Gaussian 09 GINC-KIMIK6011 EGARCIA preopt freq loose EM64L-G09RevD.01 5-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=5,loose,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3 nosymm scf=(xqc,maxcyc=512) 548.195911 1 1 AuxInfo=1/0/N:14,18,43,60,56,58,36,4,54,55,3,38,7,9,53,2,1,8,12,13,41,40;23,27,31,22;49,44;35/E:(1,2)(5,6)(9,10);(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,21.3,22.2;;;/rA:63nC3C3C3C3HHC3C3CHHC3CCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s13;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.7465,-2.2985,1.333;.571,-2.0259,.5992;-.0939,-3.1077,-.0109;1.5303,-4.667,.8674;-.9964,-2.9128,-.5843;1.9059,-5.6812,.9699;.0537,-.6454,.5403;.879,.4088,.8683;2.4973,-1.1415,1.9464;2.1154,-.9686,2.9673;3.5508,-1.3974,2.0557;2.28,.1475,1.1966;3.3704,.9165,.756;3.2048,2.2282,-.0085;4.0926,2.3896,-.629;3.1294,3.0822,.6745;2.3332,2.2288,-.6641;4.7661,.801,1.3667;4.8875,1.5751,2.1352;5.5221,.9811,.596;4.9797,-.1628,1.8306;-4.14,.0503,-.747;-5.0922,1.1795,.3469;-6.1116,1.3081,-.0315;-4.5941,2.1526,.3856;-5.1293,.7646,1.3583;-4.3117,.8011,-2.4166;-5.3686,.9428,-2.6659;-3.847,.148,-3.1608;-3.8019,1.7687,-2.4335;-5.1658,-1.473,-.8277;-5.1961,-1.9425,.1599;-4.7182,-2.1765,-1.5359;-6.1854,-1.2338,-1.1479;-1.9132,-.3157,-.0672;.3838,-4.4115,.1097;-.1409,-5.2273,-.3794;2.2044,-3.6079,1.4807;3.1085,-3.7976,2.0546;3.4056,.046,-.3154;3.6609,-.4771,-1.4879;4.5018,-.0053,-1.7801;3.8885,-1.9065,-1.4453;5.8401,.8793,-2.0223;4.7216,-2.1515,-.7785;2.9722,-2.3679,-1.0782;4.0999,-2.2553,-2.4587;6.6524,.3481,-2.0573;5.813,1.7743,-3.1505;4.8726,2.3239,-3.0842;6.648,2.4803,-3.0986;5.8477,1.2255,-4.098;.3371,1.8493,.9244;.6681,2.6778,1.997;-.4844,2.3256,-.0972;.1771,3.9822,2.0482;1.3152,2.3017,2.8026;-.9749,3.6307,-.0466;-.7453,1.6728,-.9427;-.6444,4.459,1.026;.4374,4.6351,2.8939;-1.6224,4.0062,-.8524;-1.0315,5.4875,1.0666;/R:/0/N:14,18,43,23,27,31,60,56,58,4,36,54,55,38,3,9,53,1,2,12,8,7,13,35,41,22,40;49,44/E:(1,2)(4,5,6)(8,9)(12,13);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.3,26.4,27.2; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5209.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=Ph-TS4-10.chk #p opt=(maxstep=5,loose,modredundant) B3LYP genecp SCRF=(PCM,Solvent=D 1/7=-1,8=5,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=-1,8=5,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/7=-1,8=5,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 preopt freq loose B F 13 40 B F 40 41 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 12 12 12 12 1 1 12 12 12 1 1 12 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 14 14 14 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 18 40 15 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4122 1.5095 1.395 1.4087 1.4754 1.0869 1.3938 1.0863 1.3979 1.3972 1.3784 2.0848 1.4625 1.54 1.1036 1.0897 1.507 1.4051 1.5272 1.5278 1.3808 1.095 1.0962 1.0906 1.0975 1.0945 1.0908 1.8381 1.8387 1.8383 2.3569 1.095 1.0939 1.0938 1.0951 1.0938 1.0938 1.0939 1.094 1.0951 1.0863 1.0875 1.3091 1.0075 1.448 1.6224 1.0948 1.0896 1.0925 