Gaussian 16 GINC-EXP-4-11 APOTLURI1 Title Card Required ES64L-G16RevC.01 17-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 39 (5D, 7F) 6-311+G(d,p) RM062X 6-311+G(d,p) FOpt # opt freq 6-311+g(d,p) nosymm m062x 434.02009999999984 2 1 AuxInfo=1/0/N:15,23,12,21,33,28,1,2,30,32,3,4,8,29,10,19,27,18,34,39,11,20,5,9/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,24.1/rA:39nC3C3C3C3NHHC3O1C3NCHHCHHCC3NCHCHHHCC3CC3HC3C3BrHHHHBr/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s18s23;s27;s18s27;s28;s28;s29;s30s32;s30;s33;s11;s29;s21;s32;/rC:-3.9688,-2.6287,1.3818;-2.7161,-2.6146,.7847;-2.3844,-1.2603,.6377;-3.4307,-.4837,1.1151;-4.3757,-1.3399,1.5737;-5.2595,-1.0615,1.988;-4.5976,-3.4558,1.6754;-3.4626,.9358,.9484;-4.3121,1.7261,1.2571;-1.1809,-.777,.0284;-.2929,-1.6815,-.2665;-.3752,-3.0992,.1945;.2666,-3.6802,-.4649;.0575,-3.1082,1.1992;-1.8017,-3.6559,.2161;-2.1303,-3.9152,-.7946;-1.7978,-4.5752,.8026;-1.0288,.6744,-.1727;-2.2182,1.4643,.1685;-2.3405,2.7106,-.1263;-1.4264,3.5067,-.9575;-2.0372,4.2158,-1.5162;-.6567,2.5933,-1.8937;.1407,3.1735,-2.3619;-1.3101,2.2274,-2.6903;-3.1983,3.1485,.2352;-.0285,1.3954,-1.1921;.8563,.5952,-2.0636;.317,1.4416,.2409;1.9998,.0663,-1.5813;.6258,.5581,-3.1222;1.4996,.7041,.7073;2.3347,.1063,-.163;3.1999,-.8324,-2.7081;3.2519,-.3618,.1745;.5517,-1.4092,-.7556;.0789,2.3179,.8347;-.7745,4.0833,-.2969;1.8109,.7188,2.5521; g16 Output=A4_NoSulfurBridge_2Br_TS2_IRC_IntB.log nprocshared=32 mem=64GB # opt freq 6-311+g(d,p) nosymm m062x 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-55/1,2,3 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=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-55/1,2,3 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=15,26=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 R43 R44 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 27 28 28 29 29 30 30 32 32 33 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 36 13 14 15 16 17 19 27 29 20 21 26 22 23 38 24 25 27 28 29 30 31 32 37 33 34 33 39 35 1.3878 1.365 1.0796 1.402 1.4979 1.3878 1.4329 1.3552 1.4296 1.015 1.2006 1.5608 1.3014 1.4732 1.4931 1.0133 1.0882 1.094 1.5314 1.094 1.0905 1.468 1.5999 1.6034 1.2865 1.4698 1.0287 1.09 1.5176 1.0927 1.0917 1.0933 1.5237 1.4774 1.4748 1.3491 1.084 1.4697 1.0849 1.4579 1.8755 1.3462 1.871 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 18 18 23 23 28 27 27 30 18 18 27 27 32 28 28 33 29 29 33 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 28 28 28 29 29 29 29 29 30 30 30 32 32 32 33 33 33 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 36 36 13 14 15 14 15 15 12 16 17 16 17 17 19 27 29 27 29 18 20 20 21 26 26 22 23 38 23 38 38 24 25 27 25 27 27 23 28 28 29 29 30 31 31 32 37 32 37 37 33 34 34 33 39 39 32 35 35 108.6606 130.5782 120.7596 105.5777 135.0152 119.1562 109.0315 124.6925 126.2089 106.7714 122.1684 130.6367 109.9436 125.1658 124.8867 129.7432 112.1292 118.0173 115.7869 118.4966 125.6872 123.5264 119.4346 116.7536 106.6947 105.6345 113.6363 108.5907 111.3372 110.6441 108.7422 109.3951 112.588 110.6628 108.1026 107.3486 114.5045 126.5507 121.5261 114.3421 111.2611 125.4424 111.5139 123.0282 126.5211 114.278 119.1288 107.0826 109.776 108.3554 111.0768 107.5087 112.8304 108.3691 110.3489 113.4686 107.5729 108.3116 108.5882 112.9469 120.4142 113.6463 121.2865 116.7361 120.6035 117.8553 121.0605 121.1394 110.0904 118.7576 120.3777 114.0904 122.125 121.0277 116.7852 121.1245 116.2864 122.5261 119.9065 119.0491 121.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 3 11 11 11 10 10 10 36 36 36 11 11 11 13 13 13 14 14 14 10 10 27 27 29 29 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 38 38 38 21 21 21 24 24 24 25 25 25 18 18 23 23 29 29 23 23 28 28 27 27 31 31 18 18 27 27 37 37 28 28 34 34 29 29 39 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 27 27 27 27 29 29 29 29 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 33 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 36 12 36 19 27 29 19 27 29 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 28 23 28 32 37 32 37 21 26 21 26 22 23 38 22 23 38 24 25 27 24 25 27 24 25 27 18 28 29 18 28 29 18 28 29 30 31 30 31 30 31 32 37 32 37 33 34 33 34 33 39 33 39 33 39 32 35 32 35 30 35 30 35 0.5043 -173.4244 -179.9577 6.1135 0.2781 179.5955 -179.3136 0.0039 -1.0922 -178.2663 173.9964 -3.1777 -158.6086 80.4274 -38.8377 28.0909 -92.8731 147.8618 1.2691 -171.9974 178.3894 5.1229 -7.6909 174.1669 175.6205 -2.5218 -0.9528 179.7274 171.5319 -7.7879 176.8514 0.8101 5.3589 -170.6824 -9.7845 171.6162 173.6629 -4.9364 -10.437 175.9048 167.5528 -6.1054 -5.7272 -160.1226 132.6152 176.3323 21.9369 -45.3252 160.3726 -84.1881 37.2859 -25.812 89.6272 -148.8988 -42.655 77.5267 -165.1788 -163.1599 -42.9782 74.3163 75.9814 -163.8369 -46.5424 12.1642 -169.3901 169.7661 -11.7882 -130.3943 48.0514 139.516 0.6132 -14.9147 -153.8175 6.3884 -130.3952 145.9236 9.14 -174.0468 2.8159 7.3143 -175.823 144.5989 23.9158 -99.7068 -32.1271 -152.8101 83.5673 -169.4921 72.9621 -49.1558 72.2714 -45.2744 -167.3924 -48.5309 -166.0767 71.8054 