Gaussian 16 GINC-C4-60 YHASHIM Title Card Required ES64L-G16RevA.03 15-Mar-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 120 120 C1[X(C14H18Br4O5Sn)] C1[X(C14H18Br4O5Sn)] RM062X GenECP FTS #p opt=(calcfc,ts,modredundant,noeigentest,maxstep=10) freq genecp scrf=(smd,solvent=ch2cl2) m062x 686.4728000000001 0 1 AuxInfo=1/1/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;39,32;35;36;37;38;34/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOHSn5BrBrBrBrCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s11;s32;s34;s34;s34;s34;s32;s39;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=YH_P05_J053_TS_eliminationOMe_toAcyloxocarbenium_diastereomer_fromJ050scan.log chk=YH_P05_J053_TS_eliminationOMe_toAcyloxocarbenium_diastereomer_fromJ050scan. nprocshared=16 mem=16GB #p opt=(calcfc,ts,modredundant,noeigentest,maxstep=10) freq genecp scr 1/5=1,8=10,10=4,11=1,18=120,26=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=10,10=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=10,11=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 37 38 39 40 41 42 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 16 1 118 79 79 79 79 12 1 1 1 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 15.9949146 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 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 1 0 3 3 3 3 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /share/apps/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 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 16 20 20 20 28 28 28 32 32 34 34 34 34 39 39 39 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 33 13 41 23 28 24 25 26 29 30 31 34 39 35 36 37 38 40 41 42 1.3848 1.3944 1.0839 1.3988 1.0836 1.395 1.3548 1.3992 1.0832 1.3912 1.5093 1.0833 1.535 1.0915 1.0925 1.4245 1.515 1.5276 1.3926 1.4655 1.106 1.0943 1.2556 2.7923 1.0916 1.5225 2.5808 1.1616 1.4189 1.0912 1.0911 1.0916 1.088 1.0942 1.0939 2.0314 1.4133 2.607 2.5441 2.5875 2.5476 1.0989 1.0949 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 10 10 10 12 12 32 11 11 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 11 34 32 32 32 35 35 35 36 36 37 32 32 32 40 40 41 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 41 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 33 32 33 33 13 41 41 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 34 39 39 36 37 38 36 37 38 37 38 38 40 41 42 41 42 42 39 120.6621 119.4758 119.8619 119.8458 121.6145 118.5388 119.8401 115.9384 124.2212 119.934 120.9493 119.1154 120.0515 119.6988 120.2477 119.6658 120.5915 119.7427 112.2837 110.5675 110.1819 107.9203 107.482 108.2618 106.4361 107.8202 113.3588 106.2812 113.3493 109.2195 116.0679 113.3495 114.2865 108.6554 105.5197 108.4503 106.2108 122.5618 100.5048 121.4496 88.8862 115.8634 83.5202 121.3809 94.0133 123.4366 111.721 134.5963 113.6304 117.8038 109.5222 108.0825 113.2235 109.135 108.0804 108.7343 105.9782 111.1432 111.2503 109.3514 109.3664 109.6651 119.0202 97.0162 120.8099 86.011 87.2687 92.633 92.0037 90.4434 91.4545 116.8635 122.2432 120.7382 112.6606 108.2444 111.8396 107.9864 108.3635 107.5542 119.6511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 32 32 34 34 35 35 36 36 -1 -2 178.0147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4144 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 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 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 10 10 32 32 33 33 10 10 12 12 33 33 11 11 41 41 11 13 3 3 3 11 11 11 39 39 39 11 11 11 34 34 34 32 40 42 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 32 32 32 32 32 32 32 32 32 32 32 32 39 39 39 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 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 32 32 32 32 32 32 13 13 13 13 41 41 28 28 28 34 34 34 34 34 34 39 39 39 39 39 39 41 41 41 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 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 12 32 33 12 32 33 12 32 33 13 41 13 41 13 41 34 39 34 39 34 39 8 23 8 23 39 39 29 30 31 36 37 38 36 37 38 40 41 42 40 41 42 12 12 12 -0.1571 -179.8149 179.6613 0.0035 0.1579 -179.8624 -179.6598 0.3199 -0.0488 -179.8697 179.6194 -0.2015 0.252 -179.3331 -179.9428 0.4721 -179.2487 0.9392 -0.2515 179.2413 179.3412 -1.166 0.0473 -179.9327 -179.4427 0.5774 -96.406 24.1868 143.8242 83.0857 -156.3215 -36.6841 -66.5071 179.7987 58.7692 171.3831 57.6889 -63.3406 54.8231 -58.8712 -179.9007 -177.1823 -62.4387 57.5357 160.4667 -22.4159 46.6691 -136.2135 -75.9522 101.1652 51.3002 -67.4914 171.9939 172.776 53.9844 -66.5303 -68.9377 172.2707 51.756 45.0515 -75.9143 165.6869 -11.4467 84.002 172.7908 114.3434 -150.2079 -61.419 -132.1981 -36.7494 52.0395 0.3315 133.9461 -101.4363 32.1782 176.3144 -50.0711 41.7144 172.8943 164.6626 -64.1575 -79.1491 52.0308 -19.2051 163.035 -139.2701 42.97 -31.9737 100.237 179.5048 60.8004 -61.7152 -72.6117 44.5695 165.2362 167.8187 -75.0 45.6667 -80.182 39.1561 157.4659 49.7956 169.1336 -72.5566 -23.6795 98.5647 -144.6844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 175 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00532 0.00113 0.00217 0.00412 0.00522 0.00592 0.00826 0.00882 0.01033 0.01308 0.01499 0.01558 0.01705 0.01781 0.01838 0.02015 0.02203 0.02409 0.02459 0.02528 0.02588 0.02790 0.02925 0.03186 0.03338 0.03372 0.03959 0.04151 0.04271 0.04421 0.04503 0.04704 0.04823 0.05192 0.05696 0.05734 0.06061 0.06286 0.06482 0.07122 0.07474 0.08100 0.08134 0.08587 0.08611 0.08686 0.08854 0.09613 0.09981 0.10212 0.10396 0.10494 0.11010 0.11380 0.11577 0.11692 0.11841 0.12246 0.12277 0.12399 0.12603 0.13045 0.13300 0.13448 0.14064 0.15271 0.15739 0.16454 0.17092 0.17924 0.18819 0.18853 0.18897 0.18966 0.19306 0.19648 0.20637 0.22584 0.23105 0.24747 0.25282 0.26518 0.27411 0.27856 0.28194 0.29269 0.29503 0.30610 0.31461 0.31827 0.32327 0.33152 0.33473 0.33645 0.33677 0.34466 0.34616 0.34698 0.34769 0.34931 0.34954 0.35259 0.35293 0.35485 0.35874 0.36204 0.36434 0.36529 0.37127 0.37408 0.38145 0.38464 0.40672 0.43191 0.47408 0.48566 0.51364 0.58297 0.58842 1.09915 1.196088751e-09 -5.71014945e-08 Linear search 1 2 0.00026147 0.00000005 0.00000002 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 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.61763 2.63511 2.04880 2.64311 2.04775 2.63593 2.56175 2.64432 2.04676 2.62941 2.85042 2.04732 2.89642 2.06204 2.06399 2.69327 2.86705 2.89195 2.63099 2.77330 2.09656 2.06348 2.37463 4.84887 2.06236 2.86080 4.77336 2.20011 2.68112 2.06233 2.06154 2.06369 2.05609 2.06792 2.06741 3.81516 2.69167 4.78137 4.91679 5.04885 4.77495 2.07197 2.06562 2.07087 2.10700 2.08509 2.09108 2.09136 2.12280 2.06899 2.09117 2.02422 2.16779 2.09391 2.11145 2.07778 2.09555 2.08630 2.10133 2.08736 2.10530 2.09052 1.96871 1.92377 1.92792 1.88080 1.86940 1.89057 1.86860 1.87651 1.97707 1.90190 1.95846 1.87879 