0.9711 1.4403 1.0912 1.0947 1.0955 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 13 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 40 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 13 14 18 40 18 40 40 15 16 17 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 41 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 118.5001 120.6268 120.8724 118.0114 119.5496 122.3931 118.8651 121.2726 119.8622 120.3561 119.9662 119.6725 119.749 119.3664 120.8783 119.3613 120.8886 119.7352 108.9006 109.9771 112.4449 106.1694 106.0388 112.9672 113.7402 125.1152 120.8146 122.8805 122.8311 85.3038 111.3481 98.9616 103.8405 108.8064 111.3871 112.8338 107.0967 107.8915 108.6084 109.1268 109.7003 114.5639 107.492 107.685 108.0306 103.9585 104.2478 114.4028 104.2658 114.4299 114.2808 110.4113 109.3713 109.5659 109.3672 109.4225 108.6751 110.4688 109.5299 109.3736 109.418 109.3786 108.643 109.3571 109.4482 110.5707 108.649 109.3837 109.4017 119.9345 119.8711 120.1927 120.4399 119.5067 120.0304 162.1423 103.6166 113.5005 109.8491 111.0045 107.1996 108.5623 109.8727 110.2611 109.8806 113.3963 116.1173 109.1105 106.3575 110.4447 111.4454 109.2446 109.3957 109.8699 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A113 A114 A115 A116 7 41 7 41 35 42 35 42 22 44 22 44 55 14 55 14 -1 -1 -2 -2 180.1933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0101 180.1636 175.3744 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 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 53 53 7 7 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 18 18 18 40 40 40 12 12 12 14 14 14 40 40 40 12 14 18 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 13 13 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 40 40 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 53 53 53 53 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 40 40 40 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 41 41 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 9 13 54 55 54 55 8 13 8 13 8 13 14 18 40 14 18 40 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 41 41 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 42 43 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 177.666 -4.7386 -2.0447 175.5507 90.5403 -153.5051 -26.6796 -89.7497 26.2049 153.0304 2.1065 -179.6353 -177.5973 0.6609 -179.6128 0.4235 2.8646 -177.0991 17.8181 -163.083 -164.6961 14.4028 1.151 -179.3281 -178.8123 0.7086 179.7025 0.1832 -1.1203 179.3603 178.6846 0.4356 -0.4958 -178.7448 3.4842 -175.1083 -175.6008 5.8067 131.9198 -108.2078 11.9297 -48.8718 71.0006 -168.8619 -35.818 137.5983 142.791 -43.7928 134.6731 -45.3322 -43.9142 136.0805 46.305 -127.4255 -72.6044 113.665 171.5124 -2.2181 6.9438 165.8473 -90.6996 179.9244 -21.1721 82.281 -153.6614 88.505 -33.9568 45.2877 -72.546 164.9923 -63.4753 178.6911 56.2294 -95.3912 147.0868 25.409 65.6707 -51.8513 -173.5291 171.2484 53.7264 -67.9514 162.5063 39.9251 -74.8088 54.1349 -66.2566 174.7194 -54.8363 -175.2277 65.7483 179.6372 59.2458 -59.7782 -54.4728 -175.065 65.9703 54.4851 -66.1071 174.9281 -179.9578 