Gaussian 16 GINC-C5-89 YHASHIM Title Card Required ES64L-G16RevA.03 21-Jan-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 102 102 C1[X(C13H14Br4O4Sn)] C1[X(C13H14Br4O4Sn)] RM062X GenECP FOpt # opt freq genecp scrf=(smd,solvent=ch2cl2) m062x 658.4627 0 1 AuxInfo=1/1/N:20,28,1,2,4,11,7,6,5,3,10,13,8,23,16,12,9;33;34;35;36;32/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14-1;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s10;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=YH_P05_J034_IM_product_SnBr4.log nprocshared=16 mem=16GB chk=YH_P05_J034_IM_product_SnBr4.chk # opt freq genecp scrf=(smd,solvent=ch2cl2) m062x 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 1/18=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 1/18=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 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 11 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 12 21 22 27 13 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3818 1.3999 1.0852 1.3963 1.0835 1.3922 1.3531 1.3999 1.0826 1.4007 1.5175 1.5155 1.5386 1.0952 1.091 1.4266 1.5157 1.5133 1.3941 1.5194 1.4694 1.0886 1.0962 1.0914 1.3043 1.2273 1.4195 1.0912 1.0919 1.091 2.3377 1.0887 1.0951 1.0945 2.5515 2.4902 2.504 2.4957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 12 6 6 6 10 10 22 10 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 23 23 23 33 33 33 34 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 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 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 12 21 12 21 21 10 22 27 22 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 34 35 36 34 35 36 35 36 36 122.1762 118.9593 118.8585 119.4875 121.4749 119.012 119.2995 116.3458 124.353 120.9978 120.4896 118.5124 119.8725 116.9643 123.1627 118.114 117.6389 124.2406 115.811 110.7613 108.7262 105.6743 107.9866 107.5497 111.5772 109.1825 113.0166 100.3394 109.3085 112.7468 106.9077 114.13 103.8762 109.0855 110.2694 112.3237 106.5694 116.2961 111.695 108.4951 105.3099 107.5853 107.0167 107.3336 110.1012 125.6557 124.2411 117.7526 109.8523 109.0941 110.2183 109.0145 109.3989 109.2407 131.474 105.971 111.1516 111.1216 109.3646 109.4225 109.7236 83.4908 81.9328 80.7513 98.1437 96.7956 98.8788 122.9628 115.0046 116.4209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 23 23 32 32 33 33 34 34 -1 -2 181.6345 estimate D2E/DX2|estimate D2E/DX2 179.5828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 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 1 5 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 9 12 12 12 21 21 21 9 11 21 10 10 8 12 3 3 3 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 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 10 10 10 10 10 10 12 12 13 13 16 16 16 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 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 11 11 11 12 12 12 13 13 23 23 28 28 28 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 22 27 10 22 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 12 21 6 22 27 6 22 27 6 22 27 13 13 13 8 23 32 32 29 30 31 34 35 36 -1.1947 -179.3373 177.9078 -0.2348 -0.9115 178.1992 179.9851 -0.9042 1.9441 -177.611 -179.8674 0.5775 -0.6077 179.5734 178.9094 -0.9095 176.4727 -3.0573 -1.5195 178.7443 178.3029 -1.4333 2.2434 -176.8036 -178.0375 2.9155 130.1746 -109.5405 8.4293 -49.5521 70.7328 -171.2974 -135.0748 104.0236 -13.6992 43.9764 -76.9252 165.352 77.9907 -32.0038 -158.3448 -45.0123 -155.0068 78.6522 -159.8703 90.1351 -36.2059 -85.0455 30.5059 149.2166 101.852 -77.6535 -15.488 165.0064 -131.6526 48.8418 62.1992 -57.243 -177.1842 -172.8958 67.662 -52.2792 -62.2182 178.3396 58.3984 85.682 -34.4288 -147.7764 -76.0121 48.2362 162.1309 40.4473 164.6957 -81.4096 159.1506 -76.601 37.2936 23.9661 -98.7261 139.1104 -4.7506 174.7635 176.0511 -3.3873 -176.6176 64.662 -57.8439 -56.6129 68.0864 -173.332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00507 0.00645 0.00858 0.00972 0.01311 0.01398 0.01477 0.01672 0.01951 0.02132 0.02146 0.02224 0.02249 0.02289 0.02372 0.02500 0.02756 0.03804 0.04063 0.04263 0.04658 0.04929 0.05399 0.05608 0.05819 0.05845 0.05958 0.06507 0.06925 0.07693 0.09147 0.09770 0.09792 0.09822 0.10098 0.10152 0.10308 0.10404 0.10680 0.11017 0.11039 0.11101 0.11568 0.11763 0.12627 0.14438 0.15991 0.15995 0.15999 0.16000 0.16013 0.16014 0.16032 0.16088 0.16184 0.18474 0.18999 0.20162 0.22031 0.22521 0.23509 0.23847 0.24714 0.24798 0.24999 0.25545 0.25637 0.26488 0.27543 0.28739 0.29504 0.29888 0.30238 0.31216 0.32979 0.34139 0.34216 0.34274 0.34369 0.34601 0.34662 0.34693 0.34701 0.34720 0.34964 0.35250 0.35377 0.35575 0.35727 0.37338 0.40283 0.40568 0.42149 0.42576 0.42796 0.44867 0.45838 0.46559 0.48085 0.54502 0.60003 0.91810 -2.92517740e-09 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.61105 2.64523 2.05041 2.63854 2.04752 2.63088 2.55739 2.64596 2.04560 2.64738 2.86827 2.86352 2.90824 2.07013 2.06194 2.69478 2.87075 2.86009 2.63631 2.87038 2.77308 