2.01238 1.99957 1.98547 1.91321 1.79782 1.91514 1.84380 2.15626 1.51205 2.09822 1.36211 2.01627 2.00331 2.07156 1.89169 1.48742 1.96908 2.32252 1.98471 2.05568 1.91282 1.88636 1.97187 1.90495 1.88825 1.89877 1.84984 1.94108 1.94070 1.90864 1.90899 1.91332 2.09369 1.93050 2.00565 1.56488 1.46238 2.08662 1.62730 1.57744 2.04803 3.02726 1.61616 1.58096 1.95074 1.89224 1.94150 1.88563 1.90866 1.88291 1.89825 3.19218 2.14400 -0.00359 -3.13518 3.13158 -0.00001 -0.00203 3.13538 -3.13717 0.00024 0.00514 -3.13390 3.13704 -0.00201 -0.00111 -3.13267 3.13771 0.00616 3.12449 -0.01443 -0.00451 3.13312 3.12723 -0.01832 0.00607 -3.13138 -3.13152 0.01422 -1.74753 0.35555 2.44421 1.39008 -2.79002 -0.70137 -1.16880 3.07296 0.99942 2.98689 0.94545 -1.12808 0.95606 -1.08537 3.12428 -3.00100 -0.97636 1.10264 2.82811 -0.45024 0.80856 -2.46979 -1.31946 1.68538 0.90792 -1.16633 3.01492 3.02637 0.95211 -1.14982 -1.16430 3.04463 0.94269 0.75976 -1.30216 2.92133 -0.39000 0.88866 2.92808 1.77549 3.05415 -1.18962 -2.55054 -1.27187 0.76754 0.27035 1.92311 -1.08640 0.56635 -3.04017 -1.38741 0.71394 3.11227 2.90135 -0.98351 -1.41329 0.98505 -0.48815 2.76244 -2.37948 0.87110 -0.60823 1.46312 -3.13564 1.07486 -1.06274 -2.29114 0.85164 2.37245 1.62359 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2.63593 2.56175 2.64432 2.04676 2.62941 2.85041 2.04733 2.89642 2.06204 2.06398 2.69327 2.86705 2.89194 2.63097 2.77329 2.09656 2.06348 2.37464 4.84839 2.06237 2.86075 4.77253 2.20012 2.68112 2.06234 2.06154 2.06369 2.05609 2.06791 2.06742 3.81516 2.69167 4.78118 4.91670 5.04890 4.77502 2.07198 2.06563 2.07087 2.10700 2.08509 2.09108 2.09136 2.12280 2.06898 2.09117 2.02422 2.16779 2.09391 2.11147 2.07777 2.09555 2.08630 2.10133 2.08735 2.10531 2.09052 1.96871 1.92379 1.92790 1.88085 1.86935 1.89057 1.86853 1.87650 1.97714 1.90194 1.95845 1.87876 2.01242 1.99959 1.98547 1.91320 1.79779 1.91513 1.84382 2.15626 1.51214 2.09816 1.36227 2.01630 2.00321 2.07152 1.89151 1.48752 1.96909 2.32251 1.98471 2.05567 1.91284 1.88638 1.97184 1.90496 1.88826 1.89877 1.84984 1.94109 1.94068 1.90864 1.90900 1.91332 2.09377 1.93026 2.00566 1.56493 1.46217 2.08690 1.62737 1.57752 2.04803 3.02709 1.61618 1.58096 1.95074 1.89224 1.94150 1.88560 1.90866 1.88294 1.89839 3.19231 2.14371 -0.00360 -3.13514 3.13156 0.00001 -0.00205 3.13538 -3.13718 0.00025 0.00519 -3.13386 3.13705 -0.00200 -0.00118 -3.13267 3.13765 0.00616 3.12412 -0.01480 -0.00447 3.13313 3.12721 -0.01837 0.00607 -3.13139 -3.13150 0.01423 -1.74727 0.35590 2.44455 1.39032 -2.78970 -0.70104 -1.16886 3.07288 0.99934 2.98676 0.94531 -1.12822 0.95594 -1.08550 3.12415 -3.00077 -0.97616 1.10284 2.82804 -0.45032 0.80855 -2.46981 -1.31947 1.68536 0.90802 -1.16625 3.01501 3.02642 0.95215 -1.14977 -1.16422 3.04470 0.94278 0.75962 -1.30229 2.92118 -0.39015 0.88877 2.92811 1.77534 3.05426 -1.18959 -2.55068 -1.27176 0.76758 0.27069 1.92344 -1.08630 0.56646 -3.04001 -1.38726 0.71414 3.11227 2.90148 -0.98357 -1.41305 0.98508 -0.48840 2.76220 -2.37958 0.87102 -0.60826 1.46306 -3.13544 1.07506 -1.06254 -2.29140 0.85148 2.37213 1.62362 -1.51668 0.00397 -1.44683 0.62963 2.69731 0.99171 3.06817 -1.14733 -0.24704 1.87005 -2.35147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.001350 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.795387e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 16 20 20 20 28 28 28 32 32 34 34 34 34 39 39 39 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 33 13 41 23 28 24 25 26 29 30 31 34 39 35 36 37 38 40 41 42 1.3852 1.3944 1.0842 1.3987 1.0836 1.3949 1.3556 1.3993 1.0831 1.3914 1.5084 1.0834 1.5327 1.0912 1.0922 1.4252 1.5172 1.5304 1.3923 1.4676 1.1094 1.0919 1.2566 2.5659 1.0914 1.5139 2.526 1.1642 1.4188 1.0913 1.0909 1.0921 1.088 1.0943 1.094 2.0189 1.4244 2.5302 2.6019 2.6717 2.5268 1.0964 1.0931 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 10 10 10 12 12 32 11 11 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 11 34 32 32 32 35 35 35 36 36 37 32 32 32 40 40 41 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 41 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 33 32 33 33 13 41 41 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 34 39 39 36 37 38 36 37 38 37 38 38 40 41 42 41 42 42 39 120.7223 119.4669 119.8098 119.8261 121.6274 118.5441 119.8155 115.9794 124.205 119.9724 120.9774 119.0478 120.0659 119.5361 120.3976 119.5967 120.6251 119.7778 112.7985 110.2236 110.4617 107.7617 107.1089 108.3217 107.0627 107.5161 113.2777 108.9706 112.2113 107.6466 115.3006 114.5668 113.7589 109.6188 103.0073 109.7292 105.6417 123.5446 86.634 120.219 78.0434 115.5239 114.7813 118.6918 108.3856 85.2231 112.8201 133.0705 113.7154 117.7818 109.5967 108.0807 112.98 109.1458 108.1886 108.7915 105.9879 111.2158 111.1937 109.3571 109.3769 109.6254 119.9593 110.6094 114.9156 89.6611 83.7885 119.5546 93.2376 90.3809 117.3432 173.4492 92.5992 90.5824 111.7689 108.4175 111.24 108.0387 109.358 107.8829 108.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 32 34 35 36 -1 182.8987 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 10 10 32 32 33 33 10 10 12 12 33 33 11 11 41 41 11 13 3 3 3 11 11 11 39 39 39 11 11 11 34 34 34 32 40 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 32 32 32 32 32 32 32 32 32 32 32 32 39 39 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 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 32 32 32 32 32 32 13 13 13 13 41 41 28 28 28 34 34 34 34 34 34 39 39 39 39 39 39 41 41 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 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 12 32 33 12 32 33 12 32 33 13 41 13 41 13 41 34 39 34 39 34 39 8 23 8 23 39 39 29 30 31 36 37 38 36 37 38 40 41 42 40 41 42 12 12 -0.2057 -179.6324 179.4261 -0.0006 -0.1162 179.6442 -179.7467 0.0137 0.2947 -179.5593 179.7391 -0.115 -0.0639 -179.4885 179.7775 0.3529 179.0201 -0.8268 -0.2584 179.5145 179.1773 -1.0498 0.3479 -179.4146 -179.423 0.8145 -100.1261 20.3714 140.0426 79.646 -159.8565 -40.1853 -66.9671 176.0675 57.2625 171.1359 54.1705 -64.6344 54.7784 -62.187 179.008 -171.9446 -55.9414 63.1766 162.0387 -25.7969 46.3268 -141.5088 -75.5993 96.5651 52.0199 -66.826 172.742 173.398 54.5521 -65.8798 -66.7098 174.4443 54.0124 43.5312 -74.6085 167.3797 -22.3455 50.9166 167.7665 101.7279 174.9901 -68.16 -146.135 -72.8729 43.977 15.49 110.1861 -62.2464 32.4497 -174.1886 -79.4926 40.9059 178.3202 166.235 -56.3507 -80.9753 56.439 -27.9689 158.276 -136.3343 49.9106 -34.8488 83.8308 -179.6587 61.5851 -60.8908 -131.2726 48.7952 135.9314 93.0249 -86.9073 0.2289 -82.8995 36.0748 154.5427 56.827 175.8013 -65.7308 -14.1527 107.1485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 5 6 7 8 10 11 13 20 28 39 14 15 17 18 19 21 22 24 25 26 27 29 30 31 33 40 41 42 9 12 16 23 32 35 36 37 38 6-311G** 34 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 8 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 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 35 35 No pseudopotential on this center. 