Gaussian 16 GINC-C4-60 YHASHIM Title Card Required ES64L-G16RevA.03 7-Feb-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:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;34,33;38;39;40;41;42;28/E:(14,15);;;;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1;2.1;;;;;;/rA:42C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHO1HHHHH0CHHHO1CHHHBrBrBrBrSn/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;;s16;s29;s29;s29;;s33;s34;s34;s34;;;;;s38s39s40s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=YH_P05_J036_TS_deprotonation_2.log chk=YH_P05_J036_TS_deprotonation_2.chk 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 1 12 1 1 1 16 12 1 1 1 79 79 79 79 118 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 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 117.9018000 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 1 0 1 1 1 0 0 1 1 1 3 3 3 3 0 -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 R45 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 16 20 20 20 28 29 29 29 33 33 34 34 34 35 36 38 39 40 41 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 28 23 29 24 25 26 33 30 31 32 34 42 35 36 37 38 39 42 42 42 42 1.3519 1.4094 1.0699 1.3895 1.0697 1.3923 1.3007 1.4037 1.0701 1.418 1.5387 1.3621 1.5357 1.0699 1.0699 1.4173 1.539 1.5391 1.4264 1.5459 1.07 1.0701 1.07 1.2576 1.4405 1.2581 1.43 1.0698 1.0699 1.0698 1.4385 1.0699 1.0699 1.0701 1.4296 3.0869 1.0706 1.0699 1.0699 3.0238 2.8813 2.5405 2.5409 2.5401 2.5453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 10 13 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 28 34 33 33 33 35 35 36 34 34 35 36 33 33 33 38 38 38 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 33 33 34 34 34 34 34 34 35 36 38 39 42 42 42 42 42 42 42 42 42 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 28 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 34 42 35 36 37 36 37 37 38 39 42 42 38 39 40 39 40 41 40 41 41 122.0007 119.0473 118.952 120.2389 119.8465 119.9146 119.7088 120.1884 120.1028 121.0364 119.4991 119.4644 118.4946 113.9896 127.5024 118.5186 113.4651 127.9969 114.2512 109.3459 106.8459 107.5232 108.705 110.1544 108.8339 111.1537 107.8029 111.4441 107.9381 109.5455 120.6024 116.5597 108.4875 106.4423 106.5263 108.3807 110.4216 130.7348 114.6027 114.6625 119.3271 120.4353 119.7909 119.7738 119.9978 109.4542 109.4565 109.4735 109.4716 109.4945 109.477 109.4701 109.4742 109.4623 109.4781 109.4689 109.4737 90.2118 89.7882 109.4471 109.5087 109.4525 109.4594 109.4633 109.4963 129.8888 142.1715 73.5012 70.932 90.3133 89.8014 89.8971 120.0109 119.9352 89.8095 120.0538 90.1384 90.0403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 A81 A82 A83 A84 12 28 33 12 28 33 28 33 42 28 33 42 33 42 41 33 42 41 2 34 38 2 34 38 -1 -1 -1 -2 -2 -2 177.8773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 180.1228 180.5489 180.0 179.9986 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 1 1 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 28 28 13 13 13 13 3 3 3 28 28 28 42 42 42 34 34 34 33 36 37 33 35 37 34 34 35 35 35 35 36 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 35 36 38 38 38 38 39 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 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 33 42 42 42 29 29 29 34 34 34 34 34 34 42 42 42 35 35 35 36 36 36 38 39 42 42 42 42 42 42 42 42 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 34 38 39 40 30 31 32 35 36 37 35 36 37 38 39 40 38 38 38 39 39 39 42 42 33 39 40 41 33 38 40 41 -0.3435 179.6875 179.6709 -0.2981 0.5266 179.0535 -179.4877 -0.9608 0.065 -179.8572 -179.966 0.1117 0.0168 -179.8975 179.9391 0.0248 179.4135 -0.5084 0.1708 -178.6021 -179.9149 1.3122 -0.4284 -178.7137 178.1583 -0.1269 156.947 -82.5116 36.6879 -21.6936 98.8478 -141.9526 162.2604 -17.6177 -19.3821 160.7398 71.2945 -51.81 -171.8778 -50.2562 -173.3607 66.5714 -169.4898 67.4057 -52.6621 -89.9289 33.0013 153.3298 -175.2517 4.7353 63.1554 -116.8576 -56.2228 123.7642 61.3827 -58.5983 -178.5978 178.7918 58.8107 -61.1887 -59.6949 -179.676 60.3246 38.5127 -81.6499 159.5161 18.1429 -161.9791 139.3481 -40.7738 -101.8279 78.0501 -176.5759 3.4371 128.3384 -171.7574 68.235 -51.824 -150.0235 89.967 -30.0324 113.276 -126.7303 -6.6881 -66.724 53.2697 173.3119 59.9447 -60.0657 179.8798 58.3542 -61.6698 178.3116 -40.4439 79.5423 -160.4593 0.0845 -14.8559 -21.8732 68.0784 -111.935 158.1282 24.8231 -65.4241 114.5893 -155.284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 232 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02805 0.00037 0.00158 0.00230 0.00279 0.00392 0.00473 0.00630 0.00734 0.00832 0.00995 0.01235 0.01331 0.01459 0.01714 0.01838 0.01875 0.01950 0.02056 0.02145 0.02452 0.02456 0.02691 0.02821 0.02999 0.03278 0.04027 0.04177 0.04214 0.04392 0.04496 0.04554 0.04620 0.04662 0.05127 0.05168 0.05499 0.05688 0.06041 0.06327 0.06833 0.07245 0.07561 0.07769 0.07799 0.08178 0.08512 0.08615 0.08685 0.08730 0.09053 0.09875 0.10090 0.10537 0.11254 0.11532 0.11867 0.11897 0.12245 0.12454 0.12562 0.12714 0.13134 0.13175 0.13744 0.14004 0.14697 0.15184 0.16478 0.17021 0.17857 0.18613 0.18947 0.19412 0.19587 0.19795 0.21416 0.22460 0.23581 0.23734 0.24513 0.26533 0.27241 0.28316 0.30289 0.31735 0.31918 0.33226 0.33600 0.34479 0.34811 0.35837 0.36281 0.37526 0.38617 0.38905 0.39004 0.39093 0.39155 0.39165 0.39275 0.39300 0.39432 0.39614 0.39650 0.39818 0.39962 0.40040 0.40137 0.40873 0.41719 0.43580 0.45929 0.47328 0.53252 0.55992 0.57251 0.58377 0.79856 1.02648 4.393367909e-10 -1.21380188e-08 Linear search 1 2 0.00023928 0.00000011 0.00000009 0.00000003 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 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.55701 2.72968 2.04798 2.68506 2.04478 2.66836 2.47368 2.59381 2.04394 2.73415 2.83388 2.59449 2.89858 2.06993 2.05970 2.67866 2.91131 2.88462 2.63272 2.77723 2.08645 2.07685 2.05827 2.46535 2.28166 2.28891 2.71703 2.06146 2.06427 2.06088 2.27019 2.05189 2.06140 2.06090 2.69477 4.00868 2.06240 2.06385 2.06229 5.67885 6.22935 4.92366 