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 FTS #p opt=(calcfc,ts,noeigen,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_TS1.log chk=SnBr4_TS1.chk #p opt=(calcfc,ts,noeigen,maxstep=10,notrust) freq genecp scrf=(smd,so 1/5=1,8=10,9=1,10=4,11=1,18=20,26=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=2,72=9,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=10,9=1,10=4,11=1,18=20,26=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 1/5=1,8=10,9=1,11=1,18=20,26=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 1.3663 1.4207 1.0843 1.408 1.0823 1.4028 1.3281 1.3836 1.0822 1.4203 1.5123 1.4145 1.5382 1.0947 1.0936 1.4177 1.5266 1.5213 1.4075 1.4821 1.093 1.0986 1.0877 1.2799 2.3395 1.2486 1.4295 1.0892 1.0907 1.0908 2.2554 1.0868 1.0921 1.092 2.5909 2.6378 2.6245 2.5794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 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 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 35 36 36 121.5303 119.8114 118.6268 118.9641 122.1107 118.9095 120.3806 115.7568 123.848 121.0287 120.2311 118.7131 118.8304 116.1994 124.8042 119.0701 115.9111 124.984 118.2082 108.9271 107.93 105.2785 108.9994 106.98 109.2668 108.2891 110.2453 113.1134 106.2399 109.6751 119.2462 116.417 110.7144 107.5963 108.7597 105.2493 107.6387 128.5076 115.2941 112.2272 90.7781 121.1867 121.1964 117.4794 119.1455 110.8256 108.295 109.8776 109.4841 109.2609 109.0693 95.5715 105.4914 110.6486 110.5836 109.8129 109.7683 110.4233 56.0852 95.4912 82.2665 83.8322 155.7121 151.564 82.6376 84.4785 99.6334 93.4936 93.9814 108.7753 164.7773 94.9273 95.1911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 -3.0577 178.4034 179.0097 0.4708 5.3477 -176.6883 -176.6959 1.2681 -0.6325 -179.2953 177.9537 -0.709 2.0147 -176.0651 -179.4354 2.4847 178.5329 -0.078 0.3023 -175.2403 178.4107 2.8681 -3.8671 178.3682 171.2611 -6.5035 167.7694 -72.2278 43.5857 -7.4742 112.5286 -131.658 147.3227 -8.276 -34.8495 169.5519 65.3636 -58.2435 -178.2335 -56.5126 179.8803 59.8904 -170.9837 65.4092 -54.5808 -86.6864 34.0197 154.3914 88.1774 -87.4521 -33.0824 151.2882 -151.4764 32.8941 58.0463 -62.0608 178.8978 176.324 56.2168 -62.8246 -61.1034 178.7895 59.7481 27.6729 -97.201 145.4255 40.4836 -163.3137 166.3457 -37.4516 -78.5489 77.6538 -172.9536 2.8326 -1.676 177.4171 84.6243 -89.1562 -0.2005 172.8339 -2.952 179.5515 60.8452 -61.8291 1.726 -0.1701 -83.8792 87.9949 -177.6584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. saddle point Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.13740 0.00014 0.00303 0.00372 0.00584 0.00706 0.01009 0.01243 0.01421 0.01549 0.01650 0.01885 0.01941 0.02005 0.02131 0.02171 0.02314 0.02437 0.02538 0.02631 0.02816 0.03138 0.03574 0.04123 0.04276 0.04377 0.04470 0.04661 0.04828 0.05380 0.05437 0.05955 0.06018 0.06404 0.06756 0.07774 0.08350 0.08429 0.08498 0.08581 0.08778 0.09639 0.09858 0.10498 0.10685 0.10778 0.11047 0.11173 0.11929 0.12267 0.12584 0.12864 0.13398 0.13428 0.14237 0.14667 0.15791 0.16873 0.18009 0.18551 0.19097 0.19217 0.19344 0.19587 0.20374 0.21151 0.22519 0.24344 0.25320 0.27693 0.27881 0.29269 0.30099 0.30876 0.32647 0.33220 0.33617 0.33861 0.33978 0.34218 0.34549 0.34797 0.35006 0.35088 0.35526 0.35631 0.35870 0.36340 0.36537 0.36714 0.37082 0.37924 0.39440 0.40347 0.43984 0.44449 0.46051 0.47682 0.53791 0.57355 0.60109 0.63645 3.084336953e-11 -2.73132183e-08 Linear search 1 2 3 0.00163315 0.00000235 0.00000000 0.00000121 0.00000027 0.00000027 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 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 2.58072 2.68706 2.04895 2.66169 2.04532 2.65204 2.50804 2.61362 2.04527 2.68662 2.85690 2.66637 2.90599 2.06892 2.06626 2.68055 2.88701 2.87540 2.65840 2.79841 2.06523 2.07716 2.05504 2.41465 4.44527 2.35864 2.70200 2.05805 2.06132 2.06145 4.29428 2.05362 2.06360 2.06354 4.81157 4.90458 4.88003 4.79077 2.12160 2.09106 2.06992 2.07591 2.13208 2.07495 2.10157 2.01993 2.16145 2.11235 2.09815 2.07225 2.07391 2.02978 2.17685 2.07733 2.02238 2.18290 2.06246 1.90096 1.88215 1.84030 1.90129 1.86812 1.90653 1.89429 1.92220 1.97641 1.85053 1.91359 2.08332 2.03762 1.93208 1.87811 1.89533 1.83512 1.87712 2.25191 2.01259 1.95764 1.58497 2.11368 2.10827 2.05902 2.08053 1.93328 1.89246 1.91665 1.91174 1.90591 1.90352 1.66429 1.84091 1.93073 1.93013 1.91705 1.91598 1.92728 0.97373 1.67358 1.43130 1.45200 2.71635 2.64711 1.43641 1.46272 1.74270 1.63722 1.64769 1.89296 2.85759 1.66095 1.66716 -0.05373 3.11206 3.12572 0.00833 0.09601 -3.08020 -3.08300 0.02398 -0.01471 -3.13362 3.10349 -0.01542 0.04058 -3.06901 -3.12562 0.04798 3.12108 0.00305 0.00231 -3.06487 3.11237 0.04518 -0.06844 3.11121 2.99197 -0.11156 2.90157 -1.28398 0.73754 -0.16070 1.93693 -2.32473 2.59762 -0.14265 -0.58095 2.96196 1.16312 -0.99937 -3.09435 -0.96563 -3.12812 1.06008 -2.96557 1.15512 -0.93986 -1.50012 0.61314 2.71212 1.56933 -1.49934 -0.55083 2.66368 -2.61353 0.60099 1.02361 -1.07464 3.13021 3.08417 0.98592 -1.09242 -1.05966 3.12528 1.04694 0.46982 -1.71010 2.52639 0.69315 -2.83965 2.89153 -0.64127 -1.38668 1.36370 -3.02665 0.04402 -0.02581 3.10050 1.47678 -1.54638 -0.00425 3.02513 -0.04576 3.13072 1.05876 -1.08208 0.02654 -0.00549 -1.46643 1.52689 -3.10602 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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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-0.00088 -0.00122 0.00249 0.00265 0.00254 0.00296 0.00312 0.00301 -0.00042 -0.00064 -0.00009 -0.00031 -0.00228 -0.00241 -0.00226 -0.00233 -0.00247 -0.00232 -0.00240 -0.00253 -0.00239 -0.00227 -0.00271 -0.00228 -0.00053 0.00001 -0.00015 0.00039 -0.00064 -0.00010 -0.00076 -0.00075 -0.00074 -0.00103 -0.00101 -0.00100 -0.00033 -0.00032 -0.00031 0.00356 0.00334 0.00328 -0.00183 -0.00162 -0.00150 -0.00128 -0.00143 -0.00122 0.00094 0.00040 -0.00024 -0.00041 -0.00023 -0.00045 -0.00035 -0.00093 -0.00042 -0.00003 -0.00003 -0.00003 0.00024 -0.00013 0.00021 0.00011 0.00019 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00006 0.00008 -0.00002 -0.00008 -0.00002 0.00004 0.00009 0.00007 -0.00002 -0.00012 -0.00008 0.00002 -0.00002 0.00001 -0.00007 0.00029 0.00006 0.00000 0.00001 -0.00000 0.00000 -0.00024 0.00000 -0.00000 -0.00000 -0.00002 0.00009 -0.00001 -0.00004 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00004 -0.00023 0.00024 -0.00003 -0.00010 0.00014 -0.00007 -0.00003 -0.00009 0.00017 0.00006 -0.00004 -0.00032 -0.00042 0.00010 0.00049 0.00012 0.00005 -0.00019 -0.00038 0.00036 -0.00018 0.00016 0.00008 -0.00003 -0.00029 0.00016 0.00018 -0.00009 0.00024 -0.00026 -0.00002 0.00000 0.00004 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00011 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00011 0.00004 -0.00001 -0.00005 0.00009 0.00003 0.00017 -0.00003 -0.00017 -0.00002 -0.00007 0.00011 0.00001 0.00005 0.00005 -0.00004 0.00015 0.00007 0.00023 0.00054 0.00013 0.00044 -0.00016 -0.00009 -0.00008 -0.00001 -0.00001 0.00013 -0.00008 0.00006 -0.00006 0.00001 0.00029 0.00072 0.00015 0.00057 -0.00039 -0.00073 -0.00088 -0.00122 0.00249 0.00265 0.00254 0.00296 0.00312 0.00301 -0.00042 -0.00064 -0.00009 -0.00031 -0.00228 -0.00241 -0.00226 -0.00233 -0.00247 -0.00232 -0.00240 -0.00253 -0.00239 -0.00227 -0.00271 -0.00228 -0.00053 0.00001 -0.00015 0.00039 -0.00064 -0.00010 -0.00076 -0.00075 -0.00074 -0.00103 -0.00101 -0.00100 -0.00033 -0.00032 -0.00031 0.00356 0.00334 0.00328 -0.00183 -0.00162 -0.00150 -0.00128 -0.00143 -0.00121 0.00094 0.00040 -0.00024 -0.00041 -0.00023 -0.00045 -0.00035 -0.00093 -0.00042 -0.00003 -0.00003 -0.00003 0.00024 -0.00013 0.00021 0.00011 0.00019 2.58071 2.68708 2.04895 2.66169 2.04532 2.65203 2.50804 2.61362 2.04527 2.68668 2.85698 2.66636 2.90591 2.06891 2.06630 2.68064 2.88708 2.87538 2.65828 2.79833 2.06525 2.07713 2.05505 2.41457 4.44557 2.35871 2.70200 2.05806 2.06132 2.06145 4.29403 2.05362 2.06360 2.06354 4.81154 4.90467 4.88001 4.79073 2.12163 2.09104 2.06990 2.07590 2.13208 2.07496 2.10155 2.01993 2.16146 2.11240 2.09813 2.07222 2.07387 2.02955 2.17708 2.07730 2.02228 2.18304 2.06239 1.90093 1.88206 1.84048 1.90134 1.86808 1.90621 1.89387 1.92230 1.97690 1.85065 1.91364 2.08313 2.03724 1.93245 1.87793 1.89549 1.83520 1.87708 2.25162 2.01275 1.95782 1.58488 2.11392 2.10801 2.05900 2.08054 1.93333 1.89242 1.91669 1.91173 1.90590 1.90351 1.66440 1.84091 1.93073 1.93012 1.91704 1.91598 1.92728 0.97371 1.67369 1.43134 1.45199 2.71631 2.64719 1.43644 1.46289 1.74268 1.63705 1.64767 1.89289 2.85770 1.66096 1.66721 -0.05368 3.11202 3.12587 0.00840 0.09624 -3.07966 -3.08287 0.02442 -0.01487 -3.13371 3.10341 -0.01543 0.04057 -3.06888 -3.12570 0.04804 3.12103 0.00306 0.00260 -3.06416 3.11251 0.04576 -0.06884 3.11048 2.99109 -0.11278 2.90405 -1.28134 0.74008 -0.15775 1.94005 -2.32172 2.59720 -0.14329 -0.58105 2.96165 1.16084 -1.00178 -3.09661 -0.96797 -3.13059 1.05776 -2.96797 1.15259 -0.94224 -1.50239 0.61044 2.70983 1.56880 -1.49933 -0.55098 2.66408 -2.61417 0.60089 1.02284 -1.07539 3.12947 3.08314 0.98491 -1.09342 -1.05999 3.12496 1.04664 0.47338 -1.70677 2.52967 0.69132 -2.84126 2.89003 -0.64256 -1.38811 1.36249 -3.02571 0.04442 -0.02605 3.10009 1.47655 -1.54683 -0.00460 3.02420 -0.04618 3.13069 1.05873 -1.08212 0.02678 -0.00562 -1.46622 1.52700 -3.10583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.007214 0.001634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.364263e-08 Optimization completed on the basis of negligible forces. -- 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 1.3657 1.4219 1.0843 1.4085 1.0823 1.4034 1.3272 1.3831 1.0823 1.4217 1.5118 1.411 1.5378 1.0948 1.0934 1.4185 1.5277 1.5216 1.4068 1.4809 1.0929 1.0992 1.0875 1.2778 2.3523 1.2481 1.4298 1.0891 1.0908 1.0909 2.2724 1.0867 1.092 1.092 2.5462 2.5954 2.5824 2.5352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 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 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 35 36 36 121.5588 119.8088 118.5978 118.9408 122.159 118.886 120.411 115.7335 123.8417 121.0288 120.215 118.7315 118.8265 116.2977 124.7241 119.0222 115.8739 125.0709 118.17 108.9169 107.8391 105.4416 108.9357 107.0356 109.2362 108.5348 110.1342 113.2398 106.0276 109.6409 119.3656 116.7471 110.7003 107.6078 108.5943 105.1447 107.551 129.0249 115.3128 112.1645 90.812 121.1048 120.7949 117.9733 119.2057 110.769 108.43 109.8162 109.5349 109.2008 109.0638 95.3569 105.4765 110.6225 110.588 109.8387 109.7775 110.4248 55.7906 95.889 82.0076 83.1937 155.6355 151.6679 82.3001 83.8079 99.8495 93.8057 94.4059 108.4587 163.7277 95.1656 95.5213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -3.0785 178.3078 179.0908 0.4771 5.501 -176.4824 -176.6428 1.3738 -0.8427 -179.543 177.8169 -0.8834 2.3249 -175.8415 -179.0848 2.7488 178.825 0.1746 0.1325 -175.6043 178.3256 2.5888 -3.9216 178.259 171.4275 -6.3919 166.2476 -73.5669 42.258 -9.2077 110.9779 -133.1972 148.8329 -8.1731 -33.2862 169.7077 66.6418 -57.2597 -177.2931 -55.3268 -179.2283 60.7383 -169.9148 66.1837 -53.8497 -85.9506 35.1306 155.3928 89.9158 -85.9059 -31.5605 152.6179 -149.7441 34.4343 58.6483 -61.5725 179.3476 176.7097 56.489 -62.5909 -60.714 179.0652 59.9853 26.9188 -97.9818 144.7513 39.7148 -162.6997 165.6723 -36.7422 -79.451 78.1345 -173.4141 2.522 -1.479 177.6455 84.6132 -88.6009 -0.2435 173.3274 -2.622 179.3771 60.6623 -61.9989 1.5206 -0.3146 -84.0205 87.4843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (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. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.366265 0.000000 2.390026 1.407984 0.000000 2.779135 2.438861 1.402795 0.000000 2.448734 2.828509 2.425475 1.383552 0.000000 1.420656 2.432083 2.791869 2.413846 1.420302 0.000000 3.869792 4.334289 3.772855 2.459472 1.512349 2.599326 0.000000 4.462728 5.278891 5.026439 3.846026 2.617754 3.060376 1.538244 0.000000 4.478948 5.466678 5.433225 4.401378 3.079510 3.102553 2.411459 1.417674 0.000000 3.771375 4.964527 5.291562 4.570637 3.227519 2.609236 3.199649 2.437316 1.407481 0.000000 2.403191 3.676105 4.202155 3.744546 2.514326 1.414507 3.098616 2.828187 2.456391 1.482120 0.000000 3.680627 4.783212 5.094403 4.427945 3.221817 2.702884 3.220352 2.447949 2.836657 2.518939 2.028544 0.000000 4.316016 5.230971 5.199219 4.237250 3.050993 3.108479 2.484078 1.526625 2.457550 2.817105 2.728304 1.279932 0.000000 1.084263 2.124910 3.378366 3.863087 3.424011 2.160989 4.746882 5.091194 4.936443 3.960525 2.578360 3.893252 4.779760 0.000000 2.147152 1.082349 2.151119 3.409854 3.910246 3.425329 5.414047 6.341130 6.488456 5.879995 4.549037 5.659918 6.211142 2.480760 0.000000 3.567125 2.317632 1.328093 2.409785 3.659584 4.118050 4.867708 6.224330 6.690981 6.605158 5.525500 6.358652 6.412408 4.440134 2.520677 0.000000 3.860203 3.419103 2.160522 1.082246 2.127015 3.392632 2.603944 4.122210 4.840966 5.273990 4.632151 5.098548 4.661641 4.943808 4.300267 2.693034 0.000000 4.472038 4.837434 4.155342 2.823204 2.135333 3.245007 1.094720 2.109996 2.571259 3.535828 3.719020 4.153594 3.405050 5.366622 5.901102 5.142020 2.758224 0.000000 4.451304 4.713451 3.950141 2.608325 2.121671 3.336126 1.093600 2.158120 3.342593 4.180960 3.960299 3.658859 2.748752 5.379495 5.755276 4.873981 2.418838 1.758869 0.000000 5.958610 6.687791 6.261616 4.958520 3.916828 4.560320 2.509967 1.521258 2.351656 3.644314 4.306654 3.647689 2.491714 6.611735 7.761461 7.357185 4.953423 2.679048 2.693586 0.000000 4.487321 5.770629 6.216737 5.541368 4.181245 3.448220 4.071011 3.012644 2.064929 1.093000 2.105537 2.556566 3.032993 4.475256 6.625717 7.542359 6.254528 4.480665 4.957049 4.014404 0.000000 3.960257 5.092604 5.468551 4.858146 3.639742 2.985749 3.768336 3.267347 2.030475 1.098604 2.064012 3.564232 3.873888 4.088064 5.942804 6.734552 5.579756 3.846658 4.834121 4.381578 1.768977 0.000000 5.210524 5.979112 5.826927 4.852494 3.884512 4.126569 3.192166 2.421606 3.568710 4.050795 3.905802 2.161482 1.248582 5.696703 6.920733 6.925382 5.104644 4.126551 3.023181 2.799195 4.156509 5.113770 0.000000 6.321590 6.908654 6.344415 5.016208 4.174401 4.993859 2.742533 2.163017 3.311687 4.524580 4.943084 4.020556 2.748967 7.047115 7.969349 7.335595 4.848077 3.029886 2.469385 1.089164 4.905039 5.321479 2.601573 0.000000 6.335496 6.987542 6.462650 5.118707 4.175361 4.934367 2.737735 2.132006 2.542735 3.947914 4.761334 4.498564 3.430497 7.040108 8.068871 7.501478 5.008899 2.447156 3.027617 1.090667 4.442704 4.447727 3.857144 1.779966 0.000000 6.553208 7.422451 7.139435 5.895024 4.749100 5.158398 3.460237 2.152302 2.620536 3.775193 4.624119 3.757643 2.724389 7.073994 8.477990 8.290355 5.979245 3.677390 3.698692 1.090771 3.847934 4.555515 2.944608 1.777597 1.776708 0.000000 2.522493 3.888515 4.718543 4.531119 3.439056 2.120972 4.160902 3.820808 3.373887 2.144595 1.087658 2.422664 3.450841 2.219580 4.568315 5.997689 5.499847 4.801903 4.966181 