Gaussian 16 GINC-EXP-3-36 KEVINKWY Title Card Required ES64L-G16RevC.01 30-Jul-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 (5D, 7F) def2TZVPP RwB97XD def2TZVPP FOpt # opt=gdiis freq nosymm wb97xd/def2tzvpp 398.6907159999998 0 1 AuxInfo=1/0/N:23,37,19,21,33,35,17,18,31,32,1,3,16,30,27,2,4,15,10,11,12,13,14,28,29,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,24.1/rA:40nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHHC3O1OC3C3C3C3HC3HC3HHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;s4;s27;s27;s29;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:1.4317,.5365,-.0862;.2354,-.3847,-.4195;-.4543,.0785,.8844;.5636,1.1944,.9591;1.7932,1.2093,-.8624;2.2636,-.0195,.3393;-1.4938,.3939,.8272;-.3355,-.6514,1.6818;1.4229,1.3118,2.6929;-.0146,1.0417,3.5157;1.7501,-.3394,2.7079;2.9363,1.6011,2.0385;1.2091,2.9673,2.8813;2.1447,1.3503,4.1607;-.6613,.2663,-1.8471;.477,-1.8427,-.6384;-.4684,-2.7769,-.2298;1.6251,-2.2709,-1.2954;-.2575,-4.1247,-.4618;-1.3704,-2.4478,.2613;1.8313,-3.62,-1.5249;2.3518,-1.5484,-1.6319;.893,-4.5491,-1.1063;-.9951,-4.8441,-.1414;2.7257,-3.9449,-2.0337;1.0554,-5.6007,-1.2861;.1101,2.62,.6953;.7329,3.3789,.0012;-1.0218,2.8468,1.3257;-1.6523,4.1036,1.3231;-1.7253,4.9102,.1993;-2.2592,4.4713,2.5166;-2.4123,6.1113,.2842;-1.2554,4.611,-.7229;-2.9396,5.6736,2.585;-2.1779,3.8137,3.3668;-3.016,6.4943,1.4698;-2.4734,6.7455,-.586;-3.4095,5.9679,3.51;-3.5471,7.4316,1.5254; g16 Output=Ph_IM3_1_anti_000005.log nprocshared=32 mem=62GB # opt=gdiis freq nosymm wb97xd/def2tzvpp 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(-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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 27 27 29 30 30 31 31 32 32 33 33 35 35 37 2 4 5 6 3 15 16 4 7 8 9 27 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 26 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5463 1.5097 1.0889 1.0873 1.5462 1.8071 1.494 1.5122 1.0877 1.0875 1.9386 1.5191 1.6782 1.6834 1.674 1.6799 1.6362 1.3905 1.3904 1.3838 1.0784 1.3839 1.0786 1.3853 1.0791 1.3853 1.0791 1.0792 1.2023 1.3153 1.4061 1.3853 1.3885 1.3863 1.0774 1.3831 1.0779 1.3845 1.0785 1.3867 1.0785 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 28 27 29 29 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 27 9 27 27 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 29 29 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 87.933 118.1153 111.813 114.5331 113.0663 109.9387 89.1316 109.8519 119.2017 109.6912 119.2113 108.4252 87.8464 117.9536 111.6267 115.5844 112.6771 109.7308 91.7989 112.999 117.4093 112.7815 118.8831 103.3416 92.813 91.9914 93.533 95.9458 90.2417 89.6908 86.6605 89.8461 85.946 89.3457 87.0087 86.1201 120.1741 120.218 119.5661 120.0925 119.8329 120.0728 120.1061 119.8289 120.0637 120.201 119.6949 120.1038 120.1836 119.6836 120.1327 119.845 120.0689 120.0854 122.5508 109.5997 127.8489 122.6233 123.0641 115.5383 121.3395 118.745 120.6484 120.6065 119.1887 118.9089 121.9 120.5466 119.2207 120.2326 120.1206 119.6007 120.2788 120.0572 119.9456 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 A81 A82 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 179.4736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.346 187.9373 177.9306 179.6913 180.322 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 27 27 27 27 1 1 3 3 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 4 28 27 27 29 29 32 32 29 29 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 27 27 27 27 27 27 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 29 29 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 37 3 15 16 3 15 16 3 15 16 3 9 27 3 9 27 3 9 27 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 27 1 9 27 1 9 27 10 11 12 13 10 11 12 13 10 11 12 13 28 29 28 29 28 29 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 30 30 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 40 -13.5151 97.1441 -136.9287 -130.3738 -19.7146 106.2126 100.5542 -148.7866 -22.8594 13.83 129.5639 -110.2715 133.9542 -110.3118 9.8528 -99.0474 16.6866 136.8512 13.4927 131.4795 -100.0927 -97.319 20.6678 149.0955 136.8982 -105.115 23.3128 144.9437 -37.417 37.9287 -144.4319 -88.4542 89.1852 -13.8318 -129.7555 109.0787 -133.9692 110.1071 -11.0588 98.7504 -17.1734 -138.3392 -143.8917 -53.5517 36.417 126.1264 -41.4615 48.8785 138.8472 -131.4434 88.1833 178.5234 -91.508 -1.7986 -26.4029 153.3459 -135.4559 44.2929 98.7185 -81.5327 178.464 -1.0404 0.8092 -178.6952 -178.4701 1.1143 -0.8163 178.7681 -0.25 179.957 179.2532 -0.5398 0.2641 -179.8795 -179.3193 0.5371 -0.3067 179.9966 179.4854 -0.2112 0.2997 179.9963 -179.5561 0.1405 176.7543 -3.5138 40.4419 -142.3001 177.6133 -2.5167 0.5102 -179.6198 -177.8889 2.666 -0.5794 179.9755 -0.1439 179.9612 179.986 0.0911 0.2792 -179.7153 179.707 -0.2875 -0.1451 179.9257 179.7487 -0.1805 0.0763 -179.9945 -179.9292 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 40 1.00e+00 60 F Berny optimization. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00405 0.00447 0.00778 0.01162 0.01665 0.02137 0.02164 0.02228 0.02254 0.02262 0.02270 0.02275 0.02279 0.02280 0.02281 0.02284 0.02284 0.02287 0.02289 0.02293 0.02293 0.02295 0.02334 0.02616 0.02884 0.03507 0.03970 0.04722 0.04867 0.05191 0.05198 0.05268 0.05499 0.06498 0.06712 0.07707 0.07879 0.08010 0.09399 0.10150 0.10967 0.11519 0.13264 0.14436 0.14556 0.15244 0.15876 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16411 0.16924 0.19816 0.21107 0.21998 0.22000 0.22007 0.22688 0.23372 0.23530 0.24381 0.24994 0.25070 0.25408 0.25614 0.26080 0.26489 0.27604 0.29609 0.29698 0.30377 0.31238 0.32925 0.34685 0.34963 0.35076 0.35189 0.35764 0.36094 0.36108 0.36119 0.36159 0.36171 0.36175 0.36184 0.36212 0.36309 0.36360 0.36736 0.38690 0.39570 0.42256 0.43190 0.43298 0.43409 0.43578 0.44948 0.46716 0.47485 0.47733 0.48037 0.48171 0.48299 0.48402 0.48585 0.49987 0.63910 1.03805 1 2 0.00024899 0.00000003 0.00000026 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.91947 2.91082 2.04996 2.05086 2.91669 3.43423 2.83279 2.91590 2.04870 2.05132 3.52132 2.89380 3.01119 3.02107 3.00488 3.01126 2.98689 2.62537 2.62555 2.61784 2.04621 2.61764 2.04615 2.62022 2.04419 2.62038 2.04416 2.04412 2.25096 2.53186 2.63442 