4.77867 4.86767 4.83913 2.12974 2.09708 2.05636 2.07067 2.14185 2.07063 2.11198 2.01292 2.15828 2.11319 2.09295 2.07703 2.07435 2.06001 2.14862 2.06636 2.01552 2.20104 2.03235 1.89524 1.88672 1.85771 1.90965 1.87661 1.92143 1.92608 1.91562 1.99271 1.82937 1.87480 2.08498 2.12385 1.93952 1.87014 1.82832 1.84822 1.83226 2.35539 2.00711 1.92033 2.06043 2.00421 2.09890 2.17995 2.09708 1.93056 1.90433 1.90999 1.90925 1.90737 1.90210 1.83577 1.92176 1.92189 1.92334 1.92376 1.93499 2.06845 2.18831 1.94226 1.91903 1.88056 1.90539 1.91672 1.89936 1.77700 2.09886 1.37201 1.15495 1.51267 1.75530 1.45370 1.69749 2.82844 1.57598 1.73091 1.86708 1.60142 3.63858 4.25677 3.08865 2.77152 1.93483 2.66335 -0.00754 -3.13877 3.13005 -0.00118 -0.00209 3.11625 -3.13978 -0.02143 0.00778 -3.13202 3.13944 -0.00037 0.00216 -3.13280 -3.14137 0.00685 3.13551 -0.00424 -0.01188 3.10872 3.12315 -0.03944 0.01187 -3.10375 -3.10760 0.05996 2.48624 -1.70169 0.32929 -0.67731 1.41795 -2.83426 -3.09785 0.01172 0.01843 3.12801 1.39104 -0.82423 -2.88717 -0.72422 -2.93950 1.28075 -2.74707 1.32083 -0.74211 -1.38693 0.79057 2.83725 2.62267 -0.53506 0.44764 -2.71009 -1.57272 1.55273 1.13195 -0.96910 -3.04888 -3.08828 1.09385 -0.98593 -0.96251 -3.06356 1.13984 0.66294 -1.50152 2.78922 -0.04243 3.13004 2.17261 -0.93810 -2.17907 0.99341 2.94253 -0.18207 1.78580 -2.82385 1.96707 0.32393 -3.13604 1.07529 -1.06364 0.53650 2.64987 -1.56570 -1.39833 0.71504 2.78266 0.76384 -0.92512 -2.63774 0.92271 -1.19862 3.00347 -0.15895 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2.55701 2.72969 2.04799 2.68506 2.04478 2.66836 2.47368 2.59381 2.04394 2.73415 2.83388 2.59448 2.89859 2.06993 2.05970 2.67866 2.91132 2.88462 2.63274 2.77722 2.08646 2.07684 2.05827 2.46534 2.28175 2.28891 2.71702 2.06146 2.06427 2.06088 2.27010 2.05189 2.06140 2.06090 2.69479 4.00873 2.06241 2.06386 2.06229 5.67958 6.22904 4.92363 4.77867 4.86764 4.83914 2.12974 2.09708 2.05636 2.07067 2.14185 2.07062 2.11198 2.01292 2.15828 2.11318 2.09297 2.07701 2.07435 2.06003 2.14860 2.06636 2.01552 2.20103 2.03236 1.89520 1.88674 1.85769 1.90967 1.87660 1.92143 1.92608 1.91560 1.99268 1.82937 1.87484 2.08495 2.12386 1.93950 1.87013 1.82831 1.84825 1.83226 2.35540 2.00710 1.92033 2.06050 2.00422 2.09890 2.17994 2.09706 1.93056 1.90432 1.91002 1.90924 1.90736 1.90209 1.83578 1.92176 1.92189 1.92335 1.92376 1.93498 2.06837 2.18824 1.94224 1.91908 1.88056 1.90536 1.91672 1.89936 1.77646 2.09892 1.37201 1.15490 1.51268 1.75521 1.45368 1.69749 2.82842 1.57599 1.73092 1.86706 1.60145 3.63850 4.25661 3.08866 2.77144 1.93469 2.66346 -0.00752 -3.13880 3.13007 -0.00120 -0.00205 3.11627 -3.13973 -0.02142 0.00768 -3.13215 3.13938 -0.00044 0.00228 -3.13275 -3.14123 0.00692 3.13556 -0.00421 -0.01193 3.10859 3.12317 -0.03950 0.01184 -3.10375 -3.10755 0.06005 2.48620 -1.70177 0.32919 -0.67743 1.41779 -2.83444 -3.09776 0.01175 0.01849 3.12800 1.39108 -0.82416 -2.88714 -0.72413 -2.93937 1.28083 -2.74698 1.32097 -0.74201 -1.38690 0.79059 2.83730 2.62286 -0.53483 0.44784 -2.70985 -1.57252 1.55298 1.13190 -0.96913 -3.04892 -3.08834 1.09381 -0.98597 -0.96258 -3.06362 1.13978 0.66301 -1.50142 2.78933 -0.04259 3.12996 2.17243 -0.93821 -2.17925 0.99329 2.94254 -0.18210 1.78567 -2.82371 1.96719 0.32406 -3.13594 1.07538 -1.06354 0.53573 2.64908 -1.56646 -1.39897 0.71438 2.78203 0.76367 -0.92529 -2.63792 0.92333 -1.19803 3.00407 -0.15798 1.97735 -2.21401 -0.41523 -0.28772 -0.12707 1.62244 -1.10397 -2.79053 0.38257 -1.15242 1.86296 -2.76758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001467 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.849597e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 16 20 20 20 28 29 29 29 33 33 34 34 34 35 36 38 39 40 41 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 28 23 29 24 25 26 33 30 31 32 34 42 35 36 37 38 39 42 42 42 42 1.3531 1.4445 1.0837 1.4209 1.0821 1.412 1.309 1.3726 1.0816 1.4468 1.4996 1.3729 1.5339 1.0954 1.0899 1.4175 1.5406 1.5265 1.3932 1.4696 1.1041 1.099 1.0892 1.3046 1.2074 1.2112 1.4378 1.0909 1.0924 1.0906 1.2013 1.0858 1.0908 1.0906 1.426 2.1213 1.0914 1.0921 1.0913 3.0051 3.2964 2.6055 2.5288 2.5759 2.5608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 10 13 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 28 34 33 33 33 35 35 36 34 34 35 36 33 33 33 38 38 38 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 33 33 34 34 34 34 34 34 35 36 38 39 42 42 42 42 42 42 42 42 42 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 28 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 34 42 35 36 37 36 37 37 38 39 42 42 38 39 40 39 40 41 40 41 41 122.0252 120.1538 117.8206 118.6404 122.7189 118.6381 121.0074 115.332 123.6606 121.0766 119.9173 119.005 118.8515 118.0299 123.1069 118.3938 115.4809 126.1101 116.4452 108.589 108.1009 106.4388 109.4147 107.522 110.0899 110.3561 109.7567 114.1738 104.815 107.4183 119.4604 121.6876 111.1265 107.151 104.7549 105.8953 104.9808 134.9538 114.9991 110.027 118.0537 114.833 120.2581 124.9017 120.1537 110.6131 109.1101 109.4344 109.3921 109.284 108.9823 105.1816 110.1089 110.1162 110.1995 110.2233 110.8668 118.5136 125.381 111.2831 109.952 107.7481 109.1709 109.8199 108.8251 101.8144 120.2558 78.6102 66.1738 86.6694 100.5714 83.291 97.2587 162.0578 90.2972 99.1738 106.9759 91.7544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 A80 A81 A82 A83 12 28 33 12 28 28 33 42 28 33 33 42 41 33 42 2 34 38 2 34 -1 -1 -1 -2 -2 208.4755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 243.8947 176.9667 158.7965 110.8575 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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 28 28 13 13 13 13 3 3 3 28 28 28 42 42 42 34 34 34 33 36 37 33 35 37 34 34 35 35 35 35 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 35 36 38 38 38 38 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 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 33 42 42 42 29 29 29 34 34 34 34 34 34 42 42 42 35 35 35 36 36 36 38 39 42 42 42 42 42 42 42 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 