45.2953 -172.936 -25.7153 165.6641 -52.5673 94.6535 -77.7957 63.9729 -148.8064 -79.7407 108.1303 141.6204 -30.5086 -7.1774 -179.3063 -146.1939 3.2786 0.0736 149.5461 7.9696 -174.9902 179.8441 -3.1157 80.1109 -102.7034 6.6392 -176.1751 -144.6738 32.5119 -1.0797 178.0734 -178.2386 0.9146 -6.3259 174.5381 176.6669 -2.469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 2 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00656 0.00740 0.01010 0.01172 0.01221 0.01312 0.01437 0.01494 0.01530 0.01556 0.01596 0.01629 0.01782 0.01850 0.01967 0.01994 0.02034 0.02053 0.02111 0.02198 0.02210 0.02233 0.02248 0.02285 0.02496 0.02660 0.03463 0.03708 0.04103 0.04269 0.04731 0.05252 0.05421 0.05721 0.06019 0.07749 0.08465 0.08662 0.08802 0.08892 0.09195 0.09239 0.09621 0.11540 0.11701 0.11936 0.15109 0.15813 0.15859 0.15976 0.15997 0.15999 0.16010 0.17574 0.18744 0.19366 0.19732 0.20064 0.20627 0.21047 0.21524 0.22055 0.23175 0.23364 0.23469 0.24411 0.24504 0.24899 0.24931 0.24959 0.26288 0.27133 0.28070 0.28233 0.28833 0.29597 0.31233 0.32120 0.32513 0.33680 0.33909 0.34358 0.34427 0.34433 0.34502 0.34617 0.34701 0.34759 0.34809 0.34971 0.35397 0.35506 0.35546 0.35761 0.36279 0.36507 0.37899 0.39592 0.40606 0.41869 0.42751 0.44589 0.45140 0.46824 0.49967 0.52580 0.52926 0.54254 0.64084 0.67543 1.04447 -1.07564677e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.62254 2.57953 2.04031 2.64958 2.83061 2.62252 2.70769 2.56109 2.70151 1.91814 2.26884 2.94946 2.45925 2.78392 2.82154 1.91494 2.05639 2.06748 2.89394 2.06735 2.06077 2.77410 3.02332 3.02998 2.43110 2.77754 1.94378 2.05986 2.86785 2.06489 2.06302 2.06608 2.87939 2.79176 2.78694 2.54935 2.04856 2.77739 2.05025 2.75495 3.54393 2.54392 3.53555 2.04778 1.89638 2.27909 2.10769 1.84279 2.35643 2.07959 1.90286 2.17641 2.20274 1.86354 2.13220 2.28007 1.91894 2.18449 2.17969 2.26442 1.95707 2.05980 2.02080 2.06822 2.19365 2.15591 2.08451 2.03779 1.86217 1.84364 1.98339 1.89523 1.94324 1.93107 1.89784 1.90930 1.96498 1.93150 1.88677 1.87361 1.99842 2.20881 2.12107 1.99566 1.94181 2.18937 1.94626 2.14728 2.20825 1.99450 2.07917 1.86898 1.91598 1.89114 1.93862 1.87638 1.96925 1.89142 1.92597 1.98047 1.87746 1.89035 1.89519 1.97129 2.10187 1.98331 2.11696 2.03740 2.10490 2.05695 2.11287 2.11442 1.92137 2.07268 2.10105 1.99121 2.13154 2.11222 2.03834 2.11401 2.02959 2.13846 2.09269 2.07785 2.11255 0.00887 -3.02687 -3.14079 0.10665 0.00486 3.13444 -3.12960 -0.00002 -0.01919 -3.11140 3.03678 -0.05543 -2.76807 1.40385 -0.67772 0.49032 -1.62095 2.58067 0.02228 -3.00185 3.11356 0.08942 -0.13435 3.03954 3.06511 -0.04419 -0.01672 3.13685 2.99377 -0.13585 3.08732 0.01434 0.09413 -2.97885 -0.17105 2.99488 3.03029 -0.08696 -0.18205 3.07014 2.92460 -0.10639 -0.09987 -2.79468 2.31451 3.07752 0.38271 -0.79129 2.79912 -1.46933 0.65076 -0.45035 1.56439 -2.59870 -0.74456 1.35301 -2.88292 -2.84783 -0.75027 1.29700 1.32601 -2.85961 -0.81235 0.21244 -2.95617 2.96322 -0.20539 -2.27558 0.83900 2.43486 0.01058 -0.26055 -2.68483 0.11168 -2.27564 2.54688 0.15955 -3.03774 0.04892 0.12751 -3.06901 2.52356 0.41724 -1.74037 -0.56071 -2.66702 1.45855 -2.95797 1.27368 -0.85770 1.26156 -0.78998 -2.92136 -0.84681 -2.89834 1.25346 0.79053 -3.01817 -0.44889 2.89140 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-0.00005 0.00010 -0.00007 -0.00009 -0.00026 -0.00027 0.00004 0.00006 -0.00012 -0.00010 2.62255 2.57953 2.04033 2.64959 2.83064 2.62252 2.70763 2.56112 2.70156 1.91814 2.26883 2.94947 2.45923 2.78384 2.82157 1.91503 2.05637 2.06752 2.89398 2.06737 2.06079 2.77405 3.02318 3.02996 2.43110 2.77755 1.94373 2.05987 2.86787 2.06489 2.06302 2.06607 2.87940 2.79174 2.78693 2.54934 2.04856 2.77741 2.05026 2.75497 3.54388 2.54393 3.53554 2.04779 1.89638 2.27909 2.10768 1.84278 2.35647 2.07956 1.90289 2.17642 2.20271 1.86351 2.13220 2.28009 1.91895 2.18448 2.17969 2.26439 1.95706 2.05979 2.02087 2.06825 2.19356 2.15585 2.08451 2.03784 1.86218 1.84362 1.98340 1.89522 1.94327 1.93104 1.89785 1.90930 1.96498 1.93151 1.88676 1.87362 1.99846 2.20872 2.12090 1.99574 1.94189 2.18932 1.94634 2.14726 2.20823 1.99453 2.07917 1.86898 1.91601 1.89112 1.93862 1.87639 1.96924 1.89144 1.92598 1.98047 1.87746 1.89033 1.89517 1.97130 2.10182 1.98328 2.11698 2.03743 2.10487 2.05697 2.11289 2.11428 1.92144 2.07269 2.10106 1.99125 2.13156 2.11218 2.03838 2.11398 2.02961 2.13849 2.09269 2.07786 2.11253 0.00881 -3.02690 -3.14083 0.10665 0.00483 3.13443 -3.12965 -0.00005 -0.01905 -3.11128 3.03689 -0.05534 -2.76811 1.40380 -0.67777 0.49031 -1.62096 2.58065 0.02213 -3.00199 3.11342 0.08931 -0.13451 3.03940 3.06493 -0.04435 -0.01660 3.13694 2.99386 -0.13578 3.08692 0.01466 0.09376 -2.97850 -0.17136 2.99467 3.03061 -0.08654 -0.18193 3.07031 2.92471 -0.10624 -0.09970 -2.79462 2.31466 3.07771 0.38279 -0.79112 2.79913 -1.46933 0.65072 -0.45037 1.56435 -2.59878 -0.74460 1.35297 -2.88295 -2.84792 -0.75034 1.29692 1.32594 -2.85968 -0.81242 0.21250 -2.95621 2.96334 -0.20538 -2.27540 0.83907 2.43500 0.01081 -0.26051 -2.68470 0.11163 -2.27569 2.54680 0.15948 -3.03787 0.04892 0.12747 -3.06892 2.52356 