Gaussian 16 GINC-WATSON GMALLOCI remark line goes here ES64L-G16RevA.03 23-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 208.17389999999995 1 1 AuxInfo=1/0/N:1;2;10;13;17;20;21;22;23;27;28;29;31;33;35;7;16;3;4;5;6;8;9;11;12;14;15;18;19;24;25;26;30;32;34;36/rA:36nC0C0H0H0H0H0N0H0H0C0H0H0C0H0H0N0C0H0H0C0C0C0C0H0H0H0C0C0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.748,.025,1.68;1.94,-.884,.772;2.468,-1.834,.631;1.01,-1.107,1.274;3.028,-.457,2.606;2.209,.939,1.887;4.02,.423,.975;4.542,1.071,1.545;4.606,-.392,.869;3.76,1.024,-.38;4.72,1.209,-.844;3.248,1.96,-.209;2.894,.074,-1.193;3.463,-.83,-1.435;2.667,.566,-2.13;1.672,-.208,-.478;.665,-.872,-1.317;.569,-.279,-2.219;1.011,-1.86,-1.623;-.682,-1.011,-.644;-1.154,-2.256,-.356;-2.417,-2.45,.253;-3.186,-1.38,.563;-4.149,-1.514,1.024;-2.756,-3.449,.462;-.563,-3.121,-.603;-1.485,.137,-.334;-2.743,-.06,.274;-3.554,1.063,.58;-4.511,.898,1.043;-3.141,2.323,.288;-3.765,3.168,.517;-1.886,2.525,-.329;-1.569,3.525,-.567;-1.083,1.469,-.626;-.131,1.644,-1.088; g16 Output=mol.log NProcShared=12 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 7 7 7 10 10 10 13 13 13 16 17 17 17 20 20 21 21 22 22 23 23 27 27 28 29 29 31 31 33 33 35 2 5 6 7 3 4 16 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 22 26 23 25 24 28 28 35 29 30 31 32 33 34 35 36 1.5178 1.0808 1.0811 1.5078 1.096 1.0801 1.4461 1.0086 1.0094 1.5049 1.0822 1.0805 1.521 1.0952 1.0824 1.4436 1.4693 1.0837 1.0906 1.5122 1.3623 1.4349 1.4155 1.0763 1.3536 1.0755 1.076 1.422 1.411 1.4217 1.4186 1.0758 1.3577 1.0751 1.413 1.0757 1.3595 1.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 5 5 6 1 1 1 3 3 4 1 1 1 8 8 9 7 7 7 11 11 12 10 10 10 14 14 15 2 2 13 16 16 16 18 18 19 17 17 21 20 20 22 21 21 23 22 22 24 20 20 28 23 23 27 28 28 30 29 29 32 31 31 34 27 27 33 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 5 6 7 6 7 7 3 4 16 4 16 16 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 13 17 17 18 19 20 19 20 20 21 27 27 22 26 26 23 25 25 24 28 28 28 35 35 27 29 29 30 31 31 32 33 33 34 35 35 33 36 36 112.543 110.8222 109.1157 110.0074 107.4431 106.6764 109.8544 107.6969 109.6216 107.196 112.5363 109.7963 109.9963 109.0103 112.3743 106.1188 109.9789 109.1592 107.5211 106.5779 109.2809 109.8843 112.4994 110.8461 109.7454 107.3508 109.8299 107.0293 112.8282 109.8783 111.257 114.1631 112.6814 106.7798 110.62 113.4471 106.8742 109.9875 108.9166 119.1263 121.4074 119.4478 121.6927 119.7165 118.588 119.8069 119.4834 120.7095 120.5371 120.6787 118.7813 118.707 123.1616 118.126 119.6634 120.8561 119.4788 118.6822 120.9538 120.3622 120.4666 119.7855 119.7466 119.4231 120.5959 119.9806 121.0572 119.494 119.4488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 5 6 6 6 7 7 7 2 2 2 5 5 5 6 6 6 1 1 3 3 4 4 1 1 1 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 14 14 15 15 2 2 2 13 13 13 16 16 18 18 19 19 17 17 27 27 17 17 21 21 20 20 26 26 21 21 25 25 22 22 24 24 20 20 35 35 20 20 28 28 23 23 27 27 28 28 30 30 29 29 32 32 31 31 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 27 27 27 27 22 22 22 22 23 23 23 23 28 28 28 28 28 28 28 28 35 35 35 35 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 3 4 16 3 4 16 3 4 16 8 9 10 8 9 10 8 9 10 13 17 13 17 13 17 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 17 2 17 2 17 18 19 20 18 19 20 21 27 21 27 21 27 22 26 22 26 28 35 28 35 23 25 23 25 24 28 24 28 27 29 27 29 23 29 23 29 33 36 33 36 30 31 30 31 32 33 32 33 34 35 34 35 27 36 27 36 -52.2905 64.1429 -176.4394 -175.9457 -59.5123 59.9054 66.8771 -176.6896 -57.2719 176.6816 -67.3512 53.7942 -61.0282 54.9391 176.0844 56.9091 172.8763 -65.9783 63.3993 -167.6965 -59.1698 69.7345 -178.4809 -49.5767 -175.7381 66.4792 -53.3552 61.3647 -56.4181 -176.2524 -54.6782 -172.4609 67.7048 -68.0567 175.9582 56.5284 51.2917 -64.6934 175.8768 174.7721 58.787 -60.6428 -62.9599 167.3515 59.8228 -69.8659 179.1686 49.48 -179.2223 -63.2847 59.4502 -51.0393 64.8983 -172.3668 -114.7943 66.7778 125.6941 -52.7338 8.8761 -169.5518 -178.9431 0.4333 -0.484 178.8925 178.9425 -0.1928 0.5196 -178.6157 -0.0182 179.8206 -179.4014 0.4373 179.8531 0.4789 0.0164 -179.3579 -0.4275 179.1011 -179.8126 -0.284 -0.0746 -179.6097 179.1046 -0.4305 179.1353 -0.8657 -0.0047 179.9943 0.4396 -179.0769 179.969 0.4526 179.5629 -0.0302 0.0546 -179.5385 179.3716 -0.416 -0.2245 179.9879 0.4312 -179.5678 -179.3552 0.6459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 36 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00421 0.00549 0.00736 0.00749 0.01074 0.01517 0.01563 0.01793 0.01840 0.01954 0.02043 0.02121 0.02135 0.02198 0.02240 0.02269 0.02286 0.02312 0.02347 0.02414 0.02450 0.02467 0.03133 0.04112 0.04574 0.04762 0.04947 0.05176 0.05557 0.05735 0.06049 0.06218 0.06547 0.06736 0.07774 0.07804 0.08213 0.08483 0.08984 0.09118 0.09347 0.10239 0.11846 0.12088 0.13558 0.14684 0.14953 0.15892 0.15978 0.15988 0.16000 0.16003 0.16019 0.16145 0.18262 0.20793 0.21953 0.22075 0.22346 0.22767 0.23446 0.24513 0.24812 0.28460 0.29025 0.29852 0.30153 0.30627 0.31706 0.33227 0.34104 0.34264 0.34810 0.35612 0.35677 0.35735 0.35787 0.35896 0.35960 0.36027 0.36439 0.36459 0.36491 0.36518 0.36548 0.36586 0.36786 0.37128 0.38117 0.38426 0.39886 0.40148 0.41079 0.42435 0.43398 0.44365 0.45987 0.46177 0.50895 0.51173 0.52578 0.53729 -4.17912804e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.87600 2.05982 2.06103 2.85722 2.09148 2.06451 2.76406 1.93452 1.93778 2.85630 2.05998 2.06092 2.87743 2.09066 2.06683 2.76355 2.78572 2.07138 2.08538 2.86406 2.61116 2.71334 2.67535 2.05369 2.59691 2.05166 2.05352 2.68733 2.71369 2.68968 2.68670 2.05370 2.60130 2.05201 2.67461 2.05236 2.60464 2.04717 1.95509 1.94223 1.91277 