2.60981 2.60778 2.61815 2.04323 2.62042 2.04274 2.62198 2.04382 2.62010 2.04381 2.04367 1.54863 2.06052 1.92713 2.01075 1.96506 1.92578 1.55532 1.92794 2.07078 1.91992 2.07227 1.89559 1.54786 2.05813 1.92678 2.02944 1.95656 1.91973 1.55852 2.02361 1.94134 2.01968 1.99611 1.90609 1.60086 1.58466 1.59913 1.64255 1.57438 1.56271 1.54076 1.57653 1.52550 1.56460 1.54279 1.53048 2.10160 2.09980 2.08169 2.10137 2.09195 2.08986 2.10126 2.09151 2.09041 2.09559 2.09097 2.09663 2.09571 2.09085 2.09662 2.09073 2.09619 2.09626 2.16127 1.93036 2.19150 2.05916 2.08746 2.06316 2.13133 2.07040 2.09036 2.12240 2.07160 2.08846 2.12313 2.09985 2.08647 2.09686 2.09849 2.08706 2.09763 2.09470 2.09401 2.09447 3.14161 3.19998 3.22721 3.11015 3.13146 3.13964 -0.26831 1.67008 -2.40882 -2.32944 -0.39105 1.81324 1.71588 -2.62891 -0.42462 0.26838 2.33602 -1.75570 2.37387 -1.84167 0.34979 -1.68003 0.38762 2.57908 0.26784 2.34962 -1.70686 -1.67815 0.40363 2.63033 2.40707 -1.79434 0.43237 2.49783 -0.65879 0.64388 -2.51274 -1.56570 1.56087 -0.26864 -2.33978 1.70496 -2.37585 1.83620 -0.40224 1.67787 -0.39326 -2.63170 -2.46981 -0.89501 0.68191 2.24853 -0.67803 0.89678 2.47370 -2.24287 1.60409 -3.10429 -1.52737 0.03925 -0.62149 2.50884 -2.35450 0.77582 1.63395 -1.51890 3.13202 -0.00532 0.00530 -3.13204 -3.13184 0.00524 -0.00510 3.13198 -0.00176 3.13872 3.13558 -0.00712 0.00135 -3.13901 -3.13572 0.00710 -0.00203 3.13854 3.14068 -0.00194 0.00223 -3.13833 -3.14059 0.00203 3.13907 -0.01403 1.35660 -1.83703 3.08893 -0.05935 0.00148 3.13639 -3.08770 0.05379 0.00047 -3.14122 -0.00233 3.13863 -3.13712 0.00385 -0.00157 3.14113 3.14012 -0.00037 0.00127 -3.14061 -3.13969 0.00162 0.00072 -3.14059 3.14120 -0.00011 -0.00000 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2.91081 2.04996 2.05086 2.91669 3.43422 2.83281 2.91590 2.04871 2.05132 3.52136 2.89381 3.01118 3.02107 3.00491 3.01129 2.98692 2.62538 2.62554 2.61783 2.04621 2.61765 2.04615 2.62022 2.04419 2.62037 2.04416 2.04412 2.25096 2.53185 2.63444 2.60980 2.60779 2.61816 2.04323 2.62041 2.04274 2.62196 2.04382 2.62011 2.04381 2.04367 1.54862 2.06048 1.92717 2.01071 1.96509 1.92579 1.55533 1.92795 2.07078 1.91993 2.07225 1.89558 1.54785 2.05810 1.92685 2.02940 1.95660 1.91971 1.55852 2.02358 1.94138 2.01967 1.99608 1.90611 1.60084 1.58465 1.59915 1.64257 1.57434 1.56272 1.54071 1.57654 1.52545 1.56461 1.54282 1.53051 2.10158 2.09981 2.08169 2.10137 2.09195 2.08986 2.10126 2.09152 2.09040 2.09559 2.09097 2.09663 2.09571 2.09085 2.09663 2.09073 2.09619 2.09626 2.16125 1.93034 2.19153 2.05922 2.08749 2.06314 2.13133 2.07041 2.09037 2.12239 2.07160 2.08844 2.12314 2.09984 2.08647 2.09688 2.09849 2.08707 2.09762 2.09470 2.09403 2.09445 3.14156 3.20000 3.22723 3.11009 3.13149 3.13962 -0.26832 1.67010 -2.40880 -2.32940 -0.39098 1.81331 1.71591 -2.62885 -0.42457 0.26838 2.33601 -1.75567 2.37382 -1.84174 0.34977 -1.68007 0.38756 2.57906 0.26784 2.34956 -1.70691 -1.67817 0.40355 2.63027 2.40707 -1.79440 0.43232 2.49803 -0.65861 0.64409 -2.51254 -1.56548 1.56107 -0.26864 -2.33975 1.70501 -2.37580 1.83628 -0.40214 1.67795 -0.39316 -2.63158 -2.46968 -0.89491 0.68202 2.24865 -0.67791 0.89686 2.47379 -2.24277 1.60417 -3.10425 -1.52732 0.03931 -0.62152 2.50888 -2.35456 0.77584 1.63393 -1.51886 3.13200 -0.00533 0.00530 -3.13204 -3.13181 0.00526 -0.00509 3.13198 -0.00176 3.13872 3.13557 -0.00713 0.00135 -3.13902 -3.13572 0.00710 -0.00203 3.13854 3.14068 -0.00194 0.00223 -3.13833 -3.14059 0.00203 3.13914 -0.01389 1.35622 -1.83742 3.08894 -0.05935 0.00149 3.13639 -3.08772 0.05380 0.00045 -3.14122 -0.00233 3.13862 -3.13710 0.00385 -0.00156 3.14113 3.14010 -0.00038 0.00126 -3.14060 -3.13969 0.00164 0.00073 -3.14060 3.14121 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001333 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.166461e-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 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 27 27 29 30 30 31 31 32 32 33 33 35 35 37 2 4 5 6 3 15 16 4 7 8 9 27 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 26 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5449 1.5403 1.0848 1.0853 1.5434 1.8173 1.499 1.543 1.0841 1.0855 1.8634 1.5313 1.5935 1.5987 1.5901 1.5935 1.5806 1.3893 1.3894 1.3853 1.0828 1.3852 1.0828 1.3866 1.0817 1.3866 1.0817 1.0817 1.1912 1.3398 1.3941 1.381 1.38 1.3855 1.0812 1.3867 1.081 1.3875 1.0815 1.3865 1.0815 1.0815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 28 27 29 29 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 27 9 27 27 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 29 29 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 88.7298 118.0591 110.4165 115.2073 112.5897 110.3393 89.1135 110.4627 118.6472 110.003 118.7324 108.6093 88.6858 117.9222 110.3966 116.2782 112.1028 109.9922 89.2965 115.9442 111.2305 115.7191 114.369 109.211 91.7224 90.7942 91.6231 94.1111 90.2055 89.5364 88.2789 90.3283 87.4049 89.6451 88.3955 87.6898 120.4127 120.3096 119.2722 120.3998 119.8599 119.7399 120.3934 119.8346 119.7715 120.0684 119.8035 120.1281 120.0753 119.7969 120.1277 119.7902 120.103 120.1068 123.8315 110.6014 125.5636 117.9813 119.6029 118.2105 122.1165 118.6251 119.769 121.6047 118.6939 119.6598 121.6463 120.3125 119.5462 120.1413 120.2344 119.58 120.1856 120.0175 119.9782 120.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 4 10 11 4 10 9 9 9 9 9 14 12 13 14 12 10 4 4 10 4 -1 -1 -1 -2 -2 180.