59.45 -59.5148 -66.1589 174.9277 54.3439 -174.9039 66.1828 -54.401 59.4448 -59.4686 179.9476 23.6617 142.7587 113.3332 -116.0802 -6.3168 124.2698 -58.2398 61.7617 -179.588 57.2212 177.2228 -64.1269 48.6406 167.0661 -70.512 178.2767 -63.2978 59.1241 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 5.00e-02 1.00e-07 1.00e-06 345 378 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 31 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00154 0.00229 0.00374 0.00400 0.00544 0.00565 0.00633 0.00675 0.00849 0.00999 0.01131 0.01216 0.01321 0.01431 0.01605 0.01655 0.01681 0.01807 0.01828 0.01898 0.02053 0.02065 0.02082 0.02116 0.02128 0.02134 0.02146 0.02149 0.02153 0.02155 0.02157 0.02160 0.02172 0.02238 0.02304 0.02450 0.02818 0.03132 0.03561 0.03782 0.03974 0.04571 0.05114 0.05264 0.05503 0.05784 0.05837 0.05852 0.05872 0.05920 0.05982 0.06015 0.06031 0.06309 0.06766 0.06963 0.07475 0.07541 0.07963 0.08028 0.08065 0.08593 0.09232 0.09378 0.09499 0.10226 0.11410 0.12983 0.13412 0.13823 0.14509 0.15173 0.15483 0.15591 0.15869 0.15890 0.15971 0.15973 0.15988 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16010 0.16012 0.16015 0.16017 0.16021 0.16024 0.16046 0.16058 0.16100 0.16123 0.16145 0.16164 0.16227 0.16358 0.16615 0.17771 0.19422 0.19769 0.20785 0.21998 0.22009 0.22052 0.22248 0.22609 0.23345 0.23451 0.23682 0.23789 0.24193 0.24637 0.24962 0.26462 0.27819 0.29747 0.29817 0.30024 0.31173 0.32862 0.33259 0.33516 0.33704 0.33719 0.33745 0.33773 0.33861 0.33957 0.34118 0.34185 0.34234 0.34243 0.34254 0.34265 0.34277 0.34302 0.34362 0.34371 0.34374 0.34385 0.34405 0.34529 0.34554 0.34661 0.34692 0.34743 0.34788 0.34992 0.35108 0.35176 0.35239 0.35246 0.35550 0.36288 0.38561 0.39673 0.39954 0.41421 0.41991 0.42270 0.43731 0.44416 0.45198 0.45800 0.46117 0.46349 0.46497 0.46586 0.46791 0.48375 0.50217 0.53204 0.53582 0.68229 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.25089281e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 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 2.66595 2.84688 2.63789 2.66340 2.77531 2.05380 2.63139 2.05277 2.64305 2.63972 2.62118 3.94310 2.75513 2.82756 2.08698 2.05889 2.85151 2.66601 2.88595 2.88962 2.60940 2.06908 2.07089 2.05907 2.07478 2.06858 2.06109 3.47328 3.47420 3.47275 4.44014 2.06927 2.06709 2.06690 2.06918 2.06713 2.06736 2.06701 2.06720 2.06954 2.05268 2.05508 2.47385 1.90527 2.73370 3.06443 2.06847 2.06172 2.06434 1.83546 2.72254 2.06219 2.06854 2.07034 2.65041 2.65711 2.64085 2.05443 2.63749 2.05256 2.64081 2.05344 2.64266 2.05380 2.05299 2.07200 2.10165 2.10931 2.06554 2.08863 2.12870 2.07312 2.11375 2.09631 2.09918 2.09261 2.09137 2.09125 2.10404 2.08679 2.11336 2.07488 2.09322 1.89457 1.91385 1.99407 1.84525 1.84303 1.96442 1.99794 2.19319 2.08907 2.15585 2.13471 1.50347 1.93336 1.73876 1.80934 1.89661 1.94099 1.97199 1.88135 1.88870 1.88149 1.90157 1.91258 2.00775 1.87518 1.87611 1.88612 1.81485 1.82104 1.97849 1.82358 1.97284 2.03145 1.92817 1.90687 1.91107 1.91081 1.91035 1.89626 1.93119 1.91110 1.90434 1.91030 1.91075 1.89579 1.90933 