0.41724 -1.74037 -0.56084 -2.66717 1.45842 -2.95789 1.27375 -0.85762 1.26163 -0.78993 -2.92130 -0.84674 -2.89829 1.25352 0.79043 -3.01837 -0.44904 2.89133 -0.91747 1.65185 -1.35796 1.11642 -2.59744 -1.39220 1.88729 2.47132 -0.53238 -0.12559 -3.12929 -2.55161 0.05728 0.00101 2.60989 0.13967 -3.05316 3.13891 -0.05392 1.39876 -1.79221 0.11655 -3.07442 -2.52447 0.56774 -0.01902 3.10763 -3.11143 0.01522 -0.11087 3.04597 3.08323 -0.04311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.001474 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.378168e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 27 28 28 29 29 30 30 32 32 33 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 36 13 14 15 16 17 19 27 29 20 21 26 22 23 38 24 25 27 28 29 30 31 32 37 33 34 33 39 35 1.3878 1.365 1.0797 1.4021 1.4979 1.3878 1.4328 1.3553 1.4296 1.015 1.2006 1.5608 1.3014 1.4732 1.4931 1.0133 1.0882 1.0941 1.5314 1.094 1.0905 1.468 1.5999 1.6034 1.2865 1.4698 1.0286 1.09 1.5176 1.0927 1.0917 1.0933 1.5237 1.4773 1.4748 1.3491 1.0841 1.4697 1.0849 1.4579 1.8754 1.3462 1.8709 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 18 18 23 23 28 27 27 30 18 18 27 27 32 28 28 33 29 29 33 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 28 28 28 29 29 29 29 29 30 30 30 32 32 32 33 33 33 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 36 36 13 14 15 14 15 15 12 16 17 16 17 17 19 27 29 27 29 18 20 20 21 26 26 22 23 38 23 38 38 24 25 27 25 27 27 23 28 28 29 29 30 31 31 32 37 32 37 37 33 34 34 33 39 39 32 35 35 108.6545 130.5823 120.7617 105.5843 135.0134 119.1519 109.0259 124.6993 126.2074 106.7727 122.1661 130.6381 109.9473 125.162 124.8869 129.7419 112.1317 118.0176 115.7835 118.5003 125.6871 123.5247 119.4338 116.7565 106.6944 105.6325 113.64 108.5887 111.3392 110.6422 108.7385 109.3948 112.5852 110.6669 108.104 107.3501 114.5009 126.5554 121.5284 114.3432 111.2573 125.4418 111.5126 123.0302 126.5231 114.2765 119.1279 107.0848 109.7773 108.3546 111.0749 107.5088 112.8297 108.3704 110.3499 113.4728 107.5708 108.3088 108.5862 112.9464 120.4284 113.6351 121.2931 116.7344 120.602 117.8545 121.0586 121.1473 110.0863 118.7558 120.3813 114.088 122.1283 121.0216 116.7885 121.1239 116.2872 122.525 119.9022 119.0522 121.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 3 11 11 11 10 10 10 36 36 36 11 11 11 13 13 13 14 14 14 10 10 27 27 29 29 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 38 38 38 21 21 21 24 24 24 25 25 25 18 18 23 23 29 29 23 23 28 28 27 27 31 31 18 18 27 27 37 37 28 28 34 34 29 29 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 27 27 27 27 29 29 29 29 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 36 12 36 19 27 29 19 27 29 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 28 23 28 32 37 32 37 21 26 21 26 22 23 38 22 23 38 24 25 27 24 25 27 24 25 27 18 28 29 18 28 29 18 28 29 30 31 30 31 30 31 32 37 32 37 33 34 33 34 33 39 33 39 33 39 32 35 32 35 30 35 30 0.5085 -173.4267 -179.954 6.1108 0.2785 179.5901 -179.3128 -0.0012 -1.0994 -178.27 173.9945 -3.1762 -158.5989 80.4346 -38.8304 28.093 -92.8736 147.8615 1.2766 -171.9935 178.3936 5.1235 -7.6974 174.1526 175.6181 -2.5319 -0.9577 179.7283 171.5305 -7.7834 176.8902 0.8214 5.3933 -170.6755 -9.8007 171.5941 173.6227 -4.9824 -10.4309 175.9062 167.5672 -6.0956 -5.722 -160.1232 132.6114 176.3291 21.9279 -45.3375 160.3775 -84.1865 37.286 -25.8029 89.6331 -148.8944 -42.6599 77.5216 -165.179 -163.1686 -42.9871 74.3124 75.975 -163.8435 -46.544 12.1718 -169.376 169.7799 -11.768 -130.3812 48.071 139.5071 0.6059 -14.9283 -153.8295 6.3991 -130.3848 145.9255 9.1417 -174.0496 2.803 7.3058 -175.8416 144.5892 23.9064 -99.7157 -32.1263 -152.8091 83.5689 -169.479 72.9765 -49.1426 72.2821 -45.2625 -167.3816 -48.5184 -166.0629 71.818 45.294 -172.9285 -25.7197 165.6652 -52.5573 94.6515 -77.7997 63.9778 -148.8135 -79.7712 108.1334 141.5875 -30.5079 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.02009999999984 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AuxInfo=1/0/N:15,23,12,21,33,28,1,2,30,32,3,4,8,29,10,19,27,18,34,39,11,20,5,9/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,24.1/rA:39nC3C3C3C3NHHC3O1C3NCHHCHHCC3NCHCHHHCC3CC3HC3C3BrHHHHBr/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s18s23;s27;s18s27;s28;s28;s29;s30s32;s30;s33;s11;s29;s21;s32;/rC:-3.9692,-2.6287,1.382;-2.7166,-2.6147,.7847;-2.3845,-1.2604,.6378;-3.4306,-.4837,1.1154;-4.3758,-1.3399,1.574;-5.2595,-1.0613,1.9884;-4.5981,-3.4558,1.6756;-3.4623,.9358,.9488;-4.3115,1.7262,1.2581;-1.181,-.7772,.0285;-.2931,-1.6817,-.2664;-.3758,-3.0995,.1945;.266,-3.6805,-.4649;.057,-3.1086,1.1993;-1.8023,-3.656,.216;-2.131,-3.9151,-.7948;-1.7986,-4.5755,.8024;-1.0288,.6743,-.1727;-2.2181,1.4642,.1686;-2.3405,2.7104,-.1264;-1.4266,3.5064,-.9579;-2.0375,4.2153,-1.5169;-.6566,2.5929,-1.8938;.1408,3.1732,-2.362;-1.3099,2.2269,-2.6904;-3.1984,3.1482,.2348;-.0284,1.3952,-1.192;.8566,.5953,-2.0635;.317,1.4415,.241;2.0005,.0672,-1.5813;.6262,.5583,-3.1222;1.4998,.7041,.7073;2.3354,.107,-.163;3.2013,-.83,-2.7084;3.2528,-.3607,.1744;.5516,-1.4095,-.7555;.0789,2.3177,.8348;-.7748,4.0834,-.2974;1.8109,.7185,2.5522; Gaussian 