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.3455 184.9053 178.1983 179.4196 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 27 27 27 27 1 1 3 3 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 4 28 27 27 29 29 32 32 29 29 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 27 27 27 27 27 27 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 29 29 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 3 15 16 3 15 16 3 15 16 3 9 27 3 9 27 3 9 27 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 27 1 9 27 1 9 27 10 11 12 13 10 11 12 13 10 11 12 13 28 29 28 29 28 29 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 30 30 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 -15.3732 95.6888 -138.0151 -133.4673 -22.4052 103.8908 98.3128 -150.6252 -24.3291 15.3768 133.8442 -100.5942 136.0127 -105.52 20.0416 -96.2585 22.2089 147.7705 15.3461 134.6232 -97.7961 -96.151 23.1262 150.7068 137.915 -102.8078 24.7728 143.1148 -37.746 36.8916 -143.9692 -89.7079 89.4313 -15.3921 -134.0595 97.6873 -136.1261 105.2065 -23.0467 96.1351 -22.5323 -150.7855 -141.5097 -51.2802 39.0707 128.8314 -38.848 51.3815 141.7324 -128.5068 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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23.27799 23.31131 23.33501 23.35078 23.38246 23.40523 23.41673 23.48846 23.63652 23.80600 24.18533 24.22792 25.95794 44.12841 44.68087 57.03499 57.19864 57.34355 57.52667 57.54701 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 C C C C H H H H S F F F F F Cl C C C C H C H C H H H C O O C C C C H C H C H H H -0.210830 0.268211 -0.232948 0.124604 0.120274 0.116645 0.117832 0.116297 0.959694 -0.209031 -0.218192 -0.203030 -0.206807 -0.212618 -0.140798 0.061209 -0.202655 -0.198517 -0.116734 0.120500 -0.117269 0.122419 -0.111870 0.122114 0.122410 0.123604 0.217036 -0.288077 -0.270407 0.231173 -0.119079 -0.156995 -0.116956 0.117338 -0.101405 0.123474 -0.117437 0.122377 0.122236 0.122210 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5558 -1.8934 -0.7953 2.5764 -157.1907 -146.3036 -165.1339 -12.1404 -7.2530 4.0790 -0.9813 9.9058 -8.9245 -12.1404 -7.2530 4.0790 -1.0858 -513.4599 -426.5907 -84.1673 -176.4712 -163.1172 -15.4116 -161.5623 -127.9362 5.9337 -2606.3063 -8486.2664 -3993.8597 1251.0670 -210.9834 734.0936 -1240.1681 -282.4096 -1508.6657 -1815.2835 -1086.3235 -2045.1854 -539.6126 -164.9261 342.2865 0 -2164.3644652 3.581E-9 5.847E-6 -0.7295635,7.3646922,-6.6351287,-9.026117,-5.3923926,3.0326177 C01 [X(C17H14Cl1F5O2S1)] -0.6121012 -0.7449019 -0.312881 0.000001825 -0.000010551 0.000012633 -0.000007426 0.000017264 -0.000005633 0.000011140 -0.000006997 0.000005227 -0.000003458 0.000000947 -0.000018613 -0.000003166 0.000000511 0.000000147 0.000002371 0.000001478 -0.000001032 -0.000000844 0.000001216 -0.000002291 -0.000005718 0.000000709 0.000004428 -0.000007460 -0.000000659 -0.000010898 0.000011893 -0.000006072 -0.000001358 -0.000004436 0.000000481 0.000009409 0.000016600 0.000004789 -0.000007545 -0.000005570 0.000014075 0.000002975 -0.000003941 -0.000015882 0.000014125 -0.000000198 -0.000000567 -0.000000184 0.000008802 -0.000005383 -0.000005372 -0.000002778 -0.000001533 -0.000001685 -0.000002929 0.000004828 0.000005202 -0.000002470 0.000003223 0.000000378 -0.000000331 0.000000398 -0.000001134 -0.000001737 -0.000003939 -0.000001642 0.000000638 -0.000000296 -0.000000592 0.000003870 0.000001386 -0.000003070 -0.000000029 0.000000297 -0.000001751 0.000000198 0.000000947 -0.000000852 0.000000053 0.000000595 -0.000001533 -0.000008053 -0.000004460 -0.000004440 0.000007236 0.000001325 0.000000155 0.000007428 -0.000012805 0.000009050 -0.000011212 0.000015270 -0.000000125 -0.000000396 0.000000834 -0.000000845 -0.000001848 0.000000716 0.000001919 -0.000003881 0.000005404 0.000000599 0.000000694 0.000000059 0.000001846 0.000003180 -0.000004859 0.000003709 0.000000085 -0.000001224 0.000000804 0.000001628 -0.000002574 -0.000006712 0.000001092 0.000000065 0.000000962 -0.000000956 0.000000328 -0.000000054 0.000000106 0.000000652 0.000003795 398.6907159999998 AuxInfo=1/0/N:23,37,19,21,33,35,17,18,31,32,1,3,16,30,27,2,4,15,10,11,12,13,14,28,29,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,24.1/rA:40nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHHC3O1OC3C3C3C3HC3HC3HHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;s4;s27;s27;s29;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:1.4872,.5706,.2152;.2542,-.2446,-.234;-.3953,.0261,1.1397;.6458,1.1409,1.3725;1.8889,1.3084,-.4712;2.2745,-.0924,.5595;-1.4359,.3297,1.1583;-.2436,-.8195,1.8032;1.4621,1.148,3.0476;.0962,.755,3.7681;1.8347,-.3993,2.8972;2.8621,1.5562,2.4137;1.1486,2.6863,3.321;2.1652,1.1059,4.4626;-.6531,.6412,-1.536;.4518,-1.665,-.6703;-.496,-2.6333,-.3635;1.5772,-2.0237,-1.4019;-.3186,-3.9437,-.7766;-1.381,-2.3625,.1986;1.7558,-3.3334,-1.8159;2.3172,-1.2745,-1.6539;.8087,-4.2965,-1.5028;-1.0614,-4.6904,-.53;2.6368,-3.6025,-2.383;.9491,-5.3201,-1.8232;.1439,2.5514,1.0506;.7714,3.3538,.4331;-1.0871,2.7382,1.5455;-1.6927,3.9773,1.3423;-2.2456,4.2728,.1117;-1.772,4.8476,2.4103;-2.8979,5.4845,-.0491;-2.1568,3.5649,-.7007;-2.4295,6.0561,2.237;-1.3245,4.5759,3.3561;-2.9914,6.3755,1.0104;-3.3339,5.7324,-1.0073;-2.5005,6.7487,3.0646;-3.5026,7.3195,.8791; Gaussian 16 GINC-EXP-3-36 KEVINKWY Title Card Required ES64L-G16RevC.01 RwB97XD def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP 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 0 398.6907159999998 AuxInfo=1/0/N:23,37,19,21,33,35,17,18,31,32,1,3,16,30,27,2,4,15,10,11,12,13,14,28,29,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,24.1/rA:40nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHHC3O1OC3C3C3C3HC3HC3HHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;s4;s27;s27;s29;s30;s30;s31;s31;s32;s32;s33s35;s33;s35;s37;/rC:1.4872,.5706,.2152;.2542,-.2446,-.234;-.3953,.0261,1.1397;.6458,1.1409,1.3725;1.8889,1.3084,-.4712;2.2745,-.0924,.5595;-1.4359,.3297,1.1583;-.2436,-.8195,1.8032;1.4621,1.148,3.0476;.0962,.755,3.7681;1.8347,-.3993,2.8972;2.8621,1.5562,2.4137;1.1486,2.6863,3.321;2.1652,1.1059,4.4626;-.6531,.6412,-1.536;.4518,-1.665,-.6703;-.496,-2.6333,-.3635;1.5772,-2.0237,-1.4019;-.3186,-3.9437,-.7766;-1.381,-2.3625,.1986;1.7558,-3.3334,-1.8159;2.3172,-1.2745,-1.6539;.8087,-4.2965,-1.5028;-1.0614,-4.6904,-.53;2.6368,-3.6025,-2.383;.9491,-5.3201,-1.8232;.1439,2.5514,1.0506;.7714,3.3538,.4331;-1.0871,2.7382,1.5455;-1.6927,3.9773,1.3423;-2.2456,4.2728,.1117;-1.772,4.8476,2.4103;-2.8979,5.4845,-.0491;-2.1568,3.5649,-.7007;-2.4295,6.0561,2.237;-1.3245,4.5759,3.3561;-2.9914,6.3755,1.0104;-3.3339,5.7324,-1.0073;-2.5005,6.7487,3.0646;-3.5026,7.3195,.8791; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 27 27 29 30 30 31 31 32 32 33 33 35 35 37 2 4 5 6 3 15 16 4 7 8 9 27 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 26 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5449 1.5403 1.0848 1.0853 1.5434 1.8173 1.499 1.543 1.0841 1.0855 1.8634 1.5313 1.5935 1.5987 1.5901 1.5935 1.5806 1.3893 1.3894 1.3853 1.0828 1.3852 