1.91598 1.87670 1.85735 1.91622 1.87922 1.92862 1.86845 1.95862 1.91008 1.91914 1.91114 1.95403 1.84876 1.91733 1.91047 1.87686 1.85692 1.91372 1.91631 1.95585 1.94046 1.91764 1.87491 1.92854 1.86832 1.96260 1.90880 1.92743 1.96594 1.94546 1.86193 1.93903 1.98571 1.86079 1.91393 1.89813 2.08320 2.11854 2.08083 2.12556 2.07954 2.07807 2.09462 2.08618 2.10239 2.10620 2.10391 2.07308 2.07534 2.14568 2.06210 2.08609 2.11508 2.08201 2.06902 2.11137 2.10280 2.09900 2.09272 2.09147 2.08760 2.10476 2.09082 2.11341 2.07948 2.09003 -0.90717 1.12120 -3.07676 -3.05939 -1.03102 1.05420 1.17430 -3.08052 -0.99530 3.07349 -1.18520 0.93698 -1.08061 0.94389 3.06606 0.97154 2.99604 -1.16497 1.07706 -3.01839 -1.06803 1.11970 -3.13963 -0.95191 -3.06667 1.16411 -0.93600 1.07898 -0.97342 -3.07353 -0.94411 -2.99651 1.18657 -1.18253 3.07410 0.99308 0.90026 -1.12630 3.07586 3.05216 1.02560 -1.05542 -1.07541 3.00850 1.07430 -1.12498 -3.13579 0.94812 -3.03276 -1.01129 1.13773 -0.85487 1.16660 -2.96757 -2.01421 1.16543 2.18559 -0.91795 0.15699 -2.94656 -3.10448 0.03050 -0.00010 3.13488 3.09761 -0.03097 -0.00599 -3.13457 0.00385 -3.14084 -3.13113 0.00737 3.13692 -0.00128 -0.00155 -3.13975 -0.00485 3.13157 3.14006 -0.00669 0.00844 -3.12808 3.13765 0.00112 3.12404 -0.04197 -0.00463 3.11254 0.00548 -3.13381 -3.14127 0.00262 3.14015 -0.00295 0.00090 3.14099 -3.13818 -0.00058 0.00192 3.13951 0.00443 -3.11259 -3.14116 0.02500 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.87600 2.05982 2.06103 2.85722 2.09149 2.06451 2.76406 1.93452 1.93778 2.85630 2.05998 2.06092 2.87743 2.09066 2.06683 2.76354 2.78572 2.07138 2.08538 2.86406 2.61116 2.71334 2.67535 2.05369 2.59691 2.05166 2.05352 2.68733 2.71370 2.68968 2.68669 2.05370 2.60130 2.05201 2.67461 2.05236 2.60464 2.04717 1.95509 1.94223 1.91277 1.91598 1.87670 1.85735 1.91622 1.87922 1.92862 1.86845 1.95862 1.91008 1.91914 1.91113 1.95403 1.84876 1.91733 1.91047 1.87686 1.85692 1.91372 1.91631 1.95585 1.94047 1.91764 1.87491 1.92854 1.86832 1.96260 1.90881 1.92744 1.96595 1.94547 1.86193 1.93903 1.98571 1.86079 1.91393 1.89813 2.08320 2.11854 2.08083 2.12556 2.07954 2.07807 2.09462 2.08618 2.10238 2.10620 2.10391 2.07308 2.07534 2.14568 2.06210 2.08609 2.11508 2.08201 2.06902 2.11137 2.10279 2.09900 2.09272 2.09147 2.08761 2.10476 2.09081 2.11341 2.07948 2.09003 -0.90717 1.12120 -3.07676 -3.05939 -1.03103 1.05420 1.17430 -3.08052 -0.99530 3.07349 -1.18519 0.93699 -1.08061 0.94389 3.06607 0.97154 2.99604 -1.16496 1.07706 -3.01838 -1.06803 1.11971 -3.13963 -0.95189 -3.06668 1.16411 -0.93600 1.07897 -0.97343 -3.07354 -0.94412 -2.99652 1.18656 -1.18253 3.07410 0.99307 0.90026 -1.12630 3.07586 3.05216 1.02560 -1.05542 -1.07540 3.00849 1.07430 -1.12499 -3.13579 0.94810 -3.03277 -1.01131 1.13771 -0.85486 1.16660 -2.96757 -2.01420 1.16544 2.18560 -0.91795 0.15700 -2.94654 -3.10447 0.03050 -0.00010 3.13488 3.09760 -0.03098 -0.00599 -3.13457 0.00385 -3.14084 -3.13113 0.00737 3.13692 -0.00128 -0.00155 -3.13975 -0.00485 3.13158 3.14007 -0.00669 0.00844 -3.12808 3.13765 0.00112 3.12404 -0.04197 -0.00463 3.11254 0.00548 -3.13381 -3.14127 0.00262 3.14015 -0.00295 0.00089 3.14099 -3.13818 -0.00058 0.00192 3.13951 0.00443 -3.11259 -3.14116 0.02500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000022 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.919493e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 7 7 7 10 10 10 13 13 13 16 17 17 17 20 20 21 21 22 22 23 23 27 27 28 29 29 31 31 33 33 35 2 5 6 7 3 4 16 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 22 26 23 25 24 28 28 35 29 30 31 32 33 34 35 36 1.5219 1.09 1.0907 1.512 1.1068 1.0925 1.4627 1.0237 1.0254 1.5115 1.0901 1.0906 1.5227 1.1063 1.0937 1.4624 1.4741 1.0961 1.1035 1.5156 1.3818 1.4358 1.4157 1.0868 1.3742 1.0857 1.0867 1.4221 1.436 1.4233 1.4217 1.0868 1.3765 1.0859 1.4153 1.0861 1.3783 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 1 3 3 4 1 1 1 8 8 9 7 7 7 11 11 12 10 10 10 14 14 15 2 2 13 16 16 16 18 18 19 17 17 21 20 20 22 21 21 23 22 22 24 20 20 28 23 23 27 28 28 30 29 29 32 31 31 34 27 27 33 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 5 6 7 6 7 7 3 4 16 4 16 16 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 13 17 17 18 19 20 19 20 20 21 27 27 22 26 26 23 25 25 24 28 28 28 35 35 27 29 29 30 31 31 32 33 33 34 35 35 33 36 36 112.0182 111.2817 109.5938 109.7775 107.5267 106.418 109.7914 107.6712 110.5019 107.0545 112.2205 109.4393 109.9585 109.5 111.9575 105.9263 109.8551 109.4619 107.5363 106.3937 109.6481 109.7963 112.0618 111.1804 109.8727 107.4244 110.4972 107.0468 112.4487 109.3664 110.4336 112.6402 111.4669 106.6807 111.0984 113.7728 106.6152 109.6599 108.7551 119.3584 121.3834 119.2228 121.7853 119.1491 119.0645 120.0129 119.529 120.4578 120.6762 120.545 118.7785 118.9083 122.9383 118.1494 119.5239 121.1849 119.2905 118.5461 120.9723 120.4814 120.2639 119.9039 119.8322 119.6109 120.5937 119.795 121.0895 119.1457 119.