34 38 39 40 30 31 32 35 36 37 35 36 37 38 39 40 38 38 38 39 39 39 42 42 33 39 40 41 33 38 40 -0.4322 -179.8384 179.3387 -0.0674 -0.12 178.5482 -179.8961 -1.2279 0.4458 -179.4517 179.8765 -0.021 0.1239 -179.4965 -179.9874 0.3922 179.6517 -0.2428 -0.6804 178.1167 178.9433 -2.2595 0.6799 -177.8319 -178.0526 3.4356 142.4509 -97.4999 18.8668 -38.8069 81.2423 -162.3909 -177.494 0.6717 1.0558 179.2215 79.7009 -47.2251 -165.4229 -41.4947 -168.4207 73.3815 -157.3958 75.6782 -42.5195 -79.4652 45.2966 162.5627 150.2679 -30.6569 25.6478 -155.277 -90.1102 88.965 64.8562 -55.5252 -174.6881 -176.9454 62.6732 -56.4897 -55.1475 -175.529 65.3081 37.9837 -86.0306 159.8105 -2.4312 179.3382 124.4815 -53.7491 -124.8514 56.918 168.5944 -10.4317 102.3188 -161.7947 112.7046 18.5599 -179.682 61.6098 -60.942 30.7392 151.8262 -89.7081 -80.1182 40.9688 159.4344 43.7647 -53.0056 -151.1315 52.8675 -68.6758 172.0859 -9.1072 113.2392 -126.9071 -23.7601 -16.4286 -7.2933 92.9509 -63.2651 -159.892 21.8999 -66.0481 106.7223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 34 14 15 17 18 19 21 22 24 25 26 27 28 30 31 32 35 36 37 9 12 16 23 33 38 39 40 41 6-311G** 42 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 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 35 No pseudopotential on this center. 39 35 No pseudopotential on this center. 40 35 No pseudopotential on this center. 41 35 No pseudopotential on this center. 42 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 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:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;34,33;38;39;40;41;42;28/E:(14,15);;;;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1;2.1;;;;;;/rA:42C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHO1HHHHH0CHHHO1CHHHBrBrBrBrSn/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;;s16;s29;s29;s29;;s33;s34;s34;s34;;;;;s38s39s40s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.351895 0.000000 2.377066 1.389525 0.000000 2.760657 2.405565 1.392271 0.000000 2.430171 2.804652 2.433960 1.403730 0.000000 1.409426 2.415275 2.798580 2.424982 1.418029 0.000000 3.900300 4.335747 3.781407 2.468649 1.538664 2.652342 0.000000 4.467648 5.236574 4.977408 3.797162 2.582064 3.081616 1.535725 0.000000 4.477837 5.467263 5.463664 4.432663 3.074496 3.103355 2.402634 1.417338 0.000000 3.811281 5.017275 5.375806 4.651948 3.267098 2.644486 3.252871 2.470180 1.426384 0.000000 2.317476 3.586005 4.150640 3.726249 2.498857 1.362106 3.196694 2.970035 2.529085 1.545902 0.000000 5.270742 6.200173 6.252384 5.360871 4.207818 4.148764 3.711721 2.431274 2.980468 3.197487 3.603516 0.000000 4.336720 5.153256 5.075211 4.118753 2.992257 3.146010 2.536311 1.539019 2.443843 2.816484 2.930965 1.257618 0.000000 1.069873 2.092068 3.342473 3.830509 3.397688 2.142660 4.782706 5.123123 4.935718 3.989655 2.489561 5.615836 4.862513 0.000000 2.100281 1.069671 2.134823 3.375197 3.874321 3.380857 5.404679 6.283130 6.466862 5.901940 4.417616 7.105472 6.116345 2.403720 0.000000 3.560394 2.332393 1.300655 2.333796 3.617098 4.099231 4.798513 6.101387 6.678019 6.664598 5.450000 7.389866 6.202986 4.421219 2.584533 0.000000 3.830608 3.372367 2.133246 1.070086 2.143191 3.396724 2.599393 4.063966 4.874526 5.352515 4.623357 5.777036 4.525338 4.900419 4.255877 2.578836 0.000000 4.405323 4.799573 4.194547 2.897733 2.145463 3.198715 1.069948 2.119603 2.539995 3.526931 3.684933 4.517821 3.440092 5.273917 5.848988 5.135020 2.887738 0.000000 4.485446 4.689606 3.896908 2.537871 2.113366 3.388717 1.069899 2.134709 3.310344 4.213217 4.072547 3.970041 2.809779 5.434987 5.729445 4.718281 2.307128 1.754513 0.000000 5.973632 6.645669 6.203478 4.901650 3.891798 4.594962 2.484448 1.539067 2.391915 3.703438 4.473885 2.961767 2.514398 6.659790 7.705512 7.205426 4.877952 2.724151 2.625374 0.000000 4.414540 5.673755 6.113969 5.428041 4.046336 3.350670 3.973301 2.888735 2.036540 1.070032 2.115621 2.736288 2.788997 4.446478 6.507859 7.407557 6.131968 4.382998 4.816245 3.955090 0.000000 4.204764 5.412864 5.843433 5.196424 3.877647 3.195496 3.911951 3.300578 2.010904 1.070090 2.139667 4.211075 3.865151 4.269380 6.234223 7.113592 5.905853 3.927314 4.945253 4.394505 1.757589 0.000000 3.734812 4.359025 4.273789 3.511071 2.673503 2.826223 2.741463 2.423911 3.380585 3.501116 3.016876 2.176180 1.258090 4.322114 5.259783 5.327863 3.984918 3.790077 2.800890 3.497552 3.568124 4.536712 0.000000 6.291600 6.802162 6.208640 4.889050 4.106932 4.990933 2.708404 2.147088 3.315633 4.541601 5.075088 3.225548 2.730181 7.056966 7.850501 7.088862 4.700502 3.101720 2.406055 1.069814 4.763378 5.319892 3.456462 0.000000 6.352054 6.972347 6.452800 5.109211 4.173819 4.970619 2.685473 2.147209 2.620154 4.042913 4.905505 3.960127 3.443434 7.073242 8.040704 7.407607 4.988079 2.487987 2.904499 1.069939 4.466238 4.517365 4.369563 1.747105 0.000000 6.566856 7.370356 7.061498 5.815825 4.703149 5.184094 3.420249 2.147298 2.638925 3.813793 4.804584 2.701727 2.735547 7.133450 8.410892 8.118673 5.877147 3.682908 3.626723 1.069769 3.800393 4.489479 3.893093 1.747214 1.747126 0.000000 2.414877 3.758724 4.611295 4.456926 3.381322 2.052785 4.218916 3.915019 3.442521 2.217048 1.070046 4.023360 3.576891 2.124750 4.391548 5.874671 5.429842 4.749388 5.030848 5.394469 2.400472 2.645005 3.524053 5.975407 5.895120 5.611837 0.000000 5.670790 6.563430 6.754383 6.074822 5.063661 4.818179 4.856875 3.766665 4.301822 4.202456 4.287152 1.440482 2.330493 5.867846 7.339337 7.834564 6.556680 5.767218 5.001045 4.330570 3.566366 5.209086 2.594031 4.411472 5.361160 4.039092 4.395030 0.000000 4.742469 3.649478 2.365681 2.714142 4.117477 4.972849 4.924555 6.350819 7.099662 7.355582 6.328997 7.813572 6.591940 5.693933 4.011592 1.430008 2.347349 5.162131 4.593497 7.203260 8.126562 7.840079 5.781545 6.935885 7.316616 8.192920 6.907092 8.351142 0.000000 5.531688 4.347686 3.192708 3.686260 5.079869 5.878672 5.879648 7.265883 8.081854 8.316637 7.233625 8.573771 7.385645 6.422205 4.520434 2.051718 3.311129 6.172877 5.455303 8.079905 9.040881 8.838295 