1.0828 1.3866 1.0817 1.3866 1.0817 1.0817 1.1912 1.3398 1.3941 1.381 1.38 1.3855 1.0812 1.3867 1.081 1.3875 1.0815 1.3865 1.0815 1.0815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 28 27 29 29 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 27 9 27 27 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 29 29 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 88.7298 118.0591 110.4165 115.2073 112.5897 110.3393 89.1135 110.4627 118.6472 110.003 118.7324 108.6093 88.6858 117.9222 110.3966 116.2782 112.1028 109.9922 89.2965 115.9442 111.2305 115.7191 114.369 109.211 91.7224 90.7942 91.6231 94.1111 90.2055 89.5364 88.2789 90.3283 87.4049 89.6451 88.3955 87.6898 120.4127 120.3096 119.2722 120.3998 119.8599 119.7399 120.3934 119.8346 119.7715 120.0684 119.8035 120.1281 120.0753 119.7969 120.1277 119.7902 120.103 120.1068 123.8315 110.6014 125.5636 117.9813 119.6029 118.2105 122.1165 118.6251 119.769 121.6047 118.6939 119.6598 121.6463 120.3125 119.5462 120.1413 120.2344 119.58 120.1856 120.0175 119.9782 120.0044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 180.0013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.3455 184.9053 178.1983 179.4196 179.8884 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 27 27 27 27 1 1 3 3 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 4 28 27 27 29 29 32 32 29 29 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 27 27 27 27 27 27 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 29 29 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 37 3 15 16 3 15 16 3 15 16 3 9 27 3 9 27 3 9 27 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 27 1 9 27 1 9 27 10 11 12 13 10 11 12 13 10 11 12 13 28 29 28 29 28 29 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 30 30 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 40 -15.3732 95.6888 -138.0151 -133.4673 -22.4052 103.8908 98.3128 -150.6252 -24.3291 15.3768 133.8442 -100.5942 136.0127 -105.52 20.0416 -96.2585 22.2089 147.7705 15.3461 134.6232 -97.7961 -96.151 23.1262 150.7068 137.915 -102.8078 24.7728 143.1148 -37.746 36.8916 -143.9692 -89.7079 89.4313 -15.3921 -134.0595 97.6873 -136.1261 105.2065 -23.0467 96.1351 -22.5323 -150.7855 -141.5097 -51.2802 39.0707 128.8314 -38.848 51.3815 141.7324 -128.5068 91.9075 -177.863 -87.5121 2.2486 -35.6085 143.7461 -134.9032 44.4514 93.6186 -87.0268 179.4517 -0.3046 0.3037 -179.4527 -179.441 0.3003 -0.292 179.4492 -0.1009 179.8351 179.6557 -0.4082 0.0776 -179.852 -179.6638 0.4066 -0.1163 179.8249 179.9478 -0.111 0.128 -179.8133 -179.9426 0.1161 179.8555 -0.8036 77.7274 -105.254 176.9825 -3.4005 0.0846 179.7017 -176.9123 3.0822 0.0269 -179.9785 -0.1338 179.8303 -179.7435 0.2206 -0.0901 179.9733 179.9155 -0.0211 0.0728 -179.9435 -179.8911 0.0926 0.0412 -179.9425 179.9774 -0.0062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00208 0.00313 0.00466 0.01068 0.01092 0.01442 0.01658 0.01765 0.01790 0.01795 0.01812 0.01916 0.01919 0.02175 0.02345 0.02417 0.02538 0.02563 0.02653 0.02729 0.02732 0.02920 0.02971 0.03028 0.03044 0.03699 0.03894 0.04173 0.04260 0.04690 0.04888 0.04932 0.05151 0.05864 0.05986 0.06531 0.07564 0.09314 0.09926 0.10117 0.10715 0.10838 0.11090 0.11134 0.11399 0.11431 0.11643 0.12107 0.12354 0.12403 0.12512 0.12867 0.15725 0.15777 0.16644 0.17939 0.18090 0.18635 0.18705 0.19311 0.19632 0.19663 0.19767 0.20346 0.20874 0.21358 0.21444 0.21716 0.21801 0.22148 0.22570 0.22742 0.24319 0.25732 0.25906 0.28323 0.28327 0.28860 0.31567 0.31853 0.32493 0.32863 0.34810 0.35415 0.35462 0.35705 0.35750 0.36042 0.36194 0.36298 0.36349 0.36360 0.36372 0.36557 0.36562 0.36574 0.36647 0.37102 0.41643 0.41986 0.42573 0.42620 0.42994 0.43746 0.44808 0.47171 0.48365 0.48505 0.48877 0.48923 0.52494 0.53283 0.93692 Angle between quadratic step and forces= 78.75 degrees. 1 2 0.00055005 0.00000017 0.00000010 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 R39 R40 R41 R42 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.91947 2.91082 2.04996 2.05086 2.91669 3.43423 2.83279 2.91590 2.04870 2.05132 3.52132 2.89380 3.01119 3.02107 3.00488 3.01126 2.98689 2.62537 2.62555 2.61784 2.04621 2.61764 2.04615 2.62022 2.04419 2.62038 2.04416 2.04412 2.25096 2.53186 2.63442 2.60981 2.60778 2.61815 2.04323 2.62042 2.04274 2.62198 2.04382 2.62010 2.04381 2.04367 1.54863 2.06052 1.92713 2.01075 1.96506 1.92578 1.55532 1.92794 2.07078 1.91992 2.07227 1.89559 1.54786 2.05813 1.92678 2.02944 1.95656 1.91973 1.55852 2.02361 1.94134 2.01968 1.99611 1.90609 1.60086 1.58466 1.59913 1.64255 1.57438 1.56271 1.54076 1.57653 1.52550 1.56460 1.54279 1.53048 2.10160 2.09980 2.08169 2.10137 2.09195 2.08986 2.10126 2.09151 2.09041 2.09559 2.09097 2.09663 2.09571 2.09085 2.09662 2.09073 2.09619 2.09626 2.16127 1.93036 2.19150 2.05916 2.08746 2.06316 2.13133 2.07040 2.09036 2.12240 2.07160 2.08846 2.12313 2.09985 2.08647 2.09686 2.09849 2.08706 2.09763 2.09470 2.09401 2.09447 3.14161 3.19998 3.22721 3.11015 3.13146 3.13964 -0.26831 1.67008 -2.40882 -2.32944 -0.39105 1.81324 1.71588 -2.62891 -0.42462 0.26838 2.33602 -1.75570 2.37387 -1.84167 0.34979 -1.68003 0.38762 2.57908 0.26784 2.34962 -1.70686 -1.67815 0.40363 2.63033 2.40707 -1.79434 0.43237 2.49783 -0.65879 0.64388 -2.51274 -1.56570 1.56087 -0.26864 -2.33978 1.70496 -2.37585 1.83620 -0.40224 1.67787 -0.39326 -2.63170 -2.46981 -0.89501 0.68191 2.24853 -0.67803 0.89678 2.47370 -2.24287 1.60409 -3.10429 -1.52737 0.03925 -0.62149 2.50884 -2.35450 0.77582 1.63395 -1.51890 3.13202 -0.00532 0.00530 -3.13204 -3.13184 0.00524 -0.00510 3.13198 -0.00176 3.13872 3.13558 -0.00712 0.00135 -3.13901 -3.13572 0.00710 -0.00203 3.13854 3.14068 -0.00194 0.00223 -3.13833 -3.14059 0.00203 3.13907 -0.01403 1.35660 -1.83703 3.08893 -0.05935 0.00148 3.13639 -3.08770 0.05379 0.00047 -3.14122 -0.00233 3.13863 -3.13712 0.00385 -0.00157 3.14113 3.14012 -0.00037 0.00127 -3.14061 -3.13969 0.00162 0.00072 -3.14059 3.14120 -0.00011 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00002 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 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00021 0.00025 -0.00045 -0.00046 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 2.91946 2.91079 2.04996 2.05086 2.91671 3.43421 2.83281 2.91589 