1.91036 1.92912 1.89677 1.90865 1.90929 2.09216 2.09352 2.09747 2.10151 2.08667 2.09484 2.87308 1.80735 1.95188 1.92432 1.93842 1.87119 1.89847 1.91665 1.92435 1.91389 1.98094 1.99622 1.90440 1.85567 1.92798 1.94499 1.90704 1.90937 1.91754 2.09280 2.12172 2.06782 2.10833 2.08167 2.09314 2.10881 2.07889 2.09534 2.09764 2.08931 2.09623 2.09673 2.08922 2.09721 2.08692 2.09788 2.09836 3.10127 2.97120 3.18948 3.07713 -3.13867 -0.02370 -0.01942 3.09555 1.58736 -2.68780 -0.46397 -1.53178 0.47624 2.70007 0.02746 -3.13373 -3.13697 -0.01497 3.14075 -0.00418 0.02642 -3.11851 0.29982 -2.79123 -2.86939 0.32275 0.01987 -3.12922 -3.12511 0.00898 3.13723 0.00316 -0.01197 3.13714 3.12245 0.00054 -0.01157 -3.13348 -0.04848 -3.12694 3.04308 -0.03538 2.06056 -2.18122 -0.05139 -1.01293 1.02848 -3.12488 -0.44749 2.61038 2.63031 -0.59500 2.06207 -1.03466 -1.01714 2.16932 0.68761 -2.37569 -1.39304 1.82685 2.88522 -0.17808 0.12875 2.87354 -1.59900 -3.10057 -0.35579 1.45487 -2.78415 1.43088 -0.68777 0.71432 -1.35384 2.81070 -1.18288 3.03214 0.91350 -1.68325 2.55283 0.42408 1.10652 -0.94057 -3.06933 2.95721 0.91011 -1.21864 2.92103 0.76791 -1.22694 0.96111 -1.14200 3.06634 -0.94565 -3.04875 1.15958 3.11045 1.00734 -1.06751 -0.93559 -3.04270 1.16770 0.96929 -1.13782 3.07258 -3.08863 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-0.00012 -0.00030 -0.00017 -0.00023 0.00172 0.00172 0.00187 0.00000 0.00011 -0.00002 -0.00009 0.00003 -0.00011 0.00043 0.00054 0.00041 0.00013 0.00015 0.00015 0.00009 0.00011 0.00011 -0.00035 -0.00033 -0.00033 -0.00080 -0.00080 -0.00092 -0.00075 -0.00074 -0.00087 -0.00080 -0.00079 -0.00092 -0.00178 -0.00203 0.00045 0.00076 0.00038 0.00069 0.00203 0.00212 0.00216 0.00198 0.00206 0.00211 -0.00081 -0.00082 -0.00082 -0.00027 -0.00028 -0.00028 -0.00011 -0.00010 0.00014 0.00014 0.00006 0.00005 -0.00018 -0.00019 -0.00002 0.00003 -0.00002 0.00003 0.00011 0.00014 0.00012 0.00015 -0.00006 0.00000 -0.00011 -0.00005 0.00001 -0.00005 -0.00002 -0.00008 2.66596 2.84690 2.63786 2.66336 2.77537 2.05380 2.63142 2.05276 2.64303 2.63975 2.62105 3.94312 2.75534 2.82769 2.08698 2.05883 2.85152 2.66590 2.88597 2.88958 2.60940 2.06909 2.07090 2.05905 2.07477 2.06858 2.06106 3.47319 3.47407 3.47285 4.44021 2.06927 2.06706 2.06691 2.06918 2.06711 2.06738 2.06703 2.06723 2.06955 2.05268 2.05508 2.47385 1.90530 2.73380 3.06442 2.06848 2.06169 2.06434 1.83546 2.72255 2.06219 2.06853 2.07033 2.65039 2.65702 2.64083 2.05451 2.63744 2.05266 2.64079 2.05352 2.64266 2.05389 2.05307 2.07186 2.10169 2.10942 2.06550 2.08861 2.12876 2.07312 2.11377 2.09629 2.09920 2.09261 2.09135 2.09125 2.10383 2.08701 2.11319 2.07506 2.09320 1.89459 1.91394 1.99385 1.84531 1.84294 1.96458 1.99769 2.19320 2.08930 2.15592 2.13495 1.50307 1.93322 1.73865 1.80946 1.89662 1.94079 1.97210 1.88137 1.88870 1.88156 1.90156 1.91260 2.00781 1.87507 1.87613 1.88613 1.81478 1.82099 1.97880 1.82369 1.97309 2.03092 1.92799 1.90681 1.91115 1.91084 1.91038 1.89636 1.93115 1.91096 1.90448 1.91038 1.91071 1.89579 1.90916 1.91038 1.92919 1.89684 1.90860 1.90935 2.09217 2.09350 2.09749 2.10151 