2.05392 2.07044 2.06254 2.46505 2.30991 2.68237 2.06100 2.06250 2.06116 4.43358 2.05584 2.06719 2.06770 4.82270 4.70860 4.72901 4.71618 2.13273 2.07595 2.07444 2.08531 2.12034 2.07725 2.08228 2.03014 2.17074 2.11234 2.10266 2.06817 2.09148 2.03955 2.15216 2.06186 2.05141 2.16989 2.02925 1.93101 1.89756 1.84004 1.88404 1.87571 1.94517 1.91401 1.96906 1.74970 1.90881 1.96580 1.86662 1.99212 1.81499 1.90177 1.92196 1.95895 1.86459 2.03100 1.94658 1.89387 1.83985 1.87787 1.86707 1.87771 1.91841 2.19634 2.16843 2.05460 1.91642 1.90614 1.92290 1.90275 1.90886 1.90661 2.27274 1.84965 1.94187 1.93796 1.90855 1.90993 1.91460 1.43987 1.44996 1.40820 1.71308 1.69545 1.71734 2.12483 2.03496 2.02621 3.15294 3.15379 -0.01620 -3.13215 3.11388 -0.00207 -0.00655 3.12898 -3.13664 -0.00112 0.02155 -3.11277 3.13813 0.00382 -0.00448 -3.14101 3.12921 -0.00732 3.07640 -0.05750 -0.01845 3.12131 3.11817 -0.02525 0.02362 -3.11146 -3.11602 0.03208 2.30201 -1.88347 0.17251 -0.84148 1.25623 -2.97098 -2.36633 1.80562 -0.24664 0.76878 -1.34246 2.88848 1.34936 -0.57201 -2.77844 -0.79656 -2.71793 1.35882 -2.79722 1.56460 -0.64183 -1.48695 0.53773 2.60698 1.75964 -1.37759 -0.28831 2.85764 -2.31527 0.83069 1.11725 -0.96827 -3.06247 -2.99055 1.20712 -0.88708 -1.06122 3.13645 1.04225 1.50026 -0.59431 -2.57791 -1.32060 0.84651 2.83445 0.71288 2.87998 -1.41526 2.78774 -1.32834 0.65960 0.39960 -1.74181 2.40967 -0.06045 3.07687 3.07048 -0.06616 -3.10822 1.10209 -1.03578 -1.06220 1.09162 -3.13272 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 0.00004 0.00003 0.00000 -0.00006 -0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00006 0.00005 -0.00000 -0.00001 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00005 0.00000 -0.00007 0.00000 -0.00007 0.00012 0.00012 0.00011 0.00015 0.00015 0.00014 0.00014 0.00014 0.00013 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00006 -0.00004 -0.00012 -0.00000 0.00001 0.00000 0.00007 0.00004 0.00003 2.61106 2.64522 2.05041 2.63854 2.04752 2.63088 2.55740 2.64596 2.04560 2.64738 2.86827 2.86352 2.90821 2.07013 2.06194 2.69477 2.87075 2.86009 2.63631 2.87038 2.77307 2.05393 2.07044 2.06254 2.46506 2.30992 2.68237 2.06101 2.06250 2.06116 4.43351 2.05584 2.06719 2.06770 4.82271 4.70862 4.72899 4.71617 2.13273 2.07595 2.07445 2.08531 2.12034 2.07726 2.08228 2.03014 2.17075 2.11234 2.10265 2.06818 2.09148 2.03955 2.15216 2.06186 2.05142 2.16989 2.02925 1.93104 1.89755 1.84005 1.88403 1.87570 1.94519 1.91401 1.96905 1.74969 1.90882 1.96579 1.86663 1.99212 1.81499 1.90177 1.92198 1.95895 1.86458 2.03099 1.94658 1.89388 1.83985 1.87789 1.86707 1.87770 1.91841 2.19636 2.16840 2.05462 1.91641 1.90616 1.92290 1.90274 1.90885 1.90661 2.27281 1.84964 1.94187 1.93796 1.90854 1.90994 1.91460 1.43983 1.44998 1.40822 1.71308 1.69546 1.71732 2.12479 2.03500 2.02621 3.15291 3.15381 -0.01622 -3.13213 3.11387 -0.00204 -0.00657 3.12897 -3.13667 -0.00113 0.02161 -3.11273 3.13816 0.00382 -0.00454 -3.14106 3.12917 -0.00734 3.07641 -0.05752 -0.01843 3.12136 3.11818 -0.02521 0.02364 -3.11145 -3.11603 0.03206 2.30199 -1.88347 0.17251 -0.84147 1.25626 -2.97094 -2.36630 1.80566 -0.24660 0.76883 -1.34239 2.88853 1.34936 -0.57201 -2.77843 -0.79660 -2.71797 1.35880 -2.79724 1.56458 -0.64184 -1.48695 0.53775 2.60698 1.75966 -1.37764 -0.28831 2.85757 -2.31526 0.83062 1.11737 -0.96815 -3.06236 -2.99040 1.20727 -0.88694 -1.06108 3.13659 1.04238 1.50025 -0.59433 -2.57792 -1.32062 0.84646 2.83442 0.71286 2.87994 -1.41529 2.78772 -1.32838 0.65958 0.39962 -1.74179 2.40968 -0.06046 3.07692 3.07044 -0.06628 -3.10822 1.10209 -1.03578 -1.06213 1.09166 -3.13268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000502 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.843883e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 11 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 12 21 22 27 13 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3817 1.3998 1.085 1.3963 1.0835 1.3922 1.3533 1.4002 1.0825 1.4009 1.5178 1.5153 1.539 1.0955 1.0911 1.426 1.5191 1.5135 1.3951 1.5189 1.4675 1.0869 1.0956 1.0915 1.3044 1.2224 1.4194 1.0906 1.0914 1.0907 2.3461 1.0879 1.0939 1.0942 2.5521 2.4917 2.5025 2.4957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 6 6 6 10 10 22 10 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 23 23 23 33 33 33 34 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 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 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 12 21 12 21 21 10 22 27 22 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 34 35 36 34 35 36 35 36 36 122.1967 118.9433 118.8568 119.4794 121.4867 119.0179 119.3058 116.3186 124.3742 121.0283 120.4735 118.4976 119.8328 116.8577 123.3094 118.1358 117.5374 124.3258 116.2676 110.6387 108.7219 105.4266 107.9474 107.4704 111.4499 109.6645 112.8186 100.2502 109.3668 112.6318 106.9497 114.1403 103.9912 108.9636 110.1202 112.2394 106.8331 116.3679 111.5308 108.5108 105.4157 107.5943 106.975 107.5848 109.9168 125.8409 124.2419 117.7197 109.8028 109.2137 110.174 109.0194 109.3694 109.2405 130.2182 105.9769 111.2608 111.0371 109.3516 109.4311 109.6984 82.4982 83.0764 80.6841 98.1521 97.142 98.3966 121.7438 116.5948 116.