Gaussian 09 GINC-G21 WENTAO from FREQ to TS AM64L-G09RevD.01 20-Mar-2020 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 UB3LYP Gen FOpt # opt=(calcfc,tight,gdiis) freq=noraman ub3lyp/gen guess=(mix,always) em=gd3 int=ultrafine pseudo=read scf=xqc 689.9117 0 1 AuxInfo=1/0/N:53,49,43,42,38,4,40,37,39,1,2,46,6,48,3;25,19,9,14;29,20,10,13;33,17,11,15;21,18,12,16;7;8/E:;4*(3,4);;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1;4*2.3,3-1,4-1;;/rA:56CC3OCHO1RhRhOOOOOOOOC3C3C3C3CHHHCHHHCHHHCHHHC3C3C3C3HC3C3HHBrHOCHHHCHHH/rB:s1;s2;s1s3;s1;s2;;s7;s8;s8;s8;s8;s7;s7;s7;s7;s11s15;s12s16;s9s14;s10s13;s18;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s17;s33;s33;s33;s1;s37;s37;s38;s38;s39;s40s42;s42;s43;s39;s4;s40;s48;s49;s49;s49;s4;s53;s53;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /opt/g09/g09 Output=davies_Me_cis_BrT_OmeI_lac_tight_gd3_gdiis.log nprocshared=8 mem=32GB # opt=(calcfc,tight,gdiis) freq=noraman ub3lyp/gen guess=(mix,always) 1/7=10,10=4,14=-1,18=20,19=11,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,75=-5,116=2,124=31,140=1/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/7=10,10=4,14=-1,18=20,19=11,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7,116=2,124=31/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/7=10,14=-1,18=20,19=11,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 from FREQ to TS Add virtual bond connecting atoms Rh7 and O3 Dist= 4.39D+00. Add virtual bond connecting atoms O14 and H47 Dist= 4.62D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 2 2 3 3 4 4 7 7 7 7 7 8 8 8 8 9 10 11 12 13 14 14 15 16 17 18 19 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 39 40 40 42 42 43 48 49 49 49 53 53 53 2 4 5 37 3 6 4 7 47 53 8 13 14 15 16 9 10 11 12 19 20 17 18 20 19 47 17 18 33 21 25 29 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 46 43 48 43 44 45 49 50 51 52 54 55 56 1.5289 1.556 1.096 1.5055 1.3829 1.1932 1.4972 2.3225 1.0891 1.5071 2.4058 2.06 2.0728 2.0618 2.0732 2.0725 2.0622 2.0615 2.0708 1.2686 1.2724 1.2723 1.2689 1.2732 1.2767 2.4446 1.2734 1.2759 1.5118 1.5123 1.512 1.5114 1.0908 1.0948 1.0949 1.0963 1.0928 1.0914 1.0963 1.0918 1.0921 1.0963 1.0924 1.0916 1.4024 1.3989 1.3996 1.0821 1.3962 1.9198 1.4026 1.3589 1.3882 1.0844 1.0849 1.4231 1.098 1.0912 1.0978 1.0934 1.0945 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 2 2 2 4 4 5 1 1 3 2 2 4 1 1 1 3 3 47 3 3 3 3 8 8 8 8 13 13 14 15 7 7 7 7 9 9 10 11 8 8 8 8 7 7 7 19 7 7 11 11 15 12 12 16 9 9 14 10 10 13 18 18 18 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 17 17 17 34 34 35 1 1 38 37 37 40 37 37 42 38 38 43 39 39 43 40 40 42 4 40 48 48 48 50 50 51 4 4 4 54 54 55 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 10 11 12 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 43 43 43 47 48 49 49 49 49 49 49 53 53 53 53 53 53 4 5 37 5 37 37 3 6 6 4 7 7 3 47 53 47 53 53 13 14 15 16 13 14 15 16 14 15 16 16 9 10 11 12 10 12 11 12 19 20 17 18 20 19 47 47 17 18 15 33 33 16 21 21 14 25 25 13 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 42 46 46 43 48 48 43 44 44 42 45 45 14 49 50 51 52 51 52 52 54 55 56 55 56 56 84.8632 109.7977 118.7541 110.75 119.7029 110.568 93.9974 138.4375 127.554 92.4737 132.4098 116.6255 88.5484 113.8612 119.8927 107.8618 110.2257 113.0781 95.6257 86.9306 96.5073 87.8908 88.0991 88.4095 88.1285 88.3202 89.9304 90.2084 89.3224 90.3224 87.8166 88.1479 88.1358 87.9091 89.9917 89.7954 89.8882 90.0463 119.2279 118.6677 118.7243 119.1375 118.808 118.3938 86.7111 142.5903 118.6917 118.4251 126.3171 117.095 116.5725 126.2054 117.61 116.1845 126.1474 117.3413 116.4956 126.2685 117.0037 116.7105 110.7258 109.3392 109.2344 110.0303 109.9391 107.5073 108.6716 110.2103 110.4542 107.9623 108.7394 110.7301 108.5511 110.3403 110.2492 108.3692 108.2808 110.9721 108.6923 110.0873 110.3997 108.0721 108.6747 110.8448 120.8252 120.7272 118.4449 120.7586 118.518 120.7094 121.2021 120.3467 118.4511 119.7367 124.3956 115.8677 119.8806 119.8228 120.2966 119.9755 118.8684 121.1556 125.6077 118.3971 111.4667 105.7755 111.5126 109.3865 109.1976 109.426 108.6866 109.499 111.0773 109.3849 109.4579 108.7155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 3 13 14 9 10 3 13 14 9 10 7 7 7 8 8 7 7 7 8 8 8 16 15 11 12 8 16 15 11 12 13 3 3 7 7 13 3 3 7 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.7248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.5164 183.4379 175.9525 176.057 175.3198 180.9386 180.4819 180.0107 180.0628 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 4 4 5 5 37 37 2 2 2 5 5 5 37 37 37 2 2 4 4 5 5 1 1 6 6 2 2 2 7 7 7 2 2 2 2 4 4 4 4 2 2 2 2 4 4 4 4 1 3 53 1 1 1 3 3 3 47 47 47 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 8 14 15 19 20 20 3 3 8 8 13 13 16 16 19 47 3 8 13 16 3 8 14 15 7 10 12 7 9 11 7 10 12 7 9 11 8 8 8 8 8 8 8 8 7 7 7 7 47 47 7 19 7 7 7 7 11 11 11 15 15 15 12 12 12 16 16 16 9 9 9 14 14 14 10 10 10 13 13 13 1 1 39 39 1 1 38 38 37 37 41 41 37 37 46 46 38 38 48 48 38 43 39 39 44 44 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 10 13 7 7 7 7 7 7 7 7 14 14 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 14 14 15 15 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 40 40 42 42 42 42 48 48 48 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 37 37 37 37 37 37 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 47 47 47 53 53 53 53 53 53 53 53 53 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 11 12 16 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 19 19 20 20 17 17 18 18 20 20 19 19 19 19 47 47 17 17 18 18 33 33 33 33 33 33 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 43 43 43 43 48 48 43 43 43 43 49 49 49 3 6 3 6 3 6 3 47 53 3 47 53 3 47 53 38 39 38 39 38 39 4 7 4 7 1 47 53 1 47 53 13 14 15 16 13 14 15 16 9 10 11 12 9 10 11 12 14 14 14 54 55 56 54 55 56 54 55 56 9 10 11 12 9 10 11 12 9 10 11 12 9 10 11 12 20 20 20 20 17 18 18 19 47 19 47 19 47 19 47 17 17 17 17 17 17 18 18 18 18 19 19 19 20 20 20 17 17 17 18 18 18 14 25 13 29 15 33 16 21 10 29 9 25 9 25 4 4 11 33 12 21 34 35 36 34 35 36 