2.08667 2.09484 2.87230 1.80745 1.95183 1.92408 1.93842 1.87117 1.89841 1.91673 1.92427 1.91397 1.98103 1.99668 1.90445 1.85565 1.92796 1.94498 1.90705 1.90940 1.91755 2.09269 2.12178 2.06788 2.10831 2.08172 2.09311 2.10879 2.07891 2.09535 2.09763 2.08929 2.09627 2.09675 2.08919 2.09723 2.08692 2.09792 2.09832 3.10218 2.97211 3.18945 3.07730 -3.13867 -0.02371 -0.01933 3.09563 1.58631 -2.68873 -0.46478 -1.53292 0.47522 2.69918 0.02743 -3.13377 -3.13691 -0.01491 3.14072 -0.00429 0.02641 -3.11860 0.30018 -2.79074 -2.86905 0.32322 0.01994 -3.12920 -3.12513 0.00893 3.13719 0.00316 -0.01196 3.13719 3.12247 0.00057 -0.01159 -3.13349 -0.04826 -3.12658 3.04315 -0.03516 2.06167 -2.17953 -0.04978 -1.01151 1.03048 -3.12295 -0.44853 2.60924 2.62914 -0.59628 2.06261 -1.03437 -1.01645 2.16976 0.68893 -2.37427 -1.39155 1.82844 2.88662 -0.17658 0.12907 2.87433 -1.59829 -3.10038 -0.35512 1.45545 -2.78364 1.43148 -0.68719 0.71433 -1.35374 2.81078 -1.18292 3.03220 0.91353 -1.68389 2.55232 0.42351 1.10634 -0.94063 -3.06945 2.95691 0.90994 -1.21887 2.92275 0.76963 -1.22507 0.96110 -1.14189 3.06631 -0.94573 -3.04873 1.15948 3.11088 1.00788 -1.06710 -0.93546 -3.04255 1.16785 0.96938 -1.13771 3.07269 -3.08897 1.08713 -0.98566 -1.15780 3.04887 0.94468 -3.05810 1.14858 -0.95561 1.03629 -1.04022 3.13878 0.33493 2.40640 2.08397 -1.94144 0.02776 2.28553 -1.12077 0.97326 3.04163 0.88008 2.97410 -1.24070 0.90600 2.97316 -1.17325 -3.13671 -1.06955 1.06723 -3.08377 0.04779 0.01458 -3.13705 3.08516 -0.07427 -0.01244 3.11132 -0.00565 3.13335 -3.13714 0.00187 0.00133 3.13586 -3.12226 0.01227 -0.00573 -3.13949 3.13846 0.00470 0.00786 -3.14157 -3.12663 0.00712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.008638 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.939673e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 14 14 14 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 18 40 15 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4108 1.5065 1.3959 1.4094 1.4686 1.0868 1.3925 1.0863 1.3986 1.3969 1.3871 2.0866 1.458 1.4963 1.1044 1.0895 1.509 1.4108 1.5272 1.5291 1.3808 1.0949 1.0959 1.0896 1.0979 1.0946 1.0907 1.838 1.8385 1.8377 2.3496 1.095 1.0939 1.0938 1.095 1.0939 1.094 1.0938 1.0939 1.0952 1.0862 1.0875 1.3091 1.0082 1.4466 1.6216 1.0946 1.091 1.0924 0.9713 1.4407 1.0913 1.0946 1.0956 1.4025 1.4061 1.3975 1.0872 1.3957 1.0862 1.3975 1.0866 1.3984 1.0868 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0022|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 13 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 40 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 13 14 18 40 18 40 40 15 16 17 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 41 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 118.717 120.4157 120.8547 118.3466 119.6694 121.9657 118.7809 121.1091 120.1097 120.2744 119.8976 119.8266 119.8199 120.5528 119.5644 121.0869 118.8817 119.9326 108.5508 109.6555 114.2516 105.7253 105.5978 112.5532 114.4736 125.6606 119.6949 123.5213 122.3101 86.1423 110.7735 99.6234 103.6674 108.6678 111.2108 