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 23 32 33 34 -1 180.6503 -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 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 1 5 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 9 12 12 12 21 21 21 9 11 21 10 10 8 12 3 3 3 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 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 10 10 10 10 10 10 12 12 13 13 16 16 16 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 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 11 11 11 12 12 12 13 13 23 23 28 28 28 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 22 27 10 22 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 12 21 6 22 27 6 22 27 6 22 27 13 13 13 8 23 32 32 29 30 31 34 35 -0.9282 -179.4588 178.4122 -0.1184 -0.3753 179.2771 -179.7163 -0.0639 1.2347 -178.3483 179.8018 0.2187 -0.2568 -179.9666 179.2904 -0.4194 176.2647 -3.2947 -1.0572 178.8382 178.6582 -1.4464 1.3533 -178.2734 -178.5349 1.8383 131.8954 -107.9149 9.8841 -48.2132 71.9765 -170.2245 -135.5808 103.4542 -14.1312 44.0481 -76.917 165.4976 77.3127 -32.7736 -159.193 -45.6395 -155.7258 77.8548 -160.2687 89.6451 -36.7743 -85.1962 30.8099 149.3692 100.8199 -78.9302 -16.5192 163.7307 -132.6549 47.595 64.0135 -55.4779 -175.4665 -171.346 69.1627 -50.8259 -60.8034 179.7052 59.7166 85.9585 -34.0514 -147.7036 -75.6646 48.5014 162.4021 40.845 165.0109 -81.0884 159.7258 -76.1082 37.7925 22.8955 -99.7983 138.0639 -3.4635 176.2914 175.9253 -3.7905 -178.0878 63.145 -59.3458 -60.8597 62.5453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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6.63804 6.65850 6.69988 7.54407 7.55263 7.55397 7.56256 7.56688 7.57075 7.58539 7.58898 7.59085 7.60353 7.60791 7.67702 13.96394 23.59546 23.77736 23.84338 23.88661 23.93567 23.96058 23.97953 23.98848 24.00855 24.02471 24.13810 24.18164 24.25854 48.14143 48.20381 48.21844 48.25416 49.99189 50.03680 50.04337 50.08379 290.70000 290.70785 290.71230 290.71629 290.71816 290.72380 290.73786 290.73939 290.74999 290.76129 290.76871 290.838071020 .638301020 .719541020 .737711020 .77863 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 -0.113392 -0.150855 0.187401 -0.146904 -0.181105 -0.106072 -0.102306 -0.181703 -0.348108 0.162764 -0.202031 -0.277719 0.585490 0.151103 0.156305 -0.380448 0.172509 0.214422 0.190082 -0.327674 0.214724 0.206951 -0.496544 0.173790 0.173566 0.169483 0.188730 -0.229170 0.167192 0.153331 0.153992 1.170371 -0.405772 -0.300988 -0.324850 -0.316563 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.4896 4.5560 1.9977 11.6094 -196.1713 -183.0766 -177.7849 -4.7786 -2.6962 -8.2609 -10.4937 2.6010 7.8927 -4.7786 -2.6962 -8.2609 245.2618 -26.4253 -11.0790 61.7033 27.0745 24.2311 32.4478 1.2274 19.7788 26.0886 -8682.8589 -4167.6246 -2163.9591 -120.8540 -65.2118 23.8288 -161.4333 9.6192 -32.2902 -2076.0387 -1604.9675 -951.7209 -107.1706 -62.4696 -7.9162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -11104.8769655 5.59E-9 4.327E-6 -7.7208552,1.945382,5.7754732,-3.9639305,-1.4824077,-6.1315732 C01 [X(C13H14Br4O4Sn1)] -4.1436263 1.6732362 0.9448555 0.000005638 -0.000000559 -0.000000527 0.000001037 -0.000003878 -0.000000483 0.000005057 0.000000799 -0.000000544 -0.000000025 0.000000535 0.000000268 0.000000406 0.000002032 -0.000002454 0.000002932 -0.000005360 -0.000001289 0.000001863 0.000004551 -0.000005371 -0.000014350 -0.000002458 -0.000008018 0.000000556 -0.000002551 -0.000000798 0.000001087 -0.000008035 -0.000000905 0.000001165 0.000001825 -0.000004639 0.000000423 0.000006156 -0.000008146 -0.000017157 -0.000001301 0.000011999 0.000004087 -0.000003541 -0.000001591 0.000005761 -0.000002520 -0.000000621 0.000005008 -0.000002181 -0.000000538 -0.000002363 -0.000000148 -0.000001651 -0.000002737 -0.000000687 -0.000000909 -0.000002875 0.000000369 -0.000000235 -0.000006602 0.000003578 0.000000442 0.000001296 0.000000953 -0.000003182 0.000000807 -0.000002562 -0.000003092 0.000013769 -0.000001139 -0.000001947 -0.000003859 0.000001331 0.000000197 -0.000005971 0.000000090 -0.000000057 -0.000006524 0.000002304 -0.000001180 0.000002159 -0.000002881 -0.000001893 0.000003239 -0.000001507 0.000001623 0.000001928 -0.000001163 0.000001401 -0.000000490 -0.000000673 0.000000557 0.000001116 0.000001047 0.000001905 -0.000000455 0.000006957 0.000011613 0.000004522 0.000003140 0.000009332 0.000001224 0.000002672 0.000002303 -0.000001307 0.000001249 0.000003408 -0.000000364 0.000003558 0.000005021 658.4627 AuxInfo=1/1/N:20,28,1,2,4,11,7,6,5,3,10,13,8,23,16,12,9;33;34;35;36;32/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14-1;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s10;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C5-89 YHASHIM Title Card Required ES64L-G16RevA.03 102 C1[X(C13H14Br4O4Sn)] RM062X