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 40 41 40 41 42 46 42 46 43 48 43 48 43 44 43 44 42 45 42 45 49 49 40 45 40 45 50 51 52 -2.6118 176.1509 107.6131 -73.6242 -123.8199 54.9427 2.4073 111.3297 -110.195 -106.837 2.0854 140.5608 122.7235 -128.3542 10.1212 -4.9787 174.4191 -106.2491 73.1486 123.2309 -57.3713 2.7062 -127.6102 -176.2584 53.4253 -2.6533 -117.2973 118.8107 138.3147 23.6707 -100.2213 -10.0128 79.6145 -100.8674 169.0486 -131.5678 -41.9405 137.5776 47.4936 76.8377 -13.1545 -103.0426 166.9398 -42.1073 -132.0995 138.0124 47.9948 -90.8461 5.6676 127.8171 163.4511 -77.112 42.9722 63.0429 -177.5201 -57.4359 -57.7741 61.6629 -178.2529 89.7975 -0.2649 -90.2133 179.6723 -0.1857 -90.248 179.8036 89.6892 -179.9318 90.0059 0.0575 -90.0569 -89.5542 -179.6165 90.4351 0.3207 176.1061 0.7862 89.1972 -87.3343 -0.4611 -0.6803 0.5439 176.826 25.9744 0.5638 -150.2878 -87.5365 121.612 88.902 -61.9495 0.7581 -150.0625 -176.0167 0.2058 88.2971 -88.1029 -175.6125 -0.2306 -88.6592 87.8876 -0.1279 88.019 -88.0433 -0.1605 -87.9762 87.978 -0.3419 -88.4925 87.5646 -0.5322 87.2904 -88.6651 0.6545 -177.8473 0.8861 -177.5402 0.641 -177.8742 0.527 -179.567 -1.2073 177.2231 -0.8732 177.6398 125.9553 -55.5317 -32.952 -168.098 -0.5714 177.9507 -0.1371 179.9556 95.5278 -146.2803 -23.5806 -83.1346 35.0573 157.757 1.5458 122.9395 -119.6656 -178.5387 -57.145 60.2499 97.1081 -144.7743 -22.0991 -81.5401 36.5775 159.2527 87.3543 -154.0305 -31.1002 -91.2253 27.3898 150.3201 179.0649 -2.2832 -0.3464 178.3056 -178.9817 1.004 0.4302 -179.5842 -0.003 179.9746 -178.6254 1.3522 -0.1606 179.8556 179.8535 -0.1303 0.2803 -179.9954 -179.6992 0.0252 -0.0854 179.8929 -0.1999 -179.9179 179.7838 0.0659 61.2189 -179.9823 -61.1112 calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 336 336 Berny optimization. local minimum Step number 39 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00006 0.00009 0.00029 0.00077 0.00119 0.00262 0.00308 0.00442 0.00544 0.00576 0.00655 0.00716 0.00736 0.00784 0.00809 0.00832 0.00994 0.01224 0.01443 0.01517 0.01602 0.01727 0.01838 0.02006 0.02095 0.02155 0.02177 0.02395 0.02473 0.02632 0.02833 0.02952 0.03077 0.03143 0.03212 0.03271 0.03417 0.03430 0.03690 0.03844 0.03869 0.03957 0.04450 0.04655 0.04768 0.05264 0.05410 0.05485 0.05538 0.05612 0.05662 0.05717 0.05738 0.05827 0.05908 0.05921 0.05926 0.06061 0.06259 0.06904 0.07809 0.08267 0.09097 0.09116 0.09378 0.09901 0.09994 0.10674 0.11180 0.11550 0.12231 0.12304 0.12581 0.12763 0.12810 0.12823 0.12839 0.12853 0.12988 0.13211 0.13550 0.13583 0.13884 0.13909 0.13916 0.13946 0.14226 0.14298 0.14332 0.14353 0.14366 0.14922 0.15899 0.17419 0.17865 0.18311 0.18962 0.19012 0.19074 0.19591 0.20216 0.21012 0.21070 0.21151 0.21277 0.21460 0.21581 0.21725 0.22086 0.22689 0.23236 0.24440 0.25854 0.29729 0.29788 0.30240 0.30356 0.30730 0.31134 0.31700 0.32075 0.32402 0.33082 0.33426 0.33958 0.34017 0.34020 0.34034 0.34124 0.34286 0.34560 0.34666 0.34921 0.34947 0.35003 0.35031 0.35198 0.35353 0.35361 0.35387 0.35511 0.36253 0.36690 0.37047 0.37960 0.38064 0.41792 0.44031 0.46560 0.49582 0.50358 0.50658 0.50928 0.51097 0.53903 0.56240 0.57079 0.60286 0.60625 0.62390 0.94865 1 2 0.00023107 0.00000015 0.00000015 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 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.87830 2.93370 2.07101 2.83724 2.63151 2.25449 2.83974 4.50870 2.05367 2.84952 4.54307 3.88932 3.91704 3.89273 3.91629 3.92294 3.89619 3.89228 3.91164 2.39540 2.40523 2.40538 2.39896 2.40589 2.41382 4.73416 2.40609 2.41100 2.85621 2.85687 2.85631 2.85536 2.06227 2.06532 2.07151 2.07187 2.06569 2.06263 2.07175 2.06293 2.06414 2.07188 2.06373 2.06324 2.64973 2.64301 2.64473 2.04514 2.63808 3.63117 2.65097 2.56858 2.62383 2.04917 2.05020 2.68898 2.07495 2.06210 2.07449 2.06752 2.06912 2.06866 1.48030 1.87852 2.10299 1.89432 2.10925 1.94492 1.64070 2.42130 2.22098 1.59596 2.00425 1.91988 1.54660 1.99864 2.06879 1.89726 1.92696 1.97226 1.67146 1.47003 1.73147 1.53062 1.53846 1.54142 1.53990 1.54068 1.56906 1.57389 1.55967 1.57681 1.53385 1.53828 1.53721 1.53566 1.57252 1.56405 1.56987 1.57198 2.08024 2.07087 2.07305 2.07806 2.07383 2.07103 1.38113 2.35361 2.06993 2.06800 2.20430 2.04160 2.03698 2.20181 2.04813 2.03300 2.19788 2.05517 2.02991 2.20304 2.04229 2.03758 1.92898 1.92104 1.89728 1.93262 1.90038 1.88248 1.89706 1.92217 1.92777 1.88608 1.89545 1.93424 1.89489 1.92548 1.92308 1.89398 1.88804 1.93724 1.89640 1.92358 1.92510 1.88942 1.89292 1.93537 2.11044 2.10474 2.06798 2.10638 2.06598 2.11059 2.11641 2.09752 2.06926 2.09031 2.17121 2.02167 2.09068 2.09259 2.09992 2.09458 2.07429 2.11430 1.92744 2.06576 1.94569 1.84631 1.94632 1.90904 1.90539 1.90998 1.91462 1.90596 1.94280 1.90078 1.90421 1.89493 3.20993 3.20209 3.20149 3.07106 3.07394 3.01080 3.16070 3.14914 3.14468 3.14412 -0.14137 2.97767 1.74053 -1.42361 -2.28751 0.83153 0.13066 2.05000 -1.83409 -1.73473 0.18461 2.58371 2.27104 -2.09281 0.30629 -0.08669 3.04861 -1.88914 1.24617 2.13867 -1.00921 0.14552 -1.82445 -2.97738 1.33583 -0.14245 -2.15772 1.95286 1.90215 -0.11312 -2.28573 -0.57075 0.98807 -2.16106 2.55174 -2.34083 -0.78200 2.35204 0.78166 0.97258 -0.59986 -2.16975 2.54363 -0.75700 -2.32943 2.38386 0.81406 -0.86800 0.82945 2.97503 2.86467 -1.33660 0.75539 1.12012 -3.08115 -0.98916 -1.00887 1.07305 -3.11815 1.58802 0.01430 -1.55667 -3.12982 0.01801 -1.55571 -3.12667 1.58336 -3.12028 1.58919 0.01822 -1.55493 -1.54253 -3.11625 1.59597 0.02282 3.00018 -0.01062 1.53084 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00140 -0.00129 -0.00128 -0.00139 -0.00128 -0.00127 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 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 2.87830 2.93370 2.07101 2.83724 2.63151 2.25449 2.83974 4.50869 2.05367 2.84952 4.54307 3.88932 3.91704 3.89273 3.91629 3.92294 3.89619 3.89228 3.91164 2.39540 2.40523 2.40538 2.39896 2.40589 2.41382 4.73416 2.40608 2.41100 2.85621 2.85687 2.85631 2.85536 2.06227 2.06532 2.07151 2.07187 2.06569 2.06263 2.07175 2.06293 2.06414 2.07188 2.06372 2.06325 