 2 4 4 31 31 31 1 1 2 2 4 4 31 31 31 17 19 5 9 14 13 32 35 34 17 19 5 9 14 13 32 35 34 15 9 6 3 10 5 22 13 13 15 9 6 3 10 5 22 13 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6936 179.2841 187.8267 186.9688 170.0613 185.7857 170.1291 175.4754 188.3887 179.8563 189.0984 178.8761 179.2327 179.4704 178.5691 184.9726 189.3151 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 15 16 18 19 6 7 8 9 3 5 6 8 10 11 12 13 5 11 12 14 4 4 4 4 25 25 26 26 21 21 21 26 26 26 20 20 27 27 21 21 31 31 21 21 21 21 23 23 23 23 22 22 28 28 23 23 23 29 29 29 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 13 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 9 9 9 9 5 5 5 5 9 9 9 9 5 5 5 5 13 13 13 13 31 31 31 31 21 21 21 21 25 25 25 25 25 25 22 22 22 22 23 23 23 23 31 31 31 31 31 31 31 31 24 24 24 24 25 25 25 25 25 25 2 2 2 2 4 4 4 4 1 1 1 1 2 2 2 2 31 31 31 31 22 33 34 35 22 27 22 27 24 30 36 24 30 36 23 31 23 31 24 28 24 28 13 32 33 34 13 32 33 34 25 29 25 29 20 30 36 20 30 36 -23.212 72.1056 167.2198 -107.7507 38.6692 -56.5861 -152.4617 122.2556 -120.7326 58.904 144.4593 -25.4793 81.0792 -12.9017 175.5099 -98.3912 -178.8892 95.7188 -95.2032 0.2883 -165.9717 -76.3104 94.3745 9.0557 1.1086 179.2531 -178.8748 -0.7303 0.9612 126.415 -124.9619 -179.0553 -53.6016 55.0215 -3.9907 133.1197 177.8712 -45.0184 4.237 -176.4725 -132.8131 46.4774 57.5336 -121.0355 -29.3133 145.9027 -156.8983 24.5326 116.2548 -68.5292 -1.6021 179.01 179.106 -0.2819 -0.6922 -126.1779 125.1823 178.6982 53.2125 -55.4273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.20376 0.00014 0.00072 0.00133 0.00231 0.00899 0.01212 0.01293 0.01432 0.01765 0.01802 0.01908 0.02056 0.02211 0.02326 0.02505 0.02914 0.03173 0.03523 0.03600 0.03741 0.03977 0.04038 0.04137 0.04346 0.04599 0.04829 0.05077 0.05296 0.05455 0.05540 0.05820 0.06006 0.06209 0.06860 0.07041 0.07204 0.07575 0.07706 0.08197 0.08679 0.08842 0.08887 0.09521 0.09842 0.10188 0.10345 0.10465 0.10810 0.11102 0.11436 0.11466 0.11768 0.12166 0.12424 0.12666 0.12733 0.12984 0.13267 0.13660 0.14745 0.15109 0.15679 0.15730 0.16326 0.16795 0.17211 0.17490 0.19498 0.20628 0.23344 0.24929 0.27260 0.29024 0.29260 0.29360 0.29524 0.29915 0.29954 0.30102 0.30187 0.30335 0.30339 0.30814 0.31448 0.31590 0.31772 0.32318 0.32372 0.32780 0.33742 0.36612 0.36639 0.36868 0.37534 0.39039 0.39854 0.47241 0.55529 1.22598 1.87480 2.86152 R6 R26 D41 D36 D42 1 0.50560 0.44686 0.21452 -0.20887 0.20159 D38 D1 R19 A42 A41 Angle between quadratic step and forces= 86.88 degrees. 