GenECP Freq #N 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:20,28,1,2,4,11,7,6,5,3,10,13,8,23,16,12,9;33;34;35;36;32/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14-1;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s10;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 11 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 12 21 22 27 13 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3817 1.3998 1.085 1.3963 1.0835 1.3922 1.3533 1.4002 1.0825 1.4009 1.5178 1.5153 1.539 1.0955 1.0911 1.426 1.5191 1.5135 1.3951 1.5189 1.4675 1.0869 1.0956 1.0915 1.3044 1.2224 1.4194 1.0906 1.0914 1.0907 2.3461 1.0879 1.0939 1.0942 2.5521 2.4917 2.5025 2.4957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 12 6 6 6 10 10 22 10 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 23 23 23 33 33 33 34 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 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 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 12 21 12 21 21 10 22 27 22 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 34 35 36 34 35 36 35 36 36 122.1967 118.9433 118.8568 119.4794 121.4867 119.0179 119.3058 116.3186 124.3742 121.0283 120.4735 118.4976 119.8328 116.8577 123.3094 118.1358 117.5374 124.3258 116.2676 110.6387 108.7219 105.4266 107.9474 107.4704 111.4499 109.6645 112.8186 100.2502 109.3668 112.6318 106.9497 114.1403 103.9912 108.9636 110.1202 112.2394 106.8331 116.3679 111.5308 108.5108 105.4157 107.5943 106.975 107.5848 109.9168 125.8409 124.2419 117.7197 109.8028 109.2137 110.174 109.0194 109.3694 109.2405 130.2182 105.9769 111.2608 111.0371 109.3516 109.4311 109.6984 82.4982 83.0764 80.6841 98.1521 97.142 98.3966 121.7438 116.5948 116.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 23 23 32 32 33 33 34 34 -1 -2 180.6503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.699 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 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 1 5 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 9 12 12 12 21 21 21 9 11 21 10 10 8 12 3 3 3 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 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 10 10 10 10 10 10 12 12 13 13 16 16 16 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 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 11 11 11 12 12 12 13 13 23 23 28 28 28 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 22 27 10 22 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 12 21 6 22 27 6 22 27 6 22 27 13 13 13 8 23 32 32 29 30 31 34 35 36 -0.9282 -179.4588 178.4122 -0.1184 -0.3753 179.2771 -179.7163 -0.0639 1.2347 -178.3483 179.8018 0.2187 -0.2568 -179.9666 179.2904 -0.4194 176.2647 -3.2947 -1.0572 178.8382 178.6582 -1.4464 1.3533 -178.2734 -178.5349 1.8383 131.8954 -107.9149 9.8841 -48.2132 71.9765 -170.2245 -135.5808 103.4542 -14.1312 44.0481 -76.917 165.4976 77.3127 -32.7736 -159.193 -45.6395 -155.7258 77.8548 -160.2687 89.6451 -36.7743 -85.1962 30.8099 149.3692 100.8199 -78.9302 -16.5192 163.7307 -132.6549 47.595 64.0135 -55.4779 -175.4665 -171.346 69.1627 -50.8259 -60.8034 179.7052 59.7166 85.9585 -34.0514 -147.7036 -75.6646 48.5014 162.4021 40.845 165.0109 -81.0884 159.7258 -76.1082 37.7925 22.8955 -99.7983 138.0639 -3.4635 176.2914 175.9253 -3.7905 -178.0878 63.145 -59.3458 -60.8597 62.5453 -179.4915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00252 0.00269 0.00478 0.00551 0.00613 0.01187 0.01500 0.01664 0.01719 0.01822 0.01971 0.02086 0.02164 0.02336 0.02413 0.02593 0.02703 0.02834 0.03112 0.03227 0.03713 0.03879 0.04238 0.04309 0.04363 0.04472 0.04519 0.04704 0.05526 0.05679 0.06455 0.06856 0.07084 0.08104 0.08125 0.08358 0.08526 0.08617 0.08685 0.09051 0.09936 0.10331 0.10507 0.10663 0.11898 0.12257 0.12327 0.12569 0.12669 0.12703 0.12912 0.13462 0.14849 0.15215 0.16562 0.17337 0.17663 0.18361 0.18798 0.18932 0.19137 0.19321 0.19474 0.19821 0.20244 0.22085 0.22180 0.22832 0.24823 0.25217 0.26475 0.27317 0.29784 0.30006 0.30830 0.33140 0.33595 0.33668 0.33728 0.33824 0.34086 0.34652 0.34668 0.34748 0.34889 0.35159 0.35332 0.35364 0.36171 0.36354 0.36598 0.37343 0.37797 0.38216 0.39560 0.42115 0.44694 0.47210 0.47681 0.51128 0.58373 0.83746 Angle between quadratic step and forces= 70.55 degrees. 