16 GINC-EXP-4-11 APOTLURI1 Title Card Required ES64L-G16RevC.01 RM062X 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(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 0 0 0 434.02009999999984 AuxInfo=1/0/N:15,23,12,21,33,28,1,2,30,32,3,4,8,29,10,19,27,18,34,39,11,20,5,9/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,24.1/rA:39nC3C3C3C3NHHC3O1C3NCHHCHHCC3NCHCHHHCC3CC3HC3C3BrHHHHBr/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s18s23;s27;s18s27;s28;s28;s29;s30s32;s30;s33;s11;s29;s21;s32;/rC:-3.9692,-2.6287,1.382;-2.7166,-2.6147,.7847;-2.3845,-1.2604,.6378;-3.4306,-.4837,1.1154;-4.3758,-1.3399,1.574;-5.2595,-1.0613,1.9884;-4.5981,-3.4558,1.6756;-3.4623,.9358,.9488;-4.3115,1.7262,1.2581;-1.181,-.7772,.0285;-.2931,-1.6817,-.2664;-.3758,-3.0995,.1945;.266,-3.6805,-.4649;.057,-3.1086,1.1993;-1.8023,-3.656,.216;-2.131,-3.9151,-.7948;-1.7986,-4.5755,.8024;-1.0288,.6743,-.1727;-2.2181,1.4642,.1686;-2.3405,2.7104,-.1264;-1.4266,3.5064,-.9579;-2.0375,4.2153,-1.5169;-.6566,2.5929,-1.8938;.1408,3.1732,-2.362;-1.3099,2.2269,-2.6904;-3.1984,3.1482,.2348;-.0284,1.3952,-1.192;.8566,.5953,-2.0635;.317,1.4415,.241;2.0005,.0672,-1.5813;.6262,.5583,-3.1222;1.4998,.7041,.7073;2.3354,.107,-.163;3.2013,-.83,-2.7084;3.2528,-.3607,.1744;.5516,-1.4095,-.7555;.0789,2.3177,.8348;-.7748,4.0834,-.2974;1.8109,.7185,2.5522; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 2 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 R43 R44 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 27 28 28 29 29 30 30 32 32 33 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 36 13 14 15 16 17 19 27 29 20 21 26 22 23 38 24 25 27 28 29 30 31 32 37 33 34 33 39 35 1.3878 1.365 1.0797 1.4021 1.4979 1.3878 1.4328 1.3553 1.4296 1.015 1.2006 1.5608 1.3014 1.4732 1.4931 1.0133 1.0882 1.0941 1.5314 1.094 1.0905 1.468 1.5999 1.6034 1.2865 1.4698 1.0286 1.09 1.5176 1.0927 1.0917 1.0933 1.5237 1.4773 1.4748 1.3491 1.0841 1.4697 1.0849 1.4579 1.8754 1.3462 1.8709 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 18 18 23 23 28 27 27 30 18 18 27 27 32 28 28 33 29 29 33 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 28 28 28 29 29 29 29 29 30 30 30 32 32 32 33 33 33 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 36 36 13 14 15 14 15 15 12 16 17 16 17 17 19 27 29 27 29 18 20 20 21 26 26 22 23 38 23 38 38 24 25 27 25 27 27 23 28 28 29 29 30 31 31 32 37 32 37 37 33 34 34 33 39 39 32 35 35 108.6545 130.5823 120.7617 105.5843 135.0134 119.1519 109.0259 124.6993 126.2074 106.7727 122.1661 130.6381 109.9473 125.162 124.8869 129.7419 112.1317 118.0176 115.7835 118.5003 125.6871 123.5247 119.4338 116.7565 106.6944 105.6325 113.64 108.5887 111.3392 110.6422 108.7385 109.3948 112.5852 110.6669 108.104 107.3501 114.5009 126.5554 121.5284 114.3432 111.2573 125.4418 111.5126 123.0302 126.5231 114.2765 119.1279 107.0848 109.7773 108.3546 111.0749 107.5088 112.8297 108.3704 110.3499 113.4728 107.5708 108.3088 108.5862 112.9464 120.4284 113.6351 121.2931 116.7344 120.602 117.8545 121.0586 121.1473 110.0863 118.7558 120.3813 114.088 122.1283 121.0216 116.7885 121.1239 116.2872 122.525 119.9022 119.0522 121.0399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 3 11 11 11 10 10 10 36 36 36 11 11 11 13 13 13 14 14 14 10 10 27 27 29 29 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 38 38 38 21 21 21 24 24 24 25 25 25 18 18 23 23 29 29 23 23 28 28 27 27 31 31 18 18 27 27 37 37 28 28 34 34 29 29 39 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 27 27 27 27 29 29 29 29 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 33 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 36 12 36 19 27 29 19 27 29 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 28 23 28 32 37 32 37 21 26 21 26 22 23 38 22 23 38 24 25 27 24 25 27 24 25 27 18 28 29 18 28 29 18 28 29 30 31 30 31 30 31 32 37 32 37 33 34 33 34 33 39 33 39 33 39 32 35 32 35 30 35 30 35 0.5085 -173.4267 -179.954 6.1108 0.2785 179.5901 -179.3128 -0.0012 -1.0994 -178.27 173.9945 -3.1762 -158.5989 80.4346 -38.8304 28.093 -92.8736 147.8615 1.2766 -171.9935 178.3936 5.1235 -7.6974 174.1526 175.6181 -2.5319 -0.9577 179.7283 171.5305 -7.7834 176.8902 0.8214 5.3933 -170.6755 -9.8007 171.5941 173.6227 -4.9824 -10.4309 175.9062 167.5672 -6.0956 -5.722 -160.1232 132.6114 176.3291 21.9279 -45.3375 160.3775 -84.1865 37.286 -25.8029 89.6331 -148.8944 -42.6599 77.5216 -165.179 -163.1686 -42.9871 74.3124 75.975 -163.8435 -46.544 12.1718 -169.376 169.7799 -11.768 -130.3812 48.071 139.5071 0.6059 -14.9283 -153.8295 6.3991 -130.3848 145.9255 9.1417 -174.0496 2.803 7.3058 -175.8416 144.5892 23.9064 -99.7157 -32.1263 -152.8091 83.5689 -169.479 72.9765 -49.1426 72.2821 -45.2625 -167.3816 -48.5184 -166.0629 71.818 45.294 -172.9285 -25.7197 165.6652 -52.5573 94.6515 -77.7997 63.9778 -148.8135 -79.7712 108.1334 141.5875 -30.5079 -7.202 -179.2973 -146.187 3.2836 0.0653 149.5359 8.0029 -174.9439 179.8428 -3.1039 80.1463 -102.6914 6.6744 -176.1633 -144.6386 32.5237 -1.0856 178.0589 -178.2569 