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 5 5 5 6 6 6 7 7 7 2 2 2 5 5 5 6 6 6 1 1 3 3 4 4 1 1 1 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 14 14 15 15 2 2 2 13 13 13 16 16 18 18 19 19 17 17 27 27 17 17 21 21 20 20 26 26 21 21 25 25 22 22 24 24 20 20 35 35 20 20 28 28 23 23 27 27 28 28 30 30 29 29 32 32 31 31 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 27 27 27 27 22 22 22 22 23 23 23 23 28 28 28 28 28 28 28 28 35 35 35 35 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 3 4 16 3 4 16 3 4 16 8 9 10 8 9 10 8 9 10 13 17 13 17 13 17 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 17 2 17 2 17 18 19 20 18 19 20 21 27 21 27 21 27 22 26 22 26 28 35 28 35 23 25 23 25 24 28 24 28 27 29 27 29 23 29 23 29 33 36 33 36 30 31 30 31 32 33 32 33 34 35 34 35 27 36 27 -51.9769 64.2401 -176.2854 -175.2903 -59.0733 60.4012 67.2822 -176.5008 -57.0263 176.0979 -67.9068 53.6851 -61.9146 54.0807 175.6726 55.6651 171.6604 -66.7477 61.7113 -172.9412 -61.1936 64.1539 -179.8877 -54.5402 -175.7075 66.6986 -53.6286 61.8208 -55.7731 -176.1003 -54.0937 -171.6876 67.9852 -67.7538 176.1328 56.8991 51.5811 -64.5323 176.234 174.876 58.7626 -60.4711 -61.6163 172.3742 61.5531 -64.4564 -179.6675 54.323 -173.7642 -57.9427 65.1869 -48.9803 66.8412 -170.0292 -115.4055 66.7744 125.2253 -52.5948 8.9949 -168.8252 -177.8733 1.7475 -0.0057 179.6152 177.4799 -1.7746 -0.3432 -179.5976 0.2205 -179.9568 -179.4007 0.422 179.7325 -0.0734 -0.0886 -179.8945 -0.278 179.426 179.9125 -0.3835 0.4837 -179.226 179.7741 0.0644 178.9944 -2.4047 -0.2654 178.3356 0.314 -179.5543 -179.9813 0.1504 179.9172 -0.1689 0.0515 179.9653 -179.8045 -0.0334 0.1097 179.8808 0.2541 -178.3385 -179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 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0.8359282 0.2927150 0.2486830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 1 1 1 1 7 1 1 6 1 1 6 1 1 7 6 1 1 6 6 6 6 1 1 1 6 6 6 1 6 1 6 1 6 1 0.001046982 -0.001857254 -0.003596508 0.004025393 0.002718516 0.002500031 0.003314053 -0.006454651 -0.000597085 -0.006895340 -0.001754795 0.003887611 0.001710879 -0.003041255 0.005376857 -0.002842501 0.005667248 0.001552529 -0.010829180 0.001944723 -0.003260337 0.006734560 0.008533159 0.007184653 0.008342747 -0.010928563 -0.001272166 -0.000745951 -0.004166567 -0.000676293 0.004818288 0.000691840 -0.002571754 -0.003019202 0.006036659 0.001102578 0.004751942 0.004121427 0.002848146 0.003799309 -0.006296042 -0.001801048 -0.001897400 0.003467728 -0.006621284 -0.010776564 0.005068651 -0.001940949 0.000238845 0.000889471 0.006855354 -0.000542518 0.004494823 -0.006876564 0.001402798 -0.007764936 -0.002791916 0.007050937 0.012002997 -0.004879051 -0.008027430 -0.010117893 0.003873127 0.010049125 -0.008149403 -0.004425196 -0.005983989 0.012165172 0.001867287 -0.006911945 -0.000245975 0.003442568 -0.002112984 -0.006872049 0.001516748 0.004788184 -0.005481190 -0.001513598 0.011240164 0.000805865 -0.004928295 -0.011583227 -0.003414233 0.006007733 -0.001905087 -0.010537466 0.001497916 -0.006819455 -0.001859748 0.003476484 0.005556225 0.009649176 -0.003495819 -0.004369761 0.006161617 0.001767294 -0.008510855 0.007806073 0.003296612 0.002356186 0.006936149 -0.001480076 0.004856133 -0.010507498 -0.002622745 0.007690639 0.000288226 -0.002702844 0.012165172 0.005604007 3 -692.431582515 PT4539.200S 2021-10-23T10:04:52.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C H H H H N H H C H H C H H N C H H C C C C H H H C C C H C H C H C H -0.096607 -0.044963 0.115401 0.152168 0.181007 0.184288 -0.471221 0.376101 0.365697 -0.098101 0.181162 0.185013 -0.044566 0.118077 0.151653 -0.436503 -0.097937 0.127180 0.104265 0.050541 -0.147483 -0.100258 -0.132955 0.101809 0.103236 0.100697 0.065045 0.082879 -0.141274 0.101341 -0.100593 0.101119 -0.108120 0.100084 -0.131023 0.102842 1.00000 -10.23437 -10.22332 -10.20345 -10.20302 -10.20221 -10.19476 -10.19436 -10.19352 -10.19349 -10.19309 -10.19270 -10.19107 -1.03025 -0.94411 -0.87564 -0.82461 -0.80718 -0.79088 -0.75466 -0.74215 -0.72472 -0.68314 -0.67350 -0.63095 -0.62073 -0.61415 -0.59009 -0.57994 -0.54385 -0.51553 -0.51091 -0.50444 -0.49641 -0.49206 -0.48177 -0.47399 -0.45063 -0.44071 -0.43218 -0.42142 -0.41522 -0.40709 -0.39930 -0.39394 -0.39232 -0.38536 -0.37971 -0.37076 -0.36320 -0.33748 -0.32921 -0.32808 -0.28468 -0.24896 -0.23917 -0.21931 -0.04498 -0.01381 0.02222 0.03388 0.07404 0.08064 0.08902 0.09795 0.10314 0.10936 0.11549 0.12050 0.12688 0.13239 0.14211 0.14964 0.15003 0.15473 0.16083 0.16579 0.17572 0.18003 0.18987 0.19163 0.19826 0.19899 0.20876 0.22029 0.23266 0.24215 0.24625 0.25901 0.26364 0.29180 0.31057 0.31376 0.32644 0.35454 0.37075 0.45268 0.46780 0.47607 0.48581 0.49018 0.49825 0.50734 0.51547 0.51798 0.52749 0.53552 0.54300 0.54897 0.55339 0.55598 0.56550 0.57940 0.58708 0.59395 0.60124 0.60742 0.60983 0.61140 0.61337 0.61932 0.62514 0.63140 0.64593 0.65803 0.66669 0.67064 0.68922 0.71668 0.72472 0.74157 0.75227 0.76195 0.77269 0.77527 0.78752 0.79649 0.80541 0.80966 0.81842 0.81920 0.82807 0.83384 0.83844 0.84524 0.85725 0.85960 0.86994 0.87254 0.89255 0.89744 0.90487 0.91298 0.92370 0.92622 0.93560 0.93993 0.96111 0.97927 0.99863 1.00702 1.01803 1.04332 1.05894 1.06425 1.09269 1.11384 1.13049 1.15310 1.17893 1.18418 1.20783 1.22548 1.22764 1.24298 1.25081 1.25892 1.28561 1.30809 1.33822 1.35437 1.35578 1.37019 1.38190 1.40414 1.41219 1.42718 1.43401 1.44597 1.47595 1.48087 1.49543 1.51828 1.53957 1.55970 1.59135 1.61004 1.65711 1.66668 1.71991 1.73120 1.73605 1.75022 1.77321 1.78159 1.79194 1.80726 1.83068 1.83541 1.84613 1.85502 1.86171 1.87308 1.87575 1.89174 1.90069 1.90753 1.91026 1.91712 1.92226 1.92894 1.94366 1.95609 1.96588 1.97493 1.99308 1.99989 2.00456 2.02213 2.05130 2.05570 2.06401 2.06619 2.09062 2.09875 2.11097 2.13244 2.13493 2.18319 2.18886 2.19931 2.20028 2.23836 2.25253 2.25471 2.27175 2.27897 2.28585 2.29745 2.30267 2.30934 2.31915 2.32782 2.34584 2.35637 2.36654 2.38444 2.38854 2.39957 2.40883 2.42447 2.43259 2.43378 2.45667 2.46605 2.47113 2.48674 2.49662 2.51478 2.52603 2.53739 2.55088 2.56753 2.58836 2.58915 2.59481 2.61600 2.62208 2.62896 2.63064 2.64131 2.66486 2.67809 2.69077 2.70881 2.71505 2.72005 2.73326 2.74112 2.75079 2.77994 2.80184 2.81289 2.82018 2.82942 2.83324 2.86666 2.87054 2.89051 2.92165 2.94307 2.96197 2.99265 3.02531 3.04099 3.11007 3.16370 3.16918 3.18374 3.24039 3.24503 3.24878 3.25363 3.26381 3.27601 3.29096 3.31944 