1 2 3 0.00132544 0.00002870 0.00000000 0.00000199 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 3.87375 3.49447 3.49047 3.49310 3.50026 3.83497 3.49143 3.82942 3.49992 3.49013 3.49104 3.86159 3.89486 3.49803 3.49804 3.49462 3.77689 3.49498 4.13447 2.56862 2.75038 2.04855 2.63464 2.04267 2.63570 4.53912 2.57090 2.04403 2.75030 2.04863 2.08947 2.09042 3.47976 3.55229 3.54699 3.45766 1.47168 1.55288 1.45175 1.42628 1.66135 1.66735 2.85768 1.46262 1.73394 1.65727 1.66380 1.57010 1.46838 1.65066 1.73502 1.65939 1.54318 1.47844 1.56524 1.46154 1.43984 1.66161 2.86185 1.44817 1.67212 1.47536 1.53817 1.47876 1.45024 1.42996 1.63694 1.64359 1.72505 2.88340 1.48024 1.66692 1.48694 1.66791 1.59011 2.71577 2.67254 2.71730 2.13028 2.08054 2.07237 2.00954 2.13390 2.13927 2.24233 1.90891 1.91211 2.00814 2.13904 2.13594 2.13045 2.08008 2.07261 2.04350 1.91249 1.91437 1.91137 1.91609 1.74205 1.54513 1.51560 1.54703 1.42418 1.69744 1.56348 1.73856 1.60154 1.60195 1.61463 1.48282 1.48651 3.13903 2.97917 3.12910 3.27820 3.26322 2.96813 3.24257 2.96931 3.06262 3.28800 3.13908 3.30039 3.12198 3.12820 3.13235 3.11662 3.22838 3.30417 -0.40513 1.25848 2.91854 -1.88060 0.67490 -0.98761 -2.66096 2.13376 -2.10718 1.02807 2.52129 -0.44470 1.41510 -0.22518 3.06323 -1.71725 -3.12221 1.67061 -1.66161 0.00503 -2.89675 -1.33187 1.64715 0.15805 0.01935 3.12856 -3.12195 -0.01275 0.01678 2.20636 -2.18100 -3.12511 -0.93552 0.96031 -0.06965 2.32338 3.10444 -0.78572 0.07395 -3.08003 -2.31803 0.81118 1.00415 -2.11247 -0.51161 2.54648 -2.73839 0.42817 2.02903 -1.19606 -0.02796 3.12431 3.12599 -0.00492 -0.01208 -2.20222 2.18484 3.11887 0.92873 -0.96739 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00007 0.00010 -0.00020 0.00011 -0.00011 -0.00018 -0.00014 0.00001 0.00012 0.00011 0.00007 0.00020 0.00004 0.00001 -0.00019 -0.00026 -0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00010 -0.00006 0.00010 -0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00006 0.00003 -0.00002 -0.00041 -0.00022 0.00051 -0.00000 0.00024 -0.00003 0.00006 -0.00020 -0.00007 0.00013 0.00002 -0.00003 -0.00001 -0.00002 0.00007 0.00008 0.00010 -0.00001 -0.00017 -0.00041 0.00028 -0.00005 0.00002 -0.00005 -0.00006 0.00015 -0.00004 -0.00042 -0.00005 0.00006 0.00086 0.00087 0.00083 0.00085 0.00077 0.00077 0.00077 0.00070 -0.00090 -0.00097 -0.00088 -0.00095 0.00149 0.00168 0.00134 0.00153 0.00939 0.00960 0.00949 0.00953 -0.00931 -0.00931 -0.00937 -0.00926 0.00001 0.00008 -0.00003 0.00005 -0.00003 -0.00012 -0.00013 0.00000 -0.00009 -0.00010 -0.00000 0.00012 -0.00008 0.00005 0.00002 0.00004 -0.00010 -0.00008 -0.00161 -0.00118 -0.00138 -0.00116 -0.00146 -0.00104 -0.00124 -0.00102 -0.00004 0.00001 -0.00006 -0.00001 0.00005 0.00012 0.00016 -0.00000 0.00007 0.00011 0.00006 -0.00000 0.00001 0.00000 0.00000 -0.00007 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00008 0.00002 0.00003 -0.00000 -0.00017 -0.00000 0.00053 0.00001 0.00000 -0.00000 -0.00004 -0.00000 -0.00005 0.00006 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00004 0.00007 0.00009 -0.00006 -0.00002 -0.00002 -0.00000 0.00004 -0.00007 -0.00001 0.00007 0.00010 -0.00020 0.00011 -0.00011 -0.00018 -0.00014 0.00001 0.00012 0.00011 0.00007 0.00020 0.00004 0.00001 -0.00019 -0.00026 -0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00010 -0.00006 0.00010 -0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00006 0.00003 -0.00002 -0.00041 -0.00022 0.00051 -0.00000 0.00024 -0.00003 0.00006 -0.00020 -0.00007 0.00013 0.00002 -0.00003 -0.00001 -0.00002 0.00007 0.00008 0.00010 -0.00001 -0.00017 -0.00041 0.00028 -0.00005 0.00002 -0.00005 -0.00006 0.00015 -0.00004 -0.00042 -0.00005 0.00006 0.00086 0.00087 0.00083 0.00085 0.00077 0.00077 0.00077 0.00070 -0.00090 -0.00097 -0.00088 -0.00095 0.00149 0.00168 0.00134 0.00153 0.00939 0.00960 0.00949 0.00953 -0.00931 -0.00931 -0.00937 -0.00926 0.00001 0.00008 -0.00003 0.00005 -0.00003 -0.00012 -0.00013 0.00000 -0.00009 -0.00010 -0.00000 0.00012 -0.00008 0.00005 0.00002 0.00004 -0.00010 -0.00008 -0.00161 -0.00118 -0.00138 -0.00116 -0.00146 -0.00104 -0.00124 -0.00102 -0.00004 0.00001 -0.00006 -0.00001 0.00005 0.00012 0.00016 -0.00000 0.00007 0.00011 3.87381 3.49447 3.49048 3.49310 3.50027 3.83491 3.49143 3.82938 3.49994 3.49014 3.49104 3.86158 3.89494 3.49805 3.49807 3.49462 3.77673 3.49498 4.13500 2.56863 2.75038 2.04855 2.63460 2.04267 2.63565 4.53918 2.57092 2.04404 2.75029 2.04863 2.08948 2.09042 3.47973 3.55230 3.54697 3.45764 1.47165 1.55286 1.45174 1.42629 1.66136 1.66736 2.85767 1.46262 1.73391 1.65723 1.66384 1.57014 1.46840 1.65064 1.73502 1.65935 1.54325 1.47853 1.56518 1.46152 1.43983 1.66161 2.86189 1.44810 1.67211 1.47543 1.53826 1.47856 1.45036 1.42985 1.63676 1.64345 1.72506 2.88352 1.48034 1.66699 1.48714 1.66795 1.59012 2.71558 2.67228 2.71728 2.13025 2.08055 2.07238 2.00951 2.13399 2.13921 2.24243 1.90890 1.91211 2.00808 2.13906 2.13597 2.13045 2.08008 2.07261 2.04352 1.91246 1.91441 1.91131 1.91611 1.74204 1.54472 1.51537 1.54753 1.42418 1.69768 1.56345 1.73862 1.60134 1.60189 1.61476 1.48284 1.48648 3.13901 2.97915 3.12917 3.27827 3.26332 2.96812 3.24240 2.96891 3.06290 3.28795 3.13910 3.30034 3.12192 3.12835 3.13231 3.11619 3.22833 3.30423 -0.40427 1.25935 2.91936 -1.87975 0.67568 -0.98684 -2.66019 2.13446 -2.10808 1.02709 2.52041 -0.44564 1.41659 -0.22350 3.06456 -1.71572 -3.11281 1.68021 -1.65212 0.01456 -2.90606 -1.34118 1.63778 0.14879 0.01936 3.12864 -3.12198 -0.01270 0.01674 2.20624 -2.18113 -3.12510 -0.93561 0.96021 -0.06965 2.32350 3.10436 -0.78567 0.07397 -3.07998 -2.31813 0.81110 1.00255 -2.11365 -0.51300 2.54532 -2.73985 0.42714 2.02779 -1.19708 -0.02800 3.12433 3.12593 -0.00493 -0.01203 -2.20210 2.18500 3.11887 0.92881 -0.96728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.008056 0.001324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.353561e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1208 A 1042 A 1042 1795 1208 157 157 6331.8309250401 36 36 36 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) -0.0534361100 PCM UFF Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 3.981303 0.000000 4.540744 1.847583 0.000000 5.360542 3.995227 5.822377 0.000000 3.998134 2.026444 3.861863 2.061070 0.000000 