2.64973 2.64301 2.64473 2.04514 2.63808 3.63117 2.65097 2.56858 2.62383 2.04917 2.05020 2.68898 2.07495 2.06210 2.07449 2.06752 2.06912 2.06866 1.48030 1.87852 2.10299 1.89432 2.10925 1.94492 1.64070 2.42130 2.22098 1.59596 2.00425 1.91988 1.54660 1.99864 2.06879 1.89726 1.92696 1.97226 1.67146 1.47003 1.73146 1.53062 1.53846 1.54142 1.53990 1.54068 1.56906 1.57389 1.55967 1.57681 1.53385 1.53828 1.53721 1.53566 1.57252 1.56405 1.56987 1.57198 2.08024 2.07087 2.07306 2.07806 2.07383 2.07103 1.38112 2.35361 2.06992 2.06800 2.20430 2.04156 2.03701 2.20181 2.04813 2.03300 2.19788 2.05517 2.02991 2.20304 2.04229 2.03758 1.92898 1.92104 1.89728 1.93262 1.90038 1.88248 1.89706 1.92217 1.92777 1.88608 1.89545 1.93424 1.89489 1.92548 1.92308 1.89398 1.88804 1.93724 1.89640 1.92363 1.92506 1.88949 1.89284 1.93538 2.11044 2.10474 2.06798 2.10638 2.06598 2.11059 2.11641 2.09752 2.06926 2.09031 2.17121 2.02167 2.09068 2.09259 2.09992 2.09458 2.07429 2.11430 1.92744 2.06576 1.94569 1.84631 1.94632 1.90904 1.90539 1.90998 1.91462 1.90596 1.94280 1.90078 1.90421 1.89493 3.20992 3.20209 3.20149 3.07106 3.07394 3.01080 3.16070 3.14914 3.14468 3.14412 -0.14137 2.97767 1.74053 -1.42361 -2.28751 0.83153 0.13066 2.05000 -1.83409 -1.73473 0.18461 2.58371 2.27104 -2.09281 0.30629 -0.08670 3.04861 -1.88914 1.24617 2.13867 -1.00921 0.14552 -1.82445 -2.97738 1.33583 -0.14245 -2.15772 1.95286 1.90215 -0.11312 -2.28573 -0.57075 0.98807 -2.16107 2.55174 -2.34083 -0.78201 2.35204 0.78166 0.97258 -0.59986 -2.16976 2.54363 -0.75700 -2.32943 2.38385 0.81406 -0.86800 0.82945 2.97503 2.86467 -1.33660 0.75539 1.12012 -3.08115 -0.98916 -1.00887 1.07305 -3.11815 1.58802 0.01430 -1.55667 -3.12982 0.01801 -1.55571 -3.12667 1.58336 -3.12028 1.58919 0.01822 -1.55493 -1.54253 -3.11625 1.59597 0.02282 3.00018 -0.01062 1.53084 -1.55040 -0.04436 -0.04803 -0.03837 3.04939 0.68411 -0.02314 -2.38842 -1.56164 2.35627 1.51785 -0.84743 -0.04001 -2.40873 -3.08906 -0.01751 1.52084 -1.55799 -3.04047 -0.02834 -1.57008 1.51137 -0.01972 1.51847 -1.55561 -0.02312 -1.55690 1.51410 -0.02548 -1.56377 1.51012 -0.02577 1.50829 -1.56292 0.00711 -3.11066 0.02246 -3.09280 0.01980 -3.09420 0.01087 3.12759 -0.00523 3.11010 0.01468 3.13276 1.82857 -1.33654 -1.32801 2.86318 0.00218 3.11626 0.01668 -3.10024 1.59632 -2.61914 -0.47633 -1.52039 0.54734 2.69015 0.35409 2.49430 -1.73063 -2.80994 -0.66973 1.38853 1.65842 -2.56163 -0.41942 -1.46166 0.60147 2.74369 1.49160 -2.71823 -0.57316 -1.62621 0.44715 2.59222 3.13151 -0.03333 -0.00393 3.11442 -3.12837 0.01158 0.00709 -3.13615 -0.00244 3.13941 -3.12019 0.02166 -0.00381 3.13871 3.13941 -0.00126 0.00582 -3.14093 -3.13600 0.00043 -0.00632 3.13552 -0.00274 -3.13906 3.13792 0.00160 1.07168 -3.13799 -1.06299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.002430 0.000231 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -6.295915e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 2 2 3 3 4 4 7 7 7 7 7 8 8 8 8 9 10 11 12 13 14 14 15 16 17 18 19 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 39 40 40 42 42 43 48 49 49 49 53 53 53 2 4 5 37 3 6 4 7 47 53 8 13 14 15 16 9 10 11 12 19 20 17 18 20 19 47 17 18 33 21 25 29 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 46 43 48 43 44 45 49 50 51 52 54 55 56 1.5231 1.5524 1.0959 1.5014 1.3925 1.193 1.5027 2.3859 1.0868 1.5079 2.4041 2.0581 2.0728 2.0599 2.0724 2.0759 2.0618 2.0597 2.07 1.2676 1.2728 1.2729 1.2695 1.2731 1.2773 2.5052 1.2732 1.2758 1.5114 1.5118 1.5115 1.511 1.0913 1.0929 1.0962 1.0964 1.0931 1.0915 1.0963 1.0917 1.0923 1.0964 1.0921 1.0918 1.4022 1.3986 1.3995 1.0822 1.396 1.9215 1.4028 1.3592 1.3885 1.0844 1.0849 1.4229 1.098 1.0912 1.0978 1.0941 1.0949 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 2 2 2 4 4 5 1 1 3 2 2 4 1 1 1 3 3 47 3 3 3 3 8 8 8 8 13 13 14 15 7 7 7 7 9 9 10 11 8 8 8 8 7 7 7 19 7 7 11 11 15 12 12 16 9 9 14 10 10 13 18 18 18 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 17 17 17 34 34 35 1 1 38 37 37 40 37 37 42 38 38 43 39 39 43 40 40 42 4 40 48 48 48 50 50 51 4 4 4 54 54 55 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 10 11 12 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 43 43 43 47 48 49 49 49 49 49 49 53 53 53 53 53 53 4 5 37 5 37 37 3 6 6 4 7 7 3 47 53 47 53 53 13 14 15 16 13 14 15 16 14 15 16 16 9 10 11 12 10 12 11 12 19 20 17 18 20 19 47 47 17 18 15 33 33 16 21 21 14 25 25 13 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 42 46 46 43 48 48 43 44 44 42 45 45 14 49 50 51 52 51 52 52 54 55 56 55 56 56 84.815 107.6311 120.4924 108.5367 120.8512 111.4355 94.0052 138.7302 127.2525 91.4419 114.835 110.0012 88.6135 114.5139 118.5328 108.7047 110.4066 113.002 95.7678 84.2264 99.2057 87.6981 88.1474 88.3169 88.2296 88.2743 89.9003 90.177 89.3623 90.3448 87.8832 88.1368 88.0758 87.9869 90.0986 89.6136 89.947 90.0676 119.1891 118.6522 118.7771 119.0639 118.8219 118.6611 79.1327 134.8517 118.5981 118.4877 126.2971 116.9749 116.7104 126.1546 117.349 116.4823 125.9291 117.7525 116.3053 126.2248 117.0145 116.7446 110.5222 110.0673 108.706 110.7308 108.8836 107.8584 108.6934 110.1321 110.4532 108.0642 108.6014 110.8237 108.569 110.3219 110.1846 108.517 108.1769 110.9956 108.6557 110.2133 110.2998 108.2559 108.4562 110.8887 120.9193 120.593 118.4868 120.6867 118.3718 120.9278 121.2614 120.1789 118.5596 119.7658 124.401 115.8332 119.7869 119.8964 120.3167 120.0108 118.8481 121.1404 110.4343 118.3593 111.48 105.7857 111.5159 109.3797 109.1707 109.4341 109.6995 109.2032 111.3145 108.9064 109.1031 108.5717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A117 A118 A119 A120 A121 A122 A123 A124 A125 3 13 14 9 10 3 13 14 9 7 7 7 8 8 7 7 7 8 8 16 15 11 12 8 16 15 11 13 3 3 7 7 13 3 3 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.466 183.432 175.959 176.1237 172.506 181.0945 180.4323 180.1771 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 4 4 5 5 37 37 2 2 2 5 5 5 37 37 37 2 2 4 4 5 5 1 1 6 6 2 2 2 7 7 7 2 2 2 2 4 4 4 4 2 2 2 2 4 4 4 4 1 3 53 1 1 1 3 3 3 47 47 47 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 8 14 15 19 20 20 3 