5.260547 2.338954 2.538536 4.536337 5.893427 5.767520 5.449892 0.000000 4.766949 3.644385 2.378358 2.806891 4.190240 5.017786 5.058970 6.544214 7.159073 7.335096 6.422307 7.077594 6.884679 5.727902 3.949138 1.429507 2.497369 5.178865 4.845861 7.445381 8.317849 7.496102 7.260957 7.282883 7.489427 8.461561 7.049073 0.000000 5.569942 4.328954 3.236124 3.865551 5.244553 5.982105 6.145652 7.627900 8.227967 8.356597 7.395195 8.076607 7.929562 6.452765 4.390893 2.013559 3.578110 6.247738 5.910683 8.524534 9.335066 8.479760 8.274012 8.335774 8.558122 9.543422 7.954354 1.086761 0.000000 5.002680 4.017623 2.700641 2.788837 4.102660 5.058781 4.814429 6.340348 6.856160 7.142602 6.414159 7.210275 6.918424 6.005569 4.455071 2.082577 2.305018 4.705813 4.690850 7.149345 8.180620 7.204636 7.380964 7.053625 7.039876 8.195825 7.136095 1.092071 1.782754 0.000000 4.990836 4.006155 2.706243 2.802343 4.121032 5.079112 4.792581 6.247092 7.056885 7.346583 6.445530 6.784591 6.479809 5.983013 4.427380 2.081740 2.291804 5.031805 4.360604 7.038973 8.280890 7.657448 6.683461 6.733918 7.170408 8.053119 7.120689 1.092018 1.782223 1.793716 0.000000 5.154027 5.990193 6.251073 5.726974 4.870187 4.555909 4.821227 4.202538 4.992021 4.843212 4.227806 2.339496 2.681938 5.292177 6.695428 7.312024 6.243264 5.876035 4.755031 4.945781 4.688723 5.894051 2.255441 4.856730 5.986717 4.932584 4.340751 7.942765 8.842620 8.317416 7.404695 0.000000 5.243322 6.139917 6.902917 6.862138 6.096773 5.236958 6.569399 6.060555 6.423880 5.707550 4.788766 3.653218 4.654969 4.874109 6.504728 7.906657 7.643642 7.600187 6.736489 7.110701 5.386488 6.545724 4.698599 7.231210 8.067402 7.056081 4.291596 8.877543 9.642460 9.393231 8.541629 2.590887 0.000000 3.962775 4.231231 4.245579 3.994276 3.750322 3.767164 4.202239 4.492145 5.475740 5.391008 4.304820 3.281841 3.442512 4.427201 4.848859 5.048558 4.451141 5.263314 3.890039 5.483456 5.742344 6.255672 3.243506 5.216009 6.320237 5.973106 4.599465 5.623271 6.417327 6.194171 5.035818 2.637822 3.808376 0.000000 6.859381 7.961013 8.298381 7.598891 6.445465 6.017883 6.035119 4.812626 5.179288 5.054802 5.120980 3.322919 3.557133 6.830699 8.728373 9.493931 8.107276 6.887158 6.189781 5.122548 4.401040 6.072351 3.291778 5.295041 6.133306 4.549718 5.132893 10.124945 11.102319 10.319674 9.648469 2.624483 3.813772 5.215941 0.000000 7.397399 7.971271 8.002274 7.453662 6.862774 6.862023 6.599466 6.098110 7.146744 7.268834 6.731476 4.809046 4.713024 7.625914 8.601673 8.832891 7.704799 7.620962 6.154551 6.372914 7.110764 8.348022 3.699621 5.892206 7.440139 6.312828 6.908738 9.208982 10.008214 9.692904 8.437039 2.579360 4.203287 3.844475 3.842653 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1806757 0.0911742 0.0813900 -485.31286 -485.31190 -485.30047 -485.29991 -63.30532 -63.30435 -63.29298 -63.29233 -57.13226 -57.13128 -57.13043 -57.13030 -57.12948 -57.12934 -57.11985 -57.11918 -57.11809 -57.11807 -57.11747 -57.11744 -19.68334 -19.67895 -19.67199 -19.65459 -10.71489 -10.65271 -10.64310 -10.64259 -10.61775 -10.59705 -10.59219 -10.57765 -10.57691 -10.56694 -10.56060 -10.55675 -10.53718 -8.99197 -8.99098 -8.97960 -8.97888 -6.81825 -6.81718 -6.81064 -6.81019 -6.80973 -6.80921 -6.80555 -6.80473 -6.79833 -6.79821 -6.79768 -6.79752 -2.84964 -2.84858 -2.84734 -2.84693 -2.84635 -2.84588 -2.84029 -2.84029 -2.83938 -2.83937 -2.83697 -2.83616 -2.83471 -2.83460 -2.83396 -2.83382 -2.82830 -2.82829 -2.82766 -2.82766 -1.27784 -1.22462 -1.19941 -1.15861 -1.00286 -0.94869 -0.92354 -0.88821 -0.85464 -0.84766 -0.82907 -0.82162 -0.81600 -0.81280 -0.80410 -0.76633 -0.74418 -0.71391 -0.68204 -0.65383 -0.64210 -0.62144 -0.61649 -0.59982 -0.58807 -0.57483 -0.56679 -0.56350 -0.55495 -0.54229 -0.52988 -0.52592 -0.50846 -0.50383 -0.49570 -0.48304 -0.47845 -0.46723 -0.46144 -0.45300 -0.44564 -0.43834 -0.43091 -0.42486 -0.41147 -0.40917 -0.40525 -0.40173 -0.38875 -0.36467 -0.35409 -0.34927 -0.34481 -0.34026 -0.33855 -0.33463 -0.32871 -0.32667 -0.32114 -0.31810 -0.30467 -0.09407 -0.07535 -0.00173 0.00916 0.04067 0.05351 0.06183 0.06443 0.07525 0.08409 0.09255 0.10810 0.11798 0.12031 0.13076 0.13759 0.14274 0.14945 0.15361 0.15804 0.16242 0.17111 0.17770 0.18763 0.20043 0.20473 0.21995 0.23684 0.24729 0.26064 0.26539 0.27515 0.28013 0.29098 0.29730 0.29814 0.30502 0.31468 0.31685 0.31866 0.32858 0.33330 0.33729 0.34504 0.34887 0.35279 0.35548 0.36009 0.36448 0.37064 0.38074 0.38566 0.39365 0.40208 0.40749 0.41270 0.41429 0.42674 0.43169 0.43510 0.43896 0.45081 0.45965 0.46308 0.46696 0.47474 0.47957 0.48791 0.49802 0.49951 0.50378 0.51226 0.51990 0.52745 0.52965 0.53659 0.54607 0.55295 0.56143 0.56804 0.57830 0.58003 0.59200 0.59918 0.60684 0.61202 0.61556 0.62383 0.62718 0.63082 0.63729 0.64233 0.64395 0.64644 0.65089 0.65306 0.65975 0.66492 0.66710 0.67263 0.67649 0.68221 0.68415 0.68699 0.69354 0.69588 0.69702 0.69861 0.69947 0.70247 0.70479 0.70810 0.71268 0.71800 0.71991 0.73528 0.74420 0.74903 0.75447 0.76661 0.76820 0.77566 0.79403 0.80664 0.81346 0.81998 0.82746 0.83517 0.84444 0.85898 0.86674 0.87551 0.89358 0.90024 0.91823 0.92975 0.94001 0.94903 0.95067 0.96649 0.97295 0.99408 1.01030 1.02779 1.03697 1.04477 1.05302 1.07042 1.07099 1.09202 1.09536 1.12587 1.13961 1.14541 1.15392 1.15902 1.18123 1.19034 1.19809 1.21565 1.22683 1.24893 1.25786 1.27802 1.28293 1.32024 1.33492 1.36064 1.36954 1.38399 1.38644 1.41157 1.41507 1.44119 1.44611 1.46117 1.47260 1.48817 1.49112 1.49426 1.50662 1.51948 1.52424 1.53169 1.54132 1.55260 1.56793 1.57742 1.58052 1.59261 1.60264 1.60894 1.61801 1.62138 1.63050 1.64654 1.64877 1.65530 1.65892 1.68126 1.68607 1.70393 1.70944 1.71392 1.72103 1.73680 1.75113 1.75518 1.77480 1.78102 1.79171 1.81012 1.82523 1.83401 1.85545 1.85992 1.87476 1.88295 1.89664 1.91785 1.92402 1.93618 1.93974 1.94579 1.94884 1.95176 1.95921 1.96126 1.96437 1.96812 1.97953 1.98288 1.98991 1.99945 2.00141 2.01383 2.01764 2.02923 2.03613 2.04199 2.05547 2.05992 2.06743 2.07616 2.08862 2.10617 2.11761 2.12065 2.14323 2.16071 2.17641 2.18505 2.20596 2.22394 2.23882 2.30227 2.31174 2.33293 2.34464 2.35796 2.37805 2.39838 2.41885 2.42726 2.44380 2.46451 2.47135 2.48664 2.50036 2.50413 2.51730 2.54015 2.55142 2.56451 2.58064 2.58829 2.59241 2.60289 2.61117 2.62669 2.63324 2.64137 2.64981 2.67276 2.67365 2.70783 2.71315 2.72726 2.73952 2.75181 2.77060 2.79394 2.81901 2.83942 2.85428 2.88058 2.88439 2.90304 2.91378 2.93120 2.95201 2.95359 2.96877 2.99270 2.99885 3.04578 3.05455 3.06584 3.08901 3.09196 3.11261 3.12127 3.15239 3.16563 3.19378 3.22514 3.23668 3.27459 3.28709 3.30219 3.32159 3.33854 3.34766 3.38615 3.42632 3.42900 3.44382 3.46504 3.48756 3.56133 3.59919 3.65051 3.66342 3.70358 3.72818 3.80930 3.82445 3.84026 3.84622 3.84919 3.87701 4.01578 4.02921 4.05139 4.08585 4.10650 4.15069 4.15924 4.19740 4.21716 4.28435 4.29308 4.29853 4.29916 4.30022 4.30229 4.30374 4.30682 4.31065 4.31516 4.31961 4.32526 4.33345 4.34009 4.36251 4.36929 4.37058 4.38609 4.39947 4.41143 4.41630 4.42298 4.48076 4.83695 4.98540 5.00078 5.08346 5.12498 5.17325 5.29806 5.37281 5.37683 5.50634 5.82098 5.85082 5.86325 6.53585 6.66482 6.70333 6.81083 7.56799 7.57301 7.57717 7.57839 7.58513 7.59230 7.60210 7.61023 7.62209 7.62641 7.63306 7.66244 14.31170 23.55956 23.79200 23.81625 23.90052 23.92702 23.94767 23.94890 23.97479 24.01584 24.02807 24.08339 24.17513 24.24605 48.12730 48.22731 48.25107 48.35249 49.97306 50.01461 50.04939 50.10082 290.72605 