0.8877 -6.3546 174.5181 176.663 -2.4642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00314 0.00340 0.00418 0.00583 0.00647 0.00810 0.00887 0.00926 0.00976 0.01090 0.01123 0.01252 0.01529 0.01719 0.01731 0.01832 0.01902 0.01922 0.02105 0.02151 0.02432 0.02570 0.02840 0.02891 0.03119 0.03517 0.03844 0.03930 0.04014 0.04170 0.04334 0.04355 0.04778 0.04868 0.05124 0.05193 0.06075 0.07009 0.07273 0.07863 0.08022 0.08415 0.08779 0.09107 0.10456 0.10721 0.10946 0.11112 0.11274 0.11809 0.11877 0.12297 0.12597 0.12847 0.13992 0.14784 0.15554 0.15771 0.15942 0.17554 0.18505 0.19035 0.19247 0.19644 0.20667 0.20727 0.21406 0.21885 0.23411 0.23592 0.24777 0.24822 0.25659 0.26164 0.26449 0.27606 0.29208 0.29888 0.30287 0.31213 0.32057 0.32545 0.33394 0.33778 0.33884 0.34016 0.34211 0.34301 0.34707 0.34942 0.35205 0.35342 0.35535 0.36019 0.36469 0.36626 0.36729 0.37287 0.37922 0.40489 0.41167 0.41246 0.44900 0.46268 0.47119 0.53253 0.54024 0.54980 0.60291 0.64766 0.90941 Angle between quadratic step and forces= 66.95 degrees. 1 2 0.00024100 0.00000003 0.00000002 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 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.62254 2.57953 2.04031 2.64958 2.83061 2.62252 2.70769 2.56109 2.70151 1.91814 2.26884 2.94946 2.45925 2.78392 2.82154 1.91494 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0.00001 -0.00006 -0.00004 -0.00007 -0.00008 -0.00007 -0.00010 -0.00009 -0.00007 -0.00010 0.00009 -0.00006 0.00026 0.00011 0.00031 0.00017 0.00023 0.00024 -0.00000 0.00001 -0.00002 -0.00006 -0.00015 -0.00019 -0.00024 0.00007 -0.00011 0.00020 0.00000 -0.00002 -0.00001 -0.00032 -0.00034 -0.00034 0.00013 0.00011 0.00014 0.00012 0.00009 0.00012 0.00011 0.00009 0.00012 -0.00013 -0.00010 -0.00025 -0.00013 -0.00010 -0.00024 -0.00013 -0.00009 -0.00024 0.00003 -0.00011 0.00001 -0.00013 0.00017 0.00003 -0.00011 0.00004 -0.00029 -0.00014 0.00006 0.00006 0.00020 0.00020 -0.00000 0.00020 0.00019 0.00039 0.00006 0.00026 -0.00018 -0.00024 -0.00018 -0.00024 0.00004 0.00011 -0.00017 -0.00010 2.62253 2.57954 2.04031 2.64957 2.83065 2.62254 2.70764 2.56109 2.70156 1.91814 2.26883 2.94944 2.45925 2.78388 2.82155 1.91497 2.05638 2.06749 2.89394 2.06735 2.06077 2.77408 3.02304 3.03002 2.43109 2.77755 1.94377 2.05986 2.86787 2.06489 2.06302 2.06607 2.87943 2.79182 2.78691 2.54937 2.04856 2.77739 2.05026 2.75499 3.54395 2.54393 3.53556 2.04778 1.89642 2.27908 2.10766 1.84275 2.35650 2.07956 1.90291 2.17640 2.20270 1.86351 2.13222 2.28006 1.91893 2.18450 2.17969 2.26441 1.95705 2.05980 2.02088 2.06822 2.19358 2.15585 2.08452 2.03785 1.86218 1.84364 1.98338 1.89524 1.94326 1.93104 1.89786 1.90931 1.96501 1.93149 1.88673 1.87361 1.99847 2.20872 2.12089 1.99578 1.94183 2.18933 1.94635 2.14724 2.20822 1.99456 2.07916 1.86897 1.91603 1.89110 1.93862 1.87639 1.96924 1.89142 1.92599 1.98047 1.87747 1.89036 1.89516 1.97131 2.10192 1.98324 2.11692 2.03743 2.10488 2.05697 2.11289 2.11428 1.92147 2.07269 2.10106 1.99126 2.13152 2.11222 2.03837 2.11399 2.02959 2.13850 2.09272 2.07784 2.11253 0.00883 -3.02687 -3.14083 0.10666 0.00487 3.13440 -3.12959 -0.00006 -0.01912 -3.11129 3.03681 -0.05535 -2.76814 1.40378 -0.67781 0.49030 -1.62097 2.58063 0.02222 -3.00189 3.11345 0.08934 -0.13442 3.03948 3.06509 -0.04419 -0.01669 3.13693 2.99378 -0.13579 3.08710 0.01449 0.09394 -2.97867 -0.17122 2.99485 3.03045 -0.08666 -0.18205 3.07018 2.92459 -0.10637 -0.09987 -2.79493 2.31435 3.07753 0.38248 -0.79143 2.79919 -1.46924 0.65081 -0.45030 1.56445 -2.59868 -0.74461 1.35297 -2.88299 -2.84791 -0.75033 1.29689 1.32593 -2.85968 -0.81245 0.21253 -2.95622 2.96347 -0.20528 -2.27527 0.83916 2.43509 0.01082 -0.26055 -2.68482 0.11167 -2.27570 2.54674 0.15936 -3.03798 0.04899 0.12740 -3.06881 2.52356 0.41723 -1.74038 -0.56103 -2.66736 1.45821 -2.95783 1.27379 -0.85756 1.26168 -0.78989 -2.92124 -0.84670 -2.89826 1.25358 0.79040 -3.01827 -0.44914 2.89127 -0.91739 1.65174 -1.35799 1.11653 -2.59753 -1.39224 1.88718 2.47118 -0.53259 -0.12553 -3.12930 -2.55156 0.05735 0.00085 2.60976 0.13974 -3.05328 3.13905 -0.05397 1.39881 -1.79211 0.11668 -3.07424 -2.52436 0.56790 -0.01912 3.10747 -3.11135 0.01525 -0.11087 3.04602 3.08318 -0.04311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.001357 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.653906e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 27 28 28 29 29 30 30 32 32 33 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 36 13 14 15 16 17 19 27 29 20 21 26 22 23 38 24 25 27 28 29 30 31 32 37 33 34 33 39 35 1.3878 1.365 1.0797 1.4021 1.4979 1.3878 1.4328 1.3553 1.4296 1.015 1.2006 1.5608 1.3014 1.4732 1.4931 1.0133 1.0882 1.0941 1.5314 1.094 1.0905 1.468 1.5999 1.6034 1.2865 1.4698 1.0286 1.09 1.5176 1.0927 1.0917 1.0933 1.5237 1.4773 1.4748 1.3491 1.0841 1.4697 1.0849 1.4579 1.8754 1.3462 1.8709 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 18 18 23 23 28 27 27 30 18 18 27 27 32 28 28 33 29 29 33 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 28 28 28 29 29 29 29 29 30 30 30 32 32 32 33 33 33 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 