2.04871 2.05132 3.52137 2.89381 3.01117 3.02108 3.00493 3.01130 2.98693 2.62540 2.62552 2.61781 2.04621 2.61767 2.04615 2.62024 2.04419 2.62036 2.04416 2.04412 2.25097 2.53186 2.63447 2.60981 2.60778 2.61815 2.04323 2.62041 2.04274 2.62197 2.04382 2.62011 2.04381 2.04367 1.54863 2.06047 1.92720 2.01072 1.96508 1.92578 1.55532 1.92795 2.07082 1.91993 2.07221 1.89559 1.54784 2.05807 1.92687 2.02939 1.95664 1.91970 1.55853 2.02358 1.94138 2.01966 1.99609 1.90611 1.60085 1.58465 1.59915 1.64257 1.57435 1.56272 1.54072 1.57654 1.52546 1.56460 1.54281 1.53050 2.10152 2.09987 2.08170 2.10137 2.09193 2.08987 2.10126 2.09154 2.09039 2.09558 2.09097 2.09663 2.09571 2.09084 2.09663 2.09073 2.09619 2.09626 2.16125 1.93035 2.19153 2.05920 2.08747 2.06314 2.13135 2.07040 2.09035 2.12241 2.07158 2.08846 2.12314 2.09983 2.08647 2.09688 2.09849 2.08708 2.09761 2.09471 2.09404 2.09444 3.14157 3.20000 3.22722 3.11010 3.13148 3.13963 -0.26832 1.67009 -2.40877 -2.32940 -0.39099 1.81334 1.71590 -2.62887 -0.42454 0.26839 2.33601 -1.75567 2.37381 -1.84175 0.34975 -1.68009 0.38753 2.57903 0.26785 2.34954 -1.70695 -1.67816 0.40353 2.63023 2.40710 -1.79439 0.43231 2.49864 -0.65800 0.64471 -2.51192 -1.56483 1.56172 -0.26865 -2.33976 1.70501 -2.37577 1.83631 -0.40211 1.67796 -0.39315 -2.63157 -2.46972 -0.89495 0.68199 2.24861 -0.67795 0.89683 2.47376 -2.24280 1.60413 -3.10428 -1.52735 0.03927 -0.62145 2.50892 -2.35450 0.77587 1.63400 -1.51882 3.13200 -0.00533 0.00530 -3.13203 -3.13180 0.00526 -0.00509 3.13198 -0.00177 3.13871 3.13557 -0.00713 0.00134 -3.13902 -3.13573 0.00709 -0.00203 3.13854 3.14068 -0.00194 0.00224 -3.13833 -3.14059 0.00203 3.13928 -0.01378 1.35615 -1.83749 3.08893 -0.05934 0.00149 3.13640 -3.08771 0.05379 0.00045 -3.14123 -0.00233 3.13862 -3.13711 0.00384 -0.00157 3.14113 3.14011 -0.00037 0.00125 -3.14060 -3.13970 0.00163 0.00074 -3.14060 3.14121 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002502 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.233956e-08 def2TZVPP (5D, 7F) 40 40 40 1.00e+00 60 F 0.000000 1.544917 0.000000 2.166844 1.543446 0.000000 1.540340 2.157293 1.543027 0.000000 1.084791 2.267196 3.075208 2.229958 0.000000 1.085269 2.175856 2.734700 2.198804 1.781287 0.000000 3.080947 2.263774 1.084128 2.244437 3.829810 3.782030 0.000000 2.729410 2.174485 1.085510 2.195392 3.774651 2.901030 1.777178 0.000000 2.890740 3.763944 2.889415 1.863403 3.548215 2.896438 3.554948 2.886004 0.000000 3.819949 4.128108 2.771572 2.487942 4.635918 3.969666 3.056122 2.540818 1.593455 0.000000 2.873095 3.510916 2.871036 2.471971 3.776964 2.398489 3.775223 2.385904 1.598684 2.261231 0.000000 2.773969 4.129687 3.817726 2.483664 3.054707 2.549741 4.642564 3.957489 1.590112 3.182170 2.261278 0.000000 3.773074 4.693345 3.770675 2.537169 4.102065 4.076045 4.112229 4.066005 1.593491 2.244377 3.189249 2.244166 0.000000 4.334269 5.247237 4.331717 3.443574 4.945611 4.084324 4.948656 4.072083 1.580594 2.210450 2.196645 2.210427 2.198735 0.000000 2.766310 1.817316 2.757504 3.224290 2.835577 3.674140 2.822891 3.667557 5.073434 5.357969 5.188886 5.365962 5.569379 6.643856 0.000000 2.618102 1.499045 2.617985 3.476248 3.308468 2.703290 3.299428 2.704916 4.770419 5.067841 4.030101 5.069212 5.945553 6.079495 2.699714 0.000000 3.812278 2.507149 3.056534 4.308417 4.608297 3.870886 3.461043 2.836884 5.456008 5.376038 4.588539 6.044942 6.676664 6.659901 3.481637 1.389288 0.000000 3.058410 2.505938 3.814785 4.310468 3.473632 2.839619 4.601305 3.877870 5.465491 6.053448 4.603015 5.387554 6.683804 6.673264 3.477543 1.389382 2.397526 0.000000 4.962197 3.782295 4.408761 5.603722 5.705262 4.831287 4.822210 4.052269 6.612125 6.550113 5.540338 7.109332 7.930843 7.688668 4.659299 2.407689 1.385300 2.769702 0.000000 4.102442 2.710438 2.750021 4.214237 4.961440 4.318090 2.858653 2.499816 5.340729 4.964132 4.634309 6.185965 6.452738 6.541141 3.544066 2.144888 1.082806 3.380408 2.140029 0.000000 4.409038 3.781362 4.964885 5.605237 4.834516 4.051690 5.696659 4.838933 6.619964 7.116999 5.552393 6.559124 7.936837 7.700304 4.656031 2.407605 2.769565 1.385197 2.399122 3.852350 0.000000 2.754451 2.707948 4.105333 4.217498 2.872886 2.509631 4.956593 4.326173 5.357607 6.200810 4.659547 4.985480 6.465477 6.565067 3.536414 2.144680 3.380197 1.082777 3.852460 4.276911 2.140248 0.000000 5.205912 4.282039 5.207482 6.153069 5.800541 4.906807 5.789781 4.911843 7.125759 7.335431 5.966664 7.335527 8.493756 8.161617 5.149620 2.783034 2.401326 2.401395 1.386559 3.380783 1.386644 3.381030 0.000000 5.893138 4.645826 5.047474 6.366970 6.685262 5.784167 5.309602 4.593045 7.297532 7.033237 6.208533 7.942191 8.609815 8.302610 5.440964 3.385598 2.139822 3.851434 1.081739 2.460104 3.381060 4.934194 2.144389 0.000000 5.048546 4.644485 5.896675 6.369381 5.322734 4.594665 6.677613 5.793611 7.310244 7.954852 6.227761 7.047821 8.619704 8.321876 5.435961 3.385494 3.851282 2.139647 3.381030 4.934069 1.081724 2.460388 2.144449 4.277115 0.000000 6.256648 5.363743 6.258491 7.214565 6.829927 5.896022 6.818953 5.901563 8.113246 8.300472 6.876096 8.300253 9.518637 9.071013 6.179495 3.864733 3.381999 3.382054 2.144095 4.273706 2.144211 4.274020 1.081704 2.472057 2.472190 0.000000 2.534947 3.078947 2.583763 1.531336 2.627950 3.430770 2.728269 3.475586 2.774010 3.257962 3.869853 3.199577 2.486373 4.220987 3.312788 4.564517 5.412100 5.385259 6.763026 5.215136 6.741449 5.164821 7.338695 7.509648 7.475007 8.418330 0.000000 2.881959 3.695998 3.596352 2.407271 2.500027 3.761780 3.813540 4.508164 3.489718 4.281587 4.613940 3.394913 2.987915 4.820000 3.642025 5.148568 6.171395 5.738776 7.476868 6.112539 7.123616 5.307147 7.891524 8.306315 7.733062 8.964285 1.191159 0.000000 3.618687 3.723201 2.828140 2.363024 3.868821 4.503797 2.464213 3.665398 3.359049 3.205224 4.495325 4.212730 2.855401 4.663834 3.752471 5.163919 5.731199 6.201689 7.115432 5.283674 7.499723 6.158471 7.897659 7.713093 8.336973 8.968285 1.339801 2.251736 0.000000 4.794525 4.909079 4.163641 3.676168 4.820748 5.737002 3.661248 5.032079 4.567858 4.412264 5.832238 5.268382 3.695219 5.732756 4.527138 6.362797 6.931256 7.364420 8.313803 6.449663 8.678344 7.255191 9.099872 8.890044 9.490857 10.170613 2.343326 2.699465 1.394075 