36 35 No pseudopotential on this center. 37 35 No pseudopotential on this center. 38 35 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 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 42 42 42 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 0 0 0 0 0 0 686.4728000000001 AuxInfo=1/1/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;39,32;35;36;37;38;34/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOHSn5BrBrBrBrCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s11;s32;s34;s34;s34;s34;s32;s39;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384763 0.000000 2.408759 1.398786 0.000000 2.782098 2.417574 1.395041 0.000000 2.408394 2.789268 2.419093 1.399215 0.000000 1.394435 2.414850 2.792055 2.417235 1.391240 0.000000 3.795121 4.298545 3.799151 2.515651 1.509330 2.515785 0.000000 4.529451 5.076010 4.617326 3.410881 2.528129 3.293537 1.535022 0.000000 4.256839 5.100845 5.024431 4.066663 2.932223 3.066622 2.371229 1.424455 0.000000 5.344160 6.167108 6.125778 5.243781 4.237811 4.301872 3.676450 2.389963 1.392626 0.000000 6.610292 7.369619 7.141875 6.087040 5.136506 5.451729 4.204912 2.787807 2.388446 1.465453 0.000000 6.849883 7.523865 7.111463 5.902631 5.013380 5.584721 3.811276 2.514098 2.712127 2.388470 1.255619 0.000000 5.930570 6.517320 5.988762 4.686389 3.830098 4.613989 2.464758 1.515033 2.352540 2.837893 2.426015 1.522511 0.000000 1.083931 2.137665 3.389165 3.866014 3.390632 2.150468 4.664442 5.310885 4.793139 5.764554 7.109875 7.475633 6.674963 0.000000 2.159823 1.083578 2.139860 3.389617 3.872634 3.405921 5.381867 6.124211 6.088425 7.081222 8.334057 8.549088 7.582084 2.486218 0.000000 3.610947 2.334516 1.354812 2.430537 3.687021 4.144428 4.945878 5.707765 6.238005 7.264814 8.223826 8.152322 7.026491 4.471110 2.523179 0.000000 3.865155 3.406145 2.161876 1.083194 2.146165 3.391852 2.698904 3.504993 4.475094 5.585115 6.208357 5.847614 4.569578 4.949057 4.290425 2.720784 0.000000 4.537739 4.792432 4.015011 2.634936 2.151001 3.385974 1.091450 2.139760 3.304751 4.494039 4.776463 4.136900 2.647159 5.487332 5.851148 4.963558 2.392676 0.000000 4.046557 4.791790 4.514396 3.345784 2.146924 2.685541 1.092461 2.134782 2.539282 3.854442 4.331879 3.929542 2.650743 4.753857 5.858344 5.730744 3.638366 1.769750 0.000000 4.907139 5.106274 4.428389 3.347383 3.040846 3.962454 2.559168 1.527610 2.467291 2.937328 3.286663 3.123181 2.480454 5.773237 6.064532 5.265521 3.217841 2.805620 3.474264 0.000000 5.457784 6.117605 6.049624 5.301349 4.517608 4.611644 4.194146 2.853747 2.104693 1.106026 2.058693 3.020792 3.506347 5.891045 6.952189 7.072302 5.621502 4.955638 4.595437 2.818374 0.000000 5.554368 6.539242 6.711016 5.942882 4.827421 4.591918 4.382287 3.300500 2.027742 1.094264 2.088057 3.140220 3.693550 5.776765 7.395105 7.908937 6.415071 5.298970 4.354784 3.985737 1.759677 0.000000 6.629883 7.164506 6.531303 5.160906 4.392416 5.288414 2.902926 2.473034 3.411654 3.961945 3.382872 2.255033 1.161609 7.411770 8.243708 7.509252 4.890964 2.713417 2.922064 3.354930 4.660460 4.744205 0.000000 5.355034 5.346733 4.415107 3.251693 3.276548 4.450177 2.735980 2.153672 3.387123 3.962678 4.108309 3.663454 2.786318 6.321059 6.295826 5.068850 2.773125 2.543416 3.733661 1.091173 3.886413 5.021288 3.329358 0.000000 4.194989 4.287801 3.702558 2.879807 2.744927 3.493438 2.840373 2.135149 2.664572 3.185604 3.917944 4.013398 3.414161 5.045105 5.174555 4.523816 2.977660 3.252293 3.797007 1.091126 2.848327 4.107600 4.329525 1.778135 0.000000 5.791363 6.027321 5.407168 4.405690 4.080253 4.871441 3.518517 2.200091 2.834669 2.765809 2.826777 2.798390 2.704084 6.579797 6.939089 6.181565 4.251499 3.764139 4.314388 1.091638 2.432453 3.840883 3.628232 1.766832 1.774079 0.000000 2.157625 3.397424 3.875304 3.397522 2.145767 1.083254 2.713412 3.310000 2.727078 3.911727 5.062227 5.274992 4.449150 2.485436 4.305745 5.227507 4.282004 3.718965 2.506577 4.284024 4.415218 3.996533 5.140389 4.908054 3.974484 5.075227 0.000000 4.783104 3.636412 2.375294 2.803105 4.201592 5.018043 5.147451 5.849095 6.654871 7.644350 8.399080 8.163736 6.995328 5.736156 3.939572 1.418873 2.506709 4.881701 6.037159 5.214925 7.433715 8.430304 7.343618 4.741318 4.654084 6.087373 6.078677 0.000000 5.607070 4.345618 3.249770 3.868061 5.261445 5.994929 6.235430 6.907687 7.695542 8.641763 9.405878 9.188446 8.047996 6.482654 4.409866 2.011668 3.585817 5.950489 7.119499 6.190543 8.364383 9.422178 8.386539 5.693937 5.593913 7.001937 7.069420 1.087990 0.000000 5.002447 3.995703 2.695329 2.787599 4.119202 5.060883 4.891703 5.332314 6.201170 7.060572 7.730842 7.503782 6.440274 5.994495 4.426714 2.080974 2.308618 4.618352 5.888217 4.472978 6.761878 7.916880 6.844282 3.956621 3.938927 5.245446 6.075657 1.094194 1.780431 0.000000 5.016116 4.008807 2.703141 2.789130 4.126076 5.072637 4.900084 5.794786 6.722630 7.815134 8.469148 8.091214 6.799326 6.008290 4.438834 2.082058 2.291502 4.460042 5.711322 5.344551 7.744787 8.620153 6.985086 4.751147 4.969238 6.285835 6.088172 1.093915 1.780368 1.788719 0.000000 7.684199 8.754099 8.768382 7.709245 6.459841 6.445898 5.414065 4.550514 3.849973 3.381835 2.792338 3.039314 3.859970 7.947537 9.725621 10.015202 7.972397 6.047333 4.936410 5.655897 4.348242 3.071613 4.300097 6.387566 6.252290 5.484593 5.657366 10.347086 11.413036 9.869044 10.251645 0.000000 7.559906 8.326533 8.130118 7.116389 6.196172 6.454717 5.295207 3.859589 3.399483 2.237913 1.091557 1.990940 3.402344 7.998069 9.255819 9.182005 7.223802 5.841518 5.405295 4.177868 2.546858 2.534954 4.239349 4.978661 4.772893 3.515646 6.028417 9.344830 10.324790 8.623530 9.460420 2.881092 0.000000 7.945573 9.170856 9.482998 8.636928 7.310342 6.908047 6.582663 5.844138 4.753855 4.215690 4.174561 4.808347 5.549358 7.933326 10.025271 10.786952 9.112219 7.409187 6.022095 6.945421 5.056164 3.392549 6.127168 7.825359 7.291114 6.812297 5.960171 11.348136 12.393211 10.950891 11.347723 2.031356 4.118537 0.000000 8.846471 10.157440 10.777830 10.196754 8.876527 8.120804 8.490941 7.884816 6.586455 6.059937 6.398586 7.230262 7.900710 8.515909 10.828378 12.085015 10.860935 9.445291 7.914927 8.910402 6.675761 5.011870 8.572889 9.885744 9.010583 8.813552 7.117532 12.873786 13.865853 12.567589 12.982106 4.635420 6.270588 2.606979 0.000000 5.693453 7.001012 7.464673 6.758096 5.378227 4.723213 4.957171 4.704775 3.530823 3.720071 4.358564 4.861546 4.915052 5.611630 7.826857 8.811364 7.405634 5.914031 4.278815 5.988802 4.638912 3.005561 5.549582 6.839212 6.116738 6.243565 3.679146 9.530147 10.563578 9.321853 9.500414 3.143239 4.877470 2.544124 3.705767 0.000000 8.589331 9.640866 9.877416 9.102603 7.968955 7.679780 7.346836 6.177389 5.093402 3.941669 3.780931 4.814193 5.995317 8.633493 