3 8 8 13 13 16 16 19 47 3 8 13 16 3 8 14 15 7 10 12 7 9 11 7 10 12 7 9 11 8 8 8 8 8 8 8 8 7 7 7 7 47 47 7 19 7 7 7 7 11 11 11 15 15 15 12 12 12 16 16 16 9 9 9 14 14 14 10 10 10 13 13 13 1 1 39 39 1 1 38 38 37 37 41 41 37 37 46 46 38 38 48 48 38 43 39 39 44 44 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 10 13 7 7 7 7 7 7 7 7 14 14 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 14 14 15 15 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 40 40 42 42 42 42 48 48 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 37 37 37 37 37 37 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 47 47 47 53 53 53 53 53 53 53 53 53 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 11 12 16 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 19 19 20 20 17 17 18 18 20 20 19 19 19 19 47 47 17 17 18 18 33 33 33 33 33 33 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 43 43 43 43 48 48 43 43 43 43 49 49 3 6 3 6 3 6 3 47 53 3 47 53 3 47 53 38 39 38 39 38 39 4 7 4 7 1 47 53 1 47 53 13 14 15 16 13 14 15 16 9 10 11 12 9 10 11 12 14 14 14 54 55 56 54 55 56 54 55 56 9 10 11 12 9 10 11 12 9 10 11 12 9 10 11 12 20 20 20 20 17 18 18 19 47 19 47 19 47 19 47 17 17 17 17 17 17 18 18 18 18 19 19 19 20 20 20 17 17 17 18 18 18 14 25 13 29 15 33 16 21 10 29 9 25 9 25 4 4 11 33 12 21 34 35 36 34 35 36 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 40 41 40 41 42 46 42 46 43 48 43 48 43 44 43 44 42 45 42 45 49 49 40 45 40 45 50 51 -8.0998 170.608 99.7253 -81.5669 -131.0647 47.6431 7.4861 117.4561 -105.0857 -99.3926 10.5774 148.0356 130.1208 -119.9092 17.549 -4.9672 174.6727 -108.2398 71.4001 122.5368 -57.8233 8.3379 -104.5335 -170.5914 76.5372 -8.1616 -123.6281 111.8907 108.9849 -6.4815 -130.9628 -32.7016 56.6125 -123.8199 146.2039 -134.1196 -44.8056 134.7621 44.7858 55.7247 -34.3693 -124.3178 145.7394 -43.3726 -133.4666 136.5849 46.6421 -49.7328 47.5242 170.4566 164.1337 -76.5816 43.2808 64.1781 -176.5371 -56.6748 -57.8038 61.481 -178.6567 90.9867 0.8192 -89.1903 -179.3257 1.0321 -89.1355 -179.145 90.7197 -178.7788 91.0536 1.0441 -89.0912 -88.3803 -178.5479 91.4426 1.3072 171.8976 -0.6083 87.7109 -88.8313 -2.5413 -2.7521 -2.1986 174.7169 39.1966 -1.3261 -136.8464 -89.4756 135.0041 86.9662 -48.5541 -2.2929 -138.0101 -176.9903 -1.0035 87.1375 -89.2663 -174.2061 -1.6238 -89.959 86.5946 -1.13 87.0018 -89.1298 -1.3247 -89.2036 86.7518 -1.4595 -89.597 86.524 -1.4768 86.4186 -89.549 0.4075 -178.2276 1.2869 -177.2045 1.1341 -177.2862 0.6227 179.1976 -0.2995 178.1955 0.8413 179.494 104.7693 -76.578 -76.0896 164.0482 0.1258 178.5497 0.9555 -177.6303 91.5422 -149.9915 -27.2184 -87.0325 31.4338 154.2069 20.2905 142.9153 -99.1552 -160.9951 -38.3702 79.5593 95.0198 -146.7713 -24.0318 -83.7474 34.4615 157.2011 85.461 -155.7441 -32.8406 -93.1762 25.6187 148.5221 179.4223 -1.9097 -0.2251 178.4429 -179.2422 0.6634 0.4064 -179.688 -0.1398 179.8749 -178.7735 1.2412 -0.2182 179.8349 179.8747 -0.0722 0.3336 -179.9618 -179.6799 0.0248 -0.362 179.6521 -0.1572 -179.8549 179.7895 0.0918 61.4026 -179.7934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No 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S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this 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0 0 0 0 0 0 0 0 0 0 0 0 689.9117 AuxInfo=1/0/N:53,49,43,42,38,4,40,37,39,1,2,46,6,48,3;25,19,9,14;29,20,10,13;33,17,11,15;21,18,12,16;7;8/E:;4*(3,4);;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1;4*2.3,3-1,4-1;;/rA:56CC3OCHO1RhRhOOOOOOOOC3C3C3C3CHHHCHHHCHHHCHHHC3C3C3C3HC3C3HHBrHOCHHHCHHH/rB:s1;s2;s1s3;s1;s2;;s7;s8;s8;s8;s8;s7;s7;s7;s7;s11s15;s12s16;s9s14;s10s13;s18;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s17;s33;s33;s33;s1;s37;s37;s38;s38;s39;s40s42;s42;s43;s39;s4;s40;s48;s49;s49;s49;s4;s53;s53;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1626312 0.0547800 0.0495141 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 165 vectors produced by pass 0 Test12= 1.15D-13 1.00D-09 XBig12= 3.64D-01 1.06D-01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.15D-13 1.00D-09 XBig12= 1.05D-01 3.31D-02. 165 vectors produced by pass 2 Test12= 1.15D-13 1.00D-09 XBig12= 9.38D-04 3.36D-03. 165 vectors produced by pass 3 Test12= 1.15D-13 1.00D-09 XBig12= 5.22D-06 2.61D-04. 165 vectors produced by pass 4 Test12= 1.15D-13 1.00D-09 XBig12= 1.24D-08 1.19D-05. 155 vectors produced by pass 5 Test12= 1.15D-13 1.00D-09 XBig12= 1.98D-11 4.03D-07. 65 vectors produced by pass 6 Test12= 1.15D-13 1.00D-09 XBig12= 3.15D-14 3.91D-08. 8 vectors produced by pass 7 Test12= 1.15D-13 1.00D-09 XBig12= 8.79D-17 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1053 with 171 vectors. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4356.0463281 0. 0. 0. 3.227E-9 8.68E-7 -3.5869273,1.1759284,2.4109989,-1.1241131,-3.5682616,-2.3960874 C01 [X(C19H23Br1O11Rh2)] 1.3767607 -0.0211986 0.3927487 0.000000055 0.000000250 0.000000373 -0.000000096 0.000000037 -0.000000363 -0.000000227 0.000000388 -0.000000368 -0.000000098 0.000000740 0.000000465 0.000000293 -0.000000256 0.000000620 -0.000000173 -0.000000303 -0.000000726 -0.000000133 -0.000000257 -0.000000340 0.000000302 -0.000000800 -0.000000204 0.000000469 -0.000001120 0.000000564 0.000000198 -0.000001545 -0.000000742 -0.000000242 -0.000000652 -0.000000914 0.000000014 -0.000000012 0.000000359 0.000000107 -0.000001049 -0.000000902 0.000000432 -0.000000583 0.000000459 -0.000000326 0.000000152 -0.000001185 0.000000040 0.000000490 0.000000105 -0.000000471 -0.000000003 -0.000001379 0.000000063 0.000000435 0.000000437 0.000000567 -0.000000949 0.000000680 0.000000142 -0.000001480 -0.000001014 -0.000000024 0.000001015 0.000000820 0.000000151 0.000000783 0.000001053 -0.000000010 0.000001264 0.000001143 -0.000000374 0.000001288 0.000000490 0.000000859 -0.000001230 0.000001293 0.000000960 -0.000001605 0.000001121 0.000000837 -0.000000832 0.000001518 0.000001012 -0.000001338 0.000001564 0.000000193 -0.000002019 -0.000001422 -0.000000057 -0.000002003 -0.000001910 0.000000162 -0.000001940 -0.000001376 0.000000417 -0.000002477 -0.000001292 -0.000000711 0.000000251 -0.000001910 -0.000000888 0.000000554 -0.000001668 -0.000000807 0.000000214 -0.000002031 -0.000000649 -0.000000125 -0.000002096 0.000000069 0.000000397 0.000000615 -0.000000063 0.000000399 0.000000186 0.000000239 0.000000570 0.000001230 -0.000000074 0.000000618 0.000000397 -0.000000191 0.000000244 -0.000000299 0.000000246 0.000000790 0.000001445 0.000000095 0.000000807 0.000001030 0.000000374 0.000000936 0.000001934 0.000000092 0.000000970 0.000001185 0.000000467 0.000000550 0.000001828 -0.000000040 0.000000394 0.000000615 -0.000000210 0.000000644 0.000000022 -0.000000373 0.000000448 -0.000000621 -0.000000550 0.000000738 -0.000000838 -0.000000469 0.000000513 -0.000000826 -0.000000238 -0.000000044 -0.000000707 -0.000000289 0.000001282 0.000000420 -0.000000439 0.000001553 0.000000218 -0.000000195 0.000001509 0.000000881 -0.000000440 0.000001401 0.000000061 689.9117 AuxInfo=1/0/N:53,49,43,42,38,4,40,37,39,1,2,46,6,48,3;25,19,9,14;29,20,10,13;33,17,11,15;21,18,12,16;7;8/E:;4*(3,4);;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1;4*2.3,3-1,4-1;;/rA:56CC3OCHO1RhRhOOOOOOOOC3C3C3C3CHHHCHHHCHHHCHHHC3C3C3C3HC3C3HHBrHOCHHHCHHH/rB:s1;s2;s1s3;s1;s2;;s7;s8;s8;s8;s8;s7;s7;s7;s7;s11s15;s12s16;s9s14;s10s13;s18;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s17;s33;s33;s33;s1;s37;s37;s38;s38;s39;s40s42;s42;s43;s39;s4;s40;s48;s49;s49;s49;s4;s53;s53;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-G21 WENTAO fromFREQ to TS AM64L-G09RevD.01 UB3LYP Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689.9117 AuxInfo=1/0/N:53,49,43,42,38,4,40,37,39,1,2,46,6,48,3;25,19,9,14;29,20,10,13;33,17,11,15;21,18,12,16;7;8/E:;4*(3,4);;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.1;4*2.3,3-1,4-1;;/rA:56CC3OCHO1RhRhOOOOOOOOC3C3C3C3CHHHCHHHCHHHCHHHC3C3C3C3HC3C3HHBrHOCHHHCHHH/rB:s1;s2;s1s3;s1;s2;;s7;s8;s8;s8;s8;s7;s7;s7;s7;s11s15;s12s16;s9s14;s10s13;s18;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s17;s33;s33;s33;s1;s37;s37;s38;s38;s39;s40s42;s42;s43;s39;s4;s40;s48;s49;s49;s49;s4;s53;s53;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; from FREQ to TS Redundant internal coordinates found in file. 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 2 2 3 3 4 4 7 7 7 7 7 8 8 8 8 9 10 11 12 13 14 14 15 16 17 18 19 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 39 40 40 42 42 43 48 49 49 49 53 53 53 2 4 5 37 3 6 4 7 47 53 8 13 14 15 16 9 10 11 12 19 20 17 18 20 19 47 17 18 33 21 25 29 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 46 43 48 43 44 45 49 50 51 52 54 55 56 1.5231 1.5524 1.0959 1.5014 1.3925 1.193 1.5027 2.3859 1.0868 1.5079 2.4041 2.0581 2.0728 2.0599 2.0724 2.0759 2.0618 2.0597 2.07 1.2676 1.2728 1.2729 1.2695 1.2731 1.2773 2.5052 1.2732 1.2758 1.5114 1.5118 1.5115 1.511 1.0913 1.0929 1.0962 1.0964 1.0931 1.0915 1.0963 1.0917 1.0923 1.0964 1.0921 1.0918 1.4022 1.3986 1.3995 1.0822 1.396 1.9215 1.4028 1.3592 1.3885 1.0844 1.0849 1.4229 1.098 1.0912 1.0978 1.0941 1.0949 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 2 2 2 4 4 5 1 1 3 2 2 4 1 1 1 3 3 47 3 3 3 3 8 8 8 8 13 13 14 15 7 7 7 7 9 9 10 11 8 8 8 8 7 7 7 19 7 7 11 11 15 12 12 16 9 9 14 10 10 13 18 18 18 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 17 17 17 34 34 35 1 1 38 37 37 40 37 37 42 38 38 43 39 39 43 40 40 42 4 40 48 48 48 50 50 51 4 4 4 54 54 55 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 10 11 12 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 43 43 43 47 48 49 49 49 49 49 49 53 53 53 53 53 53 4 5 37 5 37 37 3 6 6 4 7 7 3 47 53 47 53 53 13 14 15 16 13 14 15 16 14 15 16 16 9 10 11 12 10 12 11 12 19 20 17 18 20 19 47 47 17 18 15 33 33 16 21 21 14 25 25 13 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 42 46 46 43 48 48 43 44 44 42 45 45 14 49 50 51 52 51 52 52 54 55 56 55 56 56 84.815 107.6311 120.4924 108.5367 120.8512 111.4355 94.0052 138.7302 127.2525 91.4419 114.835 110.0012 88.6135 114.5139 118.5328 108.7047 110.4066 113.002 95.7678 84.2264 99.2057 87.6981 88.1474 88.3169 88.2296 88.2743 89.9003 90.177 89.3623 90.3448 87.8832 88.1368 88.0758 87.9869 90.0986 89.6136 89.947 90.0676 119.1891 118.6522 118.7771 119.0639 118.8219 118.6611 79.1327 134.8517 118.5981 118.4877 126.2971 116.9749 116.7104 126.1546 117.349 116.4823 125.9291 117.7525 116.3053 126.2248 117.0145 116.7446 110.5222 110.0673 108.706 110.7308 108.8836 107.8584 108.6934 110.1321 110.4532 108.0642 108.6014 110.8237 108.569 110.3219 110.1846 108.517 108.1769 110.9956 108.6557 110.2133 110.2998 108.2559 108.4562 110.8887 120.9193 120.593 118.4868 120.6867 118.3718 120.9278 121.2614 120.1789 118.5596 119.7658 124.401 115.8332 119.7869 119.8964 120.3167 120.0108 118.8481 121.1404 110.4343 118.3593 111.48 105.7857 111.5159 109.3797 109.1707 109.4341 109.6995 109.2032 111.3145 108.9064 109.1031 108.5717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 3 13 14 9 10 3 13 14 9 10 7 7 7 8 8 7 7 7 8 8 8 16 15 11 12 8 16 15 11 12 13 3 3 7 7 13 3 3 7 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.9152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.466 183.432 175.959 176.1237 172.506 181.0945 180.4323 180.1771 180.1448 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 4 4 5 5 37 37 2 2 2 5 5 5 37 37 37 2 2 4 4 5 5 1 1 6 6 2 2 2 7 7 7 2 2 2 2 4 4 4 4 2 2 2 2 4 4 4 4 1 3 53 1 1 1 3 3 3 47 47 47 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 8 14 15 19 20 20 3 3 8 8 13 13 16 16 19 47 3 8 13 16 3 8 14 15 7 10 12 7 9 11 7 10 12 7 9 11 8 8 8 8 8 8 8 8 7 7 7 7 47 47 7 19 7 7 7 7 11 11 11 15 15 15 12 12 12 16 16 16 9 9 9 14 14 14 10 10 10 13 13 13 1 1 39 39 1 1 38 38 37 37 41 41 37 37 46 46 38 38 48 48 38 43 39 39 44 44 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 10 13 7 7 7 7 7 7 7 7 14 14 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 14 14 15 15 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 40 40 42 42 42 42 48 48 48 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 37 37 37 37 37 37 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 47 47 47 53 53 53 53 53 53 53 