6.482510 7.725365 8.238262 9.058592 7.743238 8.996353 1.069905 0.000000 5.159638 4.118509 2.867729 3.078304 4.421562 5.324903 5.121539 6.624893 7.261465 7.582393 6.658799 8.337477 7.087898 6.111042 4.487272 2.051769 2.615416 5.136402 4.871928 7.413324 8.443071 7.949104 6.417098 7.214562 7.372766 8.439687 7.304199 9.010582 1.069906 1.747222 0.000000 4.749463 3.866492 2.501443 2.331231 3.655583 4.708079 4.222739 5.621424 6.517439 6.918324 6.017582 7.064746 5.853014 5.767803 4.440207 2.051804 1.684048 4.541632 3.727796 6.352537 7.643043 7.495706 5.080110 5.995202 6.506111 7.345073 6.681982 7.636306 1.070146 1.747319 1.747372 0.000000 6.335797 7.154812 7.457414 6.975043 6.107038 5.740235 6.102803 5.144233 5.671134 5.394315 5.256329 2.878418 3.646049 6.398573 7.786352 8.454971 7.495184 7.067329 6.171188 5.730720 4.694400 6.366733 3.552962 5.709467 6.774701 5.435522 5.127730 1.438458 9.041747 9.570674 9.806128 8.374969 0.000000 6.612452 7.616938 8.103211 7.653440 6.624290 6.022498 6.650970 5.529493 5.709134 5.201183 5.241800 3.230435 4.175020 6.486882 8.218202 9.200965 8.281937 7.519999 6.921247 6.172224 4.312098 6.036918 4.333841 6.375962 7.151838 5.726978 4.943654 2.031770 9.911864 10.516664 10.612025 9.308191 1.429588 0.000000 7.668974 8.678048 9.130521 8.626497 7.577854 7.030530 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7.427474 8.379000 7.787731 7.461594 7.103291 6.503403 4.286457 5.993146 4.569294 6.730684 7.483180 6.194096 5.112804 2.458089 9.180777 9.971090 9.688325 8.683689 2.086725 1.091378 0.000000 7.754174 8.575088 8.940954 8.537177 7.719780 7.249747 7.734275 6.573631 6.710520 6.373069 6.669597 4.176882 5.265146 7.679318 9.141249 9.900258 9.061595 8.571822 8.114061 7.080613 5.398338 7.136565 5.517647 7.231060 8.094909 6.552593 6.669066 3.115442 10.569109 11.372142 11.058574 9.960448 2.071031 1.092145 1.779529 0.000000 6.990864 7.581823 7.821449 7.506509 6.922233 6.611971 7.089035 6.174255 6.631725 6.362723 6.364691 3.940626 4.682757 7.062139 8.103375 8.639345 7.965344 8.055571 7.317094 6.781493 5.573085 7.291667 4.553704 6.730050 7.849450 6.492271 6.478830 2.760873 9.231860 9.963803 9.818826 8.561196 2.042856 1.091318 1.785990 1.775654 0.000000 6.545889 7.740062 8.305643 7.794114 6.609767 5.827984 6.527372 5.269733 4.678918 4.032788 4.723087 3.378323 4.625750 6.298357 8.424617 9.518873 8.491263 7.010391 7.282024 5.959737 2.933636 4.394332 5.511956 6.609318 6.689304 5.378545 4.560026 3.318619 10.358152 11.294228 10.587111 10.010542 3.262865 3.400708 3.005116 3.431460 4.472258 0.000000 9.637939 10.631830 10.841715 10.087138 9.030045 8.734917 8.523200 7.049046 6.930031 6.977254 7.881497 5.064312 6.222739 9.644134 11.395269 11.935536 10.472353 9.123042 8.901071 6.972056 6.033348 7.502478 6.859707 7.260388 7.807229 6.052836 8.049392 4.487811 12.450358 13.387460 12.706590 11.817678 3.586479 3.960709 4.600874 3.296430 4.727544 3.853334 0.000000 8.204801 8.935699 8.659281 7.600643 6.721232 7.040996 5.837606 4.497956 5.019091 5.743334 6.622898 3.411427 3.849337 8.642666 9.871173 9.638956 7.650199 6.490961 5.848643 3.886180 5.292493 6.539759 4.280658 3.781867 4.788366 3.111350 7.288184 3.251902 9.782731 10.754788 9.895993 9.035953 3.139786 4.484112 5.207683 4.749460 4.860623 5.117970 3.886733 0.000000 7.962229 9.080641 9.172225 8.160755 6.882076 6.715572 6.012700 4.527465 3.905341 4.332029 5.705826 3.845032 4.653920 8.109192 10.027528 10.403101 8.510589 6.190292 6.577021 4.252591 3.818022 4.535312 5.758069 5.016810 4.666805 3.273187 6.127227 4.366590 10.863261 11.922052 10.788210 10.432981 4.548586 5.627725 5.788400 5.711877 6.536586 3.662689 4.090655 3.687334 0.000000 7.352158 8.353479 8.493168 7.661898 6.552361 6.324468 6.012756 4.537056 4.443873 4.577610 5.512629 2.634957 3.793373 7.479330 9.201707 9.634278 8.059686 6.604848 6.454751 4.617844 3.736155 5.225697 4.601838 5.021151 5.486484 3.800810 5.847996 2.415460 10.143286 11.125093 10.320307 9.577231 2.121301 3.168034 3.567464 3.244426 4.044696 2.605489 2.528764 2.575861 2.560760 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:20,29,34,1,2,11,10,4,7,6,5,3,13,8,23,16,33,9,12,28;38;39;40;41;42/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.1,20.2;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHH2CHHHO3CHHHBrBrBrBrSn5/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;s28;s33;s34;s34;s34;;;;;s33s38s39s40s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1986640 0.0590660 0.0567761 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= 592 592 592 592 592 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= 621 621 621 621 621 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. 12867 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= 550000000 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= 1.24D-01 9.08D-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= 1.24D-02 2.31D-02. 123 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 3.47D-04 2.67D-03. 123 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 2.83D-06 1.82D-04. 123 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.57D-08 1.66D-05. 123 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 6.13D-11 9.52D-07. 99 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 2.36D-13 4.18D-08. 27 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 7.45D-16 3.39D-09. 