4.505401 1.852080 2.718409 3.950547 2.616179 0.000000 5.766005 1.846897 2.817857 4.190588 2.734212 2.731603 0.000000 3.850161 1.847379 2.725865 4.535925 2.588996 3.663328 2.741180 0.000000 2.049898 2.043464 2.716757 4.460439 2.683427 2.584583 3.881129 2.620902 0.000000 6.553277 4.293746 6.057949 1.851079 2.724994 4.655324 3.731360 4.559057 5.407076 0.000000 5.976373 3.879583 5.480591 1.851083 2.640682 3.089412 3.840879 5.081736 4.630313 2.702954 0.000000 4.872775 4.550606 6.336585 1.849275 2.598282 5.055652 5.042811 4.373390 4.586472 2.710025 3.669565 0.000000 4.290348 4.271755 5.884055 1.998645 2.661978 3.810362 5.162990 5.000593 3.837542 3.835235 2.598446 2.606778 0.000000 6.771289 5.815766 7.620924 1.849466 3.903242 5.509779 5.884407 6.357437 6.134216 2.810521 2.739381 2.739269 2.749165 0.000000 1.849196 3.837790 4.958321 4.274834 3.146349 4.723577 5.302027 3.231365 2.621337 5.284736 5.384839 3.327531 3.685329 5.658582 0.000000 1.847076 4.237669 4.254635 6.528548 4.824012 5.268809 5.919070 3.552460 2.734615 7.343450 7.162073 5.923392 5.858030 8.118938 2.729282 0.000000 1.848471 5.798581 6.355578 6.510118 5.522010 6.243341 7.543141 5.473440 3.888052 7.835694 7.341908 5.686705 5.206202 7.621397 2.737772 2.817384 0.000000 1.852259 4.570717 4.593138 6.445589 5.062305 4.565837 6.407744 4.964519 2.594434 7.737275 6.587587 6.359858 5.123040 7.812397 3.664222 2.726452 2.735631 0.000000 2.029381 4.340128 5.328693 4.398037 3.713375 4.142598 5.960488 4.804382 2.668763 5.993395 4.860676 4.253360 2.766863 5.461525 2.593754 3.863706 2.744079 2.603969 0.000000 4.856173 5.410693 5.702973 6.226626 5.599688 4.034402 6.749892 6.795293 4.326322 7.721089 5.457242 7.053280 4.699099 7.110570 5.991583 6.208308 5.767569 3.770638 3.704053 0.000000 4.000256 4.579169 5.259355 4.953531 4.419645 3.350679 5.950637 5.859748 3.467824 6.523275 4.406861 5.704451 3.363288 5.872452 4.850202 5.534814 5.000005 3.415767 2.574062 1.359254 0.000000 3.521120 5.198855 6.015608 5.085299 4.714906 4.345873 6.704334 6.124882 3.722576 6.806384 5.005396 5.429824 3.207277 5.850987 4.346322 5.266014 4.059019 3.170348 1.768227 2.324093 1.394193 0.000000 3.983513 6.384146 7.008054 6.375196 5.996401 5.615106 7.986956 7.165038 4.686544 8.122034 6.384217 6.514335 4.439640 7.024732 5.063705 5.648822 3.960118 3.322335 2.564562 2.843934 2.511743 1.394750 0.000000 4.846486 6.990957 7.333291 7.395829 6.900434 6.030286 8.582113 7.939404 5.345642 9.098104 7.132467 7.716783 5.512229 8.077175 6.166849 6.313593 4.908394 3.691728 3.699709 2.483002 2.843195 2.324544 1.360461 0.000000 5.284605 6.618387 6.780675 7.397029 6.794120 5.403400 8.082933 7.832103 5.244420 8.985830 6.790908 8.020577 5.683183 8.177894 6.634779 6.619085 5.786272 3.937667 4.216639 1.455436 2.462889 2.724238 2.464016 1.455396 0.000000 5.552520 5.414024 5.526570 6.527454 5.837928 3.854450 6.564672 6.974075 4.671587 7.861872 5.488527 7.555585 5.239696 