112.9869 107.7933 108.2148 107.8015 108.9522 109.5828 115.0354 107.4398 107.4932 108.0668 103.9833 104.338 113.3593 104.4833 113.0356 116.3937 110.4762 109.2558 109.496 109.4811 109.4549 108.6479 110.649 109.4981 109.1109 109.452 109.4776 108.6206 109.3965 109.4558 110.5303 108.6771 109.3577 109.3942 119.8721 119.9501 120.1764 120.4078 119.5574 120.0253 164.6151 103.5537 111.8346 110.2553 111.0631 107.2113 108.7743 109.8161 110.2569 109.658 113.4993 114.3748 109.1139 106.3222 110.4652 111.4396 109.2651 109.3988 109.8668 119.9084 121.5655 118.4776 120.7986 119.2707 119.9282 120.8261 119.1119 120.0541 120.186 119.7086 120.1052 120.1339 119.7036 120.1613 119.5718 120.1995 120.2272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A113 A114 A115 7 41 7 35 42 35 22 44 22 55 14 55 -1 -1 -2 177.69 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2373 182.7439 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 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 53 53 7 7 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 18 18 18 40 40 40 12 12 12 14 14 14 40 40 40 12 14 18 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 13 13 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 40 40 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 53 53 53 53 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 40 40 40 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 41 41 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 9 13 54 55 54 55 8 13 8 13 8 13 14 18 40 14 18 40 15 16 17 15 16 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-65.4319 175.6881 -54.1815 -174.6807 66.4393 178.2154 57.7162 -61.1637 -53.6056 -174.3337 66.9046 55.536 -65.1921 176.0461 -176.9653 62.3066 -56.4551 -66.2912 174.7331 54.1793 -175.1731 65.8512 -54.7026 59.421 -59.5547 179.8914 19.2918 137.9924 119.377 -111.2801 1.5687 130.9116 -64.3318 55.642 174.149 50.3115 170.2853 -71.2078 51.956 170.3962 -67.1755 -179.7046 -61.2644 61.1639 -176.6806 2.7438 0.8277 -179.7478 176.763 -4.2582 -0.7021 178.2767 -0.3226 179.5261 -179.7433 0.1054 0.0698 179.6634 -178.8994 0.6942 -0.3252 -179.8798 179.8267 0.2721 0.4499 -179.9957 -179.1418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 7 8 9 12 13 14 18 23 27 31 36 38 43 49 53 54 55 56 58 60 5 6 10 11 15 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 40 42 45 46 47 48 50 51 52 57 59 61 62 63 22 41 44 6-31G* 35 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 63 63 63 1.00e+00 60 T Grimme-D3 -0.0765663292 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548.195911 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3.42445 43.65309 43.77282 43.99294 87.92669 8.1190 0.0336 -5.3751 9.7371 -50.4489 -164.0107 -167.2744 -5.7714 -9.9410 -1.0688 76.7958 -36.7660 -40.0297 -5.7714 -9.9410 -1.0688 88.5358 -54.3156 -76.7290 -36.3974 -2.5215 -225.1922 23.8902 12.0284 -14.8811 -21.1621 -6987.5876 -5352.3510 -2043.2952 181.8467 -994.8627 -53.5177 62.9941 -251.0217 -21.3077 -2638.0127 -1603.3526 -1285.0531 -167.6489 -14.9295 109.8817 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 