36 36 13 14 15 14 15 15 12 16 17 16 17 17 19 27 29 27 29 18 20 20 21 26 26 22 23 38 23 38 38 24 25 27 25 27 27 23 28 28 29 29 30 31 31 32 37 32 37 37 33 34 34 33 39 39 32 35 35 108.6545 130.5823 120.7617 105.5843 135.0134 119.1519 109.0259 124.6993 126.2074 106.7727 122.1661 130.6381 109.9473 125.162 124.8869 129.7419 112.1317 118.0176 115.7835 118.5003 125.6871 123.5247 119.4338 116.7565 106.6944 105.6325 113.64 108.5887 111.3392 110.6422 108.7385 109.3948 112.5852 110.6669 108.104 107.3501 114.5009 126.5554 121.5284 114.3432 111.2573 125.4418 111.5126 123.0302 126.5231 114.2765 119.1279 107.0848 109.7773 108.3546 111.0749 107.5088 112.8297 108.3704 110.3499 113.4728 107.5708 108.3088 108.5862 112.9464 120.4284 113.6351 121.2931 116.7344 120.602 117.8545 121.0586 121.1473 110.0863 118.7558 120.3813 114.088 122.1283 121.0216 116.7885 121.1239 116.2872 122.525 119.9022 119.0522 121.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 3 11 11 11 10 10 10 36 36 36 11 11 11 13 13 13 14 14 14 10 10 27 27 29 29 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 38 38 38 21 21 21 24 24 24 25 25 25 18 18 23 23 29 29 23 23 28 28 27 27 31 31 18 18 27 27 37 37 28 28 34 34 29 29 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 27 27 27 27 29 29 29 29 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 36 12 36 19 27 29 19 27 29 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 28 23 28 32 37 32 37 21 26 21 26 22 23 38 22 23 38 24 25 27 24 25 27 24 25 27 18 28 29 18 28 29 18 28 29 30 31 30 31 30 31 32 37 32 37 33 34 33 34 33 39 33 39 33 39 32 35 32 35 30 35 30 0.5085 -173.4267 -179.954 6.1108 0.2785 179.5901 -179.3128 -0.0012 -1.0994 -178.27 173.9945 -3.1762 -158.5989 80.4346 -38.8304 28.093 -92.8736 147.8615 1.2766 -171.9935 178.3936 5.1235 -7.6974 174.1526 175.6181 -2.5319 -0.9577 179.7283 171.5305 -7.7834 176.8902 0.8214 5.3933 -170.6755 -9.8007 171.5941 173.6227 -4.9824 -10.4309 175.9062 167.5672 -6.0956 -5.722 -160.1232 132.6114 176.3291 21.9279 -45.3375 160.3775 -84.1865 37.286 -25.8029 89.6331 -148.8944 -42.6599 77.5216 -165.179 -163.1686 -42.9871 74.3124 75.975 -163.8435 -46.544 12.1718 -169.376 169.7799 -11.768 -130.3812 48.071 139.5071 0.6059 -14.9283 -153.8295 6.3991 -130.3848 145.9255 9.1417 -174.0496 2.803 7.3058 -175.8416 144.5892 23.9064 -99.7157 -32.1263 -152.8091 83.5689 -169.479 72.9765 -49.1426 72.2821 -45.2625 -167.3816 -48.5184 -166.0629 71.818 45.294 -172.9285 -25.7197 165.6652 -52.5573 94.6515 -77.7997 63.9778 -148.8135 -79.7712 108.1334 141.5875 -30.5079 -7.202 -179.2973 -146.187 3.2836 0.0653 149.5359 8.0029 -174.9439 179.8428 -3.1039 80.1463 -102.6914 6.6744 -176.1633 -144.6386 32.5237 -1.0856 178.0589 -178.2569 0.8877 -6.3546 174.5181 176.663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 39 39 39 1.00e+00 60 F 0.000000 1.387791 0.000000 2.222015 1.402096 0.000000 2.227629 2.271663 1.387779 0.000000 1.365028 2.236321 2.201866 1.355273 0.000000 2.118831 3.213785 3.182731 2.107294 1.015035 0.000000 1.079687 2.245261 3.285819 3.241921 2.129937 2.503719 0.000000 3.626353 3.631684 2.466178 1.429579 2.530638 2.880847 4.593915 0.000000 4.370108 4.648787 3.608084 2.383241 3.082991 3.033548 5.206639 1.200616 0.000000 3.610260 2.511222 1.432846 2.515593 3.593301 4.533888 4.643717 2.997603 4.192698 0.000000 4.138527 2.801493 2.317066 3.631628 4.491351 5.489469 5.044929 4.286281 5.485035 1.301378 0.000000 3.813707 2.462259 2.759269 4.125879 4.582521 5.587785 4.488708 5.136120 6.317343 2.463582 1.493096 0.000000 4.738557 3.404872 3.754663 5.136339 5.584063 6.588631 5.318984 6.099930 7.290712 3.281239 2.084943 1.088193 0.000000 4.058766 2.847504 3.113137 4.365865 4.787284 5.751444 4.692210 5.367092 6.516326 2.887702 2.075256 1.094066 1.772055 0.000000 2.666490 1.497897 2.501138 3.677523 3.719073 4.671849 3.160202 4.937375 6.029131 2.951112 2.531460 1.531406 2.177655 2.173359 0.000000 3.126025 2.128111 3.027177 4.136728 4.157183 5.067342 3.521431 5.323897 6.386960 3.380389 2.940237 2.173615 2.430943 3.068210 1.093994 0.000000 2.972742 2.165088 3.370414 4.416359 4.207882 5.072847 3.139016 5.758781 6.799506 3.925204 3.432543 2.138297 2.582539 2.398372 1.090512 1.759993 0.000000 4.687491 3.818686 2.497552 2.961220 4.279044 5.057842 5.763081 2.692269 3.732299 1.473187 2.469952 3.847408 4.552530 4.167870 4.415975 4.760687 5.394698 0.000000 4.614193 4.155186 2.769762 2.482129 3.807089 4.352064 5.669359 1.560789 2.374459 2.473659 3.713733 4.921638 5.748040 5.210480 5.137325 5.465598 6.087311 1.467991 0.000000 5.782230 5.415567 4.043966 3.596196 4.841362 5.217196 6.809229 2.358758 2.601983 3.678561 4.847948 6.141552 6.910298 6.431695 6.398334 6.662447 7.364807 2.422572 1.286482 0.000000 7.041298 6.493749 5.117296 4.922973 6.212513 6.651071 8.091096 3.793135 4.050037 4.402554 5.355356 6.787527 7.399952 7.114282 7.267731 7.456655 8.279715 2.965806 2.462942 1.469809 0.000000 7.679554 7.239295 5.894640 5.563279 6.773597 7.107149 8.694479 4.343358 4.366614 5.295916 6.275487 7.693940 8.291937 8.087280 8.063263 8.162952 9.094703 3.919630 3.231387 2.071205 