53 53 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 11 12 16 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 19 19 20 20 17 17 18 18 20 20 19 19 19 19 47 47 17 17 18 18 33 33 33 33 33 33 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 43 43 43 43 48 48 43 43 43 43 49 49 49 3 6 3 6 3 6 3 47 53 3 47 53 3 47 53 38 39 38 39 38 39 4 7 4 7 1 47 53 1 47 53 13 14 15 16 13 14 15 16 9 10 11 12 9 10 11 12 14 14 14 54 55 56 54 55 56 54 55 56 9 10 11 12 9 10 11 12 9 10 11 12 9 10 11 12 20 20 20 20 17 18 18 19 47 19 47 19 47 19 47 17 17 17 17 17 17 18 18 18 18 19 19 19 20 20 20 17 17 17 18 18 18 14 25 13 29 15 33 16 21 10 29 9 25 9 25 4 4 11 33 12 21 34 35 36 34 35 36 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 40 41 40 41 42 46 42 46 43 48 43 48 43 44 43 44 42 45 42 45 49 49 40 45 40 45 50 51 52 -8.0998 170.608 99.7253 -81.5669 -131.0647 47.6431 7.4861 117.4561 -105.0857 -99.3926 10.5774 148.0356 130.1208 -119.9092 17.549 -4.9672 174.6727 -108.2398 71.4001 122.5368 -57.8233 8.3379 -104.5335 -170.5914 76.5372 -8.1616 -123.6281 111.8907 108.9849 -6.4815 -130.9628 -32.7016 56.6125 -123.8199 146.2039 -134.1196 -44.8056 134.7621 44.7858 55.7247 -34.3693 -124.3178 145.7394 -43.3726 -133.4666 136.5849 46.6421 -49.7328 47.5242 170.4566 164.1337 -76.5816 43.2808 64.1781 -176.5371 -56.6748 -57.8038 61.481 -178.6567 90.9867 0.8192 -89.1903 -179.3257 1.0321 -89.1355 -179.145 90.7197 -178.7788 91.0536 1.0441 -89.0912 -88.3803 -178.5479 91.4426 1.3072 171.8976 -0.6083 87.7109 -88.8313 -2.5413 -2.7521 -2.1986 174.7169 39.1966 -1.3261 -136.8464 -89.4756 135.0041 86.9662 -48.5541 -2.2929 -138.0101 -176.9903 -1.0035 87.1375 -89.2663 -174.2061 -1.6238 -89.959 86.5946 -1.13 87.0018 -89.1298 -1.3247 -89.2036 86.7518 -1.4595 -89.597 86.524 -1.4768 86.4186 -89.549 0.4075 -178.2276 1.2869 -177.2045 1.1341 -177.2862 0.6227 179.1976 -0.2995 178.1955 0.8413 179.494 104.7693 -76.578 -76.0896 164.0482 0.1258 178.5497 0.9555 -177.6303 91.5422 -149.9915 -27.2184 -87.0325 31.4338 154.2069 20.2905 142.9153 -99.1552 -160.9951 -38.3702 79.5593 95.0198 -146.7713 -24.0318 -83.7474 34.4615 157.2011 85.461 -155.7441 -32.8406 -93.1762 25.6187 148.5221 179.4223 -1.9097 -0.2251 178.4429 -179.2422 0.6634 0.4064 -179.688 -0.1398 179.8749 -178.7735 1.2412 -0.2182 179.8349 179.8747 -0.0722 0.3336 -179.9618 -179.6799 0.0248 -0.362 179.6521 -0.1572 -179.8549 179.7895 0.0918 61.4026 -179.7934 -60.9046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00002 0.00008 0.00008 0.00029 0.00082 0.00134 0.00277 0.00285 0.00440 0.00548 0.00578 0.00654 0.00706 0.00766 0.00776 0.00825 0.00849 0.00986 0.01179 0.01419 0.01510 0.01618 0.01727 0.01754 0.01834 0.02011 0.02165 0.02183 0.02398 0.02470 0.02699 0.02838 0.02984 0.03026 0.03211 0.03253 0.03268 0.03345 0.03406 0.03717 0.03798 0.03978 0.04060 0.04329 0.04617 0.04669 0.05303 0.05395 0.05449 0.05497 0.05674 0.05682 0.05689 0.05692 0.05885 0.05916 0.05921 0.05927 0.05962 0.06291 0.06780 0.08010 0.08154 0.09097 0.09116 0.09240 0.09775 0.10006 0.10739 0.11176 0.11597 0.12182 0.12288 0.12419 0.12752 0.12823 0.12839 0.12851 0.12857 0.12975 0.13091 0.13309 0.13574 0.13892 0.13934 0.13942 0.13958 0.14074 0.14316 0.14367 0.14375 0.14380 0.14633 0.15695 0.17260 0.17884 0.18159 0.18758 0.18954 0.19021 0.19592 0.19881 0.21006 0.21036 0.21092 0.21204 0.21403 0.21539 0.21727 0.21943 0.22583 0.23221 0.24302 0.25871 0.28949 0.29766 0.30220 0.30324 0.30770 0.31062 0.31627 0.32355 0.32760 0.33077 0.33427 0.33999 0.34002 0.34025 0.34040 0.34143 0.34212 0.34327 0.34845 0.34906 0.34935 0.35019 0.35022 0.35043 0.35359 0.35363 0.35370 0.35409 0.36194 0.36679 0.37016 0.37852 0.38032 0.41695 0.43994 0.46567 0.49599 0.50298 0.50483 0.50746 0.51223 0.53805 0.56104 0.56186 0.60202 0.60582 0.61596 0.94873 Angle between quadratic step and forces= 57.47 degrees. 1 2 3 0.00077004 0.00000159 0.00000000 0.00000155 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.87830 2.93370 2.07101 2.83724 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1.92217 1.92777 1.88608 1.89545 1.93424 1.89489 1.92548 1.92308 1.89398 1.88804 1.93724 1.89640 1.92358 1.92510 1.88942 1.89292 1.93537 2.11044 2.10474 2.06798 2.10638 2.06598 2.11059 2.11641 2.09752 2.06926 2.09031 2.17121 2.02167 2.09068 2.09259 2.09992 2.09458 2.07429 2.11430 1.92744 2.06576 1.94569 1.84631 1.94632 1.90904 1.90539 1.90998 1.91462 1.90596 1.94280 1.90078 1.90421 1.89493 3.20993 3.20209 3.20149 3.07106 3.07394 3.01080 3.16070 3.14914 3.14468 3.14412 -0.14137 2.97767 1.74053 -1.42361 -2.28751 0.83153 0.13066 2.05000 -1.83409 -1.73473 0.18461 2.58371 2.27104 -2.09281 0.30629 -0.08669 3.04861 -1.88914 1.24617 2.13867 -1.00921 0.14552 -1.82445 -2.97738 1.33583 -0.14245 -2.15772 1.95286 1.90215 -0.11312 -2.28573 -0.57075 0.98807 -2.16106 2.55174 -2.34083 -0.78200 2.35204 0.78166 0.97258 -0.59986 -2.16975 2.54363 -0.75700 -2.32943 2.38386 0.81406 -0.86800 0.82945 2.97503 2.86467 -1.33660 0.75539 1.12012 -3.08115 -0.98916 -1.00887 1.07305 -3.11815 1.58802 0.01430 -1.55667 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.87830 2.93370 2.07101 2.83724 2.63151 2.25449 2.83974 4.50870 2.05367 2.84952 4.54306 3.88932 3.91704 3.89273 3.91629 3.92294 3.89619 3.89228 3.91165 2.39540 2.40523 2.40539 2.39896 2.40589 2.41382 4.73416 2.40608 2.41100 2.85621 2.85687 2.85631 2.85536 2.06227 2.06531 2.07151 2.07187 2.06569 2.06263 2.07175 2.06292 2.06415 2.07188 2.06370 2.06327 2.64973 2.64301 2.64473 2.04514 2.63808 3.63117 2.65097 2.56857 2.62383 2.04917 2.05020 2.68898 2.07495 2.06210 2.07449 2.06752 2.06912 2.06866 1.48030 1.87852 2.10299 1.89432 2.10925 1.94492 1.64070 2.42130 2.22098 1.59596 2.00425 1.91988 1.54660 1.99864 2.06879 1.89726 1.92696 1.97226 1.67146 1.47003 1.73146 1.53062 1.53846 1.54142 1.53991 1.54068 1.56906 1.57389 1.55967 1.57681 1.53385 1.53828 1.53720 1.53566 1.57252 1.56405 1.56987 1.57198 2.08024 2.07087 2.07306 2.07806 2.07383 2.07103 1.38112 2.35360 2.06992 2.06800 2.20430 2.04149 2.03709 2.20181 2.04811 2.03302 2.19788 2.05517 2.02991 2.20304 2.04228 2.03759 1.92896 1.92107 1.89726 1.93263 