Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 14-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 102 102 C1[X(C13H14Br4O4Sn)] C1[X(C13H14Br4O4Sn)] RM062X GenECP FOpt #p opt=(maxstep=10,notrust) freq genecp scrf=(smd,solvent=ch2cl2) m062x 658.4627 0 1 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/home/kwy/Working/Oxocarbenium/SnBr4/6311_SDD/Br6311/SnBr4_IM2.log mem=115GB chk=SnBr4_IM2.chk #p opt=(maxstep=10,notrust) freq genecp scrf=(smd,solvent=ch2cl2) m062 1/8=10,9=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=9,74=-55/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=10,9=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-55,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/8=10,9=1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 118 79 79 79 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 3 3 3 3 -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 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 16 20 20 20 23 28 28 28 32 32 32 32 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 32 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3529 1.4443 1.084 1.4199 1.082 1.4171 1.306 1.3685 1.0816 1.4463 1.5005 1.3691 1.5391 1.0945 1.0895 1.4083 1.5209 1.5285 1.3999 1.4717 1.1025 1.0974 1.0892 1.2565 2.2749 1.2648 1.4389 1.0895 1.0913 1.0911 2.2255 1.0857 1.0906 1.0906 2.5966 2.6491 2.6409 2.5973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 10 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 12 12 12 12 12 23 23 23 23 33 33 33 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 32 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 23 33 34 35 36 33 34 35 36 34 35 36 36 36 121.8455 120.0915 118.0341 118.6735 122.6553 118.6129 121.017 115.4358 123.5458 120.7101 120.0297 119.2581 119.1057 118.5966 122.2937 118.348 115.8572 125.5774 115.8124 109.3029 108.4754 106.1454 108.8725 107.9763 111.3958 109.783 110.1438 113.2201 105.1241 106.966 121.2306 122.6981 110.7482 106.3985 104.1256 106.3573 105.2524 135.1152 115.3515 109.3818 90.598 122.5295 118.4389 119.0131 120.3794 110.6577 108.4992 109.4635 109.6534 109.4639 109.0762 92.6593 105.1225 110.0314 109.9792 110.2327 110.2269 111.086 57.7195 97.2084 85.0304 84.6119 156.1571 154.9156 84.3019 85.1399 98.4385 93.3552 93.8366 106.6342 93.3103 93.7553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 34 34 32 32 35 35 12 12 -1 -2 169.6424 estimate D2E/DX2|estimate D2E/DX2 174.0367 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 32 32 13 13 13 13 13 8 12 3 3 3 13 13 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 13 13 16 16 16 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 32 32 32 32 32 23 23 28 28 28 32 32 32 32 32 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 23 33 34 35 36 32 32 29 30 31 12 33 34 35 36 -0.8149 -177.9974 177.1891 0.0065 -4.0255 170.9188 177.9311 -7.1246 4.5779 -175.8356 -178.1241 1.4625 -3.3446 177.1842 177.1034 -2.3678 178.1853 -2.2399 -1.6407 177.6591 177.8345 -2.8656 5.2116 -169.1931 -174.0611 11.5342 131.9486 -108.269 9.2345 -48.7751 71.0073 -171.4892 -171.4026 3.5302 3.1256 178.0585 80.7441 -45.4792 -163.0115 -40.7427 -166.966 75.5017 -156.7516 77.0251 -40.5072 -72.6146 51.6935 168.1084 133.1363 -48.4464 7.9546 -173.6281 -107.3678 71.0496 61.385 -58.9575 -177.8889 -178.5052 61.1522 -57.7792 -57.8782 -178.2207 62.8479 35.4097 -88.1843 157.9414 -7.3307 177.5231 119.2283 -55.918 -129.8814 54.9724 177.4215 -0.9871 0.5803 179.7347 86.9711 -87.0656 0.0301 -177.4641 1.0101 -178.0905 63.2349 -59.4492 -0.5771 -2.5561 -88.288 86.1119 179.1981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 Berny optimization. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00380 0.00503 0.00951 0.01090 0.01376 0.01603 0.01712 0.01741 0.01761 0.01859 0.02027 0.02088 0.02135 0.02223 0.02252 0.02336 0.02461 0.03391 0.03992 0.04309 0.04564 0.05182 0.05524 0.05697 0.05903 0.06283 0.06740 0.07748 0.07979 0.08155 0.08304 0.08373 0.08871 0.09446 0.09909 0.10239 0.10577 0.10814 0.11086 0.11838 0.12409 0.12914 0.13565 0.14486 0.15883 0.15954 0.15982 0.15989 0.15994 0.15999 0.16003 0.16015 0.16088 0.16187 0.16811 0.19043 0.20842 0.22177 0.22522 0.23535 0.23955 0.24230 0.24638 0.24897 0.24996 0.25057 0.25932 0.27954 0.29491 0.30420 0.31456 0.31751 0.33525 0.33949 0.34309 0.34661 0.34692 0.34744 0.34794 0.34870 0.34880 0.34897 0.35012 0.35319 0.35518 0.35755 0.35843 0.36182 0.38003 0.39742 0.41447 0.42429 0.44037 0.44521 0.46774 0.49222 0.50637 0.53465 0.66505 0.69180 0.77066 -3.40678331e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.55703 2.72928 2.04838 2.68313 2.04472 2.67563 2.46933 2.58776 2.04404 2.73318 2.83613 2.58824 2.90602 2.06875 2.05912 2.66500 2.87561 2.88774 2.64350 2.78001 2.08361 2.07378 2.05825 2.37269 4.32753 2.38776 2.71889 2.05906 2.06261 2.06178 4.23495 2.05171 2.06104 2.06066 4.82193 4.93060 4.91195 4.82131 2.12794 2.09511 2.05984 2.07082 2.14103 2.07074 2.11232 2.01480 2.15603 2.10906 2.09199 2.08214 2.07734 2.06710 2.13857 2.06588 2.02041 2.19382 2.02507 1.90421 1.89201 1.85430 1.90066 1.88302 1.94070 1.91983 1.92162 1.97707 1.83473 1.86632 2.10894 2.13722 1.93529 1.85848 1.81695 1.85635 1.83840 2.35785 2.01296 1.91014 1.58089 2.13347 2.06509 2.08417 2.10037 1.93066 1.89623 1.90962 1.91363 1.90963 1.90384 1.61672 1.83478 1.92078 1.92072 1.92368 1.92384 1.93750 1.00122 1.70000 1.47426 1.46676 2.72424 2.70101 1.46338 1.47626 1.72303 1.63397 1.64377 1.85894 1.63582 1.64386 2.94102 3.02980 -0.01341 -3.11725 3.10192 -0.00192 -0.05172 3.01050 3.11563 -0.10533 0.05709 -3.09315 -3.12072 0.01223 -0.03328 3.10747 3.11768 -0.02475 3.11699 -0.03349 -0.03354 3.08827 3.10889 -0.05249 0.07467 -2.97888 -3.04630 0.18334 2.34237 -1.84807 0.19829 -0.81973 1.27301 -2.96382 -3.01017 0.05017 0.04540 3.10574 1.40109 -0.80344 -2.85586 -0.71846 -2.92300 1.30777 -2.74255 1.33610 -0.71632 -1.29500 0.87757 2.90918 2.36524 -0.80888 0.18139 -2.99274 -1.83151 1.27755 1.07677 -1.02458 -3.10144 -3.11470 1.06713 -1.00973 -1.00851 -3.10986 1.09647 0.64252 -1.51270 2.77937 -0.12465 3.09482 2.08387 -0.97985 -2.26249 0.95698 3.09088 -0.01784 0.01040 3.13746 1.51526 -1.51455 0.00182 -3.09176 0.01824 -3.11102 1.10098 -1.03966 -0.01035 -0.04416 -1.53506 1.49725 3.12773 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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0.00002 0.00000 0.00002 0.00003 0.00009 0.00001 0.00007 -0.00010 -0.00009 -0.00006 -0.00008 -0.00007 -0.00004 -0.00009 0.00001 -0.00014 -0.00005 0.00007 0.00005 0.00004 0.00006 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 -0.00001 0.00006 0.00011 -0.00009 0.00014 -0.00006 0.00009 -0.00012 -0.00002 -0.00003 -0.00002 -0.00006 -0.00007 -0.00007 0.00002 0.00001 0.00002 -0.00015 -0.00020 -0.00021 0.00021 0.00013 0.00024 0.00015 0.00025 0.00016 -0.00005 0.00016 -0.00009 -0.00010 -0.00015 -0.00006 -0.00007 