0 0 0 0 0 0 0 548.195911 AuxInfo=1/0/N:14,18,43,60,56,58,36,4,54,55,3,38,7,9,53,2,1,8,12,13,41,40;23,27,31,22;49,44;35/E:(1,2)(5,6)(9,10);(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,21.3,22.2;;;/rA:63nC3C3C3C3HHC3C3CHHC3CCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s13;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.7156,-2.4245,1.1799;.5118,-2.1707,.4895;-.1969,-3.2656,-.0448;1.4618,-4.8048,.8007;-1.1255,-3.0782,-.5774;1.8349,-5.8181,.919;.0157,-.7931,.3754;.8726,.2707,.616;2.4779,-1.2606,1.7577;2.134,-1.0951,2.7941;3.5342,-1.5162,1.8344;2.2493,.0473,1.0407;3.3458,.8867,.7516;3.2093,2.2502,.0775;4.1761,2.5246,-.3571;2.9359,3.0253,.8024;2.4638,2.2593,-.7171;4.6746,.7827,1.5011;4.6886,1.5279,2.3072;5.4989,1.0197,.8209;4.8761,-.1904,1.9506;-4.2401,.1193,-.4719;-5.0264,1.0631,.8952;-6.0607,1.3166,.6403;-4.459,1.9813,1.0727;-5.0133,.4618,1.8087;-4.4614,1.2,-1.9426;-5.5149,1.4707,-2.0678;-4.1112,.6761,-2.8367;-3.8644,2.1076,-1.8132;-5.3791,-1.293,-.7638;-5.3753,-1.9496,.1111;-5.0365,-1.864,-1.6317;-6.3979,-.9339,-.9438;-1.9912,-.4209,-.0579;.2764,-4.5674,.0973;-.279,-5.3963,-.3319;2.1731,-3.7329,1.3452;3.0992,-3.9131,1.8862;3.5376,.0958,-.3639;3.9345,-.3925,-1.5119;4.7865,.1123,-1.7014;4.2012,-1.8119,-1.4295;6.0833,1.0835,-1.7694;5.0363,-2.0166,-.7521;3.2949,-2.2894,-1.0541;4.426,-2.1861,-2.4309;6.9255,.6021,-1.8188;6.0376,2.0635,-2.8244;5.0806,2.5782,-2.7236;6.8508,2.7873,-2.7099;6.095,1.5921,-3.8117;.3403,1.6653,.5124;.3457,2.5014,1.6385;-.2209,2.1521,-.6814;-.2093,3.7826,1.5811;.7801,2.1395,2.5671;-.7735,3.4323,-.7419;-.2052,1.5239,-1.5673;-.7739,4.2511,.3917;-.2024,4.4126,2.4664;-1.1975,3.7923,-1.6757;-1.2037,5.2479,.3463;/R:/0/N:14,18,43,23,27,31,60,56,58,4,36,54,55,38,3,9,53,1,2,12,8,7,13,35,41,22,40;49,44/E:(1,2)(4,5,6)(8,9)(12,13);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.3,26.4,27.2; 0.1814812 0.0882670 0.0690351 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 507 507 507 507 507 MxSgAt= 63 MxSgA2= 63. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 506 506 MxSgAt= 63 MxSgA2= 63. 1 3.19424719e+00 1.32101811e-02 -2.11471870e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 6 6 6 6 1 1 6 6 6 1 1 6 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 1 8 1 6 8 1 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000034769 0.000083086 0.000024179 0.000893380 0.001010209 0.000121785 -0.000371575 -0.000335971 -0.000181620 0.000138057 0.000198462 0.000087307 0.000008179 0.000030908 0.000256136 -0.000018433 0.000032016 0.000050136 -0.002214708 -0.002825041 -0.001027383 -0.007249221 0.018518560 0.001880626 -0.000125882 0.000096563 0.000139645 -0.000073569 0.000046092 -0.000000348 0.000002957 0.000123596 -0.000249688 0.001618711 0.002312720 0.002730403 -0.000361807 0.001598199 0.000139093 0.000571068 -0.000269974 -0.000465947 0.000432942 -0.000379419 0.000072829 -0.001476123 -0.000670270 0.000390796 -0.000872905 0.000511232 0.000986123 -0.000121306 -0.000756020 -0.000583417 -0.000294850 0.000027289 -0.000026100 -0.000110989 0.000035151 -0.000141562 0.000170708 0.000138325 