1 2 0.00019461 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.61105 2.64523 2.05041 2.63854 2.04752 2.63088 2.55739 2.64596 2.04560 2.64738 2.86827 2.86352 2.90824 2.07013 2.06194 2.69478 2.87075 2.86009 2.63631 2.87038 2.77308 2.05392 2.07044 2.06254 2.46505 2.30991 2.68237 2.06100 2.06250 2.06116 4.43358 2.05584 2.06719 2.06770 4.82270 4.70860 4.72901 4.71618 2.13273 2.07595 2.07444 2.08531 2.12034 2.07725 2.08228 2.03014 2.17074 2.11234 2.10266 2.06817 2.09148 2.03955 2.15216 2.06186 2.05141 2.16989 2.02925 1.93101 1.89756 1.84004 1.88404 1.87571 1.94517 1.91401 1.96906 1.74970 1.90881 1.96580 1.86662 1.99212 1.81499 1.90177 1.92196 1.95895 1.86459 2.03100 1.94658 1.89387 1.83985 1.87787 1.86707 1.87771 1.91841 2.19634 2.16843 2.05460 1.91642 1.90614 1.92290 1.90275 1.90886 1.90661 2.27274 1.84965 1.94187 1.93796 1.90855 1.90993 1.91460 1.43987 1.44996 1.40820 1.71308 1.69545 1.71734 2.12483 2.03496 2.02621 3.15294 3.15379 -0.01620 -3.13215 3.11388 -0.00207 -0.00655 3.12898 -3.13664 -0.00112 0.02155 -3.11277 3.13813 0.00382 -0.00448 -3.14101 3.12921 -0.00732 3.07640 -0.05750 -0.01845 3.12131 3.11817 -0.02525 0.02362 -3.11146 -3.11602 0.03208 2.30201 -1.88347 0.17251 -0.84148 1.25623 -2.97098 -2.36633 1.80562 -0.24664 0.76878 -1.34246 2.88848 1.34936 -0.57201 -2.77844 -0.79656 -2.71793 1.35882 -2.79722 1.56460 -0.64183 -1.48695 0.53773 2.60698 1.75964 -1.37759 -0.28831 2.85764 -2.31527 0.83069 1.11725 -0.96827 -3.06247 -2.99055 1.20712 -0.88708 -1.06122 3.13645 1.04225 1.50026 -0.59431 -2.57791 -1.32060 0.84651 2.83445 0.71288 2.87998 -1.41526 2.78774 -1.32834 0.65960 0.39960 -1.74181 2.40967 -0.06045 3.07687 3.07048 -0.06616 -3.10822 1.10209 -1.03578 -1.06220 1.09162 -3.13272 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00007 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00000 0.00001 0.00016 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00008 -0.00017 0.00008 0.00011 0.00002 0.00009 -0.00002 0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00007 0.00006 0.00004 0.00003 -0.00007 -0.00006 -0.00006 -0.00005 0.00007 0.00006 0.00002 0.00005 0.00002 0.00004 0.00002 0.00000 -0.00000 -0.00002 0.00004 0.00008 0.00006 0.00006 0.00010 0.00009 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00005 -0.00007 -0.00002 -0.00010 -0.00012 -0.00007 -0.00008 -0.00009 -0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00000 -0.00007 -0.00002 -0.00008 0.00034 0.00034 0.00031 0.00038 0.00038 0.00035 0.00037 0.00037 0.00035 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00020 -0.00027 -0.00004 -0.00003 -0.00003 0.00030 0.00011 0.00021 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00007 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00000 0.00001 0.00016 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00008 -0.00017 0.00008 0.00011 0.00002 0.00009 -0.00002 0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00007 0.00006 0.00004 0.00003 -0.00007 -0.00006 -0.00006 -0.00005 0.00007 0.00006 0.00002 0.00005 0.00002 0.00004 0.00002 0.00000 -0.00000 -0.00002 0.00004 0.00008 0.00006 0.00006 0.00010 0.00009 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00005 -0.00007 -0.00002 -0.00010 -0.00012 -0.00007 -0.00008 -0.00009 -0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00000 -0.00007 -0.00002 -0.00008 0.00034 0.00034 0.00031 0.00038 0.00038 0.00035 0.00037 0.00037 0.00035 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00020 -0.00027 -0.00004 -0.00003 -0.00003 0.00030 0.00011 0.00021 2.61105 2.64522 2.05041 2.63854 2.04752 2.63088 2.55739 2.64596 2.04560 2.64738 2.86827 2.86352 2.90820 2.07013 2.06194 2.69476 2.87076 2.86010 2.63632 2.87037 2.77305 2.05393 2.07044 2.06254 2.46507 2.30992 2.68237 2.06101 2.06250 2.06116 4.43351 2.05584 2.06719 2.06770 4.82273 4.70861 4.72898 4.71618 2.13274 2.07595 2.07444 2.08531 2.12034 2.07726 2.08228 2.03014 2.17074 2.11235 2.10265 2.06818 2.09147 2.03954 2.15217 2.06186 2.05141 2.16990 2.02925 1.93104 1.89755 1.84005 1.88402 1.87569 1.94520 1.91401 1.96903 1.74969 1.90883 1.96577 1.86663 1.99210 1.81499 1.90177 1.92199 1.95895 1.86458 2.03099 1.94657 1.89387 1.83984 1.87789 1.86708 1.87771 1.91840 2.19637 2.16841 2.05461 1.91640 1.90618 1.92288 1.90274 1.90885 1.90662 2.27290 1.84964 1.94187 1.93796 1.90854 1.90994 1.91460 1.43987 1.44999 1.40819 1.71310 1.69548 1.71726 2.12466 2.03504 2.02632 3.15297 3.15389 -0.01622 -3.13214 3.11388 -0.00204 -0.00658 3.12897 -3.13668 -0.00114 0.02162 -3.11271 3.13817 0.00385 -0.00455 -3.14107 3.12915 -0.00737 3.07647 -0.05744 -0.01843 3.12136 3.11819 -0.02520 0.02364 -3.11146 -3.11602 0.03206 2.30205 -1.88339 0.17258 -0.84142 1.25633 -2.97089 -2.36634 1.80563 -0.24663 0.76879 -1.34242 2.88850 1.34931 -0.57207 -2.77846 -0.79666 -2.71805 1.35876 -2.79729 1.56451 -0.64187 -1.48696 0.53774 2.60696 1.75967 -1.37762 -0.28832 2.85757 -2.31528 0.83061 1.11758 -0.96793 -3.06216 -2.99017 1.20750 -0.88673 -1.06085 3.13682 1.04260 1.50028 -0.59432 -2.57791 -1.32061 0.84647 2.83443 0.71288 2.87996 -1.41527 2.78775 -1.32835 0.65961 0.39960 -1.74180 2.40966 -0.06045 3.07693 3.07028 -0.06643 -3.10826 1.10206 -1.03581 -1.06191 1.09173 -3.13250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001144 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.794488e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 11 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 12 21 22 27 13 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3817 1.3998 1.085 1.3963 1.0835 1.3922 1.3533 1.4002 1.0825 1.4009 1.5178 1.5153 1.539 1.0955 1.0911 1.426 1.5191 1.5135 1.3951 1.5189 1.4675 1.0869 1.0956 1.0915 1.3044 1.2224 1.4194 1.0906 1.0914 1.0907 2.3461 1.0879 1.0939 1.0942 2.5521 2.4917 2.5025 