0.00004 -0.00016 0.00016 0.00015 0.00011 0.00009 0.00008 0.00009 0.00010 0.00010 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00002 -0.00004 0.00003 0.00003 -0.00001 -0.00004 0.00002 -0.00000 0.00003 -0.00018 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00008 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 0.00006 0.00003 -0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00006 -0.00000 -0.00003 -0.00001 -0.00007 -0.00001 -0.00000 0.00014 -0.00008 0.00003 0.00001 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00011 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00011 0.00006 0.00003 0.00007 -0.00010 -0.00004 0.00003 0.00006 0.00004 0.00001 0.00005 -0.00004 -0.00006 0.00009 -0.00008 -0.00005 -0.00006 -0.00001 -0.00003 0.00005 0.00005 0.00001 0.00001 0.00004 -0.00006 0.00005 -0.00005 -0.00003 -0.00003 0.00007 0.00008 -0.00008 -0.00018 0.00003 0.00005 0.00003 0.00005 -0.00004 -0.00004 -0.00006 -0.00005 0.00022 0.00024 0.00023 0.00023 0.00026 0.00025 -0.00037 -0.00013 -0.00037 -0.00013 -0.00001 -0.00006 -0.00002 -0.00003 -0.00009 -0.00004 -0.00004 -0.00009 -0.00005 -0.00020 -0.00019 -0.00020 0.00014 0.00007 0.00014 0.00006 0.00013 0.00005 -0.00006 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 -0.00003 -0.00003 -0.00002 -0.00007 -0.00021 -0.00024 0.00045 0.00022 0.00053 0.00030 0.00059 0.00036 0.00001 0.00009 -0.00005 -0.00009 -0.00014 -0.00007 -0.00017 -0.00001 -0.00009 0.00028 0.00028 0.00026 0.00005 -0.00003 -0.00005 0.00006 0.00000 2.55702 2.72929 2.04838 2.68314 2.04473 2.67564 2.46933 2.58776 2.04404 2.73319 2.83614 2.58823 2.90599 2.06875 2.05912 2.66502 2.87557 2.88777 2.64353 2.78000 2.08357 2.07380 2.05825 2.37272 4.32736 2.38775 2.71892 2.05906 2.06261 2.06178 4.23504 2.05171 2.06104 2.06064 4.82191 4.93059 4.91194 4.82132 2.12796 2.09510 2.05984 2.07082 2.14102 2.07074 2.11229 2.01477 2.15609 2.10908 2.09199 2.08211 2.07733 2.06708 2.13860 2.06587 2.02038 2.19386 2.02505 1.90423 1.89200 1.85432 1.90067 1.88301 1.94068 1.91982 1.92163 1.97712 1.83473 1.86629 2.10893 2.13716 1.93529 1.85848 1.81709 1.85627 1.83843 2.35786 2.01295 1.91015 1.58095 2.13347 2.06510 2.08416 2.10048 1.93066 1.89621 1.90959 1.91363 1.90965 1.90385 1.61667 1.83477 1.92078 1.92073 1.92368 1.92383 1.93751 1.00123 1.69989 1.47433 1.46679 2.72431 2.70091 1.46334 1.47629 1.72309 1.63401 1.64377 1.85898 1.63578 1.64380 2.94111 3.02973 -0.01346 -3.11731 3.10190 -0.00195 -0.05167 3.01055 3.11564 -0.10532 0.05713 -3.09321 -3.12066 0.01219 -0.03331 3.10744 3.11775 -0.02468 3.11691 -0.03367 -0.03351 3.08832 3.10892 -0.05244 0.07463 -2.97892 -3.04635 0.18329 2.34259 -1.84783 0.19852 -0.81950 1.27326 -2.96357 -3.01054 0.05003 0.04503 3.10561 1.40108 -0.80351 -2.85588 -0.71850 -2.92308 1.30772 -2.74259 1.33600 -0.71637 -1.29521 0.87738 2.90898 2.36539 -0.80882 0.18152 -2.99268 -1.83138 1.27760 1.07671 -1.02464 -3.10149 -3.11478 1.06705 -1.00980 -1.00854 -3.10989 1.09644 0.64245 -1.51291 2.77913 -0.12420 3.09504 2.08439 -0.97955 -2.26190 0.95733 3.09089 -0.01775 0.01035 3.13737 1.51512 -1.51461 0.00165 -3.09177 0.01815 -3.11074 1.10126 -1.03940 -0.01030 -0.04419 -1.53511 1.49732 3.12773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001096 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.697324e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 16 20 20 20 23 28 28 28 32 32 32 32 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 32 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3531 1.4443 1.084 1.4199 1.082 1.4159 1.3067 1.3694 1.0817 1.4463 1.5008 1.3696 1.5378 1.0947 1.0896 1.4103 1.5217 1.5281 1.3989 1.4711 1.1026 1.0974 1.0892 1.2556 2.29 1.2635 1.4388 1.0896 1.0915 1.091 2.241 1.0857 1.0907 1.0905 2.5517 2.6092 2.5993 2.5513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 10 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 12 12 12 12 12 23 23 23 23 33 33 33 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 32 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 23 33 34 35 36 33 34 35 36 34 35 36 36 36 121.9221 120.0412 118.0203 118.649 122.6717 118.6449 121.027 115.4396 123.5315 120.8401 119.8624 119.2976 119.0227 118.4361 122.531 118.3662 115.7609 125.6967 116.0282 109.1031 108.4043 106.2435 108.8998 107.889 111.1936 109.998 110.1005 113.2775 105.1223 106.9325 120.8335 122.4539 110.8841 106.4832 104.1038 106.3613 105.3328 135.0949 115.334 109.4432 90.5785 122.2388 118.3211 119.4142 120.3425 110.6187 108.6457 109.4129 109.6427 109.4137 109.0818 92.631 105.1253 110.0525 110.049 110.2189 110.2282 111.0103 57.3656 97.4028 84.469 84.0391 156.0875 154.7566 83.8456 84.5836 98.7225 93.6195 94.1809 106.5093 93.7258 94.1865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 34 32 35 12 -1 168.5082 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 32 32 13 13 13 13 13 8 12 3 3 3 13 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 13 13 16 16 16 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 32 32 32 32 32 23 23 28 28 28 32 32 32 32 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 23 33 34 35 36 32 32 29 30 31 12 33 34 35 -0.7683 -178.6052 177.7267 -0.1102 -2.9634 172.4889 178.5125 -6.0352 3.2709 -177.2243 -178.8038 0.7009 -1.9067 178.0451 178.6299 -1.4183 178.5905 -1.9186 -1.9218 176.9448 178.1261 -3.0072 4.278 -170.6774 -174.5399 10.5046 134.2081 -105.8867 11.3612 -46.9673 72.9379 -169.8143 -172.4701 2.8743 2.6015 177.9459 80.2767 -46.0338 -163.6288 -41.1649 -167.4754 74.9296 -157.1367 76.5527 -41.0422 -74.1983 50.2809 166.684 135.5185 -46.3456 10.3928 -171.4713 -104.9377 73.1982 61.6944 -58.704 -177.6993 -178.4593 61.1422 -57.8531 -57.7833 -178.1817 62.823 36.8138 -86.6715 159.2464 -7.1419 177.32 119.3969 -56.1412 -129.6311 54.8309 177.0943 -1.0219 0.596 179.7629 86.8179 -86.777 0.1044 -177.1447 1.0453 -178.2481 63.0814 -59.5683 -0.5928 -2.5301 -87.9525 85.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 7 8 10 11 13 20 28 14 15 17 18 19 21 22 24 25 26 27 29 30 31 9 12 16 23 33 34 35 36 6-311G** 32 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 50 4 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 1.9697250 0.9723750 67.92534700 -7.47854600 0.00000000 0.00000000 P - G 2 2 1.9992100 0.9990420 56.60288000 -2.16177600 0.00000000 0.00000000 D - G 2 0.5003610 2.57633600 0.00000000 F - G 2 1.2308800 -10.10925300 0.00000000 33 35 No pseudopotential on this center. 34 35 No pseudopotential on this center. 35 35 No pseudopotential on this center. 36 35 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 36 36 36 1.00e+00 60 F PCM SMD-Coulomb. 