1 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 7.42D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 865 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 329.415 -45.607 422.918 -33.369 30.572 346.788 1.00723056e+01 -1.21594564e+00 1.69238077e+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 1 6 1 1 1 8 6 1 1 1 35 35 35 35 50 0.017865757 0.000279512 0.015448613 0.002905226 0.023578841 0.005844591 -0.004933404 -0.024324174 -0.010802660 -0.039726860 0.012316944 -0.012600286 0.024581806 -0.044561995 -0.010541807 -0.012708694 0.004171237 -0.008421947 -0.009173934 0.035600492 0.024655815 0.001127300 -0.008803630 -0.001657241 -0.002536752 0.013011504 -0.009601196 0.033598102 -0.034406210 0.033143922 -0.028847192 -0.016986937 -0.030091791 -0.052234163 0.012492703 0.016693719 0.047983086 0.005646377 0.064138667 -0.003055152 0.008600403 0.002361868 0.008334878 0.004338678 0.003816944 0.019906113 0.008532186 0.011963453 -0.006538583 -0.003763833 -0.004553392 0.003311863 -0.001169497 -0.015521538 0.005268591 -0.012344657 0.004140720 0.005182398 0.022439801 0.006291031 -0.015493287 0.007562699 0.008137292 0.001057697 0.012451921 -0.010982970 -0.010748257 -0.008530528 -0.032289219 0.003634884 -0.011859771 0.008538263 0.003699152 -0.002565159 -0.014603100 -0.014238506 0.001822319 0.001440041 -0.003431431 0.016148947 -0.002531099 0.019032560 -0.012243161 0.025657101 -0.005713787 0.002244206 0.000941221 0.008705256 0.003256499 0.010401328 0.004791393 0.000897596 -0.014576384 -0.001265998 -0.011538955 0.005877902 0.001076655 -0.003229929 -0.052842195 0.014474681 -0.021792930 0.014120959 -0.020119563 0.001705710 0.000227468 0.002307777 0.019857508 0.002374650 -0.004665104 0.009726673 -0.017053072 0.011499946 -0.001412420 -0.010030026 -0.001608973 -0.011283923 -0.008601288 -0.003864224 0.004767749 -0.014072761 -0.001272269 0.002407088 0.007131493 0.001831014 -0.003039884 0.008026911 0.064138667 0.016981261 (Enter /share/apps/g16/l716.exe) Closed 1 1 1 -11220.5419605384 -11220.5419699797 -0.000009441366 -11220.5419704404 -0.000000460666 -11220.5419704480 -0.000000007607 -11220.5419704560 -0.000000008036 -11220.5419704564 -0.000000000324 -11220.5419704565 -0.000000000120 -11220.5419705 7 1.120319457800e+04 -3.570228232900e+04 8.815919280232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146582217 LenY= 2146139327 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) PT614459.200S 2022-02-12T05:14:56.000 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 29 33 34 38 39 40 41 42 C C C C C C C C O C C O C O C O C O C Br Br Br Br Sn 0.151620 0.044398 0.287035 -0.015857 0.006097 -0.010588 0.261551 -0.128721 -0.395034 0.405608 0.103032 -0.517663 0.435692 -0.323361 0.146368 -0.474248 0.325270 -0.272641 0.110345 -0.273908 -0.276605 -0.280205 -0.423791 1.115606 -0.00000 -485.31247 -485.30592 -485.29843 -485.29643 -63.30512 -63.29850 -63.29109 -63.28906 -57.13198 -57.13024 -57.13014 -57.12540 -57.12362 -57.12347 -57.11785 -57.11627 -57.11618 -57.11590 -57.11421 -57.11410 -19.70376 -19.63993 -19.63782 -19.62543 -19.59730 -10.66945 -10.66306 -10.62245 -10.61557 -10.61074 -10.61027 -10.60167 -10.59153 -10.59080 -10.57712 -10.57077 -10.56954 -10.55539 -10.52678 -8.99192 -8.98525 -8.97782 -8.97579 -6.81803 -6.81149 -6.81068 -6.81032 -6.80400 -6.80348 -6.80347 -6.80177 -6.79684 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0.92030 0.93050 0.93722 0.94393 0.95369 0.96162 0.96566 0.97620 0.98604 0.99309 0.99750 1.01570 1.03477 1.05049 1.06070 1.06402 1.07014 1.08897 1.09851 1.11163 1.11844 1.12692 1.14037 1.15658 1.16415 1.17266 1.18456 1.19004 1.21309 1.21725 1.23427 1.25247 1.25525 1.26624 1.28973 1.30124 1.32563 1.35144 1.36308 1.37934 1.38528 1.40006 1.41240 1.43021 1.43171 1.45338 1.46283 1.47537 1.48103 1.48245 1.48938 1.49231 1.50039 1.50498 1.51043 1.51893 1.52803 1.53699 1.54526 1.56080 1.56379 1.56959 1.57658 1.58909 1.58970 1.59823 1.60248 1.60878 1.61540 1.62575 1.63751 1.63795 1.65007 1.65810 1.66712 1.67514 1.68370 1.69290 1.69653 1.70660 1.71382 1.72530 1.73815 1.74907 1.75362 1.76227 1.77272 1.77837 1.78373 1.79342 1.79722 1.80737 1.81979 1.83143 1.84908 1.86077 1.86353 1.90925 1.91672 1.92280 1.93315 1.93370 1.94219 1.94481 1.94732 1.95619 1.96512 1.97068 1.97720 1.98154 1.98436 1.99083 1.99336 1.99934 2.01139 2.01656 2.01884 2.02572 2.02684 2.03304 2.04082 2.04380 2.04650 2.06431 2.06638 2.08853 2.09680 2.10611 2.12119 2.13215 2.14476 2.15297 2.15737 2.17350 2.18969 2.19286 2.21007 2.22838 2.24698 2.29330 2.31785 2.33608 2.34107 2.35538 2.38084 2.38185 2.38634 2.41695 2.41963 2.44114 2.45933 2.46278 2.46624 2.49061 2.49350 2.50687 2.51362 2.51926 2.54728 2.55092 2.55364 2.55543 2.56839 2.57875 2.58898 2.59745 2.60074 2.61662 2.63046 2.63571 2.64116 2.65168 2.66367 2.68208 2.69357 2.71153 2.71516 2.72707 2.75482 2.76407 2.77787 2.79322 2.82714 2.84560 2.85791 2.86917 2.88786 2.89793 2.92189 2.93005 2.94200 2.95155 2.96591 2.97253 2.97974 2.99566 3.01676 3.03533 3.04052 3.06182 3.06872 3.08919 3.11595 3.12176 3.13193 3.14401 3.16052 3.16759 3.21327 3.22838 3.24853 3.27946 3.29230 3.29511 3.30872 3.31903 3.34305 3.38815 3.41620 3.42861 3.44700 3.48416 3.50319 3.53878 3.54954 3.56532 3.63884 3.68723 3.72177 3.72987 3.80178 3.80316 3.83381 3.83545 3.84216 3.84952 3.86426 3.89777 3.92415 3.99271 3.99632 4.03822 4.05212 4.08938 4.12490 4.15306 4.18480 4.20344 4.22665 4.29597 4.29951 4.30389 4.30512 4.30683 4.31068 4.31223 4.31694 4.31987 4.32713 4.33233 4.34153 4.34614 4.35462 4.37931 4.38494 4.39938 4.40028 4.41043 4.42948 4.43345 4.45145 4.51214 4.80604 4.97739 5.03974 5.07266 5.12833 5.14551 5.18540 5.22167 5.35361 5.38040 5.40682 5.56943 5.76031 5.85117 5.89788 5.91187 6.65263 6.69386 6.73603 6.83441 7.57022 7.57494 7.58477 7.59061 7.59864 7.61145 7.61979 7.62482 7.63663 7.63829 7.64434 7.65369 14.44149 23.56192 23.81359 23.84354 23.86652 23.89446 23.93970 23.94566 23.95015 23.96032 23.99850 24.02742 24.15794 24.18233 24.26012 48.21917 48.25256 48.28284 48.37179 49.94852 49.99417 50.01798 50.07915 50.15602 290.73038 290.73433 290.74152 290.74707 290.75550 290.76678 290.77442 290.78036 290.79442 290.79800 290.80685 290.809881020 .728501020 .773211020 .81092 1020.92129 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 H C H H H O C H H H Br Br Br Br Sn -0.019106 -0.126405 0.260175 -0.130832 -0.039274 -0.085384 -0.143693 -0.124447 -0.369664 -0.011650 -0.076837 -0.561506 0.474955 0.184146 0.183644 -0.323466 0.199938 0.217536 0.186034 -0.331026 0.211914 0.213357 -0.415930 0.162605 0.159574 0.167695 0.208967 0.382660 -0.232491 0.187450 0.182143 0.185818 -0.677819 -0.176026 0.149085 0.154376 0.166775 -0.463457 -0.397852 -0.448409 -0.394777 1.311205 -0.00000 1.07874522e+01 -1.59083801e+00 