290.72783 290.73061 290.73518 290.73999 290.74455 290.75700 290.76542 290.77972 290.78677 290.79273 290.817681020 .613981020 .740471020 .772561020 .89760 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 -0.031156 -0.139214 0.234358 -0.141044 -0.033799 -0.006090 -0.175611 -0.127440 -0.376987 0.056911 -0.141934 -0.538265 0.582839 0.174169 0.173455 -0.350163 0.187376 0.220192 0.210401 -0.307051 0.195386 0.208732 -0.490195 0.171884 0.167423 0.171419 0.229435 -0.231866 0.179203 0.169258 0.171998 1.269371 -0.387945 -0.458009 -0.452854 -0.384191 -0.00000 19.2772 6.3715 1.0266 20.3288 -167.4048 -191.6339 -178.4402 1.4208 -7.8608 4.0479 11.7548 -12.4743 0.7195 1.4208 -7.8608 4.0479 38.1009 -55.3267 21.5970 -43.3508 -80.3563 -78.1786 -4.9248 3.3432 4.6408 21.5076 -8184.0660 -3733.3797 -2155.6651 -328.7421 -567.7437 5.7115 74.4293 28.9025 58.8501 -2077.2645 -1739.4716 -891.8905 119.0105 -24.4178 -7.4827 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.365657 0.000000 2.389670 1.408505 0.000000 2.779851 2.440209 1.403400 0.000000 2.450431 2.829884 2.425582 1.383066 0.000000 1.421929 2.433011 2.792290 2.414587 1.421697 0.000000 3.870704 4.335528 3.773724 2.459904 1.511804 2.599115 0.000000 4.461504 5.276367 5.023104 3.842661 2.616370 3.060030 1.537786 0.000000 4.489962 5.480096 5.447067 4.414178 3.089751 3.110571 2.411270 1.418487 0.000000 3.776781 4.970393 5.296133 4.573816 3.229079 2.610575 3.193417 2.438889 1.406765 0.000000 2.400800 3.672985 4.198884 3.742308 2.513432 1.410984 3.097721 2.833388 2.459072 1.480855 0.000000 3.700759 4.800173 5.110351 4.443151 3.241899 2.727370 3.237701 2.446147 2.831024 2.526444 2.063699 0.000000 4.309913 5.218553 5.184201 4.223408 3.045997 3.108715 2.488451 1.527739 2.460947 2.830008 2.747700 1.277776 0.000000 1.084257 2.124332 3.378167 3.863783 3.425635 2.161810 4.747547 5.090197 4.945314 3.965846 2.576442 3.912335 4.776386 0.000000 2.147083 1.082335 2.151322 3.410876 3.911576 3.426566 5.415300 6.338378 6.502369 5.886950 4.546435 5.675873 6.197666 2.480877 0.000000 3.565742 2.317035 1.327200 2.409471 3.658677 4.117525 4.868153 6.220018 6.704536 6.608877 5.521187 6.373193 6.394989 4.438973 2.519876 0.000000 3.860900 3.420185 2.160949 1.082310 2.126830 3.393698 2.605502 4.119016 4.854103 5.277176 4.630814 5.111025 4.646218 4.944469 4.300826 2.692816 0.000000 4.466706 4.838502 4.162475 2.833967 2.134805 3.235529 1.094827 2.111864 2.563935 3.514081 3.701033 4.162959 3.409932 5.358001 5.902240 5.151619 2.779300 0.000000 4.457267 4.715453 3.946461 2.599928 2.119887 3.342356 1.093420 2.156764 3.340693 4.180278 3.970571 3.687720 2.759343 5.387713 5.757412 4.868038 2.403405 1.759441 0.000000 5.957261 6.684559 6.256951 4.953563 3.914433 4.559975 2.508167 1.521594 2.349297 3.646256 4.312497 3.639421 2.492375 6.610945 7.757818 7.351155 4.947826 2.686559 2.684441 0.000000 4.483132 5.767203 6.214726 5.540897 4.180959 3.443977 4.069729 3.019577 2.064036 1.092871 2.102234 2.553279 3.050789 4.469229 6.622217 7.539564 6.255730 4.465729 4.963499 4.025557 0.000000 3.977346 5.110937 5.482715 4.867339 3.644070 2.993033 3.757073 3.266479 2.030443 1.099184 2.061954 3.577116 3.886014 4.106497 5.963970 6.747926 5.587363 3.814451 4.826009 4.378547 1.768351 0.000000 5.185555 5.939245 5.778387 4.805424 3.855577 4.111750 3.178715 2.417501 3.572624 4.067281 3.922959 2.164884 1.248140 5.680220 6.879082 6.870747 5.051909 4.120191 3.011371 2.800250 4.188447 5.127296 0.000000 6.316409 6.899849 6.333656 5.005846 4.169441 4.991846 2.744298 2.162538 3.309841 4.526329 4.949723 4.013103 2.745256 7.043011 7.959419 7.322833 4.836199 3.047026 2.463812 1.089075 4.915748 5.318589 2.591512 0.000000 6.338800 6.991173 6.465459 5.120515 4.176357 4.936206 2.733631 2.134141 2.543767 3.948672 4.764361 4.493773 3.432643 7.043190 8.072690 7.503630 5.010934 2.452405 3.010335 1.090805 4.452313 4.442127 3.855807 1.780564 0.000000 6.551598 7.418570 7.134144 5.889690 4.746840 5.158154 3.458484 2.151895 2.614589 3.778812 4.631832 3.740822 2.725771 7.073037 8.473609 8.283493 5.973102 3.681235 3.693014 1.090872 3.862040 4.554821 2.959153 1.776944 1.776843 0.000000 2.519067 3.884505 4.714976 4.528888 3.438410 2.117925 4.160403 3.824104 3.373450 2.142581 1.087482 2.453359 3.468181 2.216027 4.564813 5.993115 5.498368 4.783767 4.978729 5.265264 2.330482 2.538815 4.557289 5.899218 5.769577 5.456343 0.000000 4.766916 3.644835 2.378619 2.807652 4.190434 5.018606 5.061303 6.541866 7.173395 7.338822 6.419662 7.093931 6.869623 5.727939 3.948802 1.429837 2.498335 5.194565 4.838286 7.440792 8.317452 7.506224 7.206196 7.272011 7.492352 8.456204 7.046370 0.000000 5.568917 4.328345 3.235758 3.866077 5.244447 5.982264 6.147980 7.625394 8.242306 8.360023 7.391686 8.092721 7.913837 6.451706 4.389282 2.013624 3.579139 6.263052 5.903949 8.519934 9.333813 8.490117 8.217874 8.324814 8.561309 9.537901 7.950631 1.086730 0.000000 4.999480 4.015981 2.699655 2.788799 4.099959 5.055724 4.813387 6.338961 6.871199 7.144221 6.406860 7.225565 6.905429 6.002062 4.453121 2.082499 2.308440 4.718693 4.676364 7.147146 8.179614 7.210681 7.330475 7.045914 7.045073 8.193591 7.128289 1.092011 1.782962 0.000000 4.994899 4.009368 2.708082 2.804126 4.124554 5.084515 4.799114 6.245013 7.069957 7.351884 6.448855 6.802259 6.465111 5.987508 4.429293 2.082053 2.290641 5.053699 4.358462 7.032910 8.282907 7.668078 6.627094 6.721522 7.171038 8.045680 7.124606 1.091980 1.782268 1.793652 0.000000 5.153725 5.978065 6.237634 5.719870 4.878576 4.569494 4.843355 4.215191 5.004356 4.867916 4.264321 2.352337 2.692841 5.294331 6.678361 7.293120 6.233209 5.897659 4.790546 4.956355 4.714085 5.921794 2.272433 4.863111 5.998603 4.941145 4.378681 7.928102 8.825297 8.306902 7.391273 0.000000 5.281993 6.176081 6.930510 6.879793 6.115171 5.266114 6.578147 6.042360 6.407379 5.711411 4.822012 3.639440 4.630260 4.921557 6.546264 7.935601 7.654195 7.603430 6.759681 7.079515 5.374469 6.564475 4.672553 7.197056 8.041882 7.012360 4.337932 8.904115 9.671801 9.415941 8.566633 2.546171 0.000000 3.904530 4.179573 4.218971 3.985354 3.739657 3.730336 4.221429 4.482291 5.453370 5.353266 4.268874 3.251427 3.414683 4.357827 4.790622 5.030432 4.459149 5.286248 3.947049 5.487193 5.695100 6.221239 3.212408 5.232890 6.328223 5.966721 4.551240 5.631109 6.424834 6.202065 5.061857 2.595390 3.754500 0.000000 6.846842 7.931265 8.250831 7.544306 6.406282 6.003781 5.989410 4.764051 5.149675 5.067545 5.143014 3.280611 3.508453 6.836214 8.701793 9.438922 8.039517 6.841138 6.141526 5.058868 4.435841 6.094419 3.250659 5.214318 6.074951 4.489289 5.176802 10.061044 11.037671 10.258311 9.576876 2.582398 3.763244 5.125672 0.000000 7.333648 7.889219 7.918407 7.382491 6.814307 6.818367 6.577928 6.075612 7.123917 7.253924 6.718077 4.777598 4.685566 7.566994 8.511348 8.739685 7.631806 7.606645 6.147711 6.362048 7.106142 8.333465 3.682659 5.880221 7.428493 6.309665 6.897978 9.122478 9.916893 9.614648 8.353091 2.535165 4.122815 3.787866 3.788886 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1830606 0.0922770 0.0820099 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= 565 560 562 562 565 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= 564 559 561 561 564 MxSgAt= 36 MxSgA2= 36. 1 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 10834 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= 0. 105 vectors produced by pass 0 Test12= 5.90D-14 1.00D-09 XBig12= 8.55D-02 7.07D-02. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.90D-14 1.00D-09 XBig12= 1.12D-02 1.83D-02. 105 vectors produced by pass 2 Test12= 5.90D-14 1.00D-09 XBig12= 3.20D-04 2.22D-03. 105 vectors produced by pass 3 Test12= 5.90D-14 1.00D-09 XBig12= 3.77D-06 1.77D-04. 105 vectors produced by pass 4 Test12= 5.90D-14 1.00D-09 XBig12= 2.23D-08 1.57D-05. 105 vectors produced by pass 5 Test12= 5.90D-14 1.00D-09 XBig12= 8.93D-11 1.08D-06. 87 vectors produced by pass 6 Test12= 5.90D-14 1.00D-09 XBig12= 3.37D-13 4.55D-08. 25 vectors produced by pass 7 Test12= 5.90D-14 1.00D-09 XBig12= 1.32D-15 3.32D-09. 3 vectors produced by pass 8 Test12= 5.90D-14 1.00D-09 XBig12= 2.33D-16 1.28D-09. 3 vectors produced by pass 9 Test12= 5.90D-14 1.00D-09 XBig12= 6.99D-16 2.09D-09. 3 vectors produced by pass 10 Test12= 5.90D-14 1.00D-09 XBig12= 1.79D-15 4.59D-09. 3 vectors produced by pass 11 Test12= 5.90D-14 1.00D-09 XBig12= 1.12D-15 2.80D-09. 3 vectors produced by pass 12 Test12= 5.90D-14 1.00D-09 XBig12= 1.15D-15 3.26D-09. 3 vectors produced by pass 13 Test12= 5.90D-14 1.00D-09 XBig12= 6.64D-16 2.21D-09. 2 vectors produced by pass 14 Test12= 5.90D-14 1.00D-09 XBig12= 3.65D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 762 with 111 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 334.480 -63.565 319.857 -17.874 7.337 326.614 7.58423372e+00 2.50675522e+00 4.03877832e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.000160391 0.000356457 -0.000121557 0.000121060 -0.000115743 -0.000180931 -0.000232218 0.000174640 0.000043302 0.000141860 -0.000262860 0.000057848 -0.000338433 0.000107469 0.000296858 0.000646211 -0.000436071 -0.000232328 0.000040138 0.000246570 -0.000019086 -0.000227343 -0.000407924 -0.000057333 0.000200819 0.000227620 0.000179647 0.000198416 0.000131779 0.000054635 -0.001768388 -0.000120085 -0.000601356 0.001384868 0.000782903 0.000858569 -0.000579498 -0.000417930 -0.000466877 -0.000018741 -0.000007638 -0.000017296 0.000000662 -0.000020813 -0.000010396 0.000323045 -0.000196358 -0.000119063 0.000022176 0.000013697 -0.000005440 0.000080628 -0.000034234 -0.000013886 -0.000024676 -0.000000190 0.000034422 0.000125178 0.000057097 0.000045066 0.000010686 -0.000080395 -0.000000214 0.000002301 0.000063610 -0.000026587 0.000733335 0.000683621 0.000137370 -0.000026045 -0.000003364 0.000034063 0.000009344 0.000054290 -0.000046124 -0.000000752 -0.000028491 0.000003063 0.000028872 0.000012916 -0.000048064 -0.000052771 0.000005742 0.000153827 0.000010088 -0.000004665 -0.000008409 -0.000000576 0.000004550 -0.000018893 0.000017369 0.000018628 -0.000035328 -0.006358904 -0.006760801 0.001833898 0.001343619 0.003271237 -0.007679196 -0.005622337 0.004389625 0.001370129 0.004914256 -0.005615038 -0.001150993 0.005056141 0.003910151 0.005756660 0.007679196 0.001813664 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -11104.8333132710 -11104.8333139408 -0.000000669863 -11104.8333139725 -0.000000031649 -11104.8333139753 -0.000000002809 -11104.8333139768 -0.000000001482 -11104.8333139769 -0.000000000080 -11104.8333140 6 1.108785355544e+04 -3.470154370665e+04 8.409564788957e+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) PT28303.200S 2021-12-14T13:27:09.000 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 0.143014 0.034242 0.234358 0.046333 -0.033799 -0.006090 0.254983 -0.127440 -0.376987 0.461029 0.087501 -0.538265 0.582839 -0.350163 0.203674 -0.490195 0.288594 1.269371 -0.387945 -0.458009 -0.452854 -0.384191 -0.00000 -485.31232 -485.31129 -485.29942 -485.29912 -63.30497 -63.30393 -63.29211 -63.29171 -57.13186 -57.13081 -57.13008 -57.12995 -57.12906 -57.12891 -57.11894 -57.11853 -57.11721 -57.11719 -57.11684 -57.11681 -19.68043 -19.67440 -19.66452 -19.65269 -10.70831 -10.65011 -10.64473 -10.63970 -10.61660 -10.59779 -10.59272 -10.57824 -10.57756 -10.56580 -10.56124 -10.55735 -10.53589 -8.99178 -8.99072 -8.97886 -8.97840 -6.81803 -6.81690 -6.81051 -6.81003 -6.80952 -6.80899 -6.80483 -6.80426 -6.79761 -6.79751 -6.79721 -6.79706 -2.84943 -2.84831 -2.84715 -2.84672 -2.84609 -2.84561 -2.84019 -2.84018 -2.83920 -2.83919 -2.83625 -2.83569 -2.83398 -2.83388 -2.83348 -2.83335 -2.82760 -2.82760 -2.82722 -2.82721 -1.27027 -1.22606 -1.19699 -1.15171 -1.00319 -0.94705 -0.92340 -0.88809 -0.85548 -0.85124 -0.83089 -0.82342 -0.81671 -0.81257 -0.80404 -0.76310 -0.74159 -0.71414 -0.68068 -0.65191 -0.63724 -0.61966 -0.61554 -0.59552 -0.58452 -0.57209 -0.56726 -0.56267 -0.55385 -0.54107 -0.53000 -0.52466 -0.50784 -0.50309 -0.49561 -0.48231 -0.47760 -0.46663 -0.46033 -0.45260 -0.44351 -0.43787 -0.42817 -0.42196 -0.41343 -0.40863 -0.40527 -0.40200 -0.38896 -0.36460 -0.35553 -0.34922 -0.34559 -0.33995 -0.33876 -0.33497 -0.32887 -0.32634 -0.32060 -0.31717 -0.30558 -0.08793 -0.07171 -0.00021 0.01421 0.04258 0.05982 0.06621 0.07163 0.07617 0.08541 0.09345 0.10851 0.11819 0.12089 0.13116 0.13846 0.14329 0.14994 0.15345 0.15860 0.16316 0.17155 0.17897 0.18814 0.20203 0.20483 0.22150 0.23804 0.24826 0.26088 0.26634 0.27599 0.28056 0.29117 0.29740 0.29902 0.30574 0.31602 0.31756 0.31921 0.32910 0.33452 0.33793 0.34626 0.34984 0.35231 0.35664 0.36093 0.36591 0.37165 0.38169 0.38708 0.39410 0.40261 0.40735 0.41212 0.41538 0.42635 0.43227 0.43471 0.43943 0.44971 0.45980 0.46088 0.46615 0.47388 0.47904 0.48809 0.49803 0.50016 0.50398 0.51293 0.52050 0.52652 0.53113 0.53650 0.54660 0.55458 0.56173 0.57031 0.58030 0.58148 0.59364 0.60070 0.60842 0.61303 0.61666 0.62385 0.62674 0.63087 0.63846 0.64202 0.64469 0.64682 0.65149 0.65371 0.66060 0.66459 0.66713 0.67240 0.67540 0.68229 0.68533 0.68762 0.69458 0.69580 0.69696 0.69928 0.70201 0.70372 0.70805 0.70922 0.71471 0.71885 0.72349 0.73889 0.74575 0.75450 0.75818 0.76923 0.77046 0.78069 0.80171 0.80932 0.81624 0.82509 0.83861 0.83979 0.84925 0.86242 0.87305 0.88072 0.89578 0.90279 0.91764 0.93175 0.94164 0.95237 0.95428 0.97162 0.98425 0.99870 1.01308 1.02903 1.04024 1.04870 1.05557 1.07050 1.07219 1.09355 1.09612 1.12761 1.13885 1.14899 1.15679 1.15890 1.18567 1.19005 1.19772 1.21537 1.22728 1.24835 1.25834 1.27841 1.28339 1.31865 1.33784 1.36141 1.37310 1.38623 1.38811 1.41262 1.41674 1.44232 1.44972 1.46264 1.47244 1.48760 1.49095 1.49739 1.50636 1.52072 1.52251 1.53194 1.54368 1.55257 1.56865 1.57744 1.58156 1.59249 1.60176 1.60857 1.61832 1.62212 1.63072 1.64636 1.64989 1.65764 1.65998 1.68010 1.68918 1.70462 1.71103 1.71473 1.72210 1.73853 1.75264 1.75574 1.77619 1.78037 1.79184 1.81101 1.82469 1.83519 1.85718 1.86039 1.87769 1.88622 1.90009 1.91833 1.92543 1.93419 1.93903 1.94324 1.94555 1.95225 1.95928 1.96179 1.96358 1.96901 1.97746 1.98363 1.99259 1.99971 2.00564 2.02092 2.02200 2.02996 2.03923 2.04450 2.05779 2.06221 2.07059 2.07913 2.09111 2.10797 2.11775 2.12186 2.14279 2.16169 2.17633 2.18587 2.20686 2.22524 2.24031 2.30214 2.31202 2.33281 2.34439 2.36187 2.37796 2.39781 2.42042 2.42788 2.44360 2.46501 2.47172 2.48696 2.50204 2.50546 2.51732 2.54069 2.55199 2.56447 2.58092 2.58937 2.59366 2.60457 2.61213 2.62760 2.63305 2.64350 2.65082 2.67276 2.67395 2.71083 2.71336 2.73027 2.74348 2.75380 2.77387 2.79606 2.82368 2.84141 2.85694 2.88086 2.88715 2.90344 2.91642 2.93532 2.95354 2.95593 2.96876 2.99727 3.00108 3.04835 3.05554 3.07083 3.08851 3.09093 3.10814 3.12209 3.14673 3.15739 3.19502 3.22645 3.23787 3.27866 3.29246 3.30160 3.32451 3.34325 3.35177 3.38833 3.42600 3.43256 3.44469 3.46713 3.48932 3.56148 3.59843 3.65133 3.67257 3.70612 3.72829 3.80883 3.82630 3.84149 