10.433768 11.057639 9.509749 8.161234 7.150479 6.771973 4.275150 3.174023 6.811013 7.742632 7.044642 6.282728 6.941248 11.547411 12.523781 10.959956 11.742956 3.212580 3.171351 2.587506 3.687266 4.372297 0.000000 10.064346 11.309733 11.555876 10.598299 9.246292 8.943577 8.310448 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8.244997 7.139591 5.520286 6.816183 8.923990 8.603839 8.471808 6.134628 11.775125 12.836946 11.668696 11.482516 3.936134 6.334253 2.526796 4.319687 3.708183 3.695958 0.000000 7.684249 8.651131 8.460240 7.241410 6.048951 6.317079 4.736702 4.248377 4.092394 4.088467 3.344499 3.058001 3.253005 8.116006 9.696608 9.666149 7.333883 5.087104 4.107618 5.537118 5.101407 4.226111 3.283481 5.985295 6.299739 5.597089 5.638355 9.832543 10.916243 9.452665 9.506942 1.424370 3.704373 2.920223 5.250450 3.946069 3.712341 3.970124 0.000000 8.458665 9.496121 9.389774 8.210977 6.979092 7.126272 5.729237 5.124490 4.772728 4.512138 3.698132 3.649367 4.166988 8.798619 10.519176 10.621319 8.349112 6.143521 5.098356 6.350338 5.491982 4.444718 4.279165 6.878199 7.085083 6.283878 6.360692 10.836566 11.920878 10.436586 10.549878 2.095087 3.755256 3.088635 5.458273 4.603071 3.208221 3.647364 1.096439 0.000000 8.030496 8.870870 8.520544 7.228811 6.166553 6.645193 4.747462 4.118730 4.256078 4.179624 3.156230 2.525956 2.834671 8.573680 9.938353 9.647001 7.171178 4.916853 4.312812 5.224037 5.065336 4.544458 2.675031 5.545373 6.115948 5.188484 6.107061 9.667182 10.734773 9.198891 9.336423 2.051209 3.496137 3.883480 6.044543 4.738433 4.397849 5.055344 1.093080 1.771793 0.000000 7.806161 8.762615 8.560659 7.340115 6.163465 6.443646 4.854515 4.703908 4.665384 4.919031 4.320249 3.917327 3.758215 8.241253 9.806315 9.756753 7.417850 5.108674 4.068469 6.085880 5.965517 5.058963 3.543363 6.425959 6.828082 6.301164 5.775163 9.907674 10.987585 9.625110 9.474956 2.088224 4.774140 3.161878 5.583832 3.515203 4.489983 3.784549 1.095855 1.788749 1.769571 0.000000 C14H18Br4O5Sn 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 0 0 0 0 0 0 686.4728000000001 AuxInfo=1/1/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;39,32;35;36;37;38;34/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOHSn5BrBrBrBrCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s11;s32;s34;s34;s34;s34;s32;s39;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1783302 0.0696015 0.0641610 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= 600 600 600 600 600 MxSgAt= 42 MxSgA2= 42. 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= 620 620 620 620 620 MxSgAt= 42 MxSgA2= 42. 1 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12818 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 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= 600000000 NMat= 126 IRICut= 315 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 9.54D-02 9.92D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.86D-02 3.91D-02. 123 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 5.66D-04 3.65D-03. 123 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 6.33D-06 3.60D-04. 123 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 3.56D-08 3.34D-05. 123 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 1.61D-10 1.52D-06. 98 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 6.91D-13 7.69D-08. 27 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 2.88D-15 5.68D-09. 1 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 1.94D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 864 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 354.452 4.195 341.110 12.295 -21.634 293.863 7.36130107e+00 4.50394963e+00 2.00851327e+00 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 37 38 39 40 41 42 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 8 1 50 35 35 35 35 6 1 1 1 0.000003108 -0.000012635 -0.000002307 -0.000008503 0.000015983 -0.000007019 0.000014966 -0.000012128 0.000006380 0.000013625 0.000006692 0.000000356 -0.000015357 0.000009415 -0.000001093 -0.000001056 0.000016034 -0.000013906 0.000045556 -0.000038343 0.000011035 0.000018078 -0.000004504 -0.000012336 0.000048543 0.000014288 -0.000011513 -0.000138047 0.000083861 0.000017864 0.006754358 -0.002010665 0.005286597 -0.000020450 -0.000019303 0.000029524 0.000007193 -0.000002875 0.000054801 -0.000001633 0.000002987 -0.000023629 -0.000002802 0.000007837 -0.000009396 -0.000012397 0.000006872 0.000001129 0.000006696 -0.000012121 0.000021705 -0.000006371 -0.000040217 0.000023270 -0.000006998 0.000004406 -0.000003610 -0.000055488 0.000034180 0.000045718 0.000045889 -0.000059172 0.000006258 0.000061725 -0.000025650 -0.000054456 0.000034176 0.000009360 0.000023282 0.000001350 0.000012732 0.000004914 -0.000005391 0.000016559 0.000001718 0.000066154 0.000003406 0.000000520 -0.000015790 -0.000032293 -0.000022617 -0.000010792 0.000004633 0.000034723 -0.000003174 0.000009665 0.000030773 -0.000002613 0.000011991 0.000026817 -0.000004683 0.000000367 0.000022935 -0.006743411 0.002044821 -0.005285271 -0.000045864 0.000000517 0.000021346 -0.000018183 -0.000002627 -0.000043066 -0.000021569 0.000002860 -0.000053121 0.000027359 -0.000000119 0.000000193 0.000002657 0.000044969 -0.000045793 0.000026060 -0.000023662 -0.000012150 -0.000037093 -0.000061692 -0.000008844 0.000022477 0.000019432 -0.000018235 -0.000007303 0.000001374 0.000034598 -0.000015002 -0.000027233 -0.000078093 0.006754358 0.001110219 (Enter /share/apps/g16/l716.exe) Closed 1 1 1 -11220.5077762320 -11220.5077808583 -0.000004626341 -11220.5077811276 -0.000000269258 -11220.5077811392 -0.000000011607 -11220.5077811435 -0.000000004346 -11220.5077811441 -0.000000000588 -11220.5077811442 -0.000000000053 -11220.5077811 7 1.120308004426e+04 -3.584504212583e+04 8.885309803694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146582133 LenY= 2146139243 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 /share/apps/g16/l716.exe) PT532681.900S 2022-03-15T22:26:27.000 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 34 35 36 37 38 39 C C C C C C C C O C C O C O C O C O Sn Br Br Br Br C 0.002720 0.012107 0.171126 0.036460 -0.144702 0.061440 0.134291 -0.139343 -0.330460 0.368001 0.554360 -0.245882 0.564370 -0.381041 0.244145 -0.220053 0.245274 -0.719326 1.283598 -0.443814 -0.405453 -0.443975 -0.415159 0.211317 -0.00000 -485.32455 -485.31945 -485.29784 -485.29232 -63.31712 -63.31206 -63.29049 -63.28497 -57.14405 -57.14224 -57.14203 -57.13899 -57.13720 -57.13696 -57.11720 -57.11565 -57.11564 -57.11157 -57.11023 -57.11019 -19.77099 -19.69914 -19.67927 -19.64859 -19.62691 -10.74277 -10.73758 -10.65930 -10.64603 -10.60468 -10.58015 -10.57956 -10.55640 -10.55520 -10.55355 -10.54199 -10.54012 -10.53628 -10.53176 -9.00392 -8.99887 -8.97720 -8.97161 -6.83031 -6.82527 -6.82268 -6.82193 -6.81769 -6.81683 -6.80271 -6.79659 -6.79617 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0.15914 