2.86486632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 27.4190 -4.0435 0.7282 27.7251 -118.0118 -197.2369 -205.6291 3.0582 0.4739 2.6284 55.6141 -23.6110 -32.0031 3.0582 0.4739 2.6284 488.0454 -23.3709 -29.9492 4.7291 74.0874 -84.8764 -93.3332 -25.2985 8.4370 -31.0806 -10617.2016 -2855.8425 -2345.3003 811.5859 -925.4350 -95.8875 -28.7949 41.6124 -21.8420 -2655.5611 -2909.2224 -853.7521 -159.8487 4.6348 60.1531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -11220.5419705 6.51E-9 2.244E-6 24.1413185,-17.3324086,-6.8089098,0.0996276,-28.8788865,1.5105707 C01 [X(C14H18Br4O5Sn1)] 9.0104019 1.8532076 -5.8617613 0.000000253 -0.000001715 -0.000001722 0.000000069 -0.000000361 0.000000281 0.000000564 0.000000237 -0.000000597 0.000003663 -0.000000175 0.000002976 0.000000791 -0.000001274 0.000003190 -0.000002081 -0.000001130 -0.000001792 0.000000892 -0.000002909 0.000002153 0.000000931 -0.000001775 0.000001000 -0.000000361 -0.000004024 -0.000000822 0.000003877 0.000003270 -0.000001990 -0.000001581 -0.000002390 -0.000002772 0.000005243 0.000002916 0.000004447 -0.000002157 -0.000001830 -0.000001743 -0.000000797 0.000000534 -0.000002276 0.000000076 -0.000000506 -0.000001284 -0.000000570 0.000000416 0.000000811 -0.000000142 -0.000000997 0.000003377 0.000001494 -0.000001330 0.000001768 0.000000948 -0.000002040 0.000000467 -0.000001610 0.000000394 0.000001962 -0.000000796 -0.000001783 -0.000001017 0.000000335 -0.000002378 -0.000001001 -0.000000346 0.000005258 -0.000000052 0.000001002 -0.000000454 0.000001621 0.000000575 -0.000001552 0.000002028 0.000002850 -0.000002474 0.000000406 0.000000323 -0.000002752 -0.000002194 -0.000007416 -0.000001018 -0.000000932 0.000000392 0.000001322 -0.000001919 0.000000516 -0.000000082 0.000002729 0.000000728 -0.000000645 0.000002400 -0.000001417 0.000000425 0.000003110 0.000006987 -0.000000636 -0.000003735 -0.000003164 0.000002505 0.000000269 -0.000001282 0.000003152 -0.000002496 -0.000002817 0.000005892 -0.000002205 -0.000001812 0.000003706 -0.000001310 -0.000002035 -0.000000836 -0.000002198 0.000000513 0.000002711 -0.000001066 0.000000031 0.000002362 0.000004608 -0.000000580 0.000000105 -0.000001188 -0.000002090 0.000001862 -0.000003291 686.4728000000001 AuxInfo=1/1/N:20,29,34,1,2,11,10,4,7,6,5,3,13,8,23,16,33,9,12,28;38;39;40;41;42/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.1,20.2;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHH2CHHHO3CHHHBrBrBrBrSn5/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;s28;s33;s34;s34;s34;;;;;s33s38s39s40s41;/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:20,29,34,1,2,11,10,4,7,6,5,3,13,8,23,16,33,9,12,28;38;39;40;41;42/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.1,20.2;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHH2CHHHO3CHHHBrBrBrBrSn5/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;s28;s33;s34;s34;s34;;;;;s33s38s39s40s41;/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 1 12 1 1 1 16 12 1 1 1 79 79 79 79 118 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 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 117.9018000 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 1 0 1 1 1 0 0 1 1 1 3 3 3 3 0 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 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 24.5000000 24.5000000 24.5000000 24.5000000 5500.0000000 (Enter /share/apps/g16/l101.exe) Structure from the checkpoint file: "YH_P05_J036_TS_deprotonation_2.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 R45 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 16 20 20 20 28 29 29 29 33 33 34 34 34 35 36 38 39 40 41 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 28 23 29 24 25 26 33 30 31 32 34 42 35 36 37 38 39 42 42 42 42 1.3531 1.4445 1.0837 1.4209 1.0821 1.412 1.309 1.3726 1.0816 1.4468 1.4996 1.3729 1.5339 1.0954 1.0899 1.4175 1.5406 1.5265 1.3932 1.4696 1.1041 1.099 1.0892 1.3046 1.2074 1.2112 1.4378 1.0909 1.0924 1.0906 1.2013 1.0858 1.0908 1.0906 1.426 2.1213 1.0914 1.0921 1.0913 3.0051 3.2964 2.6055 2.5288 2.5759 2.5608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 10 13 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 28 34 33 33 33 35 35 36 34 34 35 36 33 33 33 38 38 38 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 33 33 34 34 34 34 34 34 35 36 38 39 42 42 42 42 42 42 42 42 42 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 28 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 34 42 35 36 37 36 37 37 38 39 42 42 38 39 40 39 40 41 40 41 41 122.0252 120.1538 117.8206 118.6404 122.7189 118.6381 121.0074 115.332 123.6606 121.0766 119.9173 119.005 118.8515 118.0299 123.1069 118.3938 115.4809 126.1101 116.4452 108.589 108.1009 106.4388 109.4147 107.522 110.0899 110.3561 109.7567 114.1738 104.815 107.4183 119.4604 121.6876 111.1265 107.151 104.7549 105.8953 104.9808 134.9538 114.9991 110.027 118.0537 114.833 120.2581 124.9017 120.1537 110.6131 109.1101 109.4344 109.3921 109.284 108.9823 105.1816 110.1089 110.1162 110.1995 110.2233 110.8668 118.5136 125.381 111.2831 109.952 107.7481 109.1709 109.8199 108.8251 101.8144 120.2558 78.6102 66.1738 86.6694 100.5714 83.291 97.2587 162.0578 90.2972 99.1738 106.9759 91.7544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 A81 A82 A83 A84 12 28 33 12 28 33 28 33 42 28 33 42 33 42 41 33 42 41 2 34 38 2 34 38 -1 -1 -1 -2 -2 -2 208.4755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 243.8947 176.9667 158.7965 110.8575 152.5987 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 1 1 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 28 28 13 13 13 13 3 3 3 28 28 28 42 42 42 34 34 34 33 36 37 33 35 37 34 34 35 35 35 35 36 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 35 36 38 38 38 38 39 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 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 33 42 42 42 29 29 29 34 34 34 34 34 34 42 42 42 35 35 35 36 36 36 38 39 42 42 42 42 42 42 42 42 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 34 38 39 40 30 31 32 35 36 37 35 36 37 38 39 40 38 38 38 39 39 39 42 42 33 