3.84622 3.84987 3.87858 4.01548 4.03293 4.05113 4.08686 4.10560 4.15258 4.16114 4.19718 4.21666 4.28588 4.29198 4.29872 4.29909 4.30018 4.30289 4.30428 4.30738 4.31184 4.31579 4.32190 4.32749 4.33768 4.34490 4.36806 4.37325 4.37856 4.39742 4.40346 4.42255 4.42359 4.42990 4.48234 4.83503 4.99520 5.00118 5.09263 5.13335 5.17420 5.30088 5.37490 5.37726 5.51248 5.82713 5.85686 5.86289 6.54162 6.67892 6.71480 6.82340 7.56644 7.57209 7.57555 7.57976 7.58661 7.59208 7.60355 7.61315 7.62768 7.63342 7.63879 7.67004 14.32652 23.56053 23.79398 23.82199 23.90331 23.92497 23.94469 23.94819 23.97566 24.01683 24.02657 24.08800 24.17495 24.24616 48.13254 48.23924 48.26128 48.36363 49.98146 50.01336 50.05273 50.10686 290.72696 290.72935 290.73325 290.73470 290.73853 290.74509 290.75816 290.76848 290.78494 290.79481 290.79825 290.827101020 .620521020 .755611020 .785481020 .91176 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 -0.029916 -0.138249 0.236189 -0.140849 -0.035561 -0.009722 -0.172808 -0.126356 -0.378616 0.058978 -0.137528 -0.537831 0.572914 0.174630 0.174024 -0.348497 0.188105 0.219587 0.209182 -0.309055 0.194371 0.207550 -0.492011 0.171077 0.165836 0.170430 0.226711 -0.232034 0.179696 0.170085 0.172794 1.265515 -0.383620 -0.454965 -0.449918 -0.380138 -0.00000 7.62524033e+00 2.31222896e+00 4.71173766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 19.3814 5.8771 1.1976 20.2883 -165.1505 -191.4140 -177.6635 0.9390 -7.8427 4.4679 12.9255 -13.3380 0.4125 0.9390 -7.8427 4.4679 37.3941 -58.2973 22.8410 -43.4355 -81.1833 -78.3315 -5.2072 1.2046 4.6210 21.8867 -8084.4676 -3733.5148 -2107.6475 -330.9111 -566.0972 4.5679 72.0701 29.0468 61.2825 -2053.7046 -1710.2380 -882.4840 124.8494 -24.7301 -8.8636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -11104.833314 9.306E-9 1.883E-6 9.615106,-9.8351303,0.2200242,0.7680209,-5.8496092,3.3893645 C01 [X(C13H14Br4O4Sn1)] 7.6082582 2.3703807 0.4565088 -0.000001397 -0.000001166 -0.000000293 -0.000000469 -0.000000576 0.000000154 0.000000354 0.000001227 0.000000555 0.000000591 0.000001322 0.000000917 0.000000166 0.000000788 0.000001146 0.000000707 -0.000000099 0.000001228 -0.000000220 0.000002123 0.000001701 -0.000000169 -0.000000010 0.000001685 0.000001264 -0.000001809 0.000001572 -0.000003468 -0.000001661 0.000001070 -0.000001640 -0.000001507 -0.000000414 -0.000002420 0.000000892 -0.000000363 -0.000000206 0.000000286 -0.000002042 -0.000001951 -0.000002534 -0.000000484 -0.000000851 -0.000001029 -0.000000361 0.000001182 0.000001037 0.000000550 0.000001635 0.000002057 0.000000757 0.000000377 0.000001840 0.000001868 0.000002008 0.000000317 0.000000405 0.000000392 0.000001378 0.000001274 -0.000002983 -0.000002272 0.000001176 -0.000003226 -0.000001631 0.000002564 0.000000898 -0.000000264 -0.000001056 0.000001335 0.000001701 0.000000685 0.000000469 0.000001667 0.000002412 0.000000040 0.000000700 0.000001030 -0.000002994 -0.000002276 0.000000365 0.000002074 0.000002759 0.000001202 0.000002547 0.000003056 0.000000953 0.000001897 0.000002904 0.000002061 0.000002864 0.000002980 0.000000232 0.000000505 -0.000003309 -0.000004236 -0.000000631 -0.000004243 -0.000006365 -0.000000130 -0.000001486 -0.000003372 -0.000000823 -0.000002353 -0.000003276 0.000002276 -0.000000809 -0.000005298 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_TS1.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 1.3657 1.4219 1.0843 1.4085 1.0823 1.4034 1.3272 1.3831 1.0823 1.4217 1.5118 1.411 1.5378 1.0948 1.0934 1.4185 1.5277 1.5216 1.4068 1.4809 1.0929 1.0992 1.0875 1.2778 2.3523 1.2481 1.4298 1.0891 1.0908 1.0909 2.2724 1.0867 1.092 1.092 2.5462 2.5954 2.5824 2.5352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 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 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 35 36 36 121.5588 119.8088 118.5978 118.9408 122.159 118.886 120.411 115.7335 123.8417 121.0288 120.215 118.7315 118.8265 116.2977 124.7241 119.0222 115.8739 125.0709 118.17 108.9169 107.8391 105.4416 108.9357 107.0356 109.2362 108.5348 110.1342 113.2398 106.0276 109.6409 119.3656 116.7471 110.7003 107.6078 108.5943 105.1447 107.551 129.0249 115.3128 112.1645 90.812 121.1048 120.7949 117.9733 119.2057 110.769 108.43 109.8162 109.5349 109.2008 109.0638 95.3569 105.4765 110.6225 110.588 109.8387 109.7775 110.4248 55.7906 95.889 82.0076 83.1937 155.6355 151.6679 82.3001 83.8079 99.8495 93.8057 94.4059 108.4587 163.7277 95.1656 95.5213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 -3.0785 178.3078 179.0908 0.4771 5.501 -176.4824 -176.6428 1.3738 -0.8427 -179.543 177.8169 -0.8834 2.3249 -175.8415 -179.0848 2.7488 178.825 0.1746 0.1325 -175.6043 178.3256 2.5888 -3.9216 178.259 171.4275 -6.3919 166.2476 -73.5669 42.258 -9.2077 110.9779 -133.1972 148.8329 -8.1731 -33.2862 169.7077 66.6418 -57.2597 -177.2931 -55.3268 -179.2283 60.7383 -169.9148 66.1837 -53.8497 -85.9506 35.1306 155.3928 89.9158 -85.9059 -31.5605 152.6179 -149.7441 34.4343 58.6483 -61.5725 179.3476 176.7097 56.489 -62.5909 -60.714 179.0652 59.9853 26.9188 -97.9818 144.7513 39.7148 -162.6997 165.6723 -36.7422 -79.451 78.1345 -173.4141 2.522 -1.479 177.6455 84.6132 -88.6009 -0.2435 173.3274 -2.622 179.3771 60.6623 -61.9989 1.5206 -0.3146 -84.0205 87.4843 -177.9621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.12335 0.00075 0.00305 0.00396 0.00589 0.00743 0.01075 0.01145 0.01419 0.01465 0.01642 0.01860 0.01912 0.01979 0.02121 0.02244 0.02316 0.02404 0.02556 0.02644 0.02770 0.03177 0.03578 0.04119 0.04244 0.04390 0.04472 0.04653 0.05005 0.05331 0.05639 0.05992 0.06425 0.07063 0.07583 0.08373 0.08510 0.08590 0.08610 0.09098 0.09320 0.09893 0.10453 0.10599 0.10710 0.11062 0.11394 0.11947 0.12136 0.12341 0.12609 0.13086 0.13344 0.13792 0.14308 0.15111 0.16166 0.16869 0.18063 0.18500 0.19102 0.19230 0.19367 0.19569 0.20336 0.21006 0.22510 0.24263 0.25331 0.27779 0.27924 0.29259 0.30198 0.30817 0.32542 0.33144 0.33584 0.33826 0.33969 0.34238 0.34534 0.34765 0.34997 0.35076 0.35551 0.35647 0.35834 0.36296 0.36493 0.36611 0.37034 0.37823 0.39166 0.40016 0.43908 0.44434 0.45931 0.47792 0.53835 0.56874 0.60089 0.63981 D47 D67 D35 R12 D33 1 -0.27774 0.26345 -0.25231 0.23109 -0.22619 D48 D38 D71 A43 R25 Angle between quadratic step and forces= 77.90 degrees. 1 2 0.00025928 0.00000006 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.58072 2.68706 2.04895 2.66169 2.04532 2.65204 2.50804 2.61362 2.04527 2.68662 2.85690 2.66637 2.90599 2.06892 2.06626 2.68055 2.88701 2.87540 2.65840 2.79841 2.06523 2.07716 2.05504 2.41465 4.44527 2.35864 2.70200 2.05805 2.06132 2.06145 4.29428 2.05362 2.06360 2.06354 4.81157 4.90458 4.88003 4.79077 2.12160 2.09106 2.06992 2.07591 2.13208 2.07495 2.10157 2.01993 2.16145 2.11235 2.09815 2.07225 2.07391 2.02978 2.17685 2.07733 2.02238 2.18290 2.06246 1.90096 1.88215 1.84030 1.90129 1.86812 1.90653 1.89429 1.92220 1.97641 1.85053 1.91359 2.08332 2.03762 1.93208 1.87811 1.89533 1.83512 1.87712 2.25191 2.01259 1.95764 1.58497 2.11368 2.10827 2.05902 2.08053 1.93328 1.89246 1.91665 1.91174 1.90591 1.90352 1.66429 1.84091 1.93073 1.93013 1.91705 1.91598 1.92728 0.97373 1.67358 1.43130 1.45200 2.71635 2.64711 1.43641 1.46272 1.74270 1.63722 1.64769 1.89296 2.85759 1.66095 1.66716 -0.05373 3.11206 3.12572 0.00833 0.09601 -3.08020 -3.08300 0.02398 -0.01471 -3.13362 3.10349 -0.01542 0.04058 -3.06901 -3.12562 0.04798 3.12108 0.00305 0.00231 -3.06487 3.11237 0.04518 -0.06844 3.11121 2.99197 -0.11156 2.90157 -1.28398 0.73754 -0.16070 1.93693 -2.32473 2.59762 -0.14265 -0.58095 2.96196 1.16312 -0.99937 -3.09435 -0.96563 -3.12812 1.06008 -2.96557 1.15512 -0.93986 -1.50012 0.61314 2.71212 1.56933 -1.49934 -0.55083 2.66368 -2.61353 0.60099 1.02361 -1.07464 3.13021 3.08417 0.98592 -1.09242 -1.05966 3.12528 1.04694 0.46982 -1.71010 2.52639 0.69315 -2.83965 2.89153 -0.64127 -1.38668 1.36370 -3.02665 0.04402 -0.02581 3.10050 1.47678 -1.54638 -0.00425 3.02513 -0.04576 3.13072 1.05876 -1.08208 0.02654 -0.00549 -1.46643 1.52689 -3.10602 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00000 0.00001 0.00004 0.00010 0.00002 0.00008 -0.00007 -0.00012 -0.00014 -0.00019 0.00039 0.00041 0.00039 0.00046 0.00047 0.00046 -0.00007 -0.00010 -0.00002 -0.00005 -0.00035 -0.00037 -0.00035 -0.00035 -0.00037 -0.00035 -0.00036 -0.00038 -0.00037 -0.00037 -0.00043 -0.00037 -0.00007 0.00002 -0.00001 0.00008 -0.00009 0.00000 -0.00009 -0.00009 -0.00009 -0.00014 -0.00014 -0.00014 -0.00003 -0.00003 -0.00003 0.00057 0.00053 0.00052 -0.00029 -0.00026 -0.00023 -0.00020 -0.00022 -0.00019 0.00016 0.00007 -0.00004 -0.00007 -0.00004 -0.00008 -0.00006 -0.00016 -0.00007 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00005 0.00002 0.00004 2.58072 2.68706 2.04895 2.66169 2.04532 2.65204 2.50804 2.61362 2.04527 2.68663 2.85691 2.66637 2.90598 2.06892 2.06627 2.68056 2.88702 2.87539 2.65838 2.79840 2.06523 2.07715 2.05504 2.41463 4.44536 2.35866 2.70200 2.05805 2.06132 2.06145 4.29421 2.05362 2.06360 2.06354 4.81156 4.90459 4.88002 4.79076 2.12160 2.09106 2.06992 2.07591 2.13208 2.07495 2.10157 2.01993 2.16145 2.11236 2.09815 2.07225 2.07391 2.02974 2.17688 2.07732 2.02237 2.18292 2.06244 1.90095 1.88213 1.84032 1.90131 1.86812 1.90647 1.89423 1.92222 1.97649 1.85055 1.91360 2.08329 2.03756 1.93214 1.87808 1.89535 1.83513 1.87711 2.25186 2.01262 1.95767 1.58494 2.11372 2.10822 2.05902 2.08053 1.93329 1.89245 1.91666 1.91174 1.90591 1.90352 1.66432 1.84091 1.93073 1.93013 1.91705 1.91598 1.92728 0.97372 1.67360 1.43130 1.45200 2.71634 2.64712 1.43641 1.46275 1.74270 1.63719 1.64769 1.89295 2.85760 1.66096 1.66717 -0.05372 3.11205 3.12575 0.00834 0.09605 -3.08011 -3.08298 0.02405 -0.01474 -3.13364 3.10347 -0.01543 0.04059 -3.06899 -3.12562 0.04799 3.12109 0.00306 0.00236 -3.06477 3.11239 0.04527 -0.06851 3.11109 2.99184 -0.11175 2.90196 -1.28358 0.73793 -0.16024 1.93740 -2.32427 2.59755 -0.14275 -0.58097 2.96191 1.16277 -0.99974 -3.09470 -0.96599 -3.12850 1.05973 -2.96594 1.15474 -0.94022 -1.50049 0.61271 2.71175 1.56925 -1.49932 -0.55084 2.66377 -2.61361 0.60100 1.02351 -1.07473 3.13012 3.08402 0.98578 -1.09256 -1.05969 3.12525 1.04691 0.47039 -1.70958 2.52691 0.69287 -2.83990 2.89130 -0.64147 -1.38690 1.36351 -3.02649 0.04409 -0.02585 3.10043 1.47674 -1.54646 -0.00431 3.02497 -0.04584 3.13071 1.05875 -1.08209 0.02658 -0.00552 -1.46639 1.52691 -3.10599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001125 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.209238e-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 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 1.3657 1.4219 1.0843 1.4085 1.0823 1.4034 1.3272 1.3831 1.0823 1.4217 1.5118 1.411 1.5378 1.0948 1.0934 1.4185 1.5277 1.5216 1.4068 1.4809 1.0929 1.0992 1.0875 1.2778 2.3523 1.2481 1.4298 1.0891 1.0908 1.0909 2.2724 1.0867 1.092 1.092 2.5462 2.5954 2.5824 2.5352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 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 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 35 36 36 121.5588 119.8088 118.5978 118.9408 122.159 118.886 120.411 115.7335 123.8417 121.0288 120.215 118.7315 118.8265 116.2977 124.7241 119.0222 115.8739 125.0709 118.17 108.9169 107.8391 105.4416 108.9357 107.0356 109.2362 108.5348 110.1342 113.2398 106.0276 109.6409 119.3656 116.7471 110.7003 107.6078 108.5943 105.1447 107.551 129.0249 115.3128 112.1645 90.812 121.1048 120.7949 117.9733 119.2057 110.769 108.43 109.8162 109.5349 109.2008 109.0638 95.3569 105.4765 110.6225 110.588 109.8387 109.7775 110.4248 55.7906 95.889 82.0076 83.1937 155.6355 151.6679 82.3001 83.8079 99.8495 93.8057 94.4059 108.4587 163.7277 95.1656 95.5213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -3.0785 178.3078 179.0908 0.4771 5.501 -176.4824 -176.6428 1.3738 -0.8427 -179.543 177.8169 -0.8834 2.3249 -175.8415 -179.0848 2.7488 178.825 0.1746 0.1325 -175.6043 178.3256 2.5888 -3.9216 178.259 171.4275 -6.3919 166.2476 -73.5669 42.258 -9.2077 110.9779 -133.1972 148.8329 -8.1731 -33.2862 169.7077 66.6418 -57.2597 -177.2931 -55.3268 -179.2283 60.7383 -169.9148 66.1837 -53.8497 -85.9506 35.1306 155.3928 89.9158 -85.9059 -31.5605 152.6179 -149.7441 34.4343 58.6483 -61.5725 179.3476 176.7097 56.489 -62.5909 -60.714 179.0652 59.9853 26.9188 -97.9818 144.7513 39.7148 -162.6997 165.6723 -36.7422 -79.451 78.1345 -173.4141 2.522 -1.479 177.6455 84.6132 -88.6009 -0.2435 173.3274 -2.622 179.3771 60.6623 -61.9989 1.5206 -0.3146 -84.0205 87.4843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.365657 0.000000 2.389670 1.408505 0.000000 2.779851 2.440209 1.403400 0.000000 2.450431 2.829884 2.425582 1.383066 0.000000 1.421929 2.433011 2.792290 2.414587 1.421697 0.000000 3.870704 4.335528 3.773724 2.459904 1.511804 2.599115 0.000000 4.461504 5.276367 5.023104 3.842661 2.616370 3.060030 1.537786 0.000000 4.489962 5.480096 5.447067 4.414178 3.089751 3.110571 2.411270 1.418487 0.000000 3.776781 4.970393 5.296133 4.573816 3.229079 2.610575 3.193417 2.438889 1.406765 0.000000 2.400800 3.672985 4.198884 3.742308 2.513432 1.410984 3.097721 2.833388 2.459072 1.480855 0.000000 3.700759 4.800173 5.110351 4.443151 3.241899 2.727370 3.237701 2.446147 2.831024 2.526444 2.063699 0.000000 4.309913 5.218553 5.184201 4.223408 3.045997 3.108715 2.488451 1.527739 2.460947 2.830008 2.747700 1.277776 0.000000 1.084257 2.124332 3.378167 3.863783 3.425635 2.161810 4.747547 5.090197 4.945314 3.965846 2.576442 3.912335 4.776386 0.000000 2.147083 1.082335 2.151322 3.410876 3.911576 3.426566 5.415300 6.338378 6.502369 5.886950 4.546435 5.675873 6.197666 2.480877 0.000000 3.565742 2.317035 1.327200 2.409471 3.658677 4.117525 4.868153 6.220018 6.704536 6.608877 5.521187 6.373193 6.394989 4.438973 2.519876 0.000000 3.860900 3.420185 2.160949 1.082310 2.126830 3.393698 2.605502 4.119016 4.854103 5.277176 4.630814 5.111025 4.646218 4.944469 4.300826 2.692816 0.000000 4.466706 4.838502 4.162475 2.833967 2.134805 3.235529 1.094827 2.111864 2.563935 3.514081 3.701033 4.162959 3.409932 5.358001 5.902240 5.151619 2.779300 0.000000 4.457267 4.715453 3.946461 2.599928 2.119887 3.342356 1.093420 2.156764 3.340693 4.180278 3.970571 3.687720 2.759343 5.387713 5.757412 4.868038 2.403405 1.759441 0.000000 5.957261 6.684559 6.256951 4.953563 3.914433 4.559975 2.508167 1.521594 2.349297 3.646256 4.312497 3.639421 2.492375 6.610945 7.757818 7.351155 4.947826 2.686559 2.684441 0.000000 4.483132 5.767203 6.214726 5.540897 4.180959 3.443977 4.069729 3.019577 2.064036 1.092871 2.102234 2.553279 3.050789 4.469229 6.622217 7.539564 6.255730 4.465729 4.963499 4.025557 0.000000 3.977346 5.110937 5.482715 4.867339 3.644070 2.993033 3.757073 3.266479 2.030443 1.099184 2.061954 3.577116 3.886014 4.106497 5.963970 6.747926 5.587363 3.814451 4.826009 4.378547 1.768351 0.000000 5.185555 5.939245 5.778387 4.805424 3.855577 4.111750 3.178715 2.417501 3.572624 4.067281 3.922959 