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AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.353119 0.000000 2.385195 1.419854 0.000000 2.799358 2.468427 1.415880 0.000000 2.482479 2.850309 2.422361 1.369382 0.000000 1.444272 2.446131 2.797660 2.426701 1.446335 0.000000 3.880575 4.348924 3.784070 2.466763 1.500814 2.584360 0.000000 4.535739 5.257406 4.905261 3.698076 2.577363 3.133563 1.537802 0.000000 4.607474 5.607972 5.572627 4.528464 3.205037 3.201768 2.433459 1.410258 0.000000 3.832247 5.029572 5.343818 4.605140 3.258751 2.625699 3.124120 2.442942 1.398879 0.000000 2.383543 3.638647 4.155933 3.710395 2.505900 1.369636 3.064123 3.012496 2.515888 1.471118 0.000000 4.734886 5.527193 5.492635 4.704341 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4.096471 4.089479 2.869768 5.558939 5.842430 4.792742 2.220908 1.765956 0.000000 6.027584 6.659263 6.126766 4.798460 3.872803 4.625936 2.513011 1.528128 2.334185 3.667136 4.484574 3.319150 2.450566 6.733435 7.731707 7.144177 4.731981 2.827152 2.593687 0.000000 4.259752 5.467575 5.867867 5.225831 3.954154 3.230610 3.900759 2.950713 2.066941 1.102597 2.042161 2.391320 2.957392 4.299846 6.323404 7.135502 5.943083 4.197594 4.849915 4.082211 0.000000 4.379607 5.643659 6.071445 5.387708 4.039718 3.302517 3.865484 3.297980 2.008054 1.097398 2.068333 3.872875 4.004777 4.390268 6.515344 7.377579 6.108012 3.686158 4.923516 4.327872 1.749257 0.000000 4.804575 5.110991 4.533139 3.546676 3.120029 3.833820 2.848375 2.395099 3.597172 4.115957 4.167292 2.175161 1.263547 5.579995 6.045678 5.369396 3.590194 3.905360 2.773705 3.003280 4.153431 5.183856 0.000000 6.378816 6.814200 6.085318 4.727069 4.077124 5.061852 2.772013 2.166822 3.296435 4.544201 5.161596 3.693938 2.668780 7.188262 7.869005 6.956113 4.442839 3.270930 2.415421 1.089609 4.915043 5.301256 2.733478 0.000000 6.382467 7.029198 6.490167 5.131048 4.191039 4.959858 2.718510 2.143138 2.569820 3.954255 4.803521 4.259056 3.403231 7.082666 8.111092 7.511506 5.028388 2.599725 2.816111 1.091485 4.562381 4.386584 3.976533 1.782738 0.000000 6.643308 7.382254 6.963473 5.696876 4.699414 5.245999 3.459322 2.152641 2.554036 3.817132 4.869925 3.192791 2.693885 7.241386 8.436833 8.012777 5.701685 3.772970 3.636523 1.091047 3.985579 4.423339 3.390783 1.779867 1.777738 0.000000 2.484266 3.833612 4.666065 4.502763 3.440968 2.082994 4.145000 4.046146 3.398399 2.101721 1.089180 3.930116 4.155789 2.181410 4.520206 5.918845 5.483103 4.312987 5.167706 5.495863 2.322596 2.347206 5.041370 6.202621 5.814943 5.779800 0.000000 4.765028 3.654695 2.382659 2.816621 4.185135 5.028594 5.094287 6.320842 7.305151 7.387940 6.378781 7.050816 6.172379 5.727721 3.949124 1.438775 2.502235 5.652634 4.708282 7.178952 7.916807 8.177094 5.465762 6.791821 7.523380 8.103528 6.999003 0.000000 5.546379 4.316609 3.226129 3.869960 5.233074 5.979537 6.179383 7.392274 8.371693 8.404288 7.335959 8.009486 7.178114 6.428908 4.363830 2.015953 3.583820 6.724270 5.780908 8.243899 8.902058 9.186697 6.419575 7.821150 8.596801 9.158734 7.882448 1.085720 0.000000 5.026710 4.037055 2.718503 2.815938 4.130247 5.119557 4.851037 6.218451 7.184777 7.386371 6.456928 7.314139 6.323448 6.029343 4.449647 2.082235 2.298840 5.239604 4.394424 6.966192 8.041030 8.099409 5.698558 6.587095 7.161687 7.963811 7.155155 1.090655 1.785165 0.000000 4.970393 4.009034 2.695398 2.794052 4.086674 5.044500 4.841685 5.905297 7.018074 7.202670 6.325691 6.476231 5.587224 5.964342 4.432499 2.082038 2.313913 5.559212 4.341486 6.665901 7.640523 8.086309 4.724525 6.173380 7.123889 7.536538 7.015401 1.090452 1.785100 1.797618 0.000000 5.608674 5.962526 5.726068 5.174088 4.795984 4.978148 4.881049 4.142163 4.915884 5.012139 5.048206 2.290032 2.622742 6.101036 6.680853 6.459433 5.416569 5.907252 4.985679 4.769062 4.544498 6.073981 2.241041 4.624888 5.831875 4.716200 5.574531 6.740477 7.525835 7.256668 5.937772 0.000000 6.895572 7.435899 7.595708 7.297591 6.777094 6.492005 6.991726 6.035768 6.339150 6.058549 6.186441 3.641561 4.610601 7.015560 7.962420 8.352115 7.738612 7.910934 7.316357 6.702802 5.196881 6.940452 4.677370 6.789460 7.736958 6.348418 6.316616 8.870715 9.564924 9.497102 8.149645 2.551656 0.000000 3.658200 3.821208 3.961437 4.029788 3.920314 3.675605 4.794416 4.680014 5.258456 4.818655 4.104253 3.301540 3.488028 4.048636 4.317828 4.655525 4.645923 5.751969 5.113612 5.885223 4.532459 5.814154 3.252113 5.898604 6.754984 6.165293 4.357835 5.373909 6.050417 6.070254 4.866198 2.609160 3.762880 0.000000 7.672507 8.139832 7.718151 6.813029 6.267938 6.697702 5.713213 4.586756 5.343956 5.939586 6.536450 3.280892 3.467993 8.214190 8.989043 8.482150 6.791944 6.587323 5.634961 4.367641 5.482347 6.872625 3.267858 4.094980 5.415056 3.888557 7.208731 8.495891 9.345690 8.800636 7.602394 2.599293 3.772846 5.174191 0.000000 7.027134 6.901361 6.340030 5.977350 6.158393 6.659106 6.346321 6.016122 7.086664 7.313909 7.120616 4.736640 4.640326 7.661843 7.441034 6.593015 5.894095 7.437328 6.059009 6.414583 6.996343 8.406570 3.642209 5.871459 7.441767 6.533436 7.686603 6.480727 7.004321 7.154512 5.486399 2.551327 4.089032 3.765916 3.772778 0.000000 C13H14Br4O4Sn 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 0 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1701634 0.0985220 0.0870531 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 580 580 580 580 580 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 579 579 579 579 579 MxSgAt= 36 MxSgA2= 36. 1 9.48828124e+00 1.67186433e+00 -2.26164132e-01 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 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 50 35 35 35 35 -0.000046972 0.000151969 0.000002914 0.000080943 -0.000034061 0.000034206 -0.000161723 0.000114415 -0.000273009 0.000153545 -0.000142107 0.000063469 -0.000115986 0.000102468 0.000003022 0.000076135 -0.000120276 -0.000079871 0.000037767 0.000138938 0.000021591 -0.000399440 -0.000363394 -0.000157324 0.000304831 0.000287176 0.000258821 -0.000080868 0.000006042 -0.000213073 -0.000123224 0.000111714 0.000079317 0.000591691 0.000650035 0.000004720 -0.000715949 -0.000781632 0.000143392 0.000052525 0.000025435 0.000016503 0.000047778 -0.000015947 -0.000010212 0.000160665 -0.000047849 -0.000054953 -0.000036959 -0.000016046 0.000026777 0.000072381 -0.000016305 -0.000028624 -0.000009230 -0.000015698 0.000022491 0.000237408 0.000079654 0.000045937 -0.000007776 -0.000095249 -0.000046128 0.000038493 0.000006470 0.000016059 0.000698914 0.000603273 -0.000231452 -0.000036694 -0.000034431 0.000058910 -0.000018004 0.000073032 -0.000077202 -0.000014411 -0.000056011 0.000033311 0.000015914 -0.000003687 -0.000006323 -0.000027993 0.000024469 0.000086258 0.000002077 -0.000011399 -0.000000192 -0.000017013 0.000000608 -0.000024857 -0.000008626 0.000013822 0.000003944 -0.006802619 -0.006199815 0.001620751 0.004750202 0.000205438 -0.006633672 -0.005049609 0.003288093 -0.002871677 0.004386495 -0.004258365 0.003388376 0.001965332 0.006329220 0.004777801 0.006802619 0.001715956 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -11104.8477377634 -11104.8477389973 -0.000001233926 -11104.8477390681 -0.000000070804 -11104.8477390730 -0.000000004833 -11104.8477390750 -0.000000002019 -11104.8477390752 -0.000000000189 -11104.8477391 6 1.108786209751e+04 -3.471021735726e+04 8.414761236064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434296013 LenY= 15433931801 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/kwy/g16/l716.exe) PT15895.900S 2021-12-14T12:01:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H Sn Br Br Br Br -0.014826 -0.123353 0.269383 -0.102305 -0.101338 -0.052474 -0.152026 -0.092759 -0.375517 -0.013598 -0.073281 -0.499208 0.524307 0.184919 0.184481 -0.317449 0.200792 0.226018 0.195313 -0.335560 0.219089 0.212798 -0.526486 0.173092 0.169390 0.176330 0.212271 -0.231949 0.188786 0.181773 0.188149 1.294569 -0.404249 -0.494100 -0.481508 -0.409473 -0.00000 -485.30335 -485.30331 -485.29097 -485.28938 -63.29601 -63.29597 -63.28356 -63.28205 -57.12286 -57.12283 -57.12114 -57.12109 -57.12101 -57.12097 -57.11031 -57.10883 -57.10873 -57.10871 -57.10719 -57.10717 -19.70521 -19.65070 -19.64743 -19.64572 -10.68931 -10.67126 -10.63460 -10.62309 -10.61719 -10.61101 -10.60152 -10.59230 -10.59166 -10.57350 -10.56949 -10.56428 -10.53701 -8.98278 -8.98274 -8.97020 -8.96877 -6.80887 -6.80886 -6.80161 -6.80154 -6.80115 -6.80109 -6.79580 -6.79451 -6.78915 -6.78907 -6.78765 -6.78754 -2.84030 -2.84028 -2.83809 -2.83806 -2.83768 -2.83765 -2.83137 -2.83136 -2.83128 -2.83128 -2.82726 -2.82595 -2.82515 -2.82509 -2.82380 -2.82370 -2.81931 -2.81931 -2.81774 -2.81773 -1.25157 -1.25146 -1.19517 -1.13109 -1.01272 -0.94727 -0.93191 -0.89727 -0.86167 -0.84367 -0.82217 -0.82039 -0.81420 -0.81368 -0.80733 -0.75888 -0.73701 -0.72302 -0.68394 -0.65570 -0.62961 -0.62006 -0.61613 -0.58618 -0.58295 -0.57335 -0.56769 -0.55781 -0.55392 -0.54751 -0.54015 -0.52587 -0.50944 -0.50188 -0.49711 -0.47987 -0.47517 -0.46860 -0.46295 -0.45578 -0.44554 -0.44142 -0.42124 -0.41324 -0.41172 -0.40384 -0.39934 -0.39694 -0.37586 -0.36757 -0.34949 -0.34760 -0.34155 -0.33725 -0.33096 -0.32954 -0.32759 -0.32269 -0.31877 -0.31260 -0.30932 -0.10596 -0.06666 -0.00246 0.02889 0.04001 0.06654 0.06959 0.07896 0.08272 0.08532 0.09774 0.10652 0.11424 0.12308 0.13306 0.14273 0.14308 0.14658 0.14969 0.16241 0.16543 0.17062 0.17676 0.18248 0.19663 0.21640 0.22140 0.22829 0.25419 0.25822 0.26828 0.26946 0.28737 0.29193 0.29584 0.30443 0.31105 0.31248 0.31840 0.32397 0.32935 0.33721 0.34094 0.34389 0.34526 0.35381 0.35575 0.36254 0.36942 0.37763 0.38207 0.39732 0.40145 0.40424 0.41160 0.41464 0.42081 0.42608 0.43391 0.43904 0.44351 0.45255 0.45740 0.46482 0.46776 0.46992 0.47974 0.48573 0.49486 0.50245 0.51257 0.51554 0.52027 0.52387 0.53346 0.54180 0.54902 0.55196 0.55765 0.57450 0.58026 0.58553 0.59291 0.59668 0.60383 0.60548 0.61573 0.62194 0.62283 0.62458 0.63077 0.64194 0.64496 0.64948 0.64991 0.65382 0.66224 0.66509 0.66935 0.67169 0.67955 0.68319 0.68945 0.69366 0.69969 0.70293 0.70404 0.70664 0.70952 0.71038 0.71245 0.71683 0.71760 0.72640 0.73270 0.73787 0.74382 0.75556 0.76141 0.76466 0.77857 0.79035 0.79417 0.80498 0.81535 0.83044 0.83508 0.84458 0.85067 0.85285 0.86126 0.87405 0.88245 0.90117 0.91542 0.92639 0.93411 0.93831 0.95952 0.96120 0.98094 0.98925 0.99560 1.00785 1.03247 1.04226 1.05455 1.06570 1.07605 1.09350 1.09607 1.11102 1.11863 1.12557 1.14381 1.16597 1.17908 1.19261 1.19535 1.19892 1.22027 1.22822 1.25417 1.27107 1.27368 1.30495 1.31128 1.36031 1.37178 1.37889 1.38727 1.39660 1.43248 1.43310 1.43774 1.46052 1.46959 1.48270 1.48406 1.49252 1.50155 1.50947 1.52002 1.52638 1.53753 1.55780 1.56568 1.56769 1.58353 1.59162 1.60136 1.60711 1.61206 1.61724 1.63192 1.63871 1.64483 1.65695 1.66182 1.67272 1.68416 1.69625 1.70689 1.71236 1.72749 1.73736 1.74900 1.75855 1.77128 1.78256 1.79547 1.80310 1.80833 1.82243 1.83546 1.84792 1.85902 1.88298 1.90303 1.91120 1.91925 1.93452 1.94342 1.94618 1.95511 1.95728 1.96144 1.96512 1.97040 1.97212 1.97815 1.98349 1.99383 2.00274 2.00711 2.01834 2.02295 2.03149 2.03482 2.03673 2.04865 2.05531 2.07547 2.08292 2.09065 2.10785 2.11506 2.12346 2.14661 2.15303 2.16959 2.18103 2.18840 2.22197 2.24039 2.28427 2.30678 2.33042 2.33973 2.34578 2.37807 2.38916 2.40556 2.41319 2.44195 2.45172 2.45277 2.48750 2.50021 2.50610 2.51783 2.54465 2.55149 2.56532 2.56894 2.59307 2.59766 2.60279 2.61217 2.62351 2.62610 2.64579 2.65851 2.67462 2.68025 2.70626 2.70938 2.73083 2.75883 2.76424 2.77049 2.80143 2.82851 2.84305 2.86591 2.87584 2.88494 2.89090 2.91065 2.92323 2.93057 2.96066 2.96802 2.98906 3.00066 3.01070 3.03865 3.05682 3.06765 3.08352 3.10877 3.12211 3.12765 3.14950 3.17662 3.20747 3.22624 3.28151 3.28819 3.29407 3.31191 3.33772 3.35013 3.36646 3.39769 3.42242 3.44483 3.48268 3.50582 3.54745 3.57491 3.63658 3.67522 3.68545 3.72954 3.80510 3.83053 3.83645 3.84368 3.85171 3.89677 3.97931 4.01888 4.04066 4.08739 4.11483 4.15067 4.16522 4.20118 4.21380 4.30034 4.30453 4.30704 4.30767 4.30815 4.31185 4.31260 4.31800 4.31952 4.32866 4.33123 4.33368 4.34658 4.35819 4.36937 4.37870 4.38440 4.40512 4.40986 4.42906 4.43171 4.43376 4.50516 4.80135 4.97830 5.01468 5.09714 5.12808 5.19141 5.25030 5.35237 5.35441 5.51861 5.80938 5.85143 5.90369 6.54427 6.68898 6.71453 6.83738 7.57586 7.58094 7.58399 7.58720 7.59457 7.59640 7.61379 7.63590 7.63707 7.63996 7.64511 7.69689 14.33730 23.56805 23.79639 23.83624 23.84198 23.88872 23.92938 23.94126 23.95814 23.99577 24.01425 24.16643 24.18627 24.25942 48.13694 48.24797 48.26254 48.37724 49.99045 49.99498 50.05791 50.12123 290.73411 290.73603 290.74234 290.74410 290.75063 290.75151 290.77008 290.78946 290.79428 290.80010 290.80624 290.857661020 .623521020 .764401020 .784991020 .92652 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H Sn Br Br Br Br -0.017889 -0.121416 0.266577 -0.106152 -0.092286 -0.053492 -0.148980 -0.094719 -0.376024 -0.014576 -0.073194 -0.499838 0.516736 0.184760 0.184125 -0.318961 0.201071 0.224827 0.194538 -0.336016 0.219135 0.212421 -0.526305 0.172428 0.168605 0.175385 0.212041 -0.232315 0.188415 0.181930 0.188342 1.287848 -0.397964 -0.489732 -0.476862 -0.402465 -0.00000 9.43055237e+00 1.55958531e+00 -1.41867139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 23.9701 3.9641 -0.3606 24.2983 -159.7047 -183.4897 -175.3516 -0.5794 -3.9591 14.1003 13.1440 -10.6410 -2.5030 -0.5794 -3.9591 14.1003 6.0690 -65.0734 21.5782 3.4924 -69.2429 -6.9019 38.6697 -6.8451 -3.8451 46.5858 -7775.2657 -3940.5955 -2266.3723 -209.6532 -116.8856 -56.9014 108.2520 30.0537 97.0216 -1809.7425 -1449.2936 -902.5355 183.2275 -65.5989 -34.0271 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -11104.8477391 7.835E-9 5.859E-6 9.6505473,-7.6242164,-2.0263308,-0.5380329,-2.9912974,10.6113545 C01 [X(C13H14Br4O4Sn1)] 9.4483677 1.4163527 -0.3317275 0.000005998 0.000001034 -0.000002493 0.000003507 0.000004803 0.000002467 -0.000004234 -0.000005968 -0.000000167 -0.000000721 0.000011790 -0.000000074 -0.000003487 0.000000694 -0.000002545 0.000009440 0.000012129 -0.000003935 -0.000004029 0.000003189 -0.000002676 -0.000005117 -0.000005564 0.000002101 -0.000003459 0.000001109 -0.000010319 -0.000006218 -0.000002668 0.000012234 -0.000005954 -0.000001302 -0.000003330 -0.000013142 -0.000005945 0.000007347 0.000007528 -0.000016844 -0.000008835 0.000004766 0.000005434 -0.000002098 0.000006319 0.000004724 -0.000000730 0.000007505 0.000005923 0.000001380 -0.000001462 0.000002944 0.000003711 -0.000003243 -0.000000304 -0.000004535 -0.000005251 -0.000002157 -0.000001704 -0.000005867 0.000000158 -0.000008170 0.000005538 0.000009318 -0.000005595 0.000007881 0.000003067 -0.000005774 0.000009934 0.000014687 0.000005058 -0.000005193 -0.000004581 -0.000000010 -0.000006315 -0.000002534 -0.000003276 -0.000004421 -0.000004614 0.000000088 -0.000000435 0.000002365 -0.000003185 0.000001965 -0.000007634 -0.000004381 -0.000000640 -0.000000318 0.000002108 0.000000219 -0.000001713 -0.000002002 0.000001177 -0.000002809 0.000003959 -0.000007552 -0.000010901 0.000010081 0.000008351 0.000004778 0.000009499 0.000008865 0.000000128 0.000002035 -0.000002242 -0.000006220 0.000003648 -0.000000015 -0.000006200 0.000010119 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 102 C1[X(C13H14Br4O4Sn)] RM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/GenECP 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 0 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 118 79 79 79 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 3 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5500.0000000 24.5000000 24.5000000 24.5000000 24.5000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "SnBr4_IM2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 16 20 20 20 23 28 28 28 32 32 32 32 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 32 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3531 1.4443 1.084 1.4199 1.082 1.4159 1.3067 1.3694 1.0817 1.4463 1.5008 1.3696 1.5378 1.0947 1.0896 1.4103 1.5217 1.5281 1.3989 1.4711 1.1026 1.0974 1.0892 1.2556 2.29 1.2635 1.4388 1.0896 1.0915 1.091 2.241 1.0857 1.0907 1.0905 2.5517 2.6092 2.5993 2.5513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 10 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 12 12 12 12 12 23 23 23 23 33 33 33 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 32 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 23 33 34 35 36 33 34 35 36 34 35 36 36 36 121.9221 120.0412 118.0203 118.649 122.6717 118.6449 121.027 115.4396 123.5315 120.8401 119.8624 119.2976 119.0227 118.4361 122.531 118.3662 115.7609 125.6967 116.0282 109.1031 108.4043 106.2435 108.8998 107.889 111.1936 109.998 110.1005 113.2775 105.1223 106.9325 120.8335 122.4539 110.8841 106.4832 104.1038 106.3613 105.3328 135.0949 115.334 109.4432 90.5785 122.2388 118.3211 119.4142 120.3425 110.6187 108.6457 109.4129 109.6427 109.4137 109.0818 92.631 105.1253 110.0525 110.049 110.2189 110.2282 111.0103 57.3656 97.4028 84.469 84.0391 156.0875 154.7566 83.8456 84.5836 98.7225 93.6195 94.1809 106.5093 93.7258 94.1865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 34 34 32 32 35 35 12 12 -1 -2 168.5082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.595 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 32 32 13 13 13 13 13 8 12 3 3 3 13 13 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 13 13 16 16 16 23 23 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 32 32 32 32 32 23 23 28 28 28 32 32 32 32 32 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 23 33 34 35 36 32 32 29 30 31 12 33 34 35 36 -0.7683 -178.6052 177.7267 -0.1102 -2.9634 172.4889 178.5125 -6.0352 3.2709 -177.2243 -178.8038 0.7009 -1.9067 178.0451 178.6299 -1.4183 178.5905 -1.9186 -1.9218 176.9448 178.1261 -3.0072 4.278 -170.6774 -174.5399 10.5046 134.2081 -105.8867 11.3612 -46.9673 72.9379 -169.8143 -172.4701 2.8743 2.6015 177.9459 80.2767 -46.0338 -163.6288 -41.1649 -167.4754 74.9296 -157.1367 76.5527 -41.0422 -74.1983 50.2809 166.684 135.5185 -46.3456 10.3928 -171.4713 -104.9377 73.1982 61.6944 -58.704 -177.6993 -178.4593 61.1422 -57.8531 -57.7833 -178.1817 62.823 36.8138 -86.6715 159.2464 -7.1419 177.32 119.3969 -56.1412 -129.6311 54.8309 177.0943 -1.0219 0.596 179.7629 86.8179 -86.777 0.1044 -177.1447 1.0453 -178.2481 63.0814 -59.5683 -0.5928 -2.5301 -87.9525 85.7864 179.2056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00202 0.00257 0.00338 0.00486 0.00594 0.00733 0.01020 0.01217 0.01306 0.01659 0.01670 0.01801 0.01908 0.01971 0.02034 0.02272 0.02360 0.02414 0.02542 0.02662 0.03024 0.03593 0.03717 0.04217 0.04351 0.04494 0.04504 0.04779 0.05231 0.05363 0.05578 0.05981 0.06143 0.06729 0.07093 0.08212 0.08436 0.08511 0.08567 0.08888 0.09048 0.09312 0.10227 0.10663 0.10839 0.10878 0.11130 0.12004 0.12351 0.12508 0.12554 0.13280 0.13291 0.13987 0.14502 0.14722 0.15616 0.16860 0.17882 0.18883 0.19047 0.19104 0.19408 0.19647 0.20459 0.21056 0.22552 0.24375 0.25879 0.27614 0.28557 0.28920 0.30114 0.31247 0.31964 0.32647 0.33545 0.33691 0.34077 0.34245 0.34636 0.34743 0.34917 0.35122 0.35433 0.35507 0.35592 0.36297 0.36497 0.36706 0.37042 0.37455 0.37627 0.38468 0.40562 0.44009 0.48235 0.50065 0.53324 0.56931 0.62974 0.64199 Angle between quadratic step and forces= 67.54 degrees. 1 2 0.00054838 0.00000020 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.55703 2.72928 2.04838 2.68313 2.04472 2.67563 2.46933 2.58776 2.04404 2.73318 2.83613 2.58824 2.90602 2.06875 2.05912 2.66500 2.87561 2.88774 2.64350 2.78001 2.08361 2.07378 2.05825 2.37269 4.32753 2.38776 2.71889 2.05906 2.06261 2.06178 4.23495 2.05171 2.06104 2.06066 4.82193 4.93060 4.91195 4.82131 2.12794 2.09511 2.05984 2.07082 2.14103 2.07074 2.11232 2.01480 2.15603 2.10906 2.09199 2.08214 2.07734 2.06710 2.13857 2.06588 2.02041 2.19382 2.02507 1.90421 1.89201 1.85430 1.90066 1.88302 1.94070 1.91983 1.92162 1.97707 1.83473 1.86632 2.10894 2.13722 1.93529 1.85848 1.81695 1.85635 1.83840 2.35785 2.01296 1.91014 1.58089 2.13347 2.06509 2.08417 2.10037 1.93066 1.89623 1.90962 1.91363 1.90963 1.90384 1.61672 1.83478 1.92078 1.92072 1.92368 1.92384 1.93750 1.00122 1.70000 1.47426 1.46676 2.72424 2.70101 1.46338 1.47626 1.72303 1.63397 1.64377 1.85894 1.63582 1.64386 2.94102 3.02980 -0.01341 -3.11725 3.10192 -0.00192 -0.05172 3.01050 3.11563 -0.10533 0.05709 -3.09315 -3.12072 0.01223 -0.03328 3.10747 3.11768 -0.02475 3.11699 -0.03349 -0.03354 3.08827 3.10889 -0.05249 0.07467 -2.97888 -3.04630 0.18334 2.34237 -1.84807 0.19829 -0.81973 1.27301 -2.96382 -3.01017 0.05017 0.04540 3.10574 1.40109 -0.80344 -2.85586 -0.71846 -2.92300 1.30777 -2.74255 1.33610 -0.71632 -1.29500 0.87757 2.90918 2.36524 -0.80888 0.18139 -2.99274 -1.83151 1.27755 1.07677 -1.02458 -3.10144 -3.11470 1.06713 -1.00973 -1.00851 -3.10986 1.09647 