39 40 41 33 38 40 41 -0.4322 -179.8384 179.3387 -0.0674 -0.12 178.5482 -179.8961 -1.2279 0.4458 -179.4517 179.8765 -0.021 0.1239 -179.4965 -179.9874 0.3922 179.6517 -0.2428 -0.6804 178.1167 178.9433 -2.2595 0.6799 -177.8319 -178.0526 3.4356 142.4509 -97.4999 18.8668 -38.8069 81.2423 -162.3909 -177.494 0.6717 1.0558 179.2215 79.7009 -47.2251 -165.4229 -41.4947 -168.4207 73.3815 -157.3958 75.6782 -42.5195 -79.4652 45.2966 162.5627 150.2679 -30.6569 25.6478 -155.277 -90.1102 88.965 64.8562 -55.5252 -174.6881 -176.9454 62.6732 -56.4897 -55.1475 -175.529 65.3081 37.9837 -86.0306 159.8105 -2.4312 179.3382 124.4815 -53.7491 -124.8514 56.918 168.5944 -10.4317 102.3188 -161.7947 112.7046 18.5599 -179.682 61.6098 -60.942 30.7392 151.8262 -89.7081 -80.1182 40.9688 159.4344 43.7647 -53.0056 -151.1315 52.8675 -68.6758 172.0859 -9.1072 113.2392 -126.9071 -23.7601 -16.4286 -7.2933 92.9509 -63.2651 -159.892 21.8999 -66.0481 106.7223 -158.59 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03271 -0.00529 0.00043 0.00145 0.00179 0.00290 0.00330 0.00409 0.00483 0.00612 0.00667 0.00870 0.00922 0.01260 0.01315 0.01463 0.01648 0.01686 0.01802 0.01932 0.01996 0.02091 0.02292 0.02462 0.02569 0.02728 0.03177 0.03356 0.03694 0.03721 0.03894 0.04171 0.04311 0.04464 0.04477 0.04572 0.04738 0.04966 0.05357 0.05426 0.05792 0.06436 0.06721 0.06914 0.07300 0.07744 0.07832 0.08076 0.08317 0.08434 0.08554 0.08812 0.09356 0.09775 0.10674 0.10775 0.10905 0.11127 0.12167 0.12345 0.12533 0.12867 0.12902 0.13237 0.13326 0.13747 0.14595 0.15114 0.15495 0.16868 0.17947 0.18060 0.19089 0.19311 0.19479 0.19792 0.20674 0.21139 0.22312 0.22767 0.25975 0.26600 0.27227 0.28164 0.28801 0.29596 0.30154 0.30964 0.31846 0.32132 0.32614 0.32726 0.33227 0.33652 0.33992 0.34203 0.34480 0.34668 0.34902 0.35027 0.35148 0.35313 0.35573 0.35778 0.36379 0.36523 0.36805 0.36935 0.37145 0.37942 0.38876 0.40463 0.42198 0.45167 0.48376 0.52799 0.53831 0.56657 0.66273 0.88287 R25 R31 A79 R36 D101 1 -0.64920 0.64404 -0.14667 -0.13716 -0.12762 A84 D78 A83 A71 A74 Angle between quadratic step and forces= 82.15 degrees. 1 2 0.00038653 0.00000009 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.55701 2.72968 2.04798 2.68506 2.04478 2.66836 2.47368 2.59381 2.04394 2.73415 2.83388 2.59449 2.89858 2.06993 2.05970 2.67866 2.91131 2.88462 2.63272 2.77723 2.08645 2.07685 2.05827 2.46535 2.28166 2.28891 2.71703 2.06146 2.06427 2.06088 2.27019 2.05189 2.06140 2.06090 2.69477 4.00868 2.06240 2.06385 2.06229 5.67885 6.22935 4.92366 4.77867 4.86767 4.83913 2.12974 2.09708 2.05636 2.07067 2.14185 2.07063 2.11198 2.01292 2.15828 2.11319 2.09295 2.07703 2.07435 2.06001 2.14862 2.06636 2.01552 2.20104 2.03235 1.89524 1.88672 1.85771 1.90965 1.87661 1.92143 1.92608 1.91562 1.99271 1.82937 1.87480 2.08498 2.12385 1.93952 1.87014 1.82832 1.84822 1.83226 2.35539 2.00711 1.92033 2.06043 2.00421 2.09890 2.17995 2.09708 1.93056 1.90433 1.90999 1.90925 1.90737 1.90210 1.83577 1.92176 1.92189 1.92334 1.92376 1.93499 2.06845 2.18831 1.94226 1.91903 1.88056 1.90539 1.91672 1.89936 1.77700 2.09886 1.37201 1.15495 1.51267 1.75530 1.45370 1.69749 2.82844 1.57598 1.73091 1.86708 1.60142 3.63858 4.25677 3.08865 2.77152 1.93483 2.66335 -0.00754 -3.13877 3.13005 -0.00118 -0.00209 3.11625 -3.13978 -0.02143 0.00778 -3.13202 3.13944 -0.00037 0.00216 -3.13280 -3.14137 0.00685 3.13551 -0.00424 -0.01188 3.10872 3.12315 -0.03944 0.01187 -3.10375 -3.10760 0.05996 2.48624 -1.70169 0.32929 -0.67731 1.41795 -2.83426 -3.09785 0.01172 0.01843 3.12801 1.39104 -0.82423 -2.88717 -0.72422 -2.93950 1.28075 -2.74707 1.32083 -0.74211 -1.38693 0.79057 2.83725 2.62267 -0.53506 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-0.93824 -2.17925 0.99328 2.94256 -0.18204 1.78564 -2.82372 1.96720 0.32407 -3.13600 1.07533 -1.06359 0.53581 2.64915 -1.56639 -1.39893 0.71441 2.78206 0.76374 -0.92522 -2.63783 0.92325 -1.19809 3.00400 -0.15809 1.97724 -2.21412 -0.41515 -0.28758 -0.12712 1.62242 -1.10396 -2.79049 0.38251 -1.15248 1.86290 -2.76766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001987 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.549055e-09 PCM SMD-Coulomb. 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10.569109 11.372142 11.058574 9.960448 2.071031 1.092145 1.779529 0.000000 6.990864 7.581823 7.821449 7.506509 6.922233 6.611971 7.089035 6.174255 6.631725 6.362723 6.364691 3.940626 4.682757 7.062139 8.103375 8.639345 7.965344 8.055571 7.317094 6.781493 5.573085 7.291667 4.553704 6.730050 7.849450 6.492271 6.478830 2.760873 9.231860 9.963803 9.818826 8.561196 2.042856 1.091318 1.785990 1.775654 0.000000 6.545889 7.740062 8.305643 7.794114 6.609767 5.827984 6.527372 5.269733 4.678918 4.032788 4.723087 3.378323 4.625750 6.298357 8.424617 9.518873 8.491263 7.010391 7.282024 5.959737 2.933636 4.394332 5.511956 6.609318 6.689304 5.378545 4.560026 3.318619 10.358152 11.294228 10.587111 10.010542 3.262865 3.400708 3.005116 3.431460 4.472258 0.000000 9.637939 10.631830 10.841715 10.087138 9.030045 8.734917 8.523200 7.049046 6.930031 6.977254 7.881497 5.064312 6.222739 9.644134 11.395269 11.935536 10.472353 9.123042 8.901071 6.972056 6.033348 7.502478 6.859707 7.260388 7.807229 6.052836 8.049392 4.487811 12.450358 13.387460 12.706590 11.817678 3.586479 3.960709 4.600874 3.296430 4.727544 3.853334 0.000000 8.204801 8.935699 8.659281 7.600643 6.721232 7.040996 5.837606 4.497956 5.019091 5.743334 6.622898 3.411427 3.849337 8.642666 9.871173 9.638956 7.650199 6.490961 5.848643 3.886180 5.292493 6.539759 4.280658 3.781867 4.788366 3.111350 7.288184 3.251902 9.782731 10.754788 9.895993 9.035953 3.139786 4.484112 5.207683 4.749460 4.860623 5.117970 3.886733 0.000000 7.962229 9.080641 9.172225 8.160755 6.882076 6.715572 6.012700 4.527465 3.905341 4.332029 5.705826 3.845032 4.653920 8.109192 10.027528 10.403101 8.510589 6.190292 6.577021 4.252591 3.818022 4.535312 5.758069 5.016810 4.666805 3.273187 6.127227 4.366590 10.863261 11.922052 10.788210 10.432981 4.548586 5.627725 5.788400 5.711877 6.536586 3.662689 4.090655 3.687334 