2.4957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 6 6 6 10 10 22 10 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 23 23 23 33 33 33 34 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 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 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 12 21 12 21 21 10 22 27 22 27 27 13 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 34 35 36 34 35 36 35 36 36 122.1967 118.9433 118.8568 119.4794 121.4867 119.0179 119.3058 116.3186 124.3742 121.0283 120.4735 118.4976 119.8328 116.8577 123.3094 118.1358 117.5374 124.3258 116.2676 110.6387 108.7219 105.4266 107.9474 107.4704 111.4499 109.6645 112.8186 100.2502 109.3668 112.6318 106.9497 114.1403 103.9912 108.9636 110.1202 112.2394 106.8331 116.3679 111.5308 108.5108 105.4157 107.5943 106.975 107.5848 109.9168 125.8409 124.2419 117.7197 109.8028 109.2137 110.174 109.0194 109.3694 109.2405 130.2182 105.9769 111.2608 111.0371 109.3516 109.4311 109.6984 82.4982 83.0764 80.6841 98.1521 97.142 98.3966 121.7438 116.5948 116.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 23 32 33 34 -1 180.6503 -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 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 1 5 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 9 12 12 12 21 21 21 9 11 21 10 10 8 12 3 3 3 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 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 10 10 10 10 10 10 12 12 13 13 16 16 16 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 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 11 11 11 12 12 12 13 13 23 23 28 28 28 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 22 27 10 22 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 12 21 6 22 27 6 22 27 6 22 27 13 13 13 8 23 32 32 29 30 31 34 35 -0.9282 -179.4588 178.4122 -0.1184 -0.3753 179.2771 -179.7163 -0.0639 1.2347 -178.3483 179.8018 0.2187 -0.2568 -179.9666 179.2904 -0.4194 176.2647 -3.2947 -1.0572 178.8382 178.6582 -1.4464 1.3533 -178.2734 -178.5349 1.8383 131.8954 -107.9149 9.8841 -48.2132 71.9765 -170.2245 -135.5808 103.4542 -14.1312 44.0481 -76.917 165.4976 77.3127 -32.7736 -159.193 -45.6395 -155.7258 77.8548 -160.2687 89.6451 -36.7743 -85.1962 30.8099 149.3692 100.8199 -78.9302 -16.5192 163.7307 -132.6549 47.595 64.0135 -55.4779 -175.4665 -171.346 69.1627 -50.8259 -60.8034 179.7052 59.7166 85.9585 -34.0514 -147.7036 -75.6646 48.5014 162.4021 40.845 165.0109 -81.0884 159.7258 -76.1082 37.7925 22.8955 -99.7983 138.0639 -3.4635 176.2914 175.9253 -3.7905 -178.0878 63.145 -59.3458 -60.8597 62.5453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.381709 0.000000 2.399464 1.396255 0.000000 2.757797 2.406384 1.392201 0.000000 2.402399 2.797428 2.430709 1.400182 0.000000 1.399793 2.435083 2.814907 2.423791 1.400933 0.000000 3.826446 4.312887 3.787712 2.486875 1.517823 2.569404 0.000000 4.490834 5.224254 4.906569 3.712756 2.596110 3.151584 1.538973 0.000000 4.550413 5.579326 5.581707 4.549152 3.207093 3.199903 2.450925 1.426015 0.000000 3.722185 4.903707 5.211324 4.469413 3.131622 2.578338 3.041521 2.267092 1.395076 0.000000 2.493367 3.789515 4.327614 3.846302 2.579322 1.515307 3.089251 3.070851 2.446767 1.518940 0.000000 3.811703 4.767955 4.958804 4.272021 3.185813 2.860745 3.229385 2.315051 2.256006 1.467450 2.448281 0.000000 4.204763 4.898668 4.713158 3.769977 2.834350 3.117828 2.499936 1.519135 2.261033 2.238666 3.141300 1.304448 0.000000 1.085028 2.130131 3.378565 3.842730 3.384475 2.145398 4.708335 5.182560 4.991286 3.953039 2.653336 4.146994 4.814172 0.000000 2.155679 1.083502 2.142712 3.383670 3.880870 3.420598 5.395866 6.282166 6.591821 5.815656 4.648972 5.642461 5.863582 2.472849 0.000000 3.605173 2.335917 1.353312 2.428408 3.694643 4.166061 4.914901 6.077980 6.868584 6.536555 5.676359 6.175975 5.838559 4.464318 2.535795 0.000000 3.840143 3.393118 2.153732 1.082487 2.139770 3.394760 2.633515 3.910158 4.968236 5.136846 4.714684 4.869685 4.105791 4.925043 4.283834 2.711509 0.000000 4.237920 4.810383 4.368534 3.135768 2.162397 2.970757 1.095465 2.113147 2.539297 3.332649 3.242176 3.924543 3.376201 5.039225 5.874627 5.493715 3.273730 0.000000 4.533169 4.738132 3.908299 2.517529 2.134833 3.432066 1.091130 2.143335 3.343175 4.025214 4.142054 3.965164 2.966562 5.507409 5.792646 4.814145 2.199192 1.763035 0.000000 5.970542 6.602062 6.100219 4.798133 3.895574 4.638066 2.542776 1.513492 2.399083 3.542480 4.524317 3.501279 2.523476 6.693084 7.667365 7.146859 4.694391 2.878344 2.601152 0.000000 4.476306 5.743836 6.192426 5.530386 4.198058 3.492130 4.084200 3.157628 2.028067 1.086889 2.176735 2.063610 3.047855 4.479777 6.574742 7.519723 6.221299 4.270019 5.060061 4.210274 0.000000 3.121695 4.367888 4.857777 4.308113 3.028759 2.171442 3.297220 3.417657 2.573372 2.095789 1.095628 3.344387 3.897487 3.242194 5.215329 6.192765 5.107967 3.072417 4.377969 4.734098 2.559826 0.000000 4.789092 5.210232 4.841378 3.965359 3.423275 3.910505 3.179354 2.444688 3.437126 3.425083 4.218491 2.233860 