0.64252 -1.51270 2.77937 -0.12465 3.09482 2.08387 -0.97985 -2.26249 0.95698 3.09088 -0.01784 0.01040 3.13746 1.51526 -1.51455 0.00182 -3.09176 0.01824 -3.11102 1.10098 -1.03966 -0.01035 -0.04416 -1.53506 1.49725 3.12773 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00007 0.00005 -0.00000 0.00008 -0.00051 -0.00009 0.00002 -0.00000 -0.00000 -0.00000 0.00053 -0.00000 0.00000 -0.00000 -0.00007 0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00005 0.00001 0.00029 -0.00026 0.00002 0.00005 -0.00001 -0.00001 0.00020 -0.00006 0.00006 0.00000 0.00006 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00020 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00049 0.00015 0.00010 0.00038 -0.00049 -0.00010 -0.00011 0.00038 0.00016 0.00012 0.00011 -0.00016 -0.00016 0.00025 -0.00041 -0.00011 -0.00003 -0.00008 -0.00001 0.00007 0.00002 0.00005 -0.00001 0.00010 0.00007 0.00003 0.00000 -0.00006 -0.00003 -0.00003 0.00000 -0.00034 -0.00037 0.00002 0.00011 -0.00001 0.00008 -0.00003 0.00003 -0.00012 -0.00006 0.00017 0.00017 0.00019 0.00026 0.00026 0.00028 -0.00076 -0.00018 -0.00082 -0.00024 0.00010 0.00010 0.00008 0.00010 0.00009 0.00008 0.00008 0.00007 0.00006 -0.00003 -0.00004 -0.00001 -0.00016 -0.00020 -0.00015 -0.00019 -0.00017 -0.00021 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00068 -0.00104 -0.00105 0.00127 0.00072 0.00147 0.00091 0.00152 0.00096 -0.00008 -0.00004 0.00002 0.00002 -0.00020 0.00021 -0.00004 0.00007 0.00003 0.00041 0.00039 0.00038 -0.00002 0.00002 -0.00026 0.00016 -0.00004 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00007 0.00005 -0.00000 0.00008 -0.00051 -0.00009 0.00002 -0.00000 -0.00000 -0.00000 0.00053 -0.00000 0.00000 -0.00000 -0.00007 0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00005 0.00001 0.00029 -0.00026 0.00002 0.00005 -0.00001 -0.00001 0.00020 -0.00006 0.00006 0.00000 0.00006 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00020 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00049 0.00015 0.00010 0.00038 -0.00049 -0.00010 -0.00011 0.00038 0.00016 0.00012 0.00011 -0.00016 -0.00016 0.00025 -0.00041 -0.00011 -0.00003 -0.00008 -0.00001 0.00007 0.00002 0.00005 -0.00001 0.00010 0.00007 0.00003 0.00000 -0.00006 -0.00003 -0.00003 0.00000 -0.00034 -0.00037 0.00002 0.00011 -0.00001 0.00008 -0.00003 0.00003 -0.00012 -0.00006 0.00017 0.00017 0.00019 0.00026 0.00026 0.00028 -0.00076 -0.00018 -0.00082 -0.00024 0.00010 0.00010 0.00008 0.00010 0.00009 0.00008 0.00008 0.00007 0.00006 -0.00003 -0.00004 -0.00001 -0.00016 -0.00020 -0.00015 -0.00019 -0.00017 -0.00021 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00068 -0.00104 -0.00105 0.00127 0.00072 0.00147 0.00091 0.00152 0.00096 -0.00008 -0.00004 0.00002 0.00002 -0.00020 0.00021 -0.00004 0.00007 0.00003 0.00041 0.00039 0.00038 -0.00002 0.00002 -0.00026 0.00016 -0.00004 2.55702 2.72930 2.04838 2.68314 2.04473 2.67564 2.46932 2.58775 2.04403 2.73319 2.83613 2.58823 2.90602 2.06875 2.05912 2.66499 2.87562 2.88776 2.64354 2.78000 2.08353 2.07383 2.05825 2.37277 4.32703 2.38767 2.71891 2.05906 2.06261 2.06178 4.23548 2.05171 2.06104 2.06065 4.82187 4.93060 4.91198 4.82135 2.12796 2.09510 2.05983 2.07081 2.14103 2.07074 2.11230 2.01479 2.15607 2.10908 2.09199 2.08212 2.07733 2.06709 2.13859 2.06587 2.02040 2.19384 2.02504 1.90422 1.89201 1.85431 1.90067 1.88302 1.94068 1.91981 1.92161 1.97709 1.83472 1.86635 2.10897 2.13721 1.93524 1.85849 1.81725 1.85610 1.83843 2.35790 2.01295 1.91013 1.58109 2.13341 2.06516 2.08417 2.10043 1.93066 1.89622 1.90960 1.91364 1.90964 1.90384 1.61651 1.83477 1.92079 1.92070 1.92369 1.92383 1.93751 1.00122 1.69951 1.47441 1.46686 2.72462 2.70053 1.46328 1.47616 1.72342 1.63413 1.64389 1.85904 1.63566 1.64371 2.94127 3.02940 -0.01352 -3.11728 3.10183 -0.00193 -0.05165 3.01052 3.11568 -0.10534 0.05719 -3.09307 -3.12069 0.01224 -0.03334 3.10745 3.11765 -0.02475 3.11665 -0.03385 -0.03352 3.08838 3.10888 -0.05241 0.07464 -2.97885 -3.04642 0.18328 2.34254 -1.84790 0.19848 -0.81947 1.27327 -2.96354 -3.01093 0.04999 0.04459 3.10550 1.40120 -0.80335 -2.85578 -0.71837 -2.92291 1.30784 -2.74247 1.33617 -0.71626 -1.29504 0.87752 2.90917 2.36508 -0.80909 0.18124 -2.99293 -1.83167 1.27734 1.07676 -1.02460 -3.10145 -3.11474 1.06708 -1.00977 -1.00852 -3.10988 1.09646 0.64184 -1.51375 2.77832 -0.12338 3.09554 2.08534 -0.97894 -2.26097 0.95794 3.09080 -0.01787 0.01042 3.13748 1.51506 -1.51434 0.00178 -3.09168 0.01828 -3.11061 1.10137 -1.03928 -0.01037 -0.04414 -1.53532 1.49742 3.12768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002652 0.000548 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.616312e-08 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.353119 0.000000 2.385195 1.419854 0.000000 2.799358 2.468427 1.415880 0.000000 2.482479 2.850309 2.422361 1.369382 0.000000 1.444272 2.446131 2.797660 2.426701 1.446335 0.000000 3.880575 4.348924 3.784070 2.466763 1.500814 2.584360 0.000000 4.535739 5.257406 4.905261 3.698076 2.577363 3.133563 1.537802 0.000000 4.607474 5.607972 5.572627 4.528464 3.205037 3.201768 2.433459 1.410258 0.000000 3.832247 5.029572 5.343818 4.605140 3.258751 2.625699 3.124120 2.442942 1.398879 0.000000 2.383543 3.638647 4.155933 3.710395 2.505900 1.369636 3.064123 3.012496 2.515888 1.471118 0.000000 4.734886 5.527193 5.492635 4.704341 3.765344 3.708867 3.576354 2.435262 2.766872 2.851406 3.308884 0.000000 4.493596 5.122610 4.811268 3.804510 2.926916 3.323006 2.506190 1.521708 2.449603 2.948922 3.277526 1.255576 0.000000 1.083955 2.115287 3.377577 3.882847 3.455896 2.175269 4.750417 5.212857 5.039673 4.011137 2.566280 5.140973 5.132738 0.000000 2.140660 1.082022 2.158636 3.434783 3.931089 3.443775 5.428837 6.321435 6.632968 5.956384 4.520112 6.421517 6.106947 2.480028 0.000000 3.538085 2.305956 1.306711 2.399215 3.632278 4.101977 4.865784 6.036569 6.814021 6.640498 5.455156 6.570460 5.858785 4.417166 2.510493 0.000000 3.880657 3.443528 2.167910 1.081661 2.120104 3.411171 2.640963 3.930777 4.970987 5.307956 4.609035 5.144419 4.084368 4.964321 4.317569 2.680664 0.000000 4.242770 4.788435 4.319719 3.083499 2.127509 2.961396 1.094738 2.122521 2.508678 3.233886 3.280564 4.379566 3.416769 5.031485 5.846279 5.401822 3.255901 0.000000 4.595705 4.795169 3.927236 2.512431 2.114800 3.451921 1.089639 2.153528 3.324524 4.156811 4.096471 4.089479 2.869768 5.558939 5.842430 4.792742 2.220908 1.765956 0.000000 6.027584 6.659263 6.126766 4.798460 3.872803 4.625936 2.513011 1.528128 2.334185 3.667136 4.484574 3.319150 2.450566 6.733435 7.731707 7.144177 4.731981 2.827152 2.593687 0.000000 4.259752 5.467575 5.867867 5.225831 3.954154 3.230610 3.900759 2.950713 2.066941 1.102597 2.042161 2.391320 2.957392 4.299846 6.323404 7.135502 5.943083 4.197594 4.849915 4.082211 0.000000 4.379607 5.643659 6.071445 5.387708 4.039718 3.302517 3.865484 3.297980 2.008054 1.097398 2.068333 