7.458509 6.648732 6.734537 6.651661 4.434017 4.558964 1.084048 2.112042 3.321028 3.927767 3.465754 2.193321 0.000000 4.139118 3.813701 4.698370 4.118820 3.585930 2.443555 5.008709 5.239790 3.140257 5.580389 3.399881 5.097880 2.826610 5.156552 4.672421 5.578671 5.402448 3.883232 2.814322 2.141173 1.080937 2.175961 3.478187 3.922978 3.456751 2.465471 0.000000 4.093588 6.978030 7.684412 6.698738 6.421641 6.408986 8.609860 7.531237 5.190922 8.466718 6.968392 6.565081 4.749796 7.239933 5.036519 5.753766 3.592104 3.721718 2.789776 3.924233 3.478333 2.176937 1.081655 2.144052 3.459138 5.008177 4.351256 0.000000 5.534147 7.982665 8.237052 8.402683 7.914599 7.081431 9.614453 8.844138 6.254356 10.124871 8.197775 8.619981 6.484925 9.025246 6.922141 6.900082 5.299450 4.311402 4.551172 3.465844 3.927035 3.321563 2.112876 1.084088 2.193464 4.364301 5.006987 2.468500 0.000000 5.475060 6.829731 6.694005 8.135005 7.295596 5.715840 8.336869 8.004849 5.429426 9.635479 7.510398 8.718505 6.506754 9.064951 7.014165 6.555747 5.998299 3.864384 4.791767 2.102221 3.213456 3.551417 3.212637 2.101379 1.105698 2.514500 4.127395 4.122813 2.511518 0.000000 4.837973 6.027129 7.362680 4.092852 4.729121 5.263045 7.155821 6.796534 5.023267 5.942424 4.378598 4.385836 2.187868 4.138394 4.754299 6.660046 5.140457 5.235289 2.840040 4.257299 3.151988 2.401999 3.155584 4.258400 4.770387 5.064801 3.276446 3.293237 5.068270 5.764777 0.000000 6.041394 7.744046 8.931511 5.874807 6.556959 6.861670 8.940754 8.517001 6.542548 7.711491 6.061791 6.067317 4.023870 5.618656 6.207319 7.884951 5.900179 6.140389 4.092269 4.844819 4.139519 3.205889 3.211685 4.087033 4.866133 5.732793 4.603933 3.082108 4.582528 5.910695 1.841408 0.000000 6.003469 6.214032 7.467599 4.326944 5.110579 4.968784 7.063980 7.396905 5.615650 6.038523 3.831302 5.301588 2.804738 4.207659 6.061269 7.749366 6.650098 6.060243 4.045428 3.836209 3.013023 3.039267 3.949451 4.597387 4.591971 4.336524 2.928476 4.470717 5.488122 5.642271 1.879790 2.671550 0.000000 4.403251 6.431727 7.808208 4.489136 4.999969 6.184472 7.677682 6.692676 5.207237 6.222987 5.419984 3.964070 2.848621 4.594956 3.987548 6.138112 4.193423 5.266382 2.806907 5.547074 4.391457 3.286084 3.674036 5.004861 5.866382 6.463348 4.563492 3.291320 5.632653 6.727489 1.876985 2.670053 3.741454 0.000000 6.225492 6.906847 8.477636 3.874844 5.231643 6.241237 7.687465 7.562635 6.289940 5.566092 4.400714 4.154994 2.639127 3.115623 5.660183 7.967507 6.496350 6.912828 4.374243 5.888246 4.772848 4.212428 4.952697 6.031427 6.495357 6.560391 4.626099 4.954898 6.787525 7.523207 1.829713 2.652146 2.505407 2.508523 0.000000 6.364082 7.497746 7.669457 8.040188 7.616651 6.125232 8.848344 8.810012 6.257164 9.642295 7.287750 8.787368 6.329306 8.652125 7.646304 7.724060 6.810154 5.042932 5.162544 2.103963 3.207330 3.526584 3.210712 2.105162 1.106203 2.524355 4.118274 4.128470 2.528343 1.692085 5.234136 