1.090033 0.000000 6.997804 6.207819 4.923690 5.120126 6.428451 7.043563 8.053714 4.324148 4.903446 3.915084 4.588391 6.069897 6.499892 6.525631 6.694274 6.762837 7.743328 2.604243 2.822329 2.443965 1.517602 2.163556 0.000000 8.035625 7.180922 5.918830 6.182224 7.500646 8.125316 9.094067 5.380499 5.917946 4.802809 5.305643 6.793294 7.112449 7.221519 7.553785 7.606619 8.591600 3.522166 3.858602 3.371811 2.130546 2.558395 1.091704 0.000000 6.872646 6.123415 4.938942 5.131174 6.348810 6.950094 7.884611 4.420848 4.985128 4.053850 4.710306 6.129076 6.506387 6.742805 6.580147 6.480083 7.662262 2.971330 3.095237 2.805410 2.156957 2.420875 1.093320 1.762898 0.000000 5.939965 5.809099 4.501231 3.744329 4.829385 5.004381 6.902727 2.339698 2.075657 4.418253 5.658638 6.855863 7.689119 7.118664 6.946018 7.217332 7.869986 3.315673 1.949658 1.028603 2.165682 2.356845 3.361508 4.230161 3.601728 0.000000 6.192502 5.216594 3.993946 4.519894 5.833648 6.596536 7.255136 4.072591 4.945469 2.745437 3.224029 4.716511 5.135934 5.099993 5.535718 5.725195 6.539100 1.599872 2.578910 2.865538 2.543014 3.477785 1.523710 2.135090 2.139858 3.893279 0.000000 6.749380 5.584280 4.609278 5.445189 6.659936 7.521284 7.755386 5.276663 6.246715 3.226810 3.120338 4.502124 4.602918 5.000434 5.508185 5.556922 6.480770 2.671366 3.897570 4.295083 3.861307 4.666793 2.511798 2.691962 2.783626 5.314360 1.477334 0.000000 6.019957 5.094182 3.841325 4.302991 5.615638 6.357307 7.085140 3.878179 4.747520 2.685430 3.222431 4.593768 5.170608 4.657170 5.520579 5.979838 6.402680 1.603394 2.536261 2.967802 2.956600 4.040785 2.613638 3.131338 3.443368 3.907812 1.474788 2.513517 0.000000 7.189319 5.919579 5.090682 6.088760 7.252120 8.168513 8.158444 6.082650 7.117316 3.664236 3.169934 4.339152 4.277846 4.647015 5.617323 5.791951 6.455180 3.395492 4.776033 5.286596 4.895075 5.789345 3.679322 3.703368 4.105236 6.310259 2.455942 1.349060 2.836101 0.000000 7.180619 6.041949 5.148663 5.958185 7.118758 7.961307 8.150079 5.781949 6.703085 3.869899 3.744065 5.038174 5.015734 5.696016 5.899241 5.747135 6.901918 3.384040 4.442917 4.733662 4.193948 4.800629 2.700795 2.766049 2.592076 5.710006 2.203231 1.084052 3.490869 2.122294 0.000000 6.439887 5.366346 4.353325 5.087846 6.281004 7.102515 7.444832 4.973379 5.926128 3.137100 3.139218 4.271785 4.703271 4.106138 5.491440 6.064305 6.225888 2.677464 3.832835 4.412310 4.380597 5.457839 3.870881 4.167006 4.664528 5.316909 2.533897 2.846601 1.469734 2.427819 3.930572 0.000000 7.044036 5.816161 4.978749 5.935483 7.081683 7.979712 8.009142 5.961240 6.987295 3.630881 3.181061 4.214247 4.326480 4.169776 5.605763 6.043586 6.320354 3.411643 4.762990 5.351939 5.132266 6.150863 4.257654 4.364978 4.916256 6.326885 2.881989 2.457070 2.453101 1.457856 3.446967 1.346187 0.000000 8.448775 7.099835 6.525526 7.663102 8.718412 9.679786 9.324375 7.803612 8.871789 5.166991 4.347353 5.135433 4.666306 5.508958 6.447829 6.450802 7.166078 5.156132 6.550544 7.064869 6.579139 7.370139 5.221401 5.050858 5.449283 8.089718 4.204923 2.818627 4.709241 1.875365 2.954549 4.112864 2.847239 0.000000 7.665480 6.409883 5.727414 6.750493 7.817500 8.731628 8.571448 6.882867 7.921392 4.455730 3.809612 4.546260 4.511208 4.337627 6.034543 6.523720 6.608740 4.418547 5.767255 6.388094 6.175212 7.196348 5.318373 5.348450 5.976694 7.343958 3.964438 3.415277 3.445434 2.198621 4.314054 2.119173 1.083640 2.921229 0.000000 5.147111 3.808623 3.253307 4.496187 5.450758 6.435800 6.051167 4.951466 6.126773 2.004136 1.013345 2.149076 2.307204 2.636790 3.395812 3.670935 4.239509 2.679456 4.096790 5.072901 5.302900 6.238754 4.333045 4.873465 4.520230 5.984662 2.897152 2.413169 3.029229 2.227562 3.078764 2.739771 2.415114 3.342203 3.043266 0.000000 6.415114 5.669720 4.348582 4.499272 5.811092 6.422429 7.477576 3.803040 4.450270 3.437392 4.164917 5.473860 6.140233 5.438601 6.293458 6.810815 7.144352 2.223256 2.539400 2.632843 2.625510 3.689214 2.839351 3.309845 3.790005 3.433693 2.229481 3.459994 1.084948 3.820323 4.364907 2.153800 3.312761 5.675472 4.205172 4.079809 0.000000 7.620816 7.057315 5.658807 5.468776 6.773574 7.197627 8.680380 4.322394 4.525952 4.888381 5.785299 7.210784 7.835115 7.393032 7.824200 8.127886 8.788248 3.420860 3.026600 2.089447 1.092690 1.760344 2.187209 2.435045 3.075635 2.651684 2.929829 4.236421 2.908906 5.047836 4.729522 4.195588 5.050049 6.764833 6.016154 5.669349 2.264586 0.000000 6.781066 5.893390 5.018196 5.566294 6.593102 7.312778 7.698566 5.515932 6.338332 4.190139 4.258195 4.991751 5.553407 4.421922 6.135940 6.943418 6.641991 3.935805 4.740332 5.327039 5.529444 6.602666 5.419316 5.741406 6.284861 6.030491 4.226133 4.714907 2.845361 4.188754 5.798883 1.870930 2.832130 5.657219 2.982818 4.129772 2.916648 5.111636 0.000000 0.2163562 0.1228726 0.1162420 2 -6082.02120098 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 2.25D+02 8.58D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 2.69D+01 6.91D-01. 117 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 6.69D-01 1.79D-01. 117 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 1.08D-02 1.26D-02. 