1.222352 5.465381 6.106833 5.766015 4.110775 4.190288 3.266839 3.000565 4.168821 5.039655 0.000000 6.272403 6.700604 6.014342 4.702071 4.086935 5.037551 2.817641 2.144430 3.338042 4.316507 5.200133 3.976652 2.775630 7.091185 7.745076 6.909751 4.396008 3.357963 2.460557 1.090635 5.065776 5.520171 2.803164 0.000000 6.391217 7.025520 6.487311 5.137052 4.234315 5.021528 2.741499 2.137547 2.717964 4.045204 4.868837 4.324126 3.457816 7.124184 8.107787 7.526415 4.968902 2.664841 2.770540 1.091428 4.681879 4.837444 4.030659 1.776665 0.000000 6.578547 7.322148 6.940523 5.701611 4.718208 5.255398 3.484039 2.149176 2.588355 3.650555 4.894787 3.549188 2.772761 7.189254 8.364427 8.021796 5.675379 3.800747 3.653998 1.090721 4.067270 5.138988 3.226912 1.779950 1.779177 0.000000 2.532843 3.909009 4.742609 4.542072 3.429338 2.130160 4.133321 4.033096 3.328916 2.121484 1.091451 2.841924 3.820194 2.238072 4.574548 6.043091 5.502847 4.326307 5.156677 5.478382 2.355608 1.757817 4.812879 6.144650 5.887957 5.736203 0.000000 4.770978 3.635154 2.373465 2.802507 4.201870 5.032444 5.087677 6.295145 7.298885 7.199249 6.532979 6.761822 6.162558 5.723914 3.950923 1.419447 2.498859 5.683805 4.679315 7.112533 8.242119 7.011305 5.916373 6.690161 7.445303 8.046794 7.056816 0.000000 5.598080 4.346211 3.247842 3.867145 5.262652 6.011229 6.175451 7.369437 8.374382 8.229514 7.522579 7.748563 7.175500 6.473504 4.424439 2.012077 3.578037 6.758654 5.744998 8.166096 9.257586 8.010877 6.857624 7.698406 8.504878 9.091907 7.978330 1.087902 0.000000 5.030421 4.027054 2.711465 2.793685 4.136333 5.110000 4.830039 6.179875 7.177983 7.249059 6.568865 6.985564 6.312621 6.029856 4.471297 2.082681 2.275918 5.258022 4.348035 6.903149 8.317186 6.892570 6.184246 6.506462 7.080622 7.908752 7.207478 1.093909 1.780129 0.000000 4.955545 3.969790 2.681894 2.781809 4.101612 5.042504 4.823622 5.859597 6.987213 6.933548 6.485738 6.319714 5.601053 5.940277 4.410374 2.080173 2.311281 5.571492 4.303233 6.562329 7.975943 7.063488 5.178219 6.027564 6.998131 7.447205 7.048548 1.094179 1.781225 1.789068 0.000000 5.623400 5.831806 5.661153 5.290327 5.089423 5.255917 5.326201 4.720242 5.467453 5.003640 5.637300 3.544947 3.271399 6.088945 6.426534 6.306631 5.528501 6.376568 5.386206 5.286623 5.505241 6.651935 2.346147 4.988391 6.347162 5.307167 5.844778 6.549889 7.261268 7.155594 5.722065 0.000000 7.341348 7.365824 7.354132 7.343924 7.347198 7.334874 7.797869 7.251357 7.888170 7.228680 7.733472 5.786611 5.770013 7.603985 7.647706 7.713897 7.612470 8.854168 7.839017 7.811392 7.560836 8.809007 4.898041 7.469325 8.882408 7.742059 7.682167 8.000551 8.451521 8.820429 7.186725 2.552062 0.000000 3.585169 3.584954 3.716315 3.864769 3.897268 3.753172 4.820302 4.807931 5.405023 4.607782 4.527484 3.464603 3.553168 4.011322 4.014763 4.366001 4.454997 5.802473 5.074719 5.917815 5.270069 5.578910 3.191625 5.794916 6.802618 6.261507 4.558152 5.031274 5.704243 5.757813 4.518875 2.491686 3.811159 0.000000 6.717370 7.364779 7.430551 6.874901 6.195538 6.091962 6.090621 4.924196 5.170246 4.714594 5.825100 3.437933 3.596484 6.950617 8.035777 8.336897 7.212367 6.947544 6.397156 5.264822 4.742850 6.733048 3.217350 5.308854 6.319670 4.791305 5.922988 8.698563 9.520627 9.160715 7.937445 2.502486 3.789922 4.362580 0.000000 7.087431 6.996396 6.329223 5.738147 5.881193 6.576460 5.765243 5.365262 6.522132 6.539987 7.205657 5.227381 4.358252 7.813592 7.655368 6.670255 5.489766 6.816667 5.343016 5.382430 7.217244 8.077415 3.136436 4.623975 6.345766 5.543639 7.691433 6.367251 6.980969 6.862345 5.322488 2.495696 3.821208 4.243202 4.240853 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:20,28,1,2,4,11,7,6,5,3,10,13,8,23,16,12,9;33;34;35;36;32/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14-1;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;s10;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1686025 0.0985487 0.0842261 1 -11104.8769655 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 50. CalDSu exits because no D1Ps are significant. 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= 1.71D+02 5.01D+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= 1.88D+01 6.31D-01. 108 vectors produced by pass 2 Test12= 5.90D-14 1.00D-09 XBig12= 4.58D-01 1.33D-01. 108 vectors produced by pass 3 Test12= 5.90D-14 1.00D-09 XBig12= 2.19D-02 2.20D-02. 108 vectors produced by pass 4 Test12= 5.90D-14 1.00D-09 XBig12= 2.63D-04 3.16D-03. 108 vectors produced by pass 5 Test12= 5.90D-14 1.00D-09 XBig12= 1.37D-06 1.58D-04. 81 vectors produced by pass 6 Test12= 5.90D-14 1.00D-09 XBig12= 5.39D-09 1.26D-05. 19 vectors produced by pass 7 Test12= 5.90D-14 1.00D-09 XBig12= 2.36D-11 5.90D-07. 3 vectors produced by pass 8 Test12= 5.90D-14 1.00D-09 XBig12= 1.09D-13 4.18D-08. 3 vectors produced by pass 9 Test12= 5.90D-14 1.00D-09 XBig12= 8.11D-16 2.86D-09. 3 vectors produced by pass 10 Test12= 5.90D-14 1.00D-09 XBig12= 2.66D-15 4.24D-09. 