1.90033 1.88252 1.89706 1.92217 1.92777 1.88607 1.89545 1.93424 1.89489 1.92549 1.92307 1.89401 1.88801 1.93723 1.89639 1.92372 1.92497 1.88965 1.89268 1.93539 2.11044 2.10474 2.06798 2.10638 2.06598 2.11059 2.11641 2.09752 2.06926 2.09031 2.17121 2.02167 2.09068 2.09259 2.09992 2.09458 2.07429 2.11430 1.92744 2.06576 1.94569 1.84631 1.94632 1.90904 1.90539 1.90998 1.91462 1.90596 1.94280 1.90078 1.90421 1.89493 3.20993 3.20208 3.20148 3.07105 3.07394 3.01079 3.16070 3.14914 3.14468 3.14412 -0.14137 2.97767 1.74054 -1.42361 -2.28751 0.83153 0.13066 2.04999 -1.83409 -1.73473 0.18461 2.58371 2.27104 -2.09281 0.30629 -0.08670 3.04861 -1.88914 1.24617 2.13867 -1.00921 0.14552 -1.82445 -2.97738 1.33583 -0.14245 -2.15772 1.95286 1.90215 -0.11312 -2.28573 -0.57075 0.98807 -2.16107 2.55174 -2.34083 -0.78201 2.35204 0.78166 0.97258 -0.59985 -2.16975 2.54364 -0.75699 -2.32943 2.38386 0.81406 -0.86800 0.82945 2.97503 2.86467 -1.33660 0.75539 1.12012 -3.08115 -0.98916 -1.00887 1.07304 -3.11815 1.58802 0.01430 -1.55666 -3.12982 0.01802 -1.55570 -3.12666 1.58336 -3.12027 1.58920 0.01823 -1.55493 -1.54252 -3.11624 1.59598 0.02282 3.00017 -0.01063 1.53083 -1.55042 -0.04438 -0.04804 -0.03839 3.04938 0.68411 -0.02315 -2.38842 -1.56165 2.35626 1.51784 -0.84743 -0.04002 -2.40873 -3.08906 -0.01751 1.52084 -1.55799 -3.04048 -0.02835 -1.57009 1.51136 -0.01973 1.51846 -1.55561 -0.02313 -1.55691 1.51408 -0.02550 -1.56379 1.51010 -0.02578 1.50829 -1.56292 0.00712 -3.11066 0.02246 -3.09281 0.01983 -3.09415 0.01086 3.12755 -0.00522 3.11011 0.01469 3.13276 1.82857 -1.33654 -1.32801 2.86318 0.00217 3.11621 0.01669 -3.10019 1.59319 -2.62202 -0.47920 -1.52348 0.54449 2.68731 0.35499 2.49523 -1.72964 -2.80907 -0.66883 1.38948 1.65843 -2.56163 -0.41942 -1.46165 0.60148 2.74369 1.49097 -2.71880 -0.57374 -1.62685 0.44657 2.59163 3.13151 -0.03333 -0.00393 3.11442 -3.12837 0.01158 0.00709 -3.13615 -0.00244 3.13941 -3.12019 0.02166 -0.00381 3.13871 3.13941 -0.00126 0.00582 -3.14093 -3.13600 0.00043 -0.00632 3.13552 -0.00274 -3.13906 3.13792 0.00160 1.07168 -3.13799 -1.06299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.007842 0.000770 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.538343e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 2 2 3 3 4 4 7 7 7 7 7 8 8 8 8 9 10 11 12 13 14 14 15 16 17 18 19 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 39 40 40 42 42 43 48 49 49 49 53 53 53 2 4 5 37 3 6 4 7 47 53 8 13 14 15 16 9 10 11 12 19 20 17 18 20 19 47 17 18 33 21 25 29 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 46 43 48 43 44 45 49 50 51 52 54 55 56 1.5231 1.5524 1.0959 1.5014 1.3925 1.193 1.5027 2.3859 1.0868 1.5079 2.4041 2.0581 2.0728 2.0599 2.0724 2.0759 2.0618 2.0597 2.07 1.2676 1.2728 1.2729 1.2695 1.2731 1.2773 2.5052 1.2732 1.2758 1.5114 1.5118 1.5115 1.511 1.0913 1.0929 1.0962 1.0964 1.0931 1.0915 1.0963 1.0917 1.0923 1.0964 1.0921 1.0918 1.4022 1.3986 1.3995 1.0822 1.396 1.9215 1.4028 1.3592 1.3885 1.0844 1.0849 1.4229 1.098 1.0912 1.0978 1.0941 1.0949 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 2 2 2 4 4 5 1 1 3 2 2 4 1 1 1 3 3 47 3 3 3 3 8 8 8 8 13 13 14 15 7 7 7 7 9 9 10 11 8 8 8 8 7 7 7 19 7 7 11 11 15 12 12 16 9 9 14 10 10 13 18 18 18 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 17 17 17 34 34 35 1 1 38 37 37 40 37 37 42 38 38 43 39 39 43 40 40 42 4 40 48 48 48 50 50 51 4 4 4 54 54 55 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 10 11 12 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 43 43 43 47 48 49 49 49 49 49 49 53 53 53 53 53 53 4 5 37 5 37 37 3 6 6 4 7 7 3 47 53 47 53 53 13 14 15 16 13 14 15 16 14 15 16 16 9 10 11 12 10 12 11 12 19 20 17 18 20 19 47 47 17 18 15 33 33 16 21 21 14 25 25 13 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 42 46 46 43 48 48 43 44 44 42 45 45 14 49 50 51 52 51 52 52 54 55 56 55 56 56 84.815 107.6311 120.4924 108.5367 120.8512 111.4355 94.0052 138.7302 127.2525 91.4419 114.835 110.0012 88.6135 114.5139 118.5328 108.7047 110.4066 113.002 95.7678 84.2264 99.2057 87.6981 88.1474 88.3169 88.2296 88.2743 89.9003 90.177 89.3623 90.3448 87.8832 88.1368 88.0758 87.9869 90.0986 89.6136 89.947 90.0676 119.1891 118.6522 118.7771 119.0639 118.8219 118.6611 79.1327 134.8517 118.5981 118.4877 126.2971 116.9749 116.7104 126.1546 117.349 116.4823 125.9291 117.7525 116.3053 126.2248 117.0145 116.7446 110.5222 110.0673 108.706 110.7308 108.8836 107.8584 108.6934 110.1321 110.4532 108.0642 108.6014 110.8237 108.569 110.3219 110.1846 108.517 108.1769 110.9956 108.6557 110.2133 110.2998 108.2559 108.4562 110.8887 120.9193 120.593 118.4868 120.6867 118.3718 120.9278 121.2614 120.1789 118.5596 119.7658 124.401 115.8332 119.7869 119.8964 120.3167 120.0108 118.8481 121.1404 110.4343 118.3593 111.48 105.7857 111.5159 109.3797 109.1707 109.4341 109.6995 109.2032 111.3145 108.9064 109.1031 108.5717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A117 A118 A119 A120 A121 A122 A123 A124 A125 3 13 14 9 10 3 13 14 9 7 7 7 8 8 7 7 7 8 8 16 15 11 12 8 16 15 11 13 3 3 7 7 13 3 3 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.466 183.432 175.959 176.1237 172.506 181.0945 180.4323 180.1771 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 4 4 5 5 37 37 2 2 2 5 5 5 37 37 37 2 2 4 4 5 5 1 1 6 6 2 2 2 7 7 7 2 2 2 2 4 4 4 4 2 2 2 2 4 4 4 4 1 3 53 1 1 1 3 3 3 47 47 47 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 8 14 15 19 20 20 3 3 8 8 13 13 16 16 19 47 3 8 13 16 3 8 14 15 7 10 12 7 9 11 7 10 12 7 9 11 8 8 8 8 8 8 8 8 7 7 7 7 47 47 7 19 7 7 7 7 11 11 11 15 15 15 12 12 12 16 16 16 9 9 9 14 14 14 10 10 10 13 13 13 1 1 39 39 1 1 38 38 37 37 41 41 37 37 46 46 38 38 48 48 38 43 39 39 44 44 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 10 13 7 7 7 7 7 7 7 7 14 14 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 14 14 15 15 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 40 40 42 42 42 42 48 48 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 37 37 37 37 37 37 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 47 47 47 53 53 53 53 53 53 53 53 53 