3.35322 3.39042 3.40653 3.41017 3.43621 3.44069 3.47738 3.48508 3.49949 3.54415 3.77574 3.86972 4.06647 4.10754 4.13494 4.14161 4.15829 4.16349 4.21724 4.34981 4.35579 4.40992 4.48210 4.50032 4.58102 4.62927 4.66666 4.69009 4.91771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C H H H H N H H C H H C H H N C H H C C C C H H H C C C H C H C H C H -0.098483 -0.046236 0.116474 0.152311 0.183150 0.185053 -0.476475 0.378903 0.368692 -0.099666 0.183382 0.185595 -0.046161 0.119394 0.152957 -0.435511 -0.107674 0.127299 0.105419 0.057051 -0.146074 -0.103049 -0.139996 0.104926 0.105613 0.102702 0.060946 0.089055 -0.146843 0.104072 -0.102729 0.103733 -0.110173 0.102718 -0.136634 0.106256 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 18.5124 0.8507 3.4609 18.8523 -12.8708 -85.6741 -89.8310 6.4767 10.4229 -0.6131 49.9211 -22.8822 -27.0390 6.4767 10.4229 -0.6131 358.7977 5.8627 15.4334 16.1241 34.3956 85.4340 59.6165 3.0218 3.8919 4.4932 -2417.3065 -1218.6258 -484.5657 151.5427 195.8440 22.7559 13.2557 45.2432 20.7627 -790.3451 -657.0865 -317.3732 21.0853 -5.1168 25.7372 0 -692.4315825 8.747E-9 2.837E-6 37.1151426,-17.012318,-20.1028246,4.8152772,7.7491987,-0.4558249 C01 [X(C15H19N2)] 7.3017489 0.328878 1.3606712 0.000002063 0.000002836 -0.000003287 0.000001102 0.000002416 -0.000002087 0.000002056 0.000001887 -0.000001457 0.000002612 0.000001290 -0.000000279 0.000003706 0.000003752 -0.000003311 0.000001955 0.000002630 -0.000003130 0.000001900 0.000002830 -0.000004429 0.000000876 0.000003867 -0.000006625 0.000000898 0.000003897 -0.000005349 -0.000001889 0.000002172 -0.000006034 -0.000002076 0.000002546 -0.000006404 -0.000001468 0.000001988 -0.000005098 -0.000002071 0.000001395 -0.000002761 -0.000001398 0.000001366 -0.000003506 -0.000003203 0.000000148 -0.000003429 0.000000521 -0.000000592 -0.000002082 -0.000000504 -0.000000092 0.000000636 -0.000002671 -0.000001339 -0.000000164 -0.000000794 -0.000000302 0.000000399 -0.000000430 -0.000000672 0.000002205 0.000000824 -0.000002022 0.000003746 0.000002324 -0.000002026 0.000004993 0.000002093 -0.000001764 0.000005509 0.000002335 -0.000002831 0.000006850 0.000002916 -0.000001818 0.000006440 0.000001670 -0.000000754 0.000003126 0.000001350 -0.000000788 0.000001627 -0.000002020 -0.000002214 0.000005041 0.000000438 -0.000004021 0.000004312 0.000000487 -0.000002585 0.000005924 -0.000000437 -0.000001405 0.000002730 -0.000002128 -0.000003034 0.000003495 -0.000003591 -0.000001139 0.000001788 -0.000003055 -0.000002015 0.000000134 -0.000001765 -0.000002606 0.000000973 -0.000002627 -0.000001000 -0.000000497 208.17389999999995 AuxInfo=1/0/N:1;2;10;13;17;20;21;22;23;27;28;29;31;33;35;7;16;3;4;5;6;8;9;11;12;14;15;18;19;24;25;26;30;32;34;36/rA:36nC0C0H0H0H0H0N0H0H0C0H0H0C0H0H0N0C0H0H0C0C0C0C0H0H0H0C0C0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8836,-.0501,1.6967;1.9953,-.8929,.7929;2.4924,-1.8568,.5721;1.082,-1.1229,1.3466;3.206,-.6001,2.5809;2.3824,.8708,1.9972;4.1256,.3662,.9415;4.6961,.9868,1.5224;4.7062,-.4585,.7564;3.7906,1.0496,-.3643;4.7294,1.2481,-.8815;3.3063,1.9913,-.1035;2.8629,.1623,-1.1833;3.4044,-.7442,-1.5136;2.589,.7183,-2.0844;1.6546,-.1549,-.4231;.6629,-.8597,-1.2555;.565,-.2842,-2.1833;1.0255,-1.8617,-1.5425;-.6953,-1.0026,-.5984;-1.1685,-2.2633,-.2883;-2.4479,-2.4593,.2852;-3.2579,-1.3797,.5441;-4.2436,-1.5181,.9801;-2.7828,-3.4662,.5149;-.5447,-3.1286,-.4956;-1.5216,.1412,-.3329;-2.8221,-.0603,.2419;-3.6536,1.0653,.4928;-4.6353,.899,.9283;-3.2309,2.3399,.1901;-3.876,3.1913,.3854;-1.9496,2.5426,-.3761;-1.6197,3.5505,-.6101;-1.117,1.4735,-.6282;-.1288,1.6465,-1.0368; Gaussian 16 GINC-WATSON GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 208.17389999999995 AuxInfo=1/0/N:1;2;10;13;17;20;21;22;23;27;28;29;31;33;35;7;16;3;4;5;6;8;9;11;12;14;15;18;19;24;25;26;30;32;34;36/rA:36nC0C0H0H0H0H0N0H0H0C0H0H0C0H0H0N0C0H0H0C0C0C0C0H0H0H0C0C0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8836,-.0501,1.6967;1.9953,-.8929,.7929;2.4924,-1.8568,.5721;1.082,-1.1229,1.3466;3.206,-.6001,2.5809;2.3824,.8708,1.9972;4.1256,.3662,.9415;4.6961,.9868,1.5224;4.7062,-.4585,.7564;3.7906,1.0496,-.3643;4.7294,1.2481,-.8815;3.3063,1.9913,-.1035;2.8629,.1623,-1.1833;3.4044,-.7442,-1.5136;2.589,.7183,-2.0844;1.6546,-.1549,-.4231;.6629,-.8597,-1.2555;.565,-.2842,-2.1833;1.0255,-1.8617,-1.5425;-.6953,-1.0026,-.5984;-1.1685,-2.2633,-.2883;-2.4479,-2.4593,.2852;-3.2579,-1.3797,.5441;-4.2436,-1.5181,.9801;-2.7828,-3.4662,.5149;-.5447,-3.1286,-.4956;-1.5216,.1412,-.3329;-2.8221,-.0603,.2419;-3.6536,1.0653,.4928;-4.6353,.899,.9283;-3.2309,2.3399,.1901;-3.876,3.1913,.3854;-1.9497,2.5426,-.3761;-1.6197,3.5505,-.6101;-1.117,1.4735,-.6282;-.1288,1.6465,-1.0368; remark line goes here Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 7 7 7 10 10 10 13 13 13 16 17 17 17 20 20 21 21 22 22 23 23 27 27 28 29 29 31 31 33 33 35 2 5 6 7 3 4 16 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 22 26 23 25 24 28 28 35 29 30 31 32 33 34 35 36 1.5219 1.09 1.0907 1.512 1.1068 1.0925 1.4627 1.0237 1.0254 1.5115 1.0901 1.0906 1.5227 1.1063 1.0937 1.4624 1.4741 1.0961 1.1035 1.5156 1.3818 1.4358 1.4157 1.0868 1.3742 1.0857 1.0867 1.4221 1.436 1.4233 1.4217 1.0868 1.3765 1.0859 1.4153 1.0861 1.3783 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 1 1 3 3 4 1 1 1 8 8 9 7 7 7 11 11 12 10 10 10 14 14 15 2 2 13 16 16 16 18 18 19 17 17 21 20 20 22 21 21 23 22 22 24 20 20 28 23 23 27 28 28 30 29 29 32 31 31 34 27 27 33 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 5 6 7 6 7 7 3 4 16 4 16 16 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 13 17 17 18 19 20 19 20 20 21 27 27 22 26 26 23 25 25 24 28 28 28 35 35 27 29 29 30 31 31 32 33 33 34 35 35 33 36 