3.872875 4.004777 4.390268 6.515344 7.377579 6.108012 3.686158 4.923516 4.327872 1.749257 0.000000 4.804575 5.110991 4.533139 3.546676 3.120029 3.833820 2.848375 2.395099 3.597172 4.115957 4.167292 2.175161 1.263547 5.579995 6.045678 5.369396 3.590194 3.905360 2.773705 3.003280 4.153431 5.183856 0.000000 6.378816 6.814200 6.085318 4.727069 4.077124 5.061852 2.772013 2.166822 3.296435 4.544201 5.161596 3.693938 2.668780 7.188262 7.869005 6.956113 4.442839 3.270930 2.415421 1.089609 4.915043 5.301256 2.733478 0.000000 6.382467 7.029198 6.490167 5.131048 4.191039 4.959858 2.718510 2.143138 2.569820 3.954255 4.803521 4.259056 3.403231 7.082666 8.111092 7.511506 5.028388 2.599725 2.816111 1.091485 4.562381 4.386584 3.976533 1.782738 0.000000 6.643308 7.382254 6.963473 5.696876 4.699414 5.245999 3.459322 2.152641 2.554036 3.817132 4.869925 3.192791 2.693885 7.241386 8.436833 8.012777 5.701685 3.772970 3.636523 1.091047 3.985579 4.423339 3.390783 1.779867 1.777738 0.000000 2.484266 3.833612 4.666065 4.502763 3.440968 2.082994 4.145000 4.046146 3.398399 2.101721 1.089180 3.930116 4.155789 2.181410 4.520206 5.918845 5.483103 4.312987 5.167706 5.495863 2.322596 2.347206 5.041370 6.202621 5.814943 5.779800 0.000000 4.765028 3.654695 2.382659 2.816621 4.185135 5.028594 5.094287 6.320842 7.305151 7.387940 6.378781 7.050816 6.172379 5.727721 3.949124 1.438775 2.502235 5.652634 4.708282 7.178952 7.916807 8.177094 5.465762 6.791821 7.523380 8.103528 6.999003 0.000000 5.546379 4.316609 3.226129 3.869960 5.233074 5.979537 6.179383 7.392274 8.371693 8.404288 7.335959 8.009486 7.178114 6.428908 4.363830 2.015953 3.583820 6.724270 5.780908 8.243899 8.902058 9.186697 6.419575 7.821150 8.596801 9.158734 7.882448 1.085720 0.000000 5.026710 4.037055 2.718503 2.815938 4.130247 5.119557 4.851037 6.218451 7.184777 7.386371 6.456928 7.314139 6.323448 6.029343 4.449647 2.082235 2.298840 5.239604 4.394424 6.966192 8.041030 8.099409 5.698558 6.587095 7.161687 7.963811 7.155155 1.090655 1.785165 0.000000 4.970393 4.009034 2.695398 2.794052 4.086674 5.044500 4.841685 5.905297 7.018074 7.202670 6.325691 6.476231 5.587224 5.964342 4.432499 2.082038 2.313913 5.559212 4.341486 6.665901 7.640523 8.086309 4.724525 6.173380 7.123889 7.536538 7.015401 1.090452 1.785100 1.797618 0.000000 5.608674 5.962526 5.726068 5.174088 4.795984 4.978148 4.881049 4.142163 4.915884 5.012139 5.048206 2.290032 2.622742 6.101036 6.680853 6.459433 5.416569 5.907252 4.985679 4.769062 4.544498 6.073981 2.241041 4.624888 5.831875 4.716200 5.574531 6.740477 7.525835 7.256668 5.937772 0.000000 6.895572 7.435899 7.595708 7.297591 6.777094 6.492005 6.991726 6.035768 6.339150 6.058549 6.186441 3.641561 4.610601 7.015560 7.962420 8.352115 7.738612 7.910934 7.316357 6.702802 5.196881 6.940452 4.677370 6.789460 7.736958 6.348418 6.316616 8.870715 9.564924 9.497102 8.149645 2.551656 0.000000 3.658200 3.821208 3.961437 4.029788 3.920314 3.675605 4.794416 4.680014 5.258456 4.818655 4.104253 3.301540 3.488028 4.048636 4.317828 4.655525 4.645923 5.751969 5.113612 5.885223 4.532459 5.814154 3.252113 5.898604 6.754984 6.165293 4.357835 5.373909 6.050417 6.070254 4.866198 2.609160 3.762880 0.000000 7.672507 8.139832 7.718151 6.813029 6.267938 6.697702 5.713213 4.586756 5.343956 5.939586 6.536450 3.280892 3.467993 8.214190 8.989043 8.482150 6.791944 6.587323 5.634961 4.367641 5.482347 6.872625 3.267858 4.094980 5.415056 3.888557 7.208731 8.495891 9.345690 8.800636 7.602394 2.599293 3.772846 5.174191 0.000000 7.027134 6.901361 6.340030 5.977350 6.158393 6.659106 6.346321 6.016122 7.086664 7.313909 7.120616 4.736640 4.640326 7.661843 7.441034 6.593015 5.894095 7.437328 6.059009 6.414583 6.996343 8.406570 3.642209 5.871459 7.441767 6.533436 7.686603 6.480727 7.004321 7.154512 5.486399 2.551327 4.089032 3.765916 3.772778 0.000000 C13H14Br4O4Sn 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 0 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14-1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHOHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1701634 0.0985220 0.0870531 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 579 579 579 579 579 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -11104.8477390752 -11104.8477391 1 1.108786209047e+04 -3.471021732620e+04 8.414761212047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434296013 LenY= 15433931801 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= 8.9300, EpsInf= 2.0283) 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 50. 10820 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.90D-14 1.00D-09 XBig12= 2.05D+02 4.95D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.90D-14 1.00D-09 XBig12= 2.07D+01 4.32D-01. 108 vectors produced by pass 2 Test12= 5.90D-14 1.00D-09 XBig12= 5.13D-01 9.84D-02. 108 vectors produced by pass 3 Test12= 5.90D-14 1.00D-09 XBig12= 2.63D-02 1.91D-02. 108 vectors produced by pass 4 Test12= 5.90D-14 1.00D-09 XBig12= 2.47D-04 2.78D-03. 108 vectors produced by pass 5 Test12= 5.90D-14 1.00D-09 XBig12= 1.32D-06 1.66D-04. 86 vectors produced by pass 6 Test12= 5.90D-14 1.00D-09 XBig12= 4.88D-09 8.56D-06. 23 vectors produced by pass 7 Test12= 5.90D-14 1.00D-09 XBig12= 1.75D-11 3.68D-07. 3 vectors produced by pass 8 Test12= 5.90D-14 1.00D-09 XBig12= 7.04D-14 2.53D-08. 3 vectors produced by pass 9 Test12= 5.90D-14 1.00D-09 XBig12= 9.73D-16 2.92D-09. 3 vectors produced by pass 10 Test12= 5.90D-14 1.00D-09 XBig12= 3.32D-15 6.20D-09. 3 vectors produced by pass 11 Test12= 5.90D-14 1.00D-09 XBig12= 2.05D-15 3.53D-09. 2 vectors produced by pass 12 Test12= 5.90D-14 1.00D-09 XBig12= 1.08D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 771 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.409 -63.337 380.782 -9.849 44.535 330.538 275.135 -57.728 369.473 -10.094 44.334 330.104 (Enter /home/kwy/g16/l716.exe) PT14759.700S 2021-12-14T12:17:27.000 -485.30335 -485.30331 -485.29097 -485.28938 -63.29601 -63.29597 -63.28356 -63.28205 -57.12286 -57.12283 -57.12114 -57.12109 -57.12101 -57.12097 -57.11031 -57.10883 -57.10873 -57.10871 -57.10719 -57.10717 -19.70521 -19.65070 -19.64743 -19.64572 -10.68931 -10.67126 -10.63460 -10.62309 -10.61719 -10.61101 -10.60152 -10.59231 -10.59166 -10.57349 -10.56949 -10.56428 -10.53701 -8.98278 -8.98274 -8.97020 -8.96877 -6.80887 -6.80886 -6.80161 -6.80154 -6.80115 -6.80109 -6.79580 -6.79451 -6.78915 -6.78907 -6.78765 -6.78754 -2.84030 -2.84028 -2.83809 -2.83806 -2.83768 -2.83765 -2.83136 -2.83136 -2.83128 -2.83128 -2.82726 -2.82595 -2.82515 -2.82509 -2.82380 -2.82370 -2.81931 -2.81931 -2.81774 -2.81773 -1.25157 -1.25146 -1.19517 -1.13109 -1.01272 -0.94727 -0.93191 -0.89727 -0.86167 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1.60711 1.61206 1.61724 1.63192 1.63871 1.64483 1.65695 1.66182 1.67272 1.68416 1.69625 1.70689 1.71236 1.72749 1.73736 