2 vectors produced by pass 11 Test12= 5.90D-14 1.00D-09 XBig12= 1.42D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 759 with 111 vectors. Isotropic polarizability for W= 0.000000 307.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 -0.113392 -0.150855 0.187401 -0.146904 -0.181106 -0.106071 -0.102306 -0.181703 -0.348108 0.162764 -0.202031 -0.277718 0.585491 0.151103 0.156305 -0.380449 0.172509 0.214422 0.190082 -0.327674 0.214723 0.206950 -0.496546 0.173790 0.173566 0.169483 0.188730 -0.229170 0.167192 0.153331 0.153992 1.170371 -0.405772 -0.300987 -0.324850 -0.316563 -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 0.037710 0.005450 0.187401 0.025604 -0.181106 -0.106071 0.302199 -0.181703 -0.348108 0.377488 0.193650 -0.277718 0.585491 -0.380449 0.189164 -0.496546 0.245345 1.170371 -0.405772 -0.300987 -0.324850 -0.316563 0.00000 273.818 3.939 333.540 9.212 -8.853 314.459 263.618 5.209 330.372 9.709 -8.828 323.111 -2.3408 -0.0047 0.0060 0.0069 5.2663 5.5334 17.4494 21.8167 32.8786 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 17.3340 21.5931 32.8525 36.8027 55.3226 58.4423 73.8725 85.8723 91.2391 94.2454 97.1206 107.6338 111.3938 139.9809 165.4929 186.9932 202.9729 204.8220 217.6389 224.5167 235.3655 263.6597 265.2155 272.1702 287.6494 303.4035 339.0589 358.7787 363.5649 388.5002 422.8431 463.6952 500.7509 523.6242 545.0712 589.9125 626.0062 642.7228 656.9037 707.3714 732.0733 749.5076 761.0873 795.7264 839.3358 881.1842 888.3041 899.7225 925.4511 943.4173 964.7378 986.1908 989.3936 1005.6257 1019.5818 1092.1435 1119.6025 1145.3413 1148.7142 1187.3209 1190.4385 1212.5896 1218.7498 1222.3184 1239.7693 1248.4735 1263.2629 1292.8028 1305.1997 1334.2480 1358.2383 1381.8941 1392.0248 1414.0598 1414.9824 1442.9737 1453.8282 1456.5958 1470.4484 1480.5179 1488.0635 1494.7817 1496.8353 1507.3636 1559.7709 1648.0930 1682.5083 1785.7707 3049.7333 3067.2570 3068.6651 3077.4265 3118.9275 3132.5684 3136.8688 3161.6306 3169.1435 3179.0323 3182.5489 3198.5567 3224.6178 3229.3446 12.3813 8.7043 8.9252 19.3410 14.0553 19.1938 5.4571 10.7009 31.6537 51.6868 19.9148 4.8146 6.6758 4.4810 3.6604 3.3377 26.6988 3.8598 4.8486 21.2584 1.1438 2.1967 46.8752 74.4638 2.0234 2.1620 4.3661 4.6902 3.2600 2.8785 5.1082 3.0671 3.8821 4.1664 3.4362 4.4597 5.6737 5.9684 4.6415 3.7945 6.1409 4.9981 4.8739 6.0824 1.5107 2.8833 1.7972 3.2912 2.4585 2.5773 1.8983 1.4173 3.1784 2.1516 3.5730 3.4567 2.1442 2.1595 2.0826 1.2784 1.7007 2.1104 2.6973 1.5760 2.2104 1.6504 1.4711 3.1988 1.7446 1.9019 4.1949 1.5726 1.6811 1.3153 1.3714 1.4877 1.6627 1.1685 1.9464 1.1372 1.0645 1.3370 1.0496 1.0990 2.7945 7.7583 6.3366 12.2370 1.0344 1.0658 1.0660 1.0350 1.1071 1.0975 1.0995 1.1045 1.1044 1.1016 1.0916 1.0901 1.0950 1.0910 0.0022 0.0024 0.0057 0.0154 0.0253 0.0386 0.0175 0.0465 0.1553 0.2705 0.1107 0.0329 0.0488 0.0517 0.0591 0.0688 0.6481 0.0954 0.1353 0.6314 0.0373 0.0900 1.9426 3.2499 0.0986 0.1173 0.2957 0.3557 0.2539 0.2560 0.5381 0.3885 0.5735 0.6730 0.6015 0.9144 1.3100 1.4526 1.1801 1.1187 1.9391 1.6543 1.6634 2.2691 0.6271 1.3191 0.8356 1.5697 1.2406 1.3515 1.0410 0.8121 1.8332 1.2820 2.1884 2.4292 1.5836 1.6691 1.6192 1.0618 1.4200 1.8283 2.3605 1.3873 2.0017 1.5157 1.3832 3.1500 1.7510 1.9949 4.5596 1.7693 1.9192 1.5495 1.6177 1.8251 2.0705 1.4607 2.4795 1.4686 1.3887 1.7601 1.3855 1.4712 4.0057 12.4160 10.5687 22.9921 5.6682 5.9077 5.9145 5.7754 6.3451 6.3456 6.3741 6.5050 6.5355 6.5595 6.5142 6.5706 6.7082 6.7036 0.0318 0.1953 0.3553 0.1412 0.3968 0.2217 2.2940 2.6024 9.7715 18.9147 24.0964 2.5929 2.3542 0.8650 0.3925 3.5550 1.4179 3.4759 13.3313 95.5253 3.1235 10.1846 73.9272 76.0949 6.5023 0.4127 6.2513 14.4577 23.8233 3.1107 0.6313 4.3245 25.9636 23.9867 10.3715 5.1361 20.3936 89.5061 4.5872 4.7754 33.5338 15.7465 4.3836 22.0875 44.5977 1.0398 24.4893 19.2195 14.9854 11.1126 71.8366 2.4834 29.5555 9.1608 141.0296 61.4794 90.6284 24.7828 46.6952 1.4677 32.8224 19.6283 28.3083 9.9176 52.7540 80.1619 15.6670 123.5847 89.5273 214.2018 157.6826 29.2745 22.4486 18.4115 15.1663 29.9206 133.8987 16.7668 14.4166 51.5947 2.9723 11.8596 14.0733 57.7813 194.6963 21.9318 137.1529 898.3679 45.5171 9.7063 8.8647 8.1882 37.7134 4.3624 3.1490 7.4209 6.8525 23.0690 16.4161 7.3506 1.7454 1.2413 0.01 0.12 -0.10 0.00 0.09 -0.17 -0.01 0.02 -0.18 -0.02 -0.03 -0.12 -0.01 -0.00 -0.05 0.00 0.07 -0.04 -0.02 -0.06 0.01 -0.01 -0.05 0.08 0.00 0.00 0.12 0.01 0.06 0.09 0.01 0.10 0.03 0.00 0.04 0.07 -0.00 -0.01 0.06 0.02 0.17 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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 -11104.8769655 3.247E-9 4.325E-6 0.2585943 0.2830706 -7.7208646,1.9453784,5.7754863,-3.9639395,-1.4823956,-6.1315843 C01 [X(C13H14Br4O4Sn1)] -4.1436267 1.6732389 0.9448508 -0.191169 -0.0023279 0.0193009 -0.0296999 0.1557727 0.1548431 0.0753823 -0.0055137 0.1704193 -0.3004808 0.0103382 -0.0229605 0.037219 -0.2833119 0.0551617 0.0623801 0.4258491 -0.1472738 0.1623196 0.0255826 -0.003201 0.0689058 1.9761432 -0.8015542 -0.0934873 -0.5046259 0.2843372 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