0.000000 5.258416 5.174481 4.744967 4.445035 5.120727 6.299707 4.159218 5.727230 5.668373 5.588244 6.799756 6.226382 4.933213 6.958045 4.294204 6.568539 7.140196 7.520044 8.486071 6.691994 8.808117 7.396597 9.239561 9.063874 9.595998 10.294413 3.091005 3.170181 2.398515 1.381050 0.000000 5.808004 6.085024 5.172617 4.545500 5.850714 6.648467 4.700190 5.900905 4.954971 4.699249 6.385531 5.683995 3.745672 5.806320 5.875285 7.539855 8.079989 8.541918 9.463323 7.551805 9.860815 8.409454 10.275553 10.006165 10.668540 11.344998 3.285051 3.550989 2.380461 1.379980 2.416210 0.000000 6.591295 6.541554 6.121273 5.783170 6.366432 7.630527 5.492465 7.086408 6.885036 6.775259 8.105399 7.394222 5.963310 8.072311 5.541492 7.919732 8.471586 8.844741 9.801668 7.996129 10.125969 8.686590 10.560343 10.350510 10.892862 11.605471 4.366305 4.270356 3.655672 2.379104 1.385464 2.778852 0.000000 4.804533 4.532399 4.360355 4.245963 4.638142 5.882155 3.800241 5.399340 5.743441 5.739505 6.677722 6.238898 5.279300 7.168372 3.392239 5.844473 6.425763 6.757724 7.730683 6.045219 8.008737 6.659236 8.440366 8.329414 8.785289 9.478947 3.063869 3.147100 2.621619 2.135218 1.081231 3.386967 2.158390 0.000000 7.036929 7.280520 6.457719 5.862008 6.965884 7.921150 5.911190 7.227747 6.315875 6.068353 7.764752 6.948478 5.033205 7.111179 6.834641 8.738978 9.273992 9.725122 10.655154 8.725066 11.050177 9.560737 11.473815 11.180993 11.844867 12.542648 4.506929 4.560957 3.645371 2.380066 2.780376 1.386667 2.402555 3.861372 0.000000 5.814877 6.214311 5.145487 4.428917 5.970806 6.524269 4.782566 5.717558 4.428360 4.097244 5.911331 5.247314 3.112563 5.044147 6.313870 7.636502 8.154417 8.637882 9.522260 7.623259 9.939607 8.519912 10.338235 10.051609 10.747834 11.398478 3.401439 3.798718 2.590728 2.132884 3.386137 1.080970 3.859562 4.262859 2.159690 0.000000 7.374770 7.477154 6.860840 6.384441 7.189474 8.352622 6.244460 7.742595 7.163129 6.980601 8.529358 7.710972 6.007394 8.141089 6.695875 8.906784 9.448511 9.860939 10.808460 8.922186 11.170879 9.685185 11.603860 11.338092 11.947961 12.662737 4.945243 4.860348 4.140413 2.747421 2.405222 2.404462 1.387491 3.394678 1.386497 3.394033 0.000000 7.168133 7.014040 6.768064 6.525582 6.865676 8.236315 6.122205 7.770261 7.775627 7.703588 8.919534 8.217972 6.935812 9.031310 5.778197 8.316695 8.857463 9.188686 10.137665 8.414032 10.428308 9.024995 10.862170 10.678369 11.166188 11.881447 5.142843 4.958446 4.531039 3.360751 2.137074 3.860394 1.081544 2.485509 3.383511 4.941075 2.145205 0.000000 7.886046 8.208233 7.302758 6.649014 7.833652 8.710708 6.780210 7.997707 6.860763 6.569821 8.361612 7.492914 5.466723 7.454186 7.866421 9.667310 10.187882 10.655177 11.569031 9.616735 11.982747 10.480779 12.401999 12.076656 12.775649 13.470242 5.354091 5.399629 4.515529 3.361507 3.861912 2.138508 3.383959 4.942881 1.081537 2.487795 2.144772 4.278750 0.000000 8.419362 8.518607 7.931937 7.458316 8.186857 9.402745 7.294223 8.815789 8.211993 8.024338 9.598908 8.722376 7.004458 9.141865 7.651933 9.937745 10.471009 10.876656 11.821044 9.935018 12.181899 10.683744 12.617123 12.336195 12.946955 13.670368 6.005028 5.847441 5.221766 3.828883 3.383900 3.383766 2.143413 4.289926 2.142796 4.290292 1.081462 2.470946 2.471099 0.000000 0.2702831 0.1289993 0.0974325 1 -2164.36446521 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.65D-14 1.00D-09 XBig12= 1.19D+02 3.86D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.65D-14 1.00D-09 XBig12= 1.44D+01 6.12D-01. 120 vectors produced by pass 2 Test12= 9.65D-14 1.00D-09 XBig12= 3.68D-01 5.44D-02. 120 vectors produced by pass 3 Test12= 9.65D-14 1.00D-09 XBig12= 5.13D-03 7.10D-03. 120 vectors produced by pass 4 Test12= 9.65D-14 1.00D-09 XBig12= 7.69D-05 7.33D-04. 120 vectors produced by pass 5 Test12= 9.65D-14 1.00D-09 XBig12= 8.93D-07 7.82D-05. 120 vectors produced by pass 6 Test12= 9.65D-14 1.00D-09 XBig12= 7.45D-09 8.93D-06. 78 vectors produced by pass 7 Test12= 9.65D-14 1.00D-09 XBig12= 5.44D-11 8.32D-07. 8 vectors produced by pass 8 Test12= 9.65D-14 1.00D-09 XBig12= 3.62D-13 5.63D-08. 3 vectors produced by pass 9 Test12= 9.65D-14 1.00D-09 XBig12= 1.68D-14 1.25D-08. 3 vectors produced by pass 10 Test12= 9.65D-14 1.00D-09 XBig12= 5.73D-16 2.71D-09. 3 vectors produced by pass 11 Test12= 9.65D-14 1.00D-09 XBig12= 8.07D-16 3.45D-09. 3 vectors produced by pass 12 Test12= 9.65D-14 1.00D-09 XBig12= 2.91D-16 2.05D-09. 3 vectors produced by pass 13 Test12= 9.65D-14 1.00D-09 XBig12= 1.48D-15 4.20D-09. 3 vectors produced by pass 14 Test12= 9.65D-14 1.00D-09 XBig12= 6.24D-16 2.67D-09. 3 vectors produced by pass 15 Test12= 9.65D-14 1.00D-09 XBig12= 1.44D-15 4.64D-09. 3 vectors produced by pass 16 Test12= 9.65D-14 1.00D-09 XBig12= 1.88D-15 5.46D-09. 3 vectors produced by pass 17 Test12= 9.65D-14 1.00D-09 XBig12= 2.00D-15 4.44D-09. 3 vectors produced by pass 18 Test12= 9.65D-14 1.00D-09 XBig12= 1.68D-15 3.43D-09. 3 vectors produced by pass 19 Test12= 9.65D-14 1.00D-09 XBig12= 1.92D-15 3.21D-09. 3 vectors produced by pass 20 Test12= 9.65D-14 1.00D-09 XBig12= 2.26D-15 4.20D-09. 3 vectors produced by pass 21 Test12= 9.65D-14 1.00D-09 XBig12= 9.37D-16 2.54D-09. 3 vectors produced by pass 22 Test12= 9.65D-14 1.00D-09 XBig12= 1.25D-15 4.09D-09. 3 vectors produced by pass 23 Test12= 9.65D-14 1.00D-09 XBig12= 8.01D-16 3.08D-09. 3 vectors produced by pass 24 Test12= 9.65D-14 1.00D-09 XBig12= 2.06D-15 2.94D-09. 3 vectors produced by pass 25 Test12= 9.65D-14 1.00D-09 XBig12= 8.83D-16 2.47D-09. 3 vectors produced by pass 26 Test12= 9.65D-14 1.00D-09 XBig12= 1.68D-15 3.78D-09. 3 vectors produced by pass 27 Test12= 9.65D-14 1.00D-09 XBig12= 1.16D-15 3.18D-09. 3 vectors produced by pass 28 Test12= 9.65D-14 1.00D-09 XBig12= 2.16D-15 4.15D-09. 3 vectors produced by pass 29 Test12= 9.65D-14 1.00D-09 XBig12= 2.36D-15 4.27D-09. 3 vectors produced by pass 30 Test12= 9.65D-14 1.00D-09 XBig12= 3.33D-15 6.40D-09. 3 vectors produced by pass 31 Test12= 9.65D-14 1.00D-09 XBig12= 1.37D-15 2.54D-09. 3 vectors produced by pass 32 Test12= 9.65D-14 1.00D-09 XBig12= 2.66D-15 4.03D-09. 1 vectors produced by pass 33 Test12= 9.65D-14 1.00D-09 XBig12= 7.54D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 999 with 123 vectors. Isotropic polarizability for W= 0.000000 228.