5.060266 4.765476 6.496135 6.835932 0.000000 C6H6F20Sb3Te(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944.912264 AuxInfo=1/1/N:25,20,24,21,23,22,13,32,33,34,35,31;3;6;7;8;10;11;12;14;15;16;17;18;19;5;9;2;4;1/E:(2,3)(4,5)(7,8,9,10,11);;;;;;;;;;;;;;;;;;/CRV:2.3,3.3,4.3,5.3,6.3;;;;;;;;;;;;;;;;;;/rA:36Sb6Sb6FSb6F2FFFF2FFFF2FFFFFFC3C3C3C3C3CHHHHHTeFFFFH/rB:;s2;;s2s4;s2;s2;s2;s1s2;s4;s4;s4;s4;s4;s1;s1;s1;s1;s1;;s20;s21;s22;s23;s20s24;s20;s21;s23;s24;s25;s13s22;s31;s31;s31;s31;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0924226 0.0796181 0.0558490 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= 70125 NPrTT= 227507 LenC2= 53450 LenP2D= 112486. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 1042 RedAO= T EigKep= 1.29D-05 NBF= 1042 NBsUse= 1042 1.00D-06 EigRej= -1.00D+00 NBFU= 1042 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1173 1171 1171 1172 1173 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3216.83605465253 -3216.83605465 1 2.602729277112e+03 -2.002821224272e+04 7.876869422022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40262326960 LenY= 40260866488 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 52. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. 11044 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= 640000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. Defaulting to unpruned grid for atomic number 51. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.39D-13 1.00D-09 XBig12= 2.55D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-13 1.00D-09 XBig12= 3.13D+01 7.35D-01. 108 vectors produced by pass 2 Test12= 1.39D-13 1.00D-09 XBig12= 6.68D-01 7.69D-02. 108 vectors produced by pass 3 Test12= 1.39D-13 1.00D-09 XBig12= 1.38D-02 1.28D-02. 108 vectors produced by pass 4 Test12= 1.39D-13 1.00D-09 XBig12= 1.33D-04 1.35D-03. 108 vectors produced by pass 5 Test12= 1.39D-13 1.00D-09 XBig12= 5.34D-07 5.81D-05. 89 vectors produced by pass 6 Test12= 1.39D-13 1.00D-09 XBig12= 1.43D-09 2.83D-06. 15 vectors produced by pass 7 Test12= 1.39D-13 1.00D-09 XBig12= 3.96D-12 1.34D-07. 3 vectors produced by pass 8 Test12= 1.39D-13 1.00D-09 XBig12= 1.10D-14 6.81D-09. 3 vectors produced by pass 9 Test12= 1.39D-13 1.00D-09 XBig12= 3.29D-15 3.90D-09. 3 vectors produced by pass 10 Test12= 1.39D-13 1.00D-09 XBig12= 1.17D-15 2.37D-09. 3 vectors produced by pass 11 Test12= 1.39D-13 1.00D-09 XBig12= 1.09D-15 2.01D-09. 2 vectors produced by pass 12 Test12= 1.39D-13 1.00D-09 XBig12= 1.38D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 766 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.524 13.565 323.961 -0.938 -54.388 298.544 279.048 17.101 345.701 1.550 -56.129 341.973 (Enter /home/kwy/g16/l716.exe) PT176756.100S 2022-06-16T08:39:32.000 -24.86225 -24.86092 -24.85828 -24.85002 -24.83328 -24.83290 -24.81438 -24.81363 -24.81359 -24.81293 -24.81275 -24.81239 -24.80892 -24.80880 -24.80854 -24.80808 -24.80706 -24.80651 -24.80387 -24.80282 -10.45205 -10.33892 -10.33800 -10.31955 -10.31832 -10.30369 -6.52953 -5.93318 -5.93233 -5.92697 -4.65491 -4.65077 -4.64751 -4.15531 -4.15437 -4.15355 -4.15268 -4.15012 -4.14937 -4.14921 -4.14728 -4.14388 -1.83813 -1.83264 -1.83016 -1.82719 -1.82451 -1.51562 -1.51492 -1.51401 -1.51187 -1.50907 -1.50732 -1.49336 -1.49247 -1.49172 -1.49094 -1.48896 -1.48825 -1.48723 -1.48535 -1.48274 -1.32088 -1.31210 -1.30773 -1.29773 -1.28822 -1.27110 -1.26713 -1.26493 -1.26146 -1.25767 -1.25449 -1.25384 -1.24777 -1.23895 -1.22871 -1.22569 -1.22147 -1.21711 -1.21520 -1.20981 -0.99239 -0.87762 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8.49469 8.49902 8.50384 8.50662 8.50989 8.51243 8.51736 8.52459 8.53835 8.55502 8.56371 8.56769 8.57042 8.58132 8.58543 8.58848 8.59367 8.60099 8.60548 8.60926 8.61529 8.61757 8.62336 8.63175 8.63670 8.65027 8.65747 8.66044 8.67803 8.70140 8.72060 8.74059 8.75887 8.76674 8.77100 8.77551 8.77703 8.78424 8.78862 8.79200 8.79491 8.80477 8.82099 8.82578 8.85779 8.87457 8.89104 8.94806 22.19042 22.41903 22.58598 22.64130 22.74864 23.03148 38.85925 38.87504 38.90953 39.26729 39.27885 39.28973 39.30903 39.31649 39.31933 39.39378 39.40315 39.40661 40.25310 40.29126 40.30341 41.14511 56.96895 56.97334 56.98163 56.99718 57.00618 57.01554 57.03445 57.03590 57.05632 57.11309 57.12763 57.15935 57.16623 57.19896 57.20319 57.21616 57.23156 57.25407 57.27348 57.38067 104.54448 112.87398 112.88633 112.88779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Sb Sb F Sb F F F F F F F F F F F F F F F C C C C C C H H H H H Te F F F F H 1.896287 1.926854 -0.377940 1.928582 -0.447130 -0.373661 -0.379512 -0.364024 -0.446492 -0.382950 -0.369531 -0.368126 -0.445570 -0.386947 -0.363174 -0.378272 -0.379133 -0.370112 -0.349997 -0.086214 -0.220996 0.437632 -0.208807 -0.072798 0.017728 0.207514 0.223005 0.224273 0.210120 0.225148 1.498535 -0.311423 -0.331878 -0.324829 -0.282418 0.226255 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 32 33 34 35 Sb Sb F Sb F F F F F F F F F F F F F F F C C C C C C Te F F F F 1.896287 1.926854 -0.377940 1.928582 -0.447130 -0.373661 -0.379512 -0.364024 -0.446492 -0.382950 -0.369531 -0.368126 -0.445570 -0.386947 -0.363174 -0.378272 -0.379133 -0.370112 -0.349997 0.121301 0.002008 0.437632 0.015466 0.137322 0.469131 1.498535 -0.311423 -0.331878 -0.324829 -0.282418 1.00000 -5.55451171e+00 -5.83575586e+00 5.18621478e+00 2.62523808e+02 1.35650951e+01 3.23961203e+02 -9.38389449e-01 -5.43875318e+01 2.98544241e+02 -391.9468 -6.4652 -0.0005 0.0005 0.0007 6.9523 13.3185 20.0498 25.2322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -391.9432 18.4114 24.8120 28.6349 35.7735 45.9089 50.2030 55.2045 64.1627 71.7486 74.5649 80.0375 84.2314 99.7052 102.3877 111.3934 112.1162 116.4596 120.3542 133.9932 136.9294 137.8721 146.1299 162.3979 165.4134 169.0976 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