0.000000 7.352158 8.353479 8.493168 7.661898 6.552361 6.324468 6.012756 4.537056 4.443873 4.577610 5.512629 2.634957 3.793373 7.479330 9.201707 9.634278 8.059686 6.604848 6.454751 4.617844 3.736155 5.225697 4.601838 5.021151 5.486484 3.800810 5.847996 2.415460 10.143286 11.125093 10.320307 9.577231 2.121301 3.168034 3.567464 3.244426 4.044696 2.605489 2.528764 2.575861 2.560760 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:20,29,34,1,2,11,10,4,7,6,5,3,13,8,23,16,33,9,12,28;38;39;40;41;42/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.1,20.2;;;;;/rA:42C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHH2CHHHO3CHHHBrBrBrBrSn5/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;s28;s33;s34;s34;s34;;;;;s33s38s39s40s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1986640 0.0590660 0.0567761 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= 621 621 621 621 621 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -11220.5419704565 -11220.5419705 1 1.120319457640e+04 -3.570228229644e+04 8.815919249277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146582217 LenY= 2146139327 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. 12762 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= 630000000 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= 2.41D+02 7.01D+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= 2.24D+01 5.19D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 6.05D-01 1.26D-01. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 1.40D-02 1.56D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.05D-04 1.58D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 4.21D-07 9.41D-05. 100 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 1.43D-09 4.25D-06. 21 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 5.07D-12 2.27D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 1.87D-14 1.26D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 1.45D-15 2.50D-09. 3 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 2.21D-15 2.51D-09. 3 vectors produced by pass 11 Test12= 7.02D-14 1.00D-09 XBig12= 2.12D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 889 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.875 34.730 350.952 -71.203 -10.038 313.488 391.510 31.192 342.475 -63.054 -14.126 320.816 (Enter /share/apps/g16/l716.exe) PT31828.800S 2022-02-12T05:48:19.000 -485.31247 -485.30592 -485.29843 -485.29643 -63.30512 -63.29850 -63.29109 -63.28906 -57.13198 -57.13024 -57.13014 -57.12540 -57.12363 -57.12347 -57.11785 -57.11627 -57.11618 -57.11590 -57.11421 -57.11410 -19.70376 -19.63993 -19.63782 -19.62543 -19.59730 -10.66945 -10.66306 -10.62245 -10.61557 -10.61074 -10.61027 -10.60167 -10.59153 -10.59080 -10.57712 -10.57077 -10.56954 -10.55539 -10.52678 -8.99192 -8.98525 -8.97782 -8.97579 -6.81803 -6.81149 -6.81068 -6.81032 -6.80400 -6.80348 -6.80347 -6.80177 -6.79684 -6.79652 -6.79468 -6.79426 -2.84946 -2.84719 -2.84686 -2.84288 -2.84064 -2.84047 -2.84047 -2.84016 -2.83494 -2.83366 -2.83365 -2.83320 -2.83290 -2.83261 -2.83105 -2.83067 -2.82685 -2.82684 -2.82450 -2.82449 -1.25000 -1.21428 -1.18182 -1.14593 -1.10714 -1.01098 -0.93975 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5.76031 5.85117 5.89788 5.91187 6.65263 6.69386 6.73603 6.83441 7.57022 7.57494 7.58477 7.59061 7.59864 7.61145 7.61979 7.62482 7.63663 7.63829 7.64434 7.65369 14.44149 23.56192 23.81359 23.84354 23.86652 23.89446 23.93970 23.94566 23.95015 23.96032 23.99850 24.02742 24.15794 24.18233 24.26012 48.21917 48.25256 48.28284 48.37179 49.94852 49.99417 50.01798 50.07915 50.15602 290.73038 290.73433 290.74152 290.74707 290.75550 290.76678 290.77442 290.78036 290.79442 290.79800 290.80685 290.809881020 .728501020 .773211020 .81092 1020.92129 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 H C H H H O C H H H Br Br Br Br Sn -0.019106 -0.126404 0.260176 -0.130831 -0.039275 -0.085383 -0.143693 -0.124449 -0.369664 -0.011650 -0.076837 -0.561506 0.474954 0.184146 0.183644 -0.323468 0.199938 0.217537 0.186034 -0.331026 0.211914 0.213357 -0.415929 0.162605 0.159574 0.167695 0.208967 0.382660 -0.232491 0.187450 0.182143 0.185818 -0.677818 -0.176026 0.149085 0.154376 0.166775 -0.463457 -0.397852 -0.448409 -0.394777 1.311204 -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 29 33 34 38 39 40 41 42 C C C C C C C C O C C O C O C O C O C Br Br Br Br Sn 0.165040 0.057239 0.260176 0.069107 -0.039275 -0.085383 0.259878 -0.124449 -0.369664 0.413621 0.132130 -0.561506 0.474954 -0.323468 0.158849 -0.415929 0.322920 -0.295158 0.294210 -0.463457 -0.397852 -0.448409 -0.394777 1.311204 0.00000 1.07874531e+01 -1.59083726e+00 2.86484874e-01 4.40874579e+02 3.47299562e+01 3.50952037e+02 -7.12027210e+01 -1.00383713e+01 3.13488287e+02 -905.6716 -9.5678 -0.0035 0.0086 0.0086 4.0297 7.5169 15.2893 18.9201 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 -905.6716 12.8788 18.5720 19.0452 37.9077 40.5619 49.8032 64.2181 71.5268 81.9457 86.9442 92.9474 100.3507 104.9879 107.0243 128.4259 138.8288 142.2951 153.4297 168.2137 177.6985 182.9077 201.5428 207.9709 211.3590 230.1687 235.8694 242.1012 261.3622 265.9118 268.5175 281.2609 311.7887 326.1457 343.9636 357.1768 372.8064 397.4181 445.0466 451.9539 487.1500 519.8512 536.1715 560.6021 606.6572 645.3777 673.2398 696.3196 735.0605 754.2905 785.7626 797.6323 835.6716 845.2022 852.8881 892.1308 913.3454 929.3049 978.2463 1001.3441 1005.6056 1014.9355 1046.9282 1064.7423 1100.1196 1118.8578 1147.0978 1173.7936 1176.6145 1187.3368 1189.6929 1210.6577 1216.0893 1224.5781 1246.2206 1274.0171 1289.0555 1302.0658 1348.7371 1362.5019 1377.4090 1382.4499 1388.1998 1401.0044 1415.7375 1424.0998 1441.9147 1443.9954 1479.6902 1482.2533 1486.8512 1493.5015 1496.5624 1497.4606 1500.8643 1503.5575 1527.6422 1554.1875 1568.2850 1630.2556 1677.8796 1773.5429 1831.1996 2985.4712 3049.8594 3064.4529 3071.9751 3074.6437 3082.5352 3144.8662 3149.0327 3149.3449 3155.6987 3169.5537 3170.9683 3180.9762 3211.1701 3229.4443 3245.0165 3249.5064 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