36 112.0182 111.2817 109.5938 109.7775 107.5267 106.418 109.7914 107.6712 110.5019 107.0545 112.2205 109.4393 109.9585 109.5 111.9575 105.9263 109.8551 109.4619 107.5363 106.3937 109.6481 109.7963 112.0618 111.1804 109.8727 107.4244 110.4972 107.0468 112.4487 109.3664 110.4336 112.6402 111.4669 106.6807 111.0984 113.7728 106.6152 109.6599 108.7551 119.3584 121.3834 119.2228 121.7853 119.1491 119.0645 120.0129 119.529 120.4578 120.6762 120.545 118.7785 118.9083 122.9383 118.1494 119.5239 121.1849 119.2905 118.5461 120.9723 120.4814 120.2639 119.9039 119.8322 119.6109 120.5937 119.795 121.0895 119.1457 119.7501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 5 5 6 6 6 7 7 7 2 2 2 5 5 5 6 6 6 1 1 3 3 4 4 1 1 1 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 14 14 15 15 2 2 2 13 13 13 16 16 18 18 19 19 17 17 27 27 17 17 21 21 20 20 26 26 21 21 25 25 22 22 24 24 20 20 35 35 20 20 28 28 23 23 27 27 28 28 30 30 29 29 32 32 31 31 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 27 27 27 27 22 22 22 22 23 23 23 23 28 28 28 28 28 28 28 28 35 35 35 35 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 3 4 16 3 4 16 3 4 16 8 9 10 8 9 10 8 9 10 13 17 13 17 13 17 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 17 2 17 2 17 18 19 20 18 19 20 21 27 21 27 21 27 22 26 22 26 28 35 28 35 23 25 23 25 24 28 24 28 27 29 27 29 23 29 23 29 33 36 33 36 30 31 30 31 32 33 32 33 34 35 34 35 27 36 27 36 -51.9769 64.2401 -176.2854 -175.2903 -59.0733 60.4012 67.2822 -176.5008 -57.0263 176.0979 -67.9068 53.6851 -61.9146 54.0807 175.6726 55.6651 171.6604 -66.7477 61.7113 -172.9412 -61.1936 64.1539 -179.8877 -54.5402 -175.7075 66.6986 -53.6286 61.8208 -55.7731 -176.1003 -54.0937 -171.6876 67.9852 -67.7538 176.1328 56.8991 51.5811 -64.5323 176.234 174.876 58.7626 -60.4711 -61.6163 172.3742 61.5531 -64.4564 -179.6675 54.323 -173.7642 -57.9427 65.1869 -48.9803 66.8412 -170.0292 -115.4055 66.7744 125.2253 -52.5948 8.9949 -168.8252 -177.8733 1.7475 -0.0057 179.6152 177.4799 -1.7746 -0.3432 -179.5976 0.2205 -179.9568 -179.4007 0.422 179.7325 -0.0734 -0.0886 -179.8945 -0.278 179.426 179.9125 -0.3835 0.4837 -179.226 179.7741 0.0644 178.9944 -2.4047 -0.2654 178.3356 0.314 -179.5543 -179.9813 0.1504 179.9172 -0.1689 0.0515 179.9653 -179.8045 -0.0334 0.1097 179.8808 0.2541 -178.3385 -179.9752 1.4322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00409 0.00431 0.00550 0.00621 0.00859 0.01367 0.01420 0.01459 0.01629 0.01713 0.01823 0.01909 0.01932 0.02195 0.02305 0.02360 0.02385 0.02524 0.02584 0.02688 0.02745 0.02779 0.02821 0.03930 0.03971 0.04001 0.04426 0.04512 0.04768 0.05324 0.05735 0.05892 0.06108 0.06232 0.06914 0.07195 0.07467 0.07774 0.08360 0.08787 0.09178 0.09463 0.10417 0.10973 0.11195 0.11750 0.11873 0.12170 0.12410 0.12512 0.12627 0.13582 0.15047 0.18049 0.18340 0.18640 0.18996 0.19522 0.19958 0.20235 0.20462 0.22148 0.22714 0.23918 0.24721 0.25469 0.25997 0.27829 0.27970 0.28458 0.29073 0.29877 0.30035 0.31104 0.32512 0.33145 0.33396 0.34570 0.34842 0.34880 0.34947 0.35155 0.35350 0.35408 0.35644 0.35888 0.35960 0.36004 0.36119 0.36200 0.36339 0.37293 0.39831 0.40114 0.42543 0.43144 0.43244 0.44640 0.48974 0.49199 0.50526 0.51212 Angle between quadratic step and forces= 57.85 degrees. 1 2 0.00000472 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.87600 2.05982 2.06103 2.85722 2.09148 2.06451 2.76406 1.93452 1.93778 2.85630 2.05998 2.06092 2.87743 2.09066 2.06683 2.76355 2.78572 2.07138 2.08538 2.86406 2.61116 2.71334 2.67535 2.05369 2.59691 2.05166 2.05352 2.68733 2.71369 2.68968 2.68670 2.05370 2.60130 2.05201 2.67461 2.05236 2.60464 2.04717 1.95509 1.94223 1.91277 1.91598 1.87670 1.85735 1.91622 1.87922 1.92862 1.86845 1.95862 1.91008 1.91914 1.91114 1.95403 1.84876 1.91733 1.91047 1.87686 1.85692 1.91372 1.91631 1.95585 1.94046 1.91764 1.87491 1.92854 1.86832 1.96260 1.90880 1.92743 1.96594 1.94546 1.86193 1.93903 1.98571 1.86079 1.91393 1.89813 2.08320 2.11854 2.08083 2.12556 2.07954 2.07807 2.09462 2.08618 2.10239 2.10620 2.10391 2.07308 2.07534 2.14568 2.06210 2.08609 2.11508 2.08201 2.06902 2.11137 2.10280 2.09900 2.09272 2.09147 2.08760 2.10476 2.09082 2.11341 2.07948 2.09003 -0.90717 1.12120 -3.07676 -3.05939 -1.03102 1.05420 1.17430 -3.08052 -0.99530 3.07349 -1.18520 0.93698 -1.08061 0.94389 3.06606 0.97154 2.99604 -1.16497 1.07706 -3.01839 -1.06803 1.11970 -3.13963 -0.95191 -3.06667 1.16411 -0.93600 1.07898 -0.97342 -3.07353 -0.94411 -2.99651 1.18657 -1.18253 3.07410 0.99308 0.90026 -1.12630 3.07586 3.05216 1.02560 -1.05542 -1.07541 3.00850 1.07430 -1.12498 -3.13579 0.94812 -3.03276 -1.01129 1.13773 -0.85487 1.16660 -2.96757 -2.01421 1.16543 2.18559 -0.91795 0.15699 -2.94656 -3.10448 0.03050 -0.00010 3.13488 3.09761 -0.03097 -0.00599 -3.13457 0.00385 -3.14084 -3.13113 0.00737 3.13692 -0.00128 -0.00155 -3.13975 -0.00485 3.13157 3.14006 -0.00669 0.00844 -3.12808 3.13765 0.00112 3.12404 -0.04197 -0.00463 3.11254 0.00548 -3.13381 -3.14127 0.00262 3.14015 -0.00295 0.00090 3.14099 -3.13818 -0.00058 0.00192 3.13951 0.00443 -3.11259 -3.14116 0.02500 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.87600 2.05982 2.06103 2.85722 2.09149 2.06451 2.76406 1.93452 1.93778 2.85630 2.05998 2.06092 2.87743 2.09066 2.06683 2.76354 2.78572 2.07138 2.08538 2.86406 2.61116 2.71334 2.67535 2.05369 2.59691 2.05166 2.05352 2.68733 2.71370 2.68968 2.68669 2.05370 2.60130 2.05201 2.67461 2.05236 2.60464 2.04717 1.95509 1.94223 1.91277 1.91598 1.87670 1.85735 1.91622 1.87922 1.92862 1.86845 1.95862 1.91008 1.91914 1.91114 1.95403 1.84877 1.91733 1.91047 1.87686 1.85692 1.91372 1.91631 1.95585 1.94047 1.91764 1.87491 1.92854 1.86832 1.96260 1.90880 1.92743 1.96594 1.94547 1.86193 1.93903 