0.16168 0.16878 0.17238 0.17825 0.18583 0.19682 0.19992 0.20779 0.21029 0.22694 0.23331 0.25838 0.26498 0.27258 0.28670 0.29085 0.30075 0.30561 0.30898 0.31095 0.31929 0.32452 0.32804 0.33354 0.34109 0.34248 0.34601 0.35145 0.35633 0.35896 0.36285 0.36580 0.37443 0.37718 0.39326 0.39381 0.39844 0.40813 0.41675 0.41843 0.42962 0.43106 0.43159 0.44122 0.44472 0.45674 0.45850 0.46988 0.47404 0.48115 0.48540 0.49306 0.49660 0.50505 0.50854 0.51340 0.52261 0.53059 0.53305 0.53779 0.54254 0.54887 0.55546 0.55935 0.56401 0.57263 0.57700 0.58455 0.58567 0.59441 0.59912 0.60236 0.60761 0.60975 0.61492 0.61833 0.62756 0.63287 0.63722 0.63849 0.64590 0.65349 0.65436 0.65958 0.66211 0.66622 0.67099 0.67329 0.67840 0.68013 0.68155 0.68823 0.69288 0.69601 0.69757 0.70256 0.70655 0.71069 0.71311 0.71729 0.71979 0.72347 0.72693 0.73700 0.73932 0.74550 0.74994 0.75481 0.76099 0.77173 0.78254 0.79089 0.80305 0.80942 0.82227 0.82727 0.84106 0.84630 0.86920 0.87965 0.88260 0.88769 0.89742 0.90788 0.91403 0.92092 0.93113 0.94315 0.94741 0.95016 0.95875 0.96765 0.97579 0.99867 1.00228 1.00817 1.02127 1.02261 1.03528 1.05333 1.07650 1.08400 1.09566 1.10619 1.11955 1.12916 1.13948 1.14177 1.15369 1.15860 1.16746 1.18691 1.20541 1.21243 1.21579 1.23065 1.25595 1.26126 1.27208 1.29111 1.29784 1.34226 1.35506 1.36798 1.37936 1.39874 1.40202 1.42521 1.44434 1.46531 1.47290 1.47729 1.48765 1.49198 1.50349 1.50576 1.51173 1.51713 1.52591 1.52859 1.54090 1.55063 1.56168 1.56419 1.57211 1.57643 1.59003 1.59664 1.60317 1.61004 1.61161 1.61390 1.61990 1.63110 1.63595 1.64096 1.64388 1.65350 1.65919 1.66345 1.67701 1.68207 1.69149 1.70448 1.71188 1.71487 1.72003 1.72550 1.73056 1.74638 1.75695 1.76949 1.77482 1.78134 1.79249 1.79659 1.80585 1.81638 1.84523 1.85196 1.86775 1.89745 1.91011 1.92321 1.93442 1.93606 1.93776 1.94545 1.94792 1.95477 1.95612 1.96482 1.96537 1.96801 1.98034 1.98487 1.98694 1.99904 2.00139 2.00609 2.01425 2.01720 2.02117 2.03163 2.03677 2.04502 2.05701 2.06356 2.07477 2.08441 2.09829 2.12066 2.12415 2.13422 2.14112 2.15373 2.16014 2.17039 2.18261 2.20999 2.22055 2.24014 2.27696 2.30948 2.32082 2.35259 2.35651 2.36022 2.37051 2.38236 2.40097 2.40601 2.41935 2.43996 2.44169 2.45194 2.46811 2.47769 2.49199 2.49729 2.50758 2.51871 2.52209 2.53406 2.55498 2.56113 2.56876 2.58865 2.60447 2.61880 2.62934 2.63249 2.64488 2.64817 2.65316 2.66081 2.66732 2.67851 2.69585 2.71164 2.72754 2.74167 2.76476 2.77462 2.77904 2.78422 2.82496 2.83728 2.83829 2.85220 2.86090 2.86851 2.88755 2.90428 2.91939 2.93753 2.94624 2.95113 2.95853 2.97140 2.99762 3.00452 3.00989 3.04232 3.06095 3.07921 3.10277 3.11853 3.12023 3.13559 3.14014 3.16920 3.18662 3.19876 3.21773 3.25181 3.25885 3.26178 3.29745 3.31363 3.31645 3.37316 3.39516 3.40239 3.44312 3.46135 3.46322 3.53824 3.55002 3.55359 3.60885 3.65882 3.67314 3.71211 3.76832 3.81499 3.81675 3.82201 3.83732 3.85102 3.85661 3.87534 3.89982 3.93530 4.03515 4.05307 4.07082 4.11574 4.12405 4.14607 4.17067 4.18010 4.21136 4.23646 4.28609 4.29340 4.29358 4.29553 4.29934 4.29992 4.30924 4.31804 4.32211 4.32570 4.32934 4.34024 4.34432 4.35923 4.36821 4.37200 4.39242 4.39300 4.40274 4.41213 4.41703 4.43179 4.87252 4.94307 5.02687 5.03087 5.08464 5.11686 5.16164 5.21913 5.27913 5.40286 5.42141 5.59660 5.61883 5.80549 5.84514 5.86972 6.63621 6.69723 6.73914 6.84605 7.55839 7.56920 7.57480 7.58029 7.58978 7.61229 7.61840 7.62635 7.63711 7.63895 7.64544 7.65714 14.43747 23.61824 23.75222 23.81891 23.87978 23.89603 23.94621 23.95935 23.96325 24.00409 24.01167 24.04784 24.15762 24.18316 24.26774 48.20790 48.25167 48.28644 48.38274 49.91816 49.96802 50.01838 50.03923 50.05883 290.72225 290.72407 290.72900 290.74093 290.74265 290.76785 290.77344 290.78388 290.79541 290.80152 290.80565 290.817921020 .714251020 .773391020 .82018 1020.93446 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 37 38 39 40 41 42 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 O H Sn Br Br Br Br C H H H -0.162210 -0.147471 0.169192 -0.140054 -0.139087 -0.075579 -0.296846 -0.105557 -0.330053 -0.137063 0.300079 -0.236468 0.545507 0.152299 0.156799 -0.382274 0.175298 0.201574 0.209312 -0.320204 0.260310 0.216444 -0.233147 0.192040 0.200358 0.168407 0.146976 -0.228654 0.166818 0.150533 0.155264 -0.741712 0.262564 1.310633 -0.378070 -0.463780 -0.517151 -0.374227 -0.203247 0.156328 0.152493 0.163626 -0.00000 4.39578710e+00 5.68419243e+00 7.96578095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.1730 14.4478 2.0247 18.3759 -205.2361 -181.7967 -210.7624 16.3944 0.0229 4.2145 -5.9711 17.4684 -11.4973 16.3944 0.0229 4.2145 -62.4468 39.4555 18.9044 -85.9956 69.5848 -90.1118 -90.7385 -6.3786 66.0946 9.3746 -12136.6477 -3458.5612 -2251.7749 709.3724 -509.8637 147.9161 189.5821 8.1145 101.0026 -2835.2404 -2592.4804 -963.3733 -91.3932 67.8318 10.9189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -11220.5077811 7.165E-9 6.576E-6 -4.2218551,5.1665223,-0.9446672,-10.6801907,5.8390679,-10.8739858 C01 [X(C14H18Br4O5Sn1)] -4.4012349 4.5363384 -3.5097421 0.000002795 -0.000002368 0.000001018 0.000003783 -0.000002962 -0.000004014 0.000001302 -0.000003635 -0.000006608 -0.000000384 -0.000000238 -0.000010241 -0.000002107 0.000000313 0.000000945 0.000002067 -0.000000455 0.000001256 -0.000002301 0.000000770 -0.000004294 -0.000003751 -0.000001668 -0.000004755 0.000001001 0.000002839 0.000003070 0.000003037 -0.000002607 0.000000402 0.000010025 -0.000000365 0.000009615 -0.000011172 0.000000405 -0.000001713 0.000001107 -0.000003778 0.000000882 0.000005103 -0.000001416 0.000003948 0.000005119 -0.000004425 -0.000002889 0.000001640 -0.000005747 -0.000009741 -0.000002001 -0.000001772 -0.000008461 -0.000003241 0.000000660 -0.000002169 -0.000003721 0.000001919 -0.000002346 0.000002771 -0.000003052 -0.000005516 0.000007049 -0.000003383 0.000002658 0.000009062 -0.000001738 0.000006701 -0.000006928 0.000005786 -0.000004779 -0.000001297 -0.000004950 -0.000007339 0.000004951 -0.000004692 -0.000006190 0.000004733 -0.000000594 -0.000003410 0.000002219 0.000000760 0.000004015 -0.000001580 -0.000005445 -0.000014206 -0.000000404 -0.000006806 -0.000016630 0.000000502 -0.000006700 -0.000013956 -0.000003267 -0.000004151 -0.000012666 -0.000011944 -0.000006879 0.000000906 0.000006896 -0.000001574 0.000003632 -0.000003482 0.000009930 0.000020231 0.000007683 0.000010195 0.000019629 0.000000413 0.000006193 0.000006369 -0.000007850 0.000014999 0.000018388 0.000001917 -0.000001681 0.000019284 -0.000005705 0.000002765 0.000002327 -0.000002789 0.000009721 0.000008383 -0.000003352 0.000009121 0.000000657 -0.000007900 0.000006703 0.000007602 686.4728000000001 AuxInfo=1/1/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;39,32;35;36;37;38;34/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOHSn5BrBrBrBrCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s11;s32;s34;s34;s34;s34;s32;s39;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C4-60 