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT221735.300S 2025-07-30T08:41:14.000 -24.85197 -24.85038 -19.32282 -19.25787 -10.44336 -10.38182 -10.37201 -10.35950 -10.32276 -10.31993 -10.31524 -10.30377 -10.30347 -10.30207 -10.30184 -10.30090 -10.29983 -10.29966 -10.29894 -10.29869 -10.29571 -9.57926 -8.36415 -7.32552 -7.31709 -7.31695 -6.31517 -6.31499 -6.30998 -1.46516 -1.36446 -1.36315 -1.33412 -1.31786 -1.24359 -1.15446 -1.03278 -0.97959 -0.97369 -0.94498 -0.90375 -0.87794 -0.86889 -0.86495 -0.86353 -0.81129 -0.80915 -0.75992 -0.73781 -0.73557 -0.73384 -0.72292 -0.71646 -0.69995 -0.67358 -0.66236 -0.63816 -0.63708 -0.62611 -0.62045 -0.61501 -0.60832 -0.59896 -0.59449 -0.58737 -0.57792 -0.56522 -0.56266 -0.55502 -0.55230 -0.54810 -0.54714 -0.54125 -0.53348 -0.52906 -0.52554 -0.52326 -0.52172 -0.51602 -0.51017 -0.50661 -0.50095 -0.48908 -0.47976 -0.47241 -0.46764 -0.45470 -0.45070 -0.44969 -0.44721 -0.44178 -0.43279 -0.41453 -0.39205 -0.38742 -0.38518 -0.34823 -0.34496 -0.34074 -0.33716 0.01420 0.02595 0.04173 0.04628 0.05103 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1.41718 1.41957 1.42314 1.42653 1.43634 1.44184 1.44603 1.45083 1.46117 1.46565 1.47466 1.47806 1.48454 1.48559 1.49822 1.50895 1.51475 1.52017 1.52948 1.53470 1.53910 1.54486 1.55322 1.56516 1.57063 1.57536 1.57907 1.58841 1.59035 1.59632 1.60002 1.60260 1.61127 1.61417 1.62763 1.63108 1.63812 1.64531 1.64621 1.65255 1.66014 1.66629 1.67132 1.67515 1.67819 1.68765 1.69492 1.70377 1.71328 1.72269 1.72934 1.73101 1.74130 1.74635 1.76138 1.76515 1.77186 1.78174 1.78508 1.79370 1.79865 1.80849 1.81625 1.82459 1.83461 1.84655 1.85578 1.86623 1.87336 1.88277 1.89440 1.90515 1.91028 1.91726 1.92226 1.93265 1.95386 1.96091 1.96600 1.97563 1.97733 1.98464 1.99223 1.99750 2.01669 2.02696 2.03358 2.04229 2.04571 2.05372 2.06001 2.06427 2.06558 2.07464 2.07923 2.08262 2.08735 2.09313 2.10239 2.10785 2.11489 2.12716 2.13703 2.14652 2.15169 2.15908 2.17259 2.17594 2.18891 2.19880 2.20170 2.21100 2.22793 2.24663 2.24948 2.25218 2.25410 2.25838 2.28817 2.28990 2.30135 2.30379 2.31114 2.32614 2.33466 2.34163 2.35311 2.35992 2.36608 2.36920 2.37185 2.38265 2.38902 2.39055 2.39940 2.40119 2.42111 2.42568 2.43327 2.43890 2.44667 2.45038 2.45445 2.46146 2.46807 2.46998 2.48505 2.48866 2.49274 2.50124 2.50843 2.52373 2.53688 2.54311 2.55430 2.56773 2.58582 2.59235 2.60976 2.62154 2.62474 2.63746 2.64238 2.67536 2.68249 2.68661 2.69437 2.70223 2.70717 2.71713 2.72799 2.73451 2.74165 2.75636 2.75832 2.76309 2.77142 2.77639 2.78074 2.78380 2.79037 2.79045 2.79642 2.80530 2.81326 2.81684 2.82490 2.82840 2.83448 2.83655 2.84993 2.85432 2.86372 2.87833 2.88331 2.89180 2.89880 2.89926 2.90008 2.90695 2.91794 2.92778 2.93121 2.94902 2.95457 2.97061 2.97707 2.98424 2.98775 2.99497 3.00753 3.01131 3.02325 3.02455 3.02683 3.04509 3.04816 3.05669 3.06843 3.07126 3.07841 3.08288 3.09313 3.09516 3.09809 3.10280 3.11006 3.11284 3.11727 3.11795 3.12128 3.13088 3.13422 3.13593 3.14806 3.15223 3.15625 3.15941 3.17011 3.17418 3.17794 3.18371 3.20071 3.20701 3.21170 3.21689 3.22200 3.22750 3.23422 3.24083 3.24509 3.25196 3.25599 3.25910 3.26417 3.26683 3.27598 3.28416 3.28779 3.29364 3.29783 3.30195 3.31478 3.32448 3.33526 3.34172 3.34895 3.35537 3.35950 3.36651 3.37324 3.37884 3.38559 3.39344 3.39615 3.39891 3.40473 3.41013 3.41149 3.41345 3.42449 3.43046 3.43370 3.44003 3.44387 3.45002 3.45603 3.46254 3.47279 3.48254 3.48794 3.49343 3.49639 3.50374 3.51371 3.51913 3.52691 3.53044 3.53688 3.54089 3.54997 3.56018 3.56378 3.56642 3.57339 3.57825 3.58171 3.58512 3.59407 3.60258 3.60489 3.61236 3.62380 3.62487 3.62735 3.63450 3.64783 3.65516 3.65813 3.66772 3.67531 3.67906 3.68219 3.69620 3.70227 3.71324 3.72776 3.73612 3.74255 3.75680 3.76089 3.77479 3.77780 3.78067 3.79938 3.80853 3.81519 3.82301 3.83276 3.83989 3.84093 3.84862 3.85194 3.85806 3.85889 3.86104 3.86603 3.87054 3.87618 3.88318 3.89229 3.89613 3.90078 3.90123 3.90704 3.90931 3.91060 3.92028 3.92262 3.92551 3.93250 3.93863 3.94234 3.94965 3.96032 3.97163 3.98286 3.98918 3.99533 4.00840 4.01611 4.01864 4.03145 4.03723 4.04502 4.06527 4.06907 4.07354 4.09104 4.09307 4.09570 4.11465 4.12243 4.12885 4.13895 4.14775 4.15267 4.16500 4.16708 4.18256 4.18749 4.19136 4.20489 4.21034 4.21631 4.22126 4.22746 4.23248 4.24089 4.24211 4.25410 4.26172 4.26706 4.28247 4.28614 4.29945 4.30521 4.31069 4.31402 4.31734 4.32741 4.33402 4.33702 4.34168 4.34251 4.35728 4.36121 4.36488 4.37008 4.37436 4.38272 4.38983 4.39927 4.40110 4.40799 4.41066 4.41562 4.42081 4.42810 4.43288 4.43904 4.45214 4.47213 4.48265 4.52743 4.55048 4.55953 4.56765 4.57896 4.58544 4.62707 4.63336 4.63547 4.64089 4.65733 4.68612 4.69699 4.70969 4.71232 4.72808 4.74062 4.74429 4.74549 4.75583 4.76220 4.77937 4.78349 4.78932 4.79345 4.80650 4.81689 4.82877 4.83773 4.84238 4.85080 4.86036 4.87695 4.88308 4.89707 4.93206 4.93931 4.94750 4.96034 4.96245 4.98864 5.00579 5.03661 5.04748 5.05147 5.05676 5.07162 5.07416 5.07557 5.08409 5.09434 5.12635 5.14140 5.14991 5.16266 5.17232 5.17732 5.22750 5.23362 5.24351 5.26334 5.27675 5.28698 5.28889 5.29157 5.29668 5.30650 5.33704 5.34222 5.36433 5.39571 5.40012 5.42356 5.42581 5.43376 5.43920 5.45437 5.45668 5.46269 5.47074 5.48198 5.50205 5.52199 5.54444 5.55535 5.58578 5.59085 5.59514 5.62748 5.65371 5.68530 5.70275 5.73014 5.74677 5.77328 5.78626 5.81066 5.81766 5.83575 5.84647 5.86187 5.91894 5.94452 6.03271 6.10959 6.13028 6.13965 6.17009 6.22998 6.28595 6.29533 6.32246 6.41717 6.45686 6.47878 6.49000 6.50328 6.54731 6.57380 6.60626 6.61974 6.64759 6.77375 6.77784 6.84204 6.84491 6.87220 6.87439 6.87607 6.87992 6.88504 6.89295 6.89686 6.90938 6.91015 6.91782 6.92123 6.92388 6.92407 6.92440 6.92881 6.93239 6.93819 6.94532 6.95551 6.96083 6.97379 7.00578 7.02981 7.03649 7.06118 7.07025 7.07862 7.14041 7.16312 7.20565 7.22115 7.24153 7.24805 7.25188 7.25729 7.28399 7.35307 7.35769 7.43920 7.58144 7.90581 7.93120 8.24652 8.26017 8.32096 8.32710 8.34112 8.37835 8.38826 8.40409 8.41862 8.42402 8.45928 8.49457 8.50963 8.52526 8.58035 8.60832 8.61511 8.71758 8.73484 8.73836 8.75806 8.82378 8.90432 8.95345 8.98774 8.99016 9.00674 9.02890 9.27392 9.30933 9.66533 9.71986 9.72048 