1.98571 1.86079 1.91393 1.89813 2.08320 2.11854 2.08083 2.12556 2.07954 2.07807 2.09462 2.08618 2.10238 2.10620 2.10391 2.07308 2.07534 2.14568 2.06209 2.08608 2.11508 2.08201 2.06902 2.11137 2.10279 2.09900 2.09272 2.09147 2.08761 2.10476 2.09081 2.11341 2.07948 2.09003 -0.90716 1.12120 -3.07676 -3.05939 -1.03102 1.05420 1.17430 -3.08052 -0.99529 3.07349 -1.18519 0.93698 -1.08061 0.94389 3.06607 0.97154 2.99604 -1.16497 1.07706 -3.01839 -1.06803 1.11971 -3.13964 -0.95190 -3.06668 1.16411 -0.93600 1.07897 -0.97343 -3.07353 -0.94412 -2.99652 1.18656 -1.18253 3.07410 0.99307 0.90026 -1.12630 3.07586 3.05216 1.02560 -1.05542 -1.07540 3.00849 1.07431 -1.12498 -3.13579 0.94811 -3.03276 -1.01130 1.13772 -0.85486 1.16661 -2.96756 -2.01420 1.16544 2.18560 -0.91795 0.15700 -2.94655 -3.10447 0.03050 -0.00010 3.13488 3.09760 -0.03097 -0.00599 -3.13457 0.00385 -3.14084 -3.13113 0.00737 3.13692 -0.00128 -0.00155 -3.13975 -0.00485 3.13157 3.14007 -0.00669 0.00844 -3.12808 3.13765 0.00112 3.12404 -0.04197 -0.00463 3.11255 0.00548 -3.13381 -3.14127 0.00262 3.14015 -0.00295 0.00090 3.14099 -3.13818 -0.00058 0.00192 3.13951 0.00443 -3.11259 -3.14116 0.02500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000017 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.775015e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 7 7 7 10 10 10 13 13 13 16 17 17 17 20 20 21 21 22 22 23 23 27 27 28 29 29 31 31 33 33 35 2 5 6 7 3 4 16 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 22 26 23 25 24 28 28 35 29 30 31 32 33 34 35 36 1.5219 1.09 1.0907 1.512 1.1068 1.0925 1.4627 1.0237 1.0254 1.5115 1.0901 1.0906 1.5227 1.1063 1.0937 1.4624 1.4741 1.0961 1.1035 1.5156 1.3818 1.4358 1.4157 1.0868 1.3742 1.0857 1.0867 1.4221 1.436 1.4233 1.4217 1.0868 1.3765 1.0859 1.4153 1.0861 1.3783 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 1 3 3 4 1 1 1 8 8 9 7 7 7 11 11 12 10 10 10 14 14 15 2 2 13 16 16 16 18 18 19 17 17 21 20 20 22 21 21 23 22 22 24 20 20 28 23 23 27 28 28 30 29 29 32 31 31 34 27 27 33 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 5 6 7 6 7 7 3 4 16 4 16 16 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 13 17 17 18 19 20 19 20 20 21 27 27 22 26 26 23 25 25 24 28 28 28 35 35 27 29 29 30 31 31 32 33 33 34 35 35 33 36 36 112.0182 111.2817 109.5938 109.7775 107.5267 106.418 109.7914 107.6712 110.5019 107.0545 112.2205 109.4393 109.9585 109.5 111.9575 105.9263 109.8551 109.4619 107.5363 106.3937 109.6481 109.7963 112.0618 111.1804 109.8727 107.4244 110.4972 107.0468 112.4487 109.3664 110.4336 112.6402 111.4669 106.6807 111.0984 113.7728 106.6152 109.6599 108.7551 119.3584 121.3834 119.2228 121.7853 119.1491 119.0645 120.0129 119.529 120.4578 120.6762 120.545 118.7785 118.9083 122.9383 118.1494 119.5239 121.1849 119.2905 118.5461 120.9723 120.4814 120.2639 119.9039 119.8322 119.6109 120.5937 119.795 121.0895 119.1457 119.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 5 5 5 6 6 6 7 7 7 2 2 2 5 5 5 6 6 6 1 1 3 3 4 4 1 1 1 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 14 14 15 15 2 2 2 13 13 13 16 16 18 18 19 19 17 17 27 27 17 17 21 21 20 20 26 26 21 21 25 25 22 22 24 24 20 20 35 35 20 20 28 28 23 23 27 27 28 28 30 30 29 29 32 32 31 31 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 27 27 27 27 22 22 22 22 23 23 23 23 28 28 28 28 28 28 28 28 35 35 35 35 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 3 4 16 3 4 16 3 4 16 8 9 10 8 9 10 8 9 10 13 17 13 17 13 17 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 17 2 17 2 17 18 19 20 18 19 20 21 27 21 27 21 27 22 26 22 26 28 35 28 35 23 25 23 25 24 28 24 28 27 29 27 29 23 29 23 29 33 36 33 36 30 31 30 31 32 33 32 33 34 35 34 35 27 36 27 -51.9769 64.2401 -176.2854 -175.2903 -59.0733 60.4012 67.2822 -176.5008 -57.0263 176.0979 -67.9068 53.6851 -61.9146 54.0807 175.6726 55.6651 171.6604 -66.7477 61.7113 -172.9412 -61.1936 64.1539 -179.8877 -54.5402 -175.7075 66.6986 -53.6286 61.8208 -55.7731 -176.1003 -54.0937 -171.6876 67.9852 -67.7538 176.1328 56.8991 51.5811 -64.5323 176.234 174.876 58.7626 -60.4711 -61.6163 172.3742 61.5531 -64.4564 -179.6675 54.323 -173.7642 -57.9427 65.1869 -48.9803 66.8412 -170.0292 -115.4055 66.7744 125.2253 -52.5948 8.9949 -168.8252 -177.8733 1.7475 -0.0057 179.6152 177.4799 -1.7746 -0.3432 -179.5976 0.2205 -179.9568 -179.4007 0.422 179.7325 -0.0734 -0.0886 -179.8945 -0.278 179.426 179.9125 -0.3835 0.4837 -179.226 179.7741 0.0644 178.9944 -2.4047 -0.2654 178.3356 0.314 -179.5543 -179.9813 0.1504 179.9172 -0.1689 0.0515 179.9653 -179.8045 -0.0334 0.1097 179.8808 0.2541 -178.3385 -179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 36 36 36 1.00e+00 60 F 0.000000 1.521915 0.000000 2.163752 1.106766 0.000000 2.125840 1.092494 1.768532 0.000000 1.090011 2.179036 2.474598 2.511554 0.000000 1.090652 2.170407 3.079366 2.467551 1.783863 0.000000 1.511977 2.479042 2.783079 3.412460 2.113488 2.099470 0.000000 2.095402 3.370432 3.720931 4.188484 2.420572 2.364801 1.023706 0.000000 2.091091 2.745744 2.624915 3.731564 2.366291 2.950681 1.025429 1.635719 0.000000 2.505937 2.887130 3.318005 3.870805 3.425988 2.755342 1.511486 2.093713 2.090192 0.000000 3.426274 3.855242 4.093571 4.887676 4.210066 3.733367 2.113248 2.418270 2.365548 1.090096 0.000000 2.754433 3.292579 3.990838 4.092484 3.732480 2.553916 2.098681 2.363112 2.949739 1.090591 1.784088 0.000000 2.887881 2.402420 2.700972 3.350172 3.855871 3.293727 2.480089 3.370609 2.746922 1.522671 2.180308 2.169768 0.000000 3.325480 2.706934 2.533665 3.703686 4.101786 3.997296 2.789432 3.725871 2.632396 2.165127 2.474790 3.079149 1.106329 0.000000 3.869627 3.350752 3.701000 4.175262 4.887082 4.089721 3.411959 4.185791 3.733337 2.124177 