2.164884 1.248140 5.680220 6.879082 6.870747 5.051909 4.120191 3.011371 2.800250 4.188447 5.127296 0.000000 6.316409 6.899849 6.333656 5.005846 4.169441 4.991846 2.744298 2.162538 3.309841 4.526329 4.949723 4.013103 2.745256 7.043011 7.959419 7.322833 4.836199 3.047026 2.463812 1.089075 4.915748 5.318589 2.591512 0.000000 6.338800 6.991173 6.465459 5.120515 4.176357 4.936206 2.733631 2.134141 2.543767 3.948672 4.764361 4.493773 3.432643 7.043190 8.072690 7.503630 5.010934 2.452405 3.010335 1.090805 4.452313 4.442127 3.855807 1.780564 0.000000 6.551598 7.418570 7.134144 5.889690 4.746840 5.158154 3.458484 2.151895 2.614589 3.778812 4.631832 3.740822 2.725771 7.073037 8.473609 8.283493 5.973102 3.681235 3.693014 1.090872 3.862040 4.554821 2.959153 1.776944 1.776843 0.000000 2.519067 3.884505 4.714976 4.528888 3.438410 2.117925 4.160403 3.824104 3.373450 2.142581 1.087482 2.453359 3.468181 2.216027 4.564813 5.993115 5.498368 4.783767 4.978729 5.265264 2.330482 2.538815 4.557289 5.899218 5.769577 5.456343 0.000000 4.766916 3.644835 2.378619 2.807652 4.190434 5.018606 5.061303 6.541866 7.173395 7.338822 6.419662 7.093931 6.869623 5.727939 3.948802 1.429837 2.498335 5.194565 4.838286 7.440792 8.317452 7.506224 7.206196 7.272011 7.492352 8.456204 7.046370 0.000000 5.568917 4.328345 3.235758 3.866077 5.244447 5.982264 6.147980 7.625394 8.242306 8.360023 7.391686 8.092721 7.913837 6.451706 4.389282 2.013624 3.579139 6.263052 5.903949 8.519934 9.333813 8.490117 8.217874 8.324814 8.561309 9.537901 7.950631 1.086730 0.000000 4.999480 4.015981 2.699655 2.788799 4.099959 5.055724 4.813387 6.338961 6.871199 7.144221 6.406860 7.225565 6.905429 6.002062 4.453121 2.082499 2.308440 4.718693 4.676364 7.147146 8.179614 7.210681 7.330475 7.045914 7.045073 8.193591 7.128289 1.092011 1.782962 0.000000 4.994899 4.009368 2.708082 2.804126 4.124554 5.084515 4.799114 6.245013 7.069957 7.351884 6.448855 6.802259 6.465111 5.987508 4.429293 2.082053 2.290641 5.053699 4.358462 7.032910 8.282907 7.668078 6.627094 6.721522 7.171038 8.045680 7.124606 1.091980 1.782268 1.793652 0.000000 5.153725 5.978065 6.237634 5.719870 4.878576 4.569494 4.843355 4.215191 5.004356 4.867916 4.264321 2.352337 2.692841 5.294331 6.678361 7.293120 6.233209 5.897659 4.790546 4.956355 4.714085 5.921794 2.272433 4.863111 5.998603 4.941145 4.378681 7.928102 8.825297 8.306902 7.391273 0.000000 5.281993 6.176081 6.930510 6.879793 6.115171 5.266114 6.578147 6.042360 6.407379 5.711411 4.822012 3.639440 4.630260 4.921557 6.546264 7.935601 7.654195 7.603430 6.759681 7.079515 5.374469 6.564475 4.672553 7.197056 8.041882 7.012360 4.337932 8.904115 9.671801 9.415941 8.566633 2.546171 0.000000 3.904530 4.179573 4.218971 3.985354 3.739657 3.730336 4.221429 4.482291 5.453370 5.353266 4.268874 3.251427 3.414683 4.357827 4.790622 5.030432 4.459149 5.286248 3.947049 5.487193 5.695100 6.221239 3.212408 5.232890 6.328223 5.966721 4.551240 5.631109 6.424834 6.202065 5.061857 2.595390 3.754500 0.000000 6.846842 7.931265 8.250831 7.544306 6.406282 6.003781 5.989410 4.764051 5.149675 5.067545 5.143014 3.280611 3.508453 6.836214 8.701793 9.438922 8.039517 6.841138 6.141526 5.058868 4.435841 6.094419 3.250659 5.214318 6.074951 4.489289 5.176802 10.061044 11.037671 10.258311 9.576876 2.582398 3.763244 5.125672 0.000000 7.333648 7.889219 7.918407 7.382491 6.814307 6.818367 6.577928 6.075612 7.123917 7.253924 6.718077 4.777598 4.685566 7.566994 8.511348 8.739685 7.631806 7.606645 6.147711 6.362048 7.106142 8.333465 3.682659 5.880221 7.428493 6.309665 6.897978 9.122478 9.916893 9.614648 8.353091 2.535165 4.122815 3.787866 3.788886 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1830606 0.0922770 0.0820099 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= 564 560 561 561 564 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -11104.8333139769 -11104.8333140 1 1.108785355468e+04 -3.470154370193e+04 8.409564784995e+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. 10834 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= 1.89D+02 6.40D+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= 1.75D+01 5.25D-01. 108 vectors produced by pass 2 Test12= 5.90D-14 1.00D-09 XBig12= 5.04D-01 9.71D-02. 108 vectors produced by pass 3 Test12= 5.90D-14 1.00D-09 XBig12= 2.37D-02 2.37D-02. 108 vectors produced by pass 4 Test12= 5.90D-14 1.00D-09 XBig12= 1.97D-04 3.06D-03. 108 vectors produced by pass 5 Test12= 5.90D-14 1.00D-09 XBig12= 1.15D-06 1.77D-04. 89 vectors produced by pass 6 Test12= 5.90D-14 1.00D-09 XBig12= 4.42D-09 1.27D-05. 25 vectors produced by pass 7 Test12= 5.90D-14 1.00D-09 XBig12= 2.01D-11 6.64D-07. 3 vectors produced by pass 8 Test12= 5.90D-14 1.00D-09 XBig12= 9.45D-14 4.07D-08. 3 vectors produced by pass 9 Test12= 5.90D-14 1.00D-09 XBig12= 9.22D-16 4.33D-09. 3 vectors produced by pass 10 Test12= 5.90D-14 1.00D-09 XBig12= 8.03D-15 6.60D-09. 2 vectors produced by pass 11 Test12= 5.90D-14 1.00D-09 XBig12= 1.82D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 773 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.339 -72.931 325.867 -22.248 6.129 314.551 328.142 -63.096 318.805 -19.633 8.173 321.450 (Enter /home/kwy/g16/l716.exe) PT14565.100S 2021-12-14T13:42:24.000 -485.31232 -485.31129 -485.29942 -485.29912 -63.30497 -63.30393 -63.29211 -63.29171 -57.13186 -57.13081 -57.13008 -57.12995 -57.12906 -57.12891 -57.11894 -57.11853 -57.11721 -57.11719 -57.11684 -57.11681 -19.68043 -19.67440 -19.66452 -19.65269 -10.70831 -10.65011 -10.64473 -10.63970 -10.61660 -10.59779 -10.59272 -10.57824 -10.57756 -10.56580 -10.56124 -10.55735 -10.53589 -8.99178 -8.99072 -8.97886 -8.97840 -6.81803 -6.81690 -6.81051 -6.81003 -6.80952 -6.80899 -6.80483 -6.80426 -6.79761 -6.79751 -6.79721 -6.79706 -2.84943 -2.84831 -2.84715 -2.84672 -2.84609 -2.84561 -2.84019 -2.84018 -2.83920 -2.83919 -2.83625 -2.83569 -2.83398 -2.83388 -2.83348 -2.83335 -2.82760 -2.82760 -2.82722 -2.82721 -1.27027 -1.22606 -1.19699 -1.15171 -1.00319 -0.94705 -0.92340 -0.88809 -0.85548 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290.827101020 .620521020 .755611020 .785481020 .91176 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 -0.029916 -0.138249 0.236189 -0.140849 -0.035562 -0.009722 -0.172808 -0.126355 -0.378616 0.058978 -0.137526 -0.537832 0.572915 0.174630 0.174024 -0.348497 0.188105 0.219587 0.209182 -0.309055 0.194371 0.207550 -0.492013 0.171077 0.165836 0.170430 0.226710 -0.232034 0.179696 0.170085 0.172794 1.265515 -0.383620 -0.454965 -0.449918 -0.380138 -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 0.144714 0.035775 0.236189 0.047257 -0.035562 -0.009722 0.255960 -0.126355 -0.378616 0.460900 0.089184 -0.537832 0.572915 -0.348497 0.198287 -0.492013 0.290541 1.265515 -0.383620 -0.454965 -0.449918 -0.380138 0.00000 7.62524439e+00 2.31222758e+00 4.71176965e-01 3.64339112e+02 -7.29314559e+01 3.25867066e+02 -2.22480865e+01 6.12860360e+00 3.14550672e+02 -354.0752 -13.5689 -7.0793 0.0062 0.0064 0.0090 8.1940 16.6148 21.8137 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 -354.0752 15.2166 21.7156 25.1993 40.9847 57.2552 65.0420 83.4987 90.1268 92.5334 96.8798 102.2288 105.2608 147.3737 155.0989 161.9703 172.4302 188.8250 207.9602 214.0880 232.2622 232.6094 238.7958 248.7251 265.0550 277.8957 292.4480 330.2219 340.6760 363.7018 388.0636 418.6778 436.0389 462.3942 483.7973 513.9358 547.6151 582.1111 637.4974 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