10.90837 11.06753 11.52293 20.98142 22.65875 22.76977 22.84585 23.06055 23.21083 23.27799 23.31131 23.33501 23.35078 23.38246 23.40523 23.41673 23.48846 23.63652 23.80600 24.18533 24.22792 25.95794 44.12842 44.68087 57.03499 57.19864 57.34355 57.52667 57.54701 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 C C C C H H H H S F F F F F Cl C C C C H C H C H H H C O O C C C C H C H C H H H -0.210830 0.268211 -0.232948 0.124604 0.120274 0.116645 0.117832 0.116297 0.959694 -0.209031 -0.218192 -0.203030 -0.206807 -0.212618 -0.140798 0.061209 -0.202655 -0.198516 -0.116734 0.120500 -0.117269 0.122419 -0.111871 0.122114 0.122410 0.123604 0.217035 -0.288077 -0.270407 0.231173 -0.119079 -0.156995 -0.116957 0.117338 -0.101404 0.123474 -0.117437 0.122377 0.122236 0.122209 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 27 28 29 30 31 32 33 35 37 C C C C S F F F F F Cl C C C C C C C O O C C C C C C 0.026088 0.268211 0.001181 0.124604 0.959694 -0.209031 -0.218192 -0.203030 -0.206807 -0.212618 -0.140798 0.061209 -0.082154 -0.076098 0.005380 0.005141 0.011734 0.217035 -0.288077 -0.270407 0.231173 -0.001741 -0.033521 0.005420 0.020831 0.004773 0.00000 198.340 -36.187 278.683 0.055 26.347 208.155 244.051 -15.396 282.257 -6.804 7.705 250.656 -7.5023 -3.5197 -0.0014 -0.0004 0.0015 2.7757 15.1925 16.4571 30.3873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8449 16.1223 30.3860 40.0163 42.6285 54.7704 89.4446 102.1019 107.2592 127.2880 150.1974 172.3197 189.1507 210.5790 224.0101 265.8094 282.9800 302.5785 349.3174 353.4344 384.5437 408.9550 416.8097 418.7424 426.8551 433.2394 452.7673 466.3332 481.9339 514.9348 530.0404 537.5742 570.6382 577.8235 596.2877 602.1650 608.8239 634.5910 638.2348 638.5923 668.0262 696.9813 702.9406 718.9166 725.0201 763.4768 784.8151 804.2694 844.5258 851.4071 862.5243 874.9683 875.1533 876.4068 892.0524 897.4725 904.0114 957.8830 965.1182 1006.5273 1008.5016 1014.4116 1029.5264 1030.5541 1032.6358 1034.7769 1056.3994 1058.0923 1064.0464 1104.8229 1108.2534 1119.2809 1129.3523 1141.5866 1157.8106 1188.7472 1191.8422 1195.5467 1218.6789 1222.2601 1251.6779 1268.7671 1283.0441 1320.2471 1331.7699 1333.1900 1353.0660 1356.5114 1369.0379 1471.7759 1489.6876 1500.1854 1506.6953 1544.2733 1552.1590 1661.3486 1673.5946 1676.8916 1683.3263 1862.0077 3133.9309 3136.9979 3192.9926 3196.0487 3200.9373 3202.2140 3202.8630 3205.6103 3210.6534 3215.5700 3220.0653 3225.6707 3227.5869 3231.7983 4.9403 4.7202 3.9427 8.0294 10.3046 7.6605 8.8412 7.3753 8.2273 9.2878 10.0785 7.8638 9.1131 7.6561 11.6426 5.8728 6.0728 7.9413 4.5871 5.5939 3.2315 4.7331 2.9479 13.3189 2.9643 5.1133 5.3490 6.2487 17.9581 3.6635 4.0366 3.8650 14.5681 15.8811 15.5487 6.7989 12.3998 6.4839 6.3226 3.6701 14.6709 4.0452 7.2622 1.9148 1.6185 2.9236 2.1940 2.2379 7.6755 5.1814 1.2844 4.7809 1.2856 8.8193 2.3914 4.6777 3.2044 1.4532 1.8956 3.1466 1.3657 1.3800 1.4205 5.9491 4.7289 1.3265 3.3607 2.5630 2.3092 3.0887 1.4641 1.7150 1.2385 3.4031 3.4139 1.1570 1.1555 1.1779 1.1429 2.1057 3.9150 1.3196 2.1712 3.2055 3.1325 4.3717 2.3237 1.6716 1.4207 1.0824 1.1132 2.2897 2.3126 2.3744 2.3515 5.8889 5.9854 6.5349 5.7540 12.9605 1.0583 1.0604 1.0865 1.0885 1.0861 1.1097 1.1090 1.0912 1.0897 1.0950 1.0931 1.0989 1.0961 1.0985 0.0006 0.0007 0.0021 0.0076 0.0110 0.0135 0.0417 0.0453 0.0558 0.0887 0.1340 0.1376 0.1921 0.2000 0.3442 0.2445 0.2865 0.4284 0.3298 0.4117 0.2815 0.4664 0.3017 1.3760 0.3182 0.5655 0.6461 0.8006 2.4575 0.5723 0.6682 0.6581 2.7949 3.1241 3.2573 1.4525 2.7080 1.5384 1.5174 0.8818 3.8574 1.1578 2.1142 0.5831 0.5013 1.0041 0.7962 0.8529 3.2254 2.2129 0.5630 2.1565 0.5801 3.9911 1.1212 2.2199 1.5429 0.7856 1.0403 1.8782 0.8184 0.8367 0.8871 3.7226 2.9710 0.8369 2.2097 1.6906 1.5404 2.2213 1.0595 1.2659 0.9307 2.6130 2.6963 0.9633 0.9671 0.9920 1.0000 1.8534 3.6138 1.2516 2.1059 3.2920 3.2735 4.5781 2.5065 1.8122 1.5689 1.3814 1.4556 3.0362 3.0932 3.3362 3.3379 9.5765 9.8775 10.8267 9.6063 26.4749 6.1239 6.1481 6.5265 6.5512 6.5565 6.7045 6.7031 6.6066 6.6183 6.6706 6.6779 6.7370 6.7274 6.7599 0.1993 0.2439 0.1007 0.3156 0.1368 0.1912 0.3618 1.9794 0.4606 1.5540 1.2588 1.8963 0.3143 0.0759 0.0114 0.5797 5.1009 1.3935 0.6440 0.0641 4.8150 0.4512 0.1117 2.3783 0.2698 4.2608 1.5379 25.3741 0.0735 8.1573 9.4713 19.2943 8.4606 4.2686 5.8613 8.8748 14.3464 0.8665 0.8842 45.7378 22.0994 1.3724 3.8368 28.0483 45.5690 22.0393 42.6918 13.5681 201.2101 151.0659 7.3581 209.0435 8.1542 263.5000 108.5039 87.4374 71.2762 1.0251 15.6632 2.2492 0.0921 0.0315 1.3017 0.8615 3.9292 0.0114 3.3026 5.7571 8.5995 8.1623 7.6009 5.4424 10.0616 64.2417 7.1398 0.0700 0.0187 2.0967 1.0715 128.1588 330.5707 1.7297 38.0156 178.4747 3.0470 0.3303 129.9829 7.6686 1.4935 16.5126 5.6429 7.2514 2.9285 82.0636 6.3261 1.4042 33.0088 9.2697 1.3459 180.0649 1.8005 7.2162 4.7585 0.4451 0.0368 0.2670 0.4937 5.3386 5.7399 15.1879 11.1682 10.9680 4.2618 3.6059 -0.01 -0.01 -0.03 0.00 -0.03 -0.03 -0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.01 -0.01 -0.04 -0.00 0.01 -0.02 -0.01 0.00 -0.06 -0.02 0.01 -0.02 -0.02 0.02 -0.04 -0.03 0.04 -0.04 -0.03 0.02 -0.02 -0.02 0.01 -0.04 -0.02 0.03 -0.06 -0.03 0.04 -0.04 0.01 -0.06 -0.06 0.02 -0.04 0.01 0.02 -0.03 0.02 0.03 -0.05 0.04 0.03 -0.04 0.06 0.01 -0.02 0.00 0.05 -0.06 0.08 0.03 -0.05 0.03 0.05 -0.06 0.09 0.03 -0.04 0.07 0.06 -0.07 0.10 0.06 -0.07 0.13 -0.02 0.00 -0.06 -0.02 -0.00 -0.07 -0.01 0.00 -0.05 0.01 0.02 0.02 0.14 0.17 -0.00 -0.11 -0.11 0.12 0.15 0.19 0.07 0.22 0.27 -0.08 -0.10 -0.09 0.19 -0.22 -0.22 0.13 0.03 0.06 0.17 0.25 0.30 0.06 -0.19 -0.19 0.27 0.04 0.07 0.23 -0.01 0.00 -0.02 0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.03 -0.00 -0.03 -0.02 0.01 -0.02 -0.00 0.02 -0.01 -0.02 -0.01 -0.06 -0.03 -0.00 -0.03 -0.05 0.00 -0.02 -0.06 0.00 -0.04 -0.05 0.00 -0.02 -0.04 0.00 -0.01 -0.05 0.00 -0.03 -0.06 0.00 -0.01 0.02 -0.05 -0.05 0.04 -0.02 -0.00 0.05 -0.03 -0.00 0.06 -0.02 0.03 0.07 -0.04 0.03 0.03 -0.04 -0.02 0.09 -0.02 0.05 0.05 -0.01 0.03 0.09 -0.03 0.05 0.08 -0.04 0.02 0.10 -0.02 0.08 0.12 -0.03 0.08 -0.03 -0.00 -0.03 -0.04 0.00 -0.03 -0.03 -0.00 -0.03 -0.00 0.02 0.02 -0.18 -0.01 0.09 0.21 0.07 -0.01 -0.14 0.02 0.14 -0.34 -0.05 0.11 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