2.511747 2.461497 1.093717 1.769073 0.000000 2.452545 1.462680 2.142142 2.096809 3.410086 2.727560 2.870483 3.786710 3.285713 2.452878 3.410716 2.726980 1.462405 2.144343 2.096576 0.000000 3.781877 2.443879 2.771548 2.648789 4.610041 4.065896 4.280194 5.233819 4.534003 3.771152 4.595505 4.054944 2.426849 2.755954 2.624269 1.474140 0.000000 4.526038 3.357697 3.712152 3.664814 5.456336 4.702506 4.781770 5.693265 5.081526 3.935939 4.624333 4.125260 2.545529 2.953295 2.260810 2.074176 1.096129 0.000000 4.150554 2.708035 2.573636 2.982643 4.832043 4.673042 4.554659 5.566064 4.560934 4.184415 4.881247 4.703015 2.757108 2.628415 3.065045 2.135898 1.103536 1.763818 0.000000 4.357027 3.031055 3.501603 2.637517 5.048757 4.440645 5.242747 6.125611 5.595375 4.938558 5.879901 5.022082 3.789474 4.208494 3.994551 2.504273 1.515596 2.148573 2.142506 0.000000 5.025760 3.613413 3.782585 3.006395 5.489503 5.258786 6.037751 6.945181 6.233883 5.964327 6.889616 6.177328 4.789233 4.971901 5.121971 3.526086 2.501951 3.242343 2.558884 1.381765 0.000000 6.018484 4.738543 4.985221 3.920868 6.379147 6.111662 7.185107 8.027691 7.443611 7.187004 8.162112 7.284919 6.102005 6.358174 6.409602 4.758428 3.822329 4.461222 3.970186 2.444258 1.415733 0.000000 6.388687 5.281613 5.770162 4.420999 6.821920 6.244184 7.597560 8.356113 8.020069 7.510520 8.528484 7.407572 6.544191 7.001687 6.745159 5.154449 4.345354 4.822188 4.788898 2.830989 2.416421 1.374226 0.000000 7.312089 6.272984 6.756884 5.352868 7.674776 7.116586 8.578834 9.299899 9.015142 8.541001 9.572492 8.395915 7.616237 8.081383 7.815205 6.214188 5.431922 5.886630 5.851914 3.917648 3.408867 2.143157 1.086676 0.000000 6.721221 5.434103 5.515565 4.595625 6.953301 6.905484 7.911734 8.762340 8.074049 8.023372 8.978174 8.200230 6.922714 7.057247 7.288534 5.615599 4.669206 5.349142 4.616331 3.415590 2.167520 1.085692 2.140049 2.478974 0.000000 5.102626 3.620814 3.461423 3.172224 5.470436 5.547713 6.007566 6.962397 6.022388 6.022380 6.864428 6.418529 4.786932 4.724019 5.209905 3.699346 2.680298 3.488642 2.273011 2.133821 1.086764 2.163380 3.391370 4.295791 2.478792 0.000000 4.854075 3.834783 4.574199 3.346269 5.602644 4.604689 5.793600 6.543490 6.350755 5.389355 6.371902 5.175319 4.466290 5.142272 4.505318 3.191231 2.573941 2.821136 3.458646 1.435836 2.430657 2.828908 2.469238 3.447702 3.914413 3.416546 0.000000 5.888266 4.919762 5.619627 4.194219 6.488423 5.570878 6.995824 7.698004 7.556353 6.732458 7.745861 6.471848 5.865137 6.505202 5.941165 4.526754 3.876401 4.171791 4.607891 2.473312 2.805089 2.428405 1.422075 2.165892 3.417064 3.891712 1.436025 0.000000 6.740117 5.986233 6.805770 5.286145 7.361219 6.223729 7.823446 8.413344 8.501661 7.493360 8.496878 7.046491 6.788968 7.557430 6.762592 5.523099 5.039318 5.174873 5.882474 3.770771 4.226725 3.730883 2.477386 2.694366 4.614448 5.313357 2.466012 1.421739 0.000000 7.617440 6.869786 7.650173 6.078681 8.152512 7.098697 8.777089 9.350722 9.441189 8.525756 9.544362 8.082476 7.824645 8.561474 7.829417 6.519159 5.994434 6.174562 6.765385 4.633632 4.847514 4.059049 2.690213 2.449136 4.759932 5.914597 3.443835 2.163129 1.086773 0.000000 6.735638 6.174718 7.107305 5.650577 7.469387 6.077231 7.653593 8.151240 8.434973 7.160479 8.105932 6.552996 6.615339 7.512691 6.455544 5.519740 5.242982 5.189187 6.226689 4.268888 5.066680 4.863553 3.736529 4.066187 5.832383 6.131141 2.833622 2.435274 1.376547 2.143284 0.000000 7.610405 7.163689 8.128587 6.642087 8.327560 6.866598 8.503843 8.923742 9.333396 7.995270 8.912539 7.298181 7.553044 8.491016 7.349253 6.514401 6.301146 6.196716 7.298850 5.354752 6.126671 5.829070 4.615325 4.760989 6.747838 7.198272 3.919430 3.421078 2.140251 2.475085 1.085876 0.000000 5.863367 5.360201 6.323386 5.059062 6.723114 5.214831 6.586452 7.084553 7.388470 5.931185 6.822080 5.291771 5.429396 6.384528 5.181284 4.502105 4.378837 4.192847 5.441429 3.767124 4.869682 5.069921 4.235879 4.857010 6.131311 5.843875 2.439594 2.813838 2.416756 3.408174 1.415344 2.170578 0.000000 6.210081 5.897468 6.895303 5.741764 7.120106 5.476826 6.749454 7.142052 7.612880 5.965337 6.759094 5.191569 5.648218 6.670963 5.282804 4.948281 5.007637 4.685361 6.095711 4.646017 5.840092 6.132280 5.321927 5.924884 7.200830 6.766057 3.421934 3.899874 3.395475 4.300140 2.168355 2.492158 1.086062 0.000000 4.871536 4.160057 5.055637 3.934051 5.769419 4.416151 5.583492 6.217286 6.289674 4.932918 5.856253 4.484313 4.227001 5.113221 4.052847 3.221105 3.000903 2.887374 4.068108 2.511946 3.752517 4.251151 3.754789 4.616462 5.336826 4.639476 1.423318 2.452861 2.803115 3.889864 2.426653 3.404400 1.378315 2.137038 0.000000 4.407392 3.782609 4.661757 3.849158 5.408807 4.014145 4.863399 5.501292 5.569892 4.021135 4.876941 3.576233 3.342838 4.292509 3.056995 2.608048 2.637302 2.350126 3.727600 2.744248 4.114282 4.897304 4.631279 5.569067 5.965818 4.823649 2.168252 3.435385 3.886130 4.972870 3.407243 4.295428 2.134287 2.455652 1.083316 0.000000 0.8359282 0.2927150 0.2486830 1 -692.431582515 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1908183928. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 2.84D+02 9.92D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.94D+01 9.92D-01. 108 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 2.27D-01 1.16D-01. 108 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 6.52D-04 2.77D-03. 108 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 8.15D-07 8.87D-05. 82 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 6.89D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 5.23D-13 7.40D-08. 2 vectors produced by pass 7 Test12= 1.76D-14 1.00D-09 XBig12= 4.87D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 627 with 111 vectors. Isotropic polarizability for W= 0.000000 224.