117 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 1.37D-04 1.14D-03. 117 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 7.98D-07 6.53D-05. 115 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 3.55D-09 4.57D-06. 33 vectors produced by pass 7 Test12= 6.11D-14 1.00D-09 XBig12= 1.40D-11 2.02D-07. 3 vectors produced by pass 8 Test12= 6.11D-14 1.00D-09 XBig12= 5.24D-14 1.32D-08. 1 vectors produced by pass 9 Test12= 6.11D-14 1.00D-09 XBig12= 2.29D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 854 with 120 vectors. Isotropic polarizability for W= 0.000000 261.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.97042 1.98309 1.99357 2.00515 2.01306 2.03019 2.04888 2.06450 2.07259 2.08685 2.09540 2.12417 2.12976 2.13989 2.16748 2.17697 2.19101 2.19628 2.20307 2.20888 2.21635 2.24142 2.24717 2.26169 2.27449 2.27870 2.29145 2.30406 2.31334 2.32632 2.33790 2.34810 2.36836 2.38424 2.40148 2.41484 2.42627 2.44337 2.45012 2.47090 2.47599 2.47896 2.48396 2.51070 2.51996 2.52741 2.54142 2.54495 2.55388 2.56230 2.57628 2.59496 2.60011 2.60906 2.61452 2.62932 2.63238 2.63969 2.64861 2.66178 2.66604 2.67667 2.70282 2.70780 2.71927 2.72258 2.72585 2.74498 2.75717 2.76613 2.77635 2.78727 2.79574 2.80429 2.80548 2.81971 2.84570 2.86162 2.86642 2.88875 2.91100 2.91925 2.94768 2.96167 2.98578 2.99558 3.00977 3.02940 3.06836 3.07723 3.10454 3.12300 3.13147 3.14913 3.17276 3.21191 3.21653 3.26848 3.28717 3.30161 3.34571 3.37049 3.38779 3.42471 3.43039 3.48102 3.52838 3.53085 3.54210 3.54965 3.55545 3.57109 3.59705 3.62993 3.65150 3.71366 3.75922 3.78247 3.80323 3.81009 3.85870 3.90550 3.92515 3.96089 4.00415 4.07849 4.08278 4.09265 4.12636 4.12965 4.13402 4.15303 4.19469 4.22171 4.26793 4.31987 4.33294 4.45201 4.48799 4.50508 4.54652 4.57829 4.63483 4.70818 4.79520 4.87893 4.92634 4.94523 5.14394 5.62649 6.72280 6.74845 7.46489 7.47577 7.55632 7.57009 7.64051 7.64798 23.43327 23.46962 23.60267 23.61592 23.64982 23.67117 23.67777 23.69106 23.71477 23.73867 23.76871 23.78769 23.81456 23.84225 23.90827 23.96254 23.98952 24.00836 35.43328 35.48258 35.49591 48.23179 48.25383 49.90252 290.60900 290.62083 290.70519 290.72161 290.82379 290.827951020 .811471020 .84117 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 C C C C N H H C O C N C H H C H H C C N C H C H H H C C C C H C C Br H H H H Br -0.093566 0.928634 1.464416 -0.536966 -0.080505 0.401417 0.211590 -0.973267 -0.168212 -0.123762 0.047100 -0.237887 0.243282 0.266330 -0.739045 0.269420 0.257463 -0.038248 0.661971 -0.192176 -0.356989 0.265141 -0.007325 0.271055 0.263694 0.404285 -0.398949 -0.257028 -2.043616 0.668161 0.228508 1.090666 -1.081241 0.114353 0.251908 0.365117 0.239006 0.274414 0.140849 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 32 33 34 39 C C C C N C O C N C C C C N C C C C C C C C Br Br 0.118024 0.928634 1.464416 -0.536966 0.320912 -0.973267 -0.168212 -0.123762 0.412217 0.271725 -0.212162 -0.038248 0.661971 0.212109 0.182566 0.527425 -0.398949 -0.028520 -1.804609 0.668161 1.090666 -0.829333 0.114353 0.140849 2.00000 289.387 -16.628 276.845 -44.689 -4.460 219.606 363.007 -41.325 367.477 -47.893 6.131 300.304 -1.6437 0.0028 0.0041 0.0072 5.3701 9.0359 28.2372 42.3657 52.2589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2045 42.3619 52.2473 74.0934 112.5207 123.2731 137.6028 153.6543 176.6810 197.9430 199.2059 225.1388 226.4990 281.7731 298.8897 308.2482 327.8143 334.0730 339.1647 376.3560 400.1390 405.6661 422.9357 487.3447 496.6467 510.0923 546.7277 565.9462 579.9520 585.6187 610.5261 614.3962 641.5497 656.7555 696.2073 706.7820 720.6489 741.3000 747.3013 776.2789 783.0433 799.8910 802.0686 858.9279 878.2048 890.1192 898.5956 912.1418 922.7260 924.8831 942.8627 946.0430 966.4503 1003.7119 1033.3729 1051.6971 1065.4086 1069.7191 1084.7169 1091.6322 1119.0930 1130.4627 1139.1395 1164.8448 1208.4851 1223.6571 1233.1678 1251.3972 1264.8998 1291.2801 1303.0364 1311.3501 1323.1113 1350.3414 1370.1521 1377.6387 1389.1379 1394.2866 1406.0036 1413.1858 1438.7305 1463.5692 1472.0919 1482.1643 1485.2813 1491.3024 1500.8919 1506.5025 1544.4778 1594.1824 1608.0171 1642.3093 1676.4023 1703.0786 1739.1262 1859.2005 3075.9622 3084.7417 3085.0409 3096.4802 3138.9887 3143.2329 3154.4296 3170.6375 3191.3153 3216.4055 3225.0724 3280.5316 3401.1527 3586.9990 3606.3402 11.3048 6.7014 9.0032 7.0467 8.3514 5.8414 8.5492 3.3930 3.8252 4.0252 6.3560 3.8837 3.4099 3.3231 5.9907 2.5415 3.8893 6.6360 5.9260 7.4672 5.6814 5.8712 5.0690 5.1742 4.8519 4.9930 6.2271 4.1463 4.2950 4.6083 3.6058 3.5492 2.7146 4.2179 4.7522 1.5047 1.4798 3.1970 5.7780 6.2104 5.0476 4.3215 3.7492 4.1227 1.7231 1.6387 2.3016 2.4404 1.3834 1.3262 2.8973 2.7679 4.1366 2.3709 1.9759 2.4682 2.1345 2.1562 2.6725 2.3449 2.0471 2.5890 2.3139 3.0561 2.5454 2.0695 1.4757 1.1899 1.4522 1.5000 1.3106 1.4549 1.7327 2.5912 1.4146 1.7635 1.4644 1.7664 1.7040 1.9335 2.7803 3.0533 1.7574 1.1345 1.1295 1.5080 1.2865 1.2610 5.7758 6.4942 6.4925 5.5542 7.1212 6.2292 6.7292 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