YHASHIM Title Card Required ES64L-G16RevA.03 120 C1[X(C14H18Br4O5Sn)] 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 0 0 0 0 0 0 686.4728000000001 AuxInfo=1/1/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;39,32;35;36;37;38;34/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOHSn5BrBrBrBrCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s11;s32;s34;s34;s34;s34;s32;s39;s39;s39;/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 37 38 39 40 41 42 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 16 1 118 79 79 79 79 12 1 1 1 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 15.9949146 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 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 1 0 3 3 3 3 0 1 1 1 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 5.6000000 1.0000000 5500.0000000 24.5000000 24.5000000 24.5000000 24.5000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /share/apps/g16/l101.exe) Structure from the checkpoint file: "YH_P05_J053_TS_eliminationOMe_toAcyloxocarbenium_diastereomer_fromJ050scan.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 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 16 20 20 20 28 28 28 32 32 34 34 34 34 39 39 39 2 6 14 3 15 4 16 5 17 6 7 27 8 18 19 9 13 20 10 11 21 22 12 32 33 13 41 23 28 24 25 26 29 30 31 34 39 35 36 37 38 40 41 42 1.3852 1.3944 1.0842 1.3987 1.0836 1.3949 1.3556 1.3993 1.0831 1.3914 1.5084 1.0834 1.5327 1.0912 1.0922 1.4252 1.5172 1.5304 1.3923 1.4676 1.1094 1.0919 1.2566 2.5659 1.0914 1.5139 2.526 1.1642 1.4188 1.0913 1.0909 1.0921 1.088 1.0943 1.094 2.0189 1.4244 2.5302 2.6019 2.6717 2.5268 1.0964 1.0931 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 10 10 10 12 12 32 11 11 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 11 34 32 32 32 35 35 35 36 36 37 32 32 32 40 40 41 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 41 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 27 27 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 32 33 32 33 33 13 41 41 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 34 39 39 36 37 38 36 37 38 37 38 38 40 41 42 41 42 42 39 120.7223 119.4669 119.8098 119.8261 121.6274 118.5441 119.8155 115.9794 124.205 119.9724 120.9774 119.0478 120.0659 119.5361 120.3976 119.5967 120.6251 119.7778 112.7985 110.2236 110.4617 107.7617 107.1089 108.3217 107.0627 107.5161 113.2777 108.9706 112.2113 107.6466 115.3006 114.5668 113.7589 109.6188 103.0073 109.7292 105.6417 123.5446 86.634 120.219 78.0434 115.5239 114.7813 118.6918 108.3856 85.2231 112.8201 133.0705 113.7154 117.7818 109.5967 108.0807 112.98 109.1458 108.1886 108.7915 105.9879 111.2158 111.1937 109.3571 109.3769 109.6254 119.9593 110.6094 114.9156 89.6611 83.7885 119.5546 93.2376 90.3809 117.3432 173.4492 92.5992 90.5824 111.7689 108.4175 111.24 108.0387 109.358 107.8829 108.7616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 32 32 34 34 35 35 36 36 -1 -2 182.8987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 122.842 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 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 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 10 10 32 32 33 33 10 10 12 12 33 33 11 11 41 41 11 13 3 3 3 11 11 11 39 39 39 11 11 11 34 34 34 32 40 42 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 32 32 32 32 32 32 32 32 32 32 32 32 39 39 39 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 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 32 32 32 32 32 32 13 13 13 13 41 41 28 28 28 34 34 34 34 34 34 39 39 39 39 39 39 41 41 41 3 15 3 15 5 27 5 27 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 27 1 27 8 18 19 8 18 19 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 12 32 33 12 32 33 12 32 33 13 41 13 41 13 41 34 39 34 39 34 39 8 23 8 23 39 39 29 30 31 36 37 38 36 37 38 40 41 42 40 41 42 12 12 12 -0.2057 -179.6324 179.4261 -0.0006 -0.1162 179.6442 -179.7467 0.0137 0.2947 -179.5593 179.7391 -0.115 -0.0639 -179.4885 179.7775 0.3529 179.0201 -0.8268 -0.2584 179.5145 179.1773 -1.0498 0.3479 -179.4146 -179.423 0.8145 -100.1261 20.3714 140.0426 79.646 -159.8565 -40.1853 -66.9671 176.0675 57.2625 171.1359 54.1705 -64.6344 54.7784 -62.187 179.008 -171.9446 -55.9414 63.1766 162.0387 -25.7969 46.3268 -141.5088 -75.5993 96.5651 52.0199 -66.826 172.742 173.398 54.5521 -65.8798 -66.7098 174.4443 54.0124 43.5312 -74.6085 167.3797 -22.3455 50.9166 167.7665 101.7279 174.9901 -68.16 -146.135 -72.8729 43.977 15.49 110.1861 -62.2464 32.4497 -174.1886 -79.4926 40.9059 178.3202 166.235 -56.3507 -80.9753 56.439 -27.9689 158.276 -136.3343 49.9106 -34.8488 83.8308 -179.6587 61.5851 -60.8908 -131.2726 48.7952 135.9314 93.0249 -86.9073 0.2289 -82.8995 36.0748 154.5427 56.827 175.8013 -65.7308 -14.1527 107.1485 -134.7275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00476 0.00096 0.00180 0.00269 0.00332 0.00451 0.00543 0.00596 0.00630 0.01042 0.01197 0.01520 0.01661 0.01742 0.01803 0.01963 0.02013 0.02196 0.02352 0.02404 0.02506 0.02531 0.02778 0.02911 0.03263 0.03356 0.03478 0.03664 0.03920 0.04243 0.04282 0.04337 0.04548 0.04607 0.04902 0.05131 0.05528 0.05884 0.06268 0.06591 0.06927 0.07186 0.07743 0.08074 0.08162 0.08288 0.08631 0.08693 0.09233 0.09761 0.10265 0.10502 0.10547 0.10786 0.11322 0.11492 0.11610 0.11686 0.11887 0.12137 0.12314 0.12330 0.12624 0.12666 0.13446 0.13616 0.15072 0.15622 0.17121 0.17823 0.17927 0.18669 0.18894 0.18979 0.19289 0.19586 0.19733 0.20596 0.20963 0.22810 0.22882 0.24879 0.26363 0.27384 0.28185 0.28960 0.29571 0.30377 0.31675 0.31873 0.32484 0.33086 0.33381 0.33496 0.33654 0.34546 0.34575 0.34742 0.34817 0.34930 0.35040 0.35249 0.35282 0.35689 0.35771 0.36085 0.36334 0.36513 0.37071 0.37457 0.38081 0.39336 0.40481 0.43266 0.47425 0.48641 0.51321 0.57947 0.59041 1.08493 R24 D80 D103 A45 A63 1 0.48525 0.21877 -0.20141 0.19994 -0.19811 D104 D102 A46 D73 D70 Angle between quadratic step and forces= 73.30 degrees. 