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 11 12 16 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 19 19 20 20 17 17 18 18 20 20 19 19 19 19 47 47 17 17 18 18 33 33 33 33 33 33 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 43 43 43 43 48 48 43 43 43 43 49 49 3 6 3 6 3 6 3 47 53 3 47 53 3 47 53 38 39 38 39 38 39 4 7 4 7 1 47 53 1 47 53 13 14 15 16 13 14 15 16 9 10 11 12 9 10 11 12 14 14 14 54 55 56 54 55 56 54 55 56 9 10 11 12 9 10 11 12 9 10 11 12 9 10 11 12 20 20 20 20 17 18 18 19 47 19 47 19 47 19 47 17 17 17 17 17 17 18 18 18 18 19 19 19 20 20 20 17 17 17 18 18 18 14 25 13 29 15 33 16 21 10 29 9 25 9 25 4 4 11 33 12 21 34 35 36 34 35 36 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 40 41 40 41 42 46 42 46 43 48 43 48 43 44 43 44 42 45 42 45 49 49 40 45 40 45 50 51 -8.0998 170.608 99.7253 -81.5669 -131.0647 47.6431 7.4861 117.4561 -105.0857 -99.3926 10.5774 148.0356 130.1208 -119.9092 17.549 -4.9672 174.6727 -108.2398 71.4001 122.5368 -57.8233 8.3379 -104.5335 -170.5914 76.5372 -8.1616 -123.6281 111.8907 108.9849 -6.4815 -130.9628 -32.7016 56.6125 -123.8199 146.2039 -134.1196 -44.8056 134.7621 44.7858 55.7247 -34.3693 -124.3178 145.7394 -43.3726 -133.4666 136.5849 46.6421 -49.7328 47.5242 170.4566 164.1337 -76.5816 43.2808 64.1781 -176.5371 -56.6748 -57.8038 61.481 -178.6567 90.9867 0.8192 -89.1903 -179.3257 1.0321 -89.1355 -179.145 90.7197 -178.7788 91.0536 1.0441 -89.0912 -88.3803 -178.5479 91.4426 1.3072 171.8976 -0.6083 87.7109 -88.8313 -2.5413 -2.7521 -2.1986 174.7169 39.1966 -1.3261 -136.8464 -89.4756 135.0041 86.9662 -48.5541 -2.2929 -138.0101 -176.9903 -1.0035 87.1375 -89.2663 -174.2061 -1.6238 -89.959 86.5946 -1.13 87.0018 -89.1298 -1.3247 -89.2036 86.7518 -1.4595 -89.597 86.524 -1.4768 86.4186 -89.549 0.4075 -178.2276 1.2869 -177.2045 1.1341 -177.2862 0.6227 179.1976 -0.2995 178.1955 0.8413 179.494 104.7693 -76.578 -76.0896 164.0482 0.1258 178.5497 0.9555 -177.6303 91.5422 -149.9915 -27.2184 -87.0325 31.4338 154.2069 20.2905 142.9153 -99.1552 -160.9951 -38.3702 79.5593 95.0198 -146.7713 -24.0318 -83.7474 34.4615 157.2011 85.461 -155.7441 -32.8406 -93.1762 25.6187 148.5221 179.4223 -1.9097 -0.2251 178.4429 -179.2422 0.6634 0.4064 -179.688 -0.1398 179.8749 -178.7735 1.2412 -0.2182 179.8349 179.8747 -0.0722 0.3336 -179.9618 -179.6799 0.0248 -0.362 179.6521 -0.1572 -179.8549 179.7895 0.0918 61.4026 -179.7934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.1626312 0.0547800 0.0495141 1 -4356.04632807 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.15D-13 1.00D-09 XBig12= 8.27D+02 8.81D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.15D-13 1.00D-09 XBig12= 9.50D+02 5.19D+00. 168 vectors produced by pass 2 Test12= 1.15D-13 1.00D-09 XBig12= 2.21D+01 5.68D-01. 168 vectors produced by pass 3 Test12= 1.15D-13 1.00D-09 XBig12= 1.98D-01 7.67D-02. 168 vectors produced by pass 4 Test12= 1.15D-13 1.00D-09 XBig12= 4.23D-04 1.81D-03. 157 vectors produced by pass 5 Test12= 1.15D-13 1.00D-09 XBig12= 5.38D-07 5.28D-05. 65 vectors produced by pass 6 Test12= 1.15D-13 1.00D-09 XBig12= 5.85D-10 1.70D-06. 7 vectors produced by pass 7 Test12= 1.15D-13 1.00D-09 XBig12= 8.40D-13 1.12D-07. 3 vectors produced by pass 8 Test12= 1.15D-13 1.00D-09 XBig12= 8.40D-15 3.61D-08. 3 vectors produced by pass 9 Test12= 1.15D-13 1.00D-09 XBig12= 1.20D-15 3.83D-09. 2 vectors produced by pass 10 Test12= 1.15D-13 1.00D-09 XBig12= 3.01D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1077 with 171 vectors. Isotropic polarizability for W= 0.000000 310.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.888 8.408 328.324 -9.706 -1.883 248.426 559.716 48.462 523.979 28.936 14.139 382.892 1 2 3 4 5 6 C C O C H O 13 13 17 13 1 17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 PT104996S 2020-03-21T17:05:35.000 -482.68279 -61.76792 -56.33764 -56.33375 -56.33360 -19.20511 -19.18632 -19.16233 -19.15994 -19.15961 -19.15910 -19.15856 -19.15605 -19.15594 -19.15578 -19.15492 -10.32846 -10.31862 -10.31624 -10.31227 -10.31158 -10.26069 -10.25707 -10.24566 -10.24137 -10.22297 -10.21836 -10.20812 -10.19885 -10.19784 -10.18790 -10.18671 -10.18304 -10.18210 -10.18062 -8.53933 -6.55544 -6.54311 -6.54289 -3.14209 -3.12811 -2.67513 -2.67161 -2.67145 -2.66161 -2.66161 -1.94390 -1.94312 -1.94221 -1.93120 -1.93111 -1.91412 -1.11509 -1.08493 -1.08000 -1.07732 -1.07671 -1.07517 -1.04605 -0.99819 -0.99372 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17 0.607 1.939 3.230 18 0.609 1.933 3.107 19 0.610 1.930 3.059 20 0.613 1.921 2.911 21 0.613 1.919 2.882 22 0.620 1.898 2.621 23 0.621 1.894 2.576 24 0.621 1.893 2.563 25 0.628 1.870 2.351 26 0.634 1.852 2.213 27 0.642 1.827 2.053 28 0.644 1.821 2.016 29 0.645 1.818 2.002 30 0.652 1.795 1.876 31 0.656 1.783 1.818 32 0.657 1.781 1.810 33 0.658 1.776 1.788 34 0.659 1.775 1.782 35 0.661 1.767 1.750 36 0.671 1.738 1.633 37 0.677 1.719 1.562 38 0.682 1.706 1.517 39 0.683 1.701 1.502 40 0.689 1.683 1.444 41 0.703 1.643 1.331 42 0.705 1.637 1.314 43 0.712 1.619 1.268 44 0.718 1.600 1.222 45 0.727 1.574 1.164 46 0.745 1.526 1.064 47 0.747 1.521 1.055 48 0.756 1.497 1.010 49 0.763 1.477 0.975 50 0.797 1.392 0.839 51 0.819 1.337 0.763 52 0.851 1.261 0.670 53 0.862 1.236 0.642 54 0.930 1.087 0.496 55 0.931 1.086 0.495 56 0.937 1.074 0.484 57 0.949 1.050 0.465 58 0.956 1.035 0.452 59 0.965 1.019 0.440 60 0.971 1.007 0.430 61 0.980 0.990 0.417 0.142031e+36 35.152383 80.941354 0.460418e+19 18.663152 42.973496 0.100000e+01 0.000000 0.000000 0.746517e+09 8.873040 20.430929 0.413229e+08 7.616191 17.536929 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4642 -0.2831 1.0790 3.6394 -222.2769 -214.5287 -216.6992 -0.1588 -5.2221 -3.2532 -4.4420 3.3062 1.1357 -0.1588 -5.2221 -3.2532 -84.3798 -31.1565 -20.8699 -48.5349 51.7674 43.7484 -98.8382 -22.2646 -3.8550 14.2589 -16996.4701 -4401.4424 -2756.0281 -249.3671 -103.4122 11.2179 0.9897 -43.0190 11.8315 -3262.3562 -3332.0069 -1166.1621 69.6040 22.8135 -95.9922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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