1.74900 1.75855 1.77128 1.78256 1.79547 1.80310 1.80832 1.82243 1.83546 1.84792 1.85902 1.88298 1.90303 1.91120 1.91925 1.93452 1.94342 1.94618 1.95511 1.95728 1.96144 1.96512 1.97040 1.97212 1.97815 1.98349 1.99383 2.00274 2.00711 2.01834 2.02295 2.03149 2.03482 2.03673 2.04865 2.05531 2.07547 2.08292 2.09065 2.10785 2.11506 2.12346 2.14661 2.15303 2.16959 2.18103 2.18840 2.22197 2.24039 2.28427 2.30678 2.33042 2.33973 2.34578 2.37807 2.38916 2.40556 2.41319 2.44195 2.45172 2.45277 2.48750 2.50021 2.50610 2.51783 2.54465 2.55149 2.56532 2.56894 2.59307 2.59766 2.60279 2.61217 2.62351 2.62610 2.64579 2.65851 2.67462 2.68025 2.70626 2.70938 2.73083 2.75883 2.76424 2.77049 2.80143 2.82851 2.84305 2.86591 2.87584 2.88494 2.89089 2.91065 2.92323 2.93057 2.96066 2.96802 2.98906 3.00066 3.01070 3.03865 3.05682 3.06765 3.08352 3.10877 3.12211 3.12765 3.14950 3.17662 3.20747 3.22624 3.28151 3.28819 3.29407 3.31191 3.33772 3.35013 3.36646 3.39769 3.42242 3.44483 3.48268 3.50582 3.54745 3.57491 3.63658 3.67522 3.68545 3.72954 3.80510 3.83053 3.83645 3.84368 3.85172 3.89677 3.97931 4.01888 4.04066 4.08739 4.11483 4.15067 4.16522 4.20118 4.21380 4.30034 4.30453 4.30705 4.30767 4.30815 4.31185 4.31260 4.31800 4.31952 4.32866 4.33123 4.33368 4.34658 4.35819 4.36937 4.37870 4.38440 4.40512 4.40986 4.42906 4.43171 4.43376 4.50516 4.80135 4.97830 5.01468 5.09714 5.12808 5.19141 5.25030 5.35237 5.35441 5.51861 5.80938 5.85143 5.90369 6.54427 6.68898 6.71453 6.83738 7.57586 7.58094 7.58399 7.58720 7.59457 7.59640 7.61379 7.63590 7.63707 7.63996 7.64511 7.69689 14.33730 23.56805 23.79639 23.83624 23.84198 23.88872 23.92938 23.94126 23.95814 23.99577 24.01425 24.16643 24.18627 24.25942 48.13694 48.24797 48.26254 48.37724 49.99044 49.99499 50.05791 50.12123 290.73411 290.73603 290.74234 290.74411 290.75063 290.75151 290.77008 290.78946 290.79428 290.80010 290.80624 290.857661020 .623521020 .764401020 .784991020 .92652 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H Sn Br Br Br Br -0.017890 -0.121414 0.266578 -0.106150 -0.092289 -0.053493 -0.148980 -0.094720 -0.376024 -0.014575 -0.073195 -0.499839 0.516735 0.184761 0.184125 -0.318960 0.201071 0.224827 0.194539 -0.336015 0.219135 0.212421 -0.526304 0.172428 0.168605 0.175385 0.212041 -0.232315 0.188415 0.181930 0.188342 1.287847 -0.397964 -0.489732 -0.476861 -0.402465 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 32 33 34 35 36 C C C C C C C C O C C O C O C O C Sn Br Br Br Br 0.166871 0.062711 0.266578 0.094921 -0.092289 -0.053493 0.270386 -0.094720 -0.376024 0.416981 0.138846 -0.499839 0.516735 -0.318960 0.180404 -0.526304 0.326371 1.287847 -0.397964 -0.489732 -0.476861 -0.402465 0.00000 9.43055343e+00 1.55957304e+00 -1.41873932e-01 2.90408942e+02 -6.33371486e+01 3.80781794e+02 -9.84869889e+00 4.45349348e+01 3.30537847e+02 -7.9216 -4.8953 -1.8252 -0.0081 -0.0076 -0.0069 12.4949 22.2330 33.7480 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 11.7400 21.9723 33.7246 48.3900 53.2665 63.6110 82.5099 89.4414 93.9318 99.2845 101.8087 124.9695 143.7300 153.0667 168.6816 177.5586 182.0311 195.5460 210.6537 216.9671 224.6719 232.0825 242.5138 250.2855 267.7200 274.8025 301.6667 329.0564 331.1843 353.1423 363.0254 404.3309 416.2632 438.7460 499.0454 528.0320 556.6518 575.1765 637.4083 663.2245 699.3114 733.1553 759.5145 785.3770 810.0390 830.6298 844.9104 880.8867 895.6084 927.2338 941.3893 985.4744 995.0684 999.0207 1016.4483 1042.4931 1060.4061 1116.8393 1146.5508 1176.2325 1182.5507 1208.5487 1217.6344 1224.2146 1238.2573 1275.1771 1279.8912 1299.9228 1348.5110 1366.9002 1381.5425 1389.9873 1401.8623 1420.5989 1442.0049 1452.1775 1479.2861 1485.0224 1486.7930 1498.2817 1502.9259 1530.9680 1534.9050 1553.6884 1574.1125 1613.9959 1640.6732 1678.3834 3006.9367 3065.9066 3077.2059 3079.3264 3085.5308 3153.7041 3160.8331 3170.9043 3173.5578 3177.1523 3214.3442 3221.6198 3242.8872 3243.7074 11.4918 6.5694 12.8481 15.9919 9.8974 9.7634 64.0037 12.0735 18.7945 10.9841 21.1774 5.3690 4.8520 6.8702 3.9353 6.7556 8.5450 4.6296 4.0694 5.3102 87.0661 52.0361 6.4806 2.1591 1.2061 1.3327 3.5734 3.6700 3.1284 4.8960 4.7456 5.2995 3.8657 2.8108 4.4451 4.5433 6.8589 3.3576 4.7316 3.9227 4.4647 4.3502 4.5922 2.0469 6.2621 1.9880 1.8424 3.4727 1.5684 2.5453 3.7404 2.2044 1.4954 1.8952 2.5815 1.7782 3.8207 2.5087 1.9239 2.1868 1.2832 2.3940 1.8277 1.4608 2.8546 1.4680 2.0875 1.0994 1.8461 2.2978 1.4014 1.2378 1.2736 1.9325 1.4806 1.1701 1.0924 1.2592 1.1533 1.2247 1.0946 2.8039 3.3789 3.4447 5.2737 12.0953 5.6625 6.1840 1.0684 1.0873 1.0405 1.0595 1.0319 1.0990 1.1045 1.0894 1.1091 1.1043 1.1057 1.0917 1.0923 1.0978 0.0009 0.0019 0.0086 0.0221 0.0165 0.0233 0.2567 0.0569 0.0977 0.0638 0.1293 0.0494 0.0591 0.0948 0.0660 0.1255 0.1668 0.1043 0.1064 0.1473 2.5894 1.6514 0.2246 0.0797 0.0509 0.0593 0.1916 0.2341 0.2022 0.3597 0.3685 0.5105 0.3947 0.3188 0.6523 0.7463 1.2522 0.6545 1.1326 1.0166 1.2864 1.3777 1.5608 0.7439 2.4209 0.8081 0.7749 1.5877 0.7412 1.2893 1.9530 1.2613 0.8724 1.1144 1.5714 1.1386 2.5313 1.8436 1.4901 1.7825 1.0573 2.0601 1.5966 1.2899 2.5788 1.4065 2.0147 1.0946 1.9780 2.5295 1.5759 1.4090 1.4746 2.2978 1.8139 1.4538 1.4084 1.6361 1.5021 1.6199 1.4567 3.8720 4.6902 4.8993 7.6991 18.5639 8.9806 10.2636 5.6918 6.0218 5.8049 5.9192 5.7884 6.4400 6.5019 6.4538 6.5815 6.5678 6.7307 6.6756 6.7682 6.8053 1.0255 1.9685 1.8940 0.6685 0.7545 0.6180 0.1611 5.2261 12.1224 5.4203 7.6082 3.8627 5.6541 2.7117 2.1309 2.1035 2.4301 3.1329 9.0923 22.0338 127.0482 73.2020 65.7216 19.8990 4.2966 15.2313 38.6164 2.0194 14.2954 4.4992 13.3541 13.2865 43.8648 5.8072 18.2322 46.2918 15.2388 30.9185 45.8484 76.4201 49.2594 2.7805 12.1734 24.2120 18.0262 49.7590 55.1136 5.3164 40.8619 68.4246 52.2523 6.6799 5.2357 13.3695 43.4466 10.0535 66.2616 60.6754 76.4962 20.4631 0.7773 126.2066 60.1546 8.2738 170.6107 39.9462 392.6305 0.1825 24.9661 352.7302 287.2514 295.3696 29.5084 730.9526 143.1870 35.4942 8.0447 20.0139 9.1791 35.2070 21.4622 367.1492 269.2993 442.1004 142.9697 280.5014 327.0497 935.6738 76.1649 11.2240 6.5150 2.5490 26.0746 2.6273 8.7810 0.8615 7.5592 5.4635 7.6360 0.6517 3.6631 3.8370 0.04 -0.12 -0.11 0.02 -0.09 -0.18 -0.00 -0.02 -0.18 -0.02 0.02 -0.11 -0.00 -0.01 -0.05 0.03 -0.08 -0.05 -0.02 0.03 0.01 0.00 0.02 0.08 0.03 -0.03 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -11104.8477391 5.247E-9 5.883E-6 0.256501 0.2817061 9.6505683,-7.6242081,-2.0263602,-0.5381063,-2.9913148,10.6113424 C01 [X(C13H14Br4O4Sn1)] 9.4483685 1.4163404 -0.3317341 0.2202833 -0.5531883 -0.3669853 -0.4319468 1.1285119 0.8038576 0.0728892 -0.010582 0.141515 -0.2598916 0.0090504 0.0938079 0.0486953 -0.547688 -0.6342226 0.3344763 -0.9835299 -1.1765698 0.7873378 -0.9256509 -0.2987816 -1.0395593 3.0699919 1.2987435 -0.1285193 0.6467886 1.5196326 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