1 2 0.00072990 0.00000028 0.00000020 0.00000007 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 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.61763 2.63511 2.04880 2.64311 2.04775 2.63593 2.56175 2.64432 2.04676 2.62941 2.85042 2.04732 2.89642 2.06204 2.06399 2.69327 2.86705 2.89195 2.63099 2.77330 2.09656 2.06348 2.37463 4.84887 2.06236 2.86080 4.77336 2.20011 2.68112 2.06233 2.06154 2.06369 2.05609 2.06792 2.06741 3.81516 2.69167 4.78137 4.91679 5.04885 4.77495 2.07197 2.06562 2.07087 2.10700 2.08509 2.09108 2.09136 2.12280 2.06899 2.09117 2.02422 2.16779 2.09391 2.11145 2.07778 2.09555 2.08630 2.10133 2.08736 2.10530 2.09052 1.96871 1.92377 1.92792 1.88080 1.86940 1.89057 1.86860 1.87651 1.97707 1.90190 1.95846 1.87879 2.01238 1.99957 1.98547 1.91321 1.79782 1.91514 1.84380 2.15626 1.51205 2.09822 1.36211 2.01627 2.00331 2.07156 1.89169 1.48742 1.96908 2.32252 1.98471 2.05568 1.91282 1.88636 1.97187 1.90495 1.88825 1.89877 1.84984 1.94108 1.94070 1.90864 1.90899 1.91332 2.09369 1.93050 2.00565 1.56488 1.46238 2.08662 1.62730 1.57744 2.04803 3.02726 1.61616 1.58096 1.95074 1.89224 1.94150 1.88563 1.90866 1.88291 1.89825 3.19218 2.14400 -0.00359 -3.13518 3.13158 -0.00001 -0.00203 3.13538 -3.13717 0.00024 0.00514 -3.13390 3.13704 -0.00201 -0.00111 -3.13267 3.13771 0.00616 3.12449 -0.01443 -0.00451 3.13312 3.12723 -0.01832 0.00607 -3.13138 -3.13152 0.01422 -1.74753 0.35555 2.44421 1.39008 -2.79002 -0.70137 -1.16880 3.07296 0.99942 2.98689 0.94545 -1.12808 0.95606 -1.08537 3.12428 -3.00100 -0.97636 1.10264 2.82811 -0.45024 0.80856 -2.46979 -1.31946 1.68538 0.90792 -1.16633 3.01492 3.02637 0.95211 -1.14982 -1.16430 3.04463 0.94269 0.75976 -1.30216 2.92133 -0.39000 0.88866 2.92808 1.77549 3.05415 -1.18962 -2.55054 -1.27187 0.76754 0.27035 1.92311 -1.08640 0.56635 -3.04017 -1.38741 0.71394 3.11227 2.90135 -0.98351 -1.41329 0.98505 -0.48815 2.76244 -2.37948 0.87110 -0.60823 1.46312 -3.13564 1.07486 -1.06274 -2.29114 0.85164 2.37245 1.62359 -1.51682 0.00400 -1.44687 0.62962 2.69728 0.99182 3.06831 -1.14722 -0.24701 1.87009 -2.35144 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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2.76209 -2.37901 0.87148 -0.60848 1.46299 -3.13559 1.07490 -1.06270 -2.29158 0.85153 2.37194 1.62364 -1.51643 0.00398 -1.44699 0.62949 2.69716 0.99145 3.06793 -1.14758 -0.24669 1.87044 -2.35108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.003534 0.000730 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.019216e-08 PCM SMD-Coulomb. 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4.609722 4.684835 4.203715 2.826863 2.100928 1.109449 2.029177 2.922622 3.421097 5.997755 7.159028 7.316507 5.787222 4.942097 4.584739 2.803688 0.000000 5.616891 6.643957 6.833332 6.043138 4.880754 4.622510 4.394618 3.303346 2.037555 1.091949 2.104289 3.216335 3.722359 5.820451 7.510881 8.057335 6.521280 5.300547 4.352799 3.988259 1.753996 0.000000 6.628334 7.126345 6.458994 5.082576 4.362037 5.300791 2.883373 2.463695 3.469591 3.955042 3.349435 2.250559 1.164247 7.431197 8.203468 7.412604 4.775567 2.629709 2.963223 3.292533 4.572575 4.805316 0.000000 5.307867 5.325205 4.431880 3.285849 3.268274 4.405103 2.741948 2.157158 3.379814 3.968070 4.142701 3.609775 2.743008 6.259390 6.273098 5.110015 2.862010 2.558487 3.740577 1.091341 3.855676 5.020283 3.220221 0.000000 4.125103 4.275360 3.758060 2.951274 2.733077 3.414643 2.834164 2.137375 2.650710 3.242369 4.011783 4.022105 3.402051 4.948868 5.164135 4.621114 3.108850 3.256378 3.785506 1.090922 2.919120 4.130342 4.273412 1.778225 0.000000 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4.009108 2.702003 2.787400 4.124658 5.074223 4.889092 5.416000 6.325946 7.281453 7.931018 7.561253 6.441117 6.012522 4.441818 2.081856 2.295647 4.563930 5.865077 4.618183 7.060030 8.124996 6.703898 4.048681 4.142397 5.426068 6.091126 1.094294 1.780611 0.000000 5.000557 3.995891 2.696729 2.788321 4.119398 5.059964 4.892503 5.861187 6.798921 7.961472 8.591282 8.124472 6.794766 5.990501 4.425329 2.081384 2.303316 4.435467 5.661100 5.489719 7.971399 8.749591 6.860670 4.893954 5.146823 6.456404 6.073363 1.094029 1.780612 1.788456 0.000000 6.391896 7.409088 7.327653 6.194369 4.926387 5.052382 3.772536 3.211047 2.769254 2.880185 2.565911 2.612846 2.658563 6.787364 8.433369 8.580495 6.432337 4.370235 3.186753 4.573129 3.962413 2.984626 3.134477 5.191010 5.184247 4.713334 4.334251 8.881343 9.966485 8.519278 8.659227 0.000000 7.603201 8.433975 8.269373 7.225129 6.229171 6.453200 5.268739 3.870089 3.400625 2.226438 1.091354 1.987945 3.369891 8.017545 9.382356 9.368176 7.352423 5.804268 5.318611 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8.365229 9.402944 8.417481 7.966664 3.283817 6.284978 2.601853 3.730295 0.000000 7.822787 9.029773 9.312104 8.446823 7.130153 6.766400 6.385720 5.532540 4.433269 3.699840 3.644804 4.549916 5.329539 7.843158 9.896398 10.610936 8.902964 7.207368 5.907879 6.545030 4.470672 2.892279 6.064645 7.450208 6.888525 6.340739 5.842060 11.158218 12.205967 10.758889 11.149782 3.169680 3.402663 2.671736 3.691873 5.264976 0.000000 8.211475 9.497025 9.849907 8.994038 7.613511 7.157269 6.868739 6.802922 5.982428 6.089054 6.121013 6.474187 6.535121 8.149283 10.353543 11.187717 9.486563 7.566686 5.921384 8.244997 7.139591 5.520286 6.816183 8.923990 8.603839 8.471808 6.134628 11.775125 12.836946 11.668696 11.482516 3.936134 6.334253 2.526796 4.319687 3.708183 3.695958 0.000000 7.684249 8.651131 8.460240 7.241410 6.048951 6.317079 4.736702 4.248377 4.092394 4.088467 3.344499 3.058001 3.253005 8.116006 9.696608 9.666149 7.333883 5.087104 4.107618 5.537118 5.101407 4.226111 3.283481 5.985295 6.299739 5.597089 5.638355 9.832543 10.916243 9.452665 9.506942 1.424370 3.704373 2.920223 5.250450 3.946069 3.712341 3.970124 0.000000 8.458665 9.496121 9.389774 8.210977 6.979092 7.126272 5.729237 5.124490 4.772728 4.512138 3.698132 3.649367 4.166988 8.798619 10.519176 10.621319 8.349112 6.143521 5.098356 6.350338 5.491982 4.444718 4.279165 6.878199 7.085083 6.283878 6.360692 10.836566 11.920878 10.436586 10.549878 2.095087 3.755256 3.088635 5.458273 4.603071 3.208221 3.647364 1.096439 0.000000 8.030496 8.870870 8.520544 7.228811 6.166553 6.645193 4.747462 4.118730 4.256078 4.179624 3.156230 2.525956 2.834671 8.573680 9.938353 9.647001 7.171178 4.916853 4.312812 5.224037 5.065336 4.544458 2.675031 5.545373 6.115948 5.188484 6.107061 9.667182 10.734773 9.198891 9.336423 2.051209 3.496137 3.883480 6.044543 4.738433 4.397849 5.055344 1.093080 1.771793 0.000000 7.806161 8.762615 8.560659 7.340115 6.163465 6.443646 4.854515 4.703908 4.665384 4.919031 4.320249 3.917327 3.758215 8.241253 9.806315 9.756753 7.417850 5.108674 4.068469 6.085880 5.965517 5.058963 3.543363 6.425959 6.828082 6.301164 5.775163 9.907674 10.987585 9.625110 9.474956 2.088224 4.774140 3.161878 5.583832 3.515203 4.489983 3.784549 1.095855 1.788749 1.769571 0.000000 C14H18Br4O5Sn 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 0 0 0 0 0 0 686.4728000000001 AuxInfo=1/1/N:20,28,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9;39,32;35;36;37;38;34/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHOHSn5BrBrBrBrCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s6;s16;s28;s28;s28;;s11;s32;s34;s34;s34;s34;s32;s39;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1783302 0.0696015 0.0641610 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= 620 620 620 620 620 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -11220.5077811442 -11220.5077811 1 1.120308004394e+04 -3.584504212070e+04 8.885309798883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146582133 LenY= 2146139243 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12741 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 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= 650000000 NMat= 126 IRICut= 315 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.85D+02 4.71D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.64D+01 5.37D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 4.61D-01 1.34D-01. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 1.26D-02 1.88D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.02D-04 1.78D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 4.83D-07 9.93D-05. 107 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 1.88D-09 6.02D-06. 23 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 6.76D-12 2.76D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 2.54D-14 1.81D-08. 2 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 4.94D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 891 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.530 -13.072 310.942 -2.960 -21.574 311.609 361.085 -10.773 307.813 -1.487 -22.242 327.715 (Enter /share/apps/g16/l716.exe) PT33403.699S 2022-03-15T23:02:19.000 -485.32455 -485.31945 -485.29784 -485.29232 -63.31712 -63.31206 -63.29049 -63.28497 -57.14405 -57.14224 -57.14203 -57.13899 -57.13720 -57.13696 -57.11720 -57.11565 -57.11564 -57.11157 -57.11023 -57.11019 -19.77099 -19.69914 -19.67927 -19.64858 -19.62691 -10.74278 -10.73758 -10.65930 -10.64603 -10.60468 -10.58015 -10.57956 -10.55640 -10.55520 -10.55355 -10.54199 -10.54012 -10.53628 -10.53176 -9.00392 -8.99887 -8.97720 -8.97161 -6.83031 -6.82527 -6.82268 -6.82193 -6.81769 -6.81683 -6.80271 -6.79659 -6.79617 -6.79610 -6.79097 -6.79074 -2.86170 -2.85946 -2.85878 -2.85667 -2.85447 -2.85369 -2.85216 -2.85213 -2.84711 -2.84708 -2.83419 -2.83210 -2.83205 -2.82811 -2.82637 -2.82636 -2.82635 -2.82618 -2.82130 -2.82130 -1.33387 -1.26091 -1.22318 -1.19193 -1.11773 -0.97411 -0.95209 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1.27208 1.29111 1.29784 1.34226 1.35506 1.36798 1.37936 1.39874 1.40202 1.42521 1.44434 1.46531 1.47290 1.47729 1.48765 1.49198 1.50349 1.50576 1.51173 1.51713 1.52591 1.52859 1.54090 1.55063 1.56168 1.56419 1.57211 1.57643 1.59003 1.59664 1.60317 1.61004 1.61161 1.61390 1.61990 1.63110 1.63595 1.64096 1.64388 1.65350 1.65919 1.66345 1.67701 1.68207 1.69149 1.70448 1.71188 1.71487 1.72003 1.72550 1.73056 1.74638 1.75695 1.76949 1.77482 1.78134 1.79249 1.79659 1.80585 1.81638 1.84523 1.85196 1.86775 1.89745 1.91011 1.92321 1.93442 1.93606 1.93776 1.94545 1.94792 1.95477 1.95612 1.96482 1.96537 1.96801 1.98034 1.98487 1.98694 1.99904 2.00139 2.00609 2.01425 2.01720 2.02117 2.03163 2.03677 2.04502 2.05701 2.06356 2.07477 2.08441 2.09829 2.12066 2.12415 2.13422 2.14112 2.15373 2.16014 2.17039 2.18261 2.20999 2.22055 2.24014 2.27696 2.30948 2.32082 2.35259 2.35651 2.36022 2.37051 2.38236 2.40097 2.40601 2.41935 2.43996 2.44169 2.45194 2.46811 2.47769 2.49199 2.49729 2.50758 2.51871 2.52209 2.53406 2.55498 2.56112 2.56876 2.58865 2.60447 2.61880 2.62934 2.63249 2.64488 2.64817 2.65316 2.66081 2.66732 2.67851 2.69585 2.71164 2.72754 2.74167 2.76476 2.77462 2.77904 2.78422 2.82496 2.83728 2.83829 2.85220 2.86090 2.86851 2.88755 2.90428 2.91939 2.93753 2.94624 2.95113 2.95853 2.97140 2.99762 3.00452 3.00989 3.04232 3.06095 3.07921 3.10277 3.11853 3.12023 3.13559 3.14014 3.16920 3.18662 3.19876 3.21773 3.25181 3.25885 3.26178 3.29745 3.31363 3.31645 3.37316 3.39516 3.40239 3.44312 3.46135 3.46322 3.53824 3.55002 3.55359 3.60885 3.65882 3.67314 3.71211 3.76832 3.81499 3.81675 3.82201 3.83732 3.85102 3.85661 3.87534 3.89982 3.93530 4.03515 4.05307 4.07082 4.11574 4.12405 4.14607 4.17067 4.18010 4.21136 4.23646 4.28609 4.29340 4.29358 4.29553 4.29934 4.29992 4.30924 4.31804 4.32211 4.32570 4.32934 4.34024 4.34432 4.35923 4.36821 4.37200 4.39242 4.39300 4.40274 4.41213 4.41703 4.43179 4.87252 4.94307 5.02687 5.03088 5.08464 5.11686 5.16164 5.21913 5.27913 5.40286 5.42141 5.59660 5.61883 5.80549 5.84514 5.86972 6.63621 6.69723 6.73914 6.84605 7.55839 7.56920 7.57480 7.58029 7.58978 7.61229 7.61840 7.62635 7.63711 7.63895 7.64544 7.65714 14.43747 23.61824 23.75222 23.81891 23.87978 23.89603 23.94621 23.95935 23.96325 24.00409 24.01167 24.04784 24.15762 24.18316 24.26774 48.20790 48.25167 48.28644 48.38274 49.91816 49.96801 50.01838 50.03923 50.05883 290.72225 290.72407 290.72900 290.74093 290.74265 290.76785 290.77344 290.78388 290.79541 290.80152 290.80565 290.817921020 .714251020 .773391020 .82018 1020.93446 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 37 38 39 40 41 42 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 O H Sn Br Br Br Br C H H H -0.162210 -0.147471 0.169191 -0.140055 -0.139087 -0.075578 -0.296846 -0.105557 -0.330053 -0.137063 0.300081 -0.236469 0.545505 0.152299 0.156800 -0.382272 0.175299 0.201574 0.209312 -0.320204 0.260310 0.216443 -0.233145 0.192040 0.200358 0.168407 0.146976 -0.228654 0.166818 0.150533 0.155264 -0.741713 0.262564 1.310633 -0.378070 -0.463780 -0.517151 -0.374227 -0.203247 0.156328 0.152493 0.163626 -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 34 35 36 37 38 39 C C C C C C C C O C C O C O C O C O Sn Br Br Br Br C -0.009911 0.009328 0.169191 0.035243 -0.139087 0.071398 0.114040 -0.105557 -0.330053 0.339691 0.562645 -0.236469 0.545505 -0.382272 0.240601 -0.233145 0.243960 -0.741713 1.310633 -0.378070 -0.463780 -0.517151 -0.374227 0.269200 0.00000 4.39578505e+00 5.68418916e+00 7.96579856e-01 3.90529758e+02 -1.30720783e+01 3.10942463e+02 -2.96005261e+00 -2.15741844e+01 3.11608621e+02 -52.3622 -13.5180 -1.3463 -0.0079 -0.0059 -0.0054 9.5098 19.8474 27.6961 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.2456 18.3020 27.6891 28.9412 34.6728 48.7427 52.0193 67.1845 73.0413 80.4456 84.8111 91.2658 95.7228 100.6800 105.3931 109.4333 134.3841 149.0545 157.1285 173.1999 185.1494 191.9664 209.7018 210.5567 222.7349 232.0421 240.8620 245.1443 256.8450 262.9372 283.8800 289.8447 303.3572 322.4707 381.4103 391.3558 406.0710 453.0828 458.4432 472.9535 496.7914 541.2980 548.4412 559.2170 565.8508 611.8508 674.6721 676.4075 713.2299 749.9488 769.9413 787.0897 818.5238 877.6448 889.3430 922.2835 934.5539 942.2768 958.7568 971.9803 987.1462 1007.0467 1012.9838 1071.7178 1090.3599 1092.7093 1103.5335 1121.4453 1174.7783 1177.2892 1185.7899 1192.6595 1207.5369 1208.0786 1212.7753 1226.6181 1247.7996 1266.4742 1285.2442 1312.0121 1333.0320 1357.3139 1361.4038 1378.8223 1402.9925 1411.9554 1443.1611 1471.7050 1475.6769 1478.0802 1489.7206 1496.3315 1501.4867 1502.0379 1506.7186 1510.6662 1510.8219 1539.9126 1634.9336 1666.5479 1671.1446 2028.6801 2957.7437 3027.9708 3049.3964 3076.6357 3094.0582 3095.6269 3117.9679 3120.8164 3125.1924 3152.6869 3155.5259 3168.4098 3177.3395 3186.6547 3206.3968 3221.7817 3222.6818 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