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4339.900S 2021-10-23T10:10:56.000 -10.23437 -10.22332 -10.20345 -10.20302 -10.20221 -10.19476 -10.19436 -10.19352 -10.19349 -10.19309 -10.19270 -10.19107 -1.03025 -0.94411 -0.87564 -0.82461 -0.80718 -0.79088 -0.75466 -0.74215 -0.72472 -0.68314 -0.67350 -0.63095 -0.62073 -0.61415 -0.59009 -0.57994 -0.54385 -0.51553 -0.51091 -0.50444 -0.49641 -0.49206 -0.48177 -0.47399 -0.45063 -0.44071 -0.43218 -0.42142 -0.41522 -0.40709 -0.39930 -0.39394 -0.39232 -0.38536 -0.37971 -0.37076 -0.36320 -0.33748 -0.32921 -0.32808 -0.28469 -0.24896 -0.23917 -0.21931 -0.04498 -0.01382 0.02222 0.03388 0.07404 0.08064 0.08902 0.09795 0.10314 0.10936 0.11549 0.12050 0.12688 0.13239 0.14211 0.14964 0.15003 0.15473 0.16083 0.16579 0.17572 0.18003 0.18987 0.19163 0.19826 0.19899 0.20876 0.22029 0.23266 0.24215 0.24625 0.25901 0.26364 0.29180 0.31057 0.31376 0.32644 0.35454 0.37075 0.45268 0.46780 0.47607 0.48581 0.49018 0.49825 0.50734 0.51547 0.51798 0.52749 0.53552 0.54300 0.54897 0.55339 0.55598 0.56550 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2.13493 2.18319 2.18886 2.19931 2.20028 2.23836 2.25253 2.25471 2.27175 2.27897 2.28585 2.29745 2.30267 2.30934 2.31915 2.32782 2.34584 2.35637 2.36654 2.38444 2.38854 2.39957 2.40883 2.42447 2.43259 2.43378 2.45667 2.46605 2.47113 2.48674 2.49662 2.51478 2.52603 2.53739 2.55088 2.56753 2.58836 2.58915 2.59481 2.61600 2.62208 2.62896 2.63064 2.64131 2.66486 2.67809 2.69077 2.70881 2.71505 2.72005 2.73326 2.74112 2.75079 2.77994 2.80184 2.81289 2.82018 2.82942 2.83324 2.86666 2.87054 2.89051 2.92165 2.94307 2.96197 2.99265 3.02530 3.04099 3.11007 3.16370 3.16918 3.18374 3.24039 3.24503 3.24878 3.25363 3.26381 3.27601 3.29096 3.31944 3.35322 3.39042 3.40653 3.41017 3.43621 3.44069 3.47738 3.48508 3.49949 3.54415 3.77574 3.86972 4.06647 4.10754 4.13494 4.14161 4.15829 4.16349 4.21724 4.34981 4.35579 4.40992 4.48210 4.50032 4.58102 4.62927 4.66666 4.69009 4.91771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C H H H H N H H C H H C H H N C H H C C C C H H H C C C H C H C H C H -0.098483 -0.046236 0.116474 0.152311 0.183150 0.185053 -0.476475 0.378903 0.368692 -0.099665 0.183382 0.185595 -0.046161 0.119394 0.152957 -0.435512 -0.107674 0.127299 0.105419 0.057052 -0.146073 -0.103048 -0.139997 0.104926 0.105613 0.102702 0.060944 0.089054 -0.146843 0.104073 -0.102728 0.103733 -0.110172 0.102718 -0.136634 0.106257 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 7 10 13 16 17 20 21 22 23 27 28 29 31 33 35 C C N C C N C C C C C C C C C C C 0.269721 0.222549 0.271120 0.269311 0.226190 -0.435512 0.125045 0.057052 -0.043371 0.002566 -0.035071 0.060944 0.089054 -0.042770 0.001005 -0.007453 -0.030378 1.00000 246.476 -10.190 285.605 -41.663 -10.864 140.518 276.210 -13.265 346.165 -53.488 -14.199 164.769 -16.1349 -0.0004 -0.0002 0.0003 4.8411 10.2048 31.0072 54.3375 59.1232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2207 54.0864 59.0330 131.3287 153.8287 180.0027 237.5447 260.3513 270.3095 288.1519 324.6870 408.4339 421.5271 435.3558 456.1286 476.6682 483.4261 510.4522 526.7823 543.4920 592.4744 615.2783 662.3379 727.6983 750.8188 782.3341 798.3043 805.1409 818.0101 839.3141 844.9211 876.0513 883.1759 886.0120 909.7904 932.0878 965.5837 987.6723 992.0540 1000.2413 1002.8980 1033.2670 1047.1843 1056.4477 1067.3760 1072.1539 1101.2871 1133.4722 1166.3294 1171.7891 1184.8171 1188.1269 1193.4641 1196.8995 1238.2579 1245.7494 1264.0995 1294.2364 1304.0734 1321.3523 1335.8120 1350.0150 1375.2742 1392.3560 1402.0730 1410.2313 1423.5164 1430.9224 1433.1627 1443.5824 1451.8555 1482.4332 1491.1026 1502.6472 1503.8004 1504.4756 1508.4828 1520.1465 1558.0981 1629.7266 1651.6493 1656.8885 1675.6841 2943.8688 2947.0614 2968.5645 3065.5085 3103.8828 3115.2275 3118.5865 3122.0527 3179.4844 3180.2728 3180.9339 3181.9526 3185.3821 3189.6516 3204.2331 3205.4585 3228.3647 3435.4842 3494.4018 3.4957 4.0485 3.6755 3.5464 3.4750 4.1211 2.5507 3.1542 2.4708 3.0833 2.1340 3.1542 2.0434 2.9981 3.3614 2.9318 3.3116 5.5815 4.9394 2.5736 2.4250 4.1933 3.7623 4.1558 1.3488 3.2441 2.7948 3.0438 1.7151 2.3277 1.8509 2.4566 1.6723 1.7018 2.5838 1.4296 1.3444 1.5044 1.6660 1.3192 2.4885 1.4874 2.9324 2.0095 2.7876 2.5651 2.3145 2.4445 2.1089 1.3291 2.0363 1.1395 1.4294 1.1653 1.4835 1.6081 1.6086 1.7876 1.4675 1.1554 1.3841 1.2218 1.3808 2.1022 1.8505 3.4624 1.3696 1.1846 2.1140 1.4623 1.5595 2.0136 1.0810 1.9389 1.2126 1.0903 1.1028 1.1024 3.4487 7.0932 4.9623 1.0728 5.9888 1.0735 1.0725 1.0709 1.0906 1.0875 1.0672 1.0646 1.0776 1.0867 1.0866 1.1111 1.1120 1.0905 1.0900 1.0962 1.0965 1.0925 1.0558 1.0947 0.0018 0.0070 0.0075 0.0360 0.0484 0.0787 0.0848 0.1260 0.1064 0.1508 0.1325 0.3100 0.2139 0.3348 0.4120 0.3925 0.4560 0.8569 0.8076 0.4479 0.5015 0.9353 0.9724 1.2966 0.4480 1.1698 1.0494 1.1625 0.6762 0.9661 0.7785 1.1108 0.7685 0.7871 1.2600 0.7318 0.7385 0.8647 0.9661 0.7776 1.4747 0.9356 1.8946 1.3214 1.8712 1.7373 1.6539 1.8504 1.6902 1.0752 1.6842 0.9477 1.1995 0.9835 1.3402 1.4704 1.5145 1.7642 1.4704 1.1886 1.4552 1.3120 1.5387 2.4012 2.1433 4.0570 1.6352 1.4291 2.5582 1.7954 1.9368 2.6072 1.4162 2.5794 1.6156 1.4540 1.4786 1.5009 4.9328 11.1000 7.9756 1.7352 9.9077 5.4816 5.4880 5.5603 6.0384 6.1727 6.1019 6.1001 6.1886 6.4728 6.4752 6.6238 6.6333 6.5195 6.5336 6.6312 6.6381 6.7085 7.3422 7.8758 2.6623 6.1813 5.2071 5.2518 2.9622 1.8642 0.2659 6.0022 3.6228 1.6798 2.5990 9.5121 7.1874 5.3537 3.2889 3.4930 0.6121 1.8334 2.7187 9.5105 1.1814 7.6827 2.1821 2.2930 4.3635 11.0361 33.6471 30.0856 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