0.000220590 0.000161089 -0.001278016 0.000825147 0.000176743 0.000133204 -0.000047056 -0.000045454 -0.000003159 -0.000013137 0.000204865 0.000044791 0.000168945 0.000136728 -0.000044760 -0.000054607 0.000233623 -0.000099749 0.000100655 0.000015371 0.000005282 0.000001446 -0.000028102 -0.000039643 0.000010918 0.000056460 0.000153366 -0.000067636 -0.000263289 0.000295715 -0.000120154 0.000074580 0.000090578 -0.000118477 0.000010882 0.000070817 0.000046590 0.000013228 -0.000049523 -0.000023164 -0.005461740 -0.004755546 0.001425950 -0.000078945 0.000326809 -0.000219573 0.000000815 0.000064305 0.000017753 0.000128787 -0.000206321 0.000114783 -0.000027120 -0.000012721 0.000025323 -0.000034970 -0.000870983 -0.001460925 -0.000374214 0.000268706 0.000934435 0.000444873 0.000197077 -0.000017078 0.000017896 0.000143507 0.000303179 -0.000137216 -0.000230565 -0.000040504 -0.000095152 -0.000060566 0.000044305 0.000065325 -0.000024545 -0.000069592 -0.000029316 0.000017051 0.000083637 0.000205833 0.000091150 0.000132470 -0.000207116 0.000183479 -0.000133376 -0.000010973 -0.000007552 0.000023588 0.000069564 -0.000068211 -0.000016002 -0.000065672 -0.000028208 0.000017707 0.015472608 -0.033514538 -0.004578810 0.005695087 0.000126751 0.008714686 -0.004807470 0.004961233 -0.009959005 0.002145490 0.006356352 0.008002594 -0.004756148 0.002495670 -0.006626347 -0.007272064 0.001997639 -0.007373463 0.005719255 0.008246842 0.005253219 -0.004369043 0.011795557 0.001319145 -0.002069042 -0.005379272 -0.006437038 0.005289747 -0.002964083 0.005791061 0.003214797 -0.007953630 -0.000405173 0.033514538 0.003945020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.11143006205 -1563.11161015275 -0.000180090704 -1563.11161201779 -0.000001865039 -1563.11161234967 -0.000000331880 -1563.11161244382 -0.000000094149 -1563.11161245635 -0.000000012530 -1563.11161245775 -0.000000001399 -1563.11161245788 -0.000000000126 -1563.11161246 8 1.465008280510e+03 -9.829478631432e+03 3.684041615354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 837116 IEndB= 837116 NGot= 5502926848 MDV= 5502375215 LenX= 5502375215 LenY= 5502106373 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT57143.700S Wed Jul 5 16:52:17 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C H H C C C H H C C C H H H C H H H P C H H H C H H H C H H H Au C H C H H O H C O H H H H C H H H C C C C H C H C H H H 0.096666 0.095013 -0.199469 -0.136067 0.184373 0.151555 -0.150160 -0.048224 -0.425986 0.215773 0.180738 0.140414 -0.192851 -0.478555 0.164896 0.180726 0.181066 -0.470640 0.181001 0.170367 0.167566 0.644104 -0.656795 0.199284 0.214750 0.215357 -0.654950 0.200363 0.213110 0.211737 -0.655726 0.214700 0.213146 0.198200 -0.258991 -0.149214 0.150184 -0.192198 0.146656 0.361813 -0.662822 0.491816 -0.248686 -0.653310 0.177933 0.205023 0.192388 0.450113 -0.214385 0.184231 0.177557 0.171695 0.108405 -0.180618 -0.173983 -0.144422 0.145957 -0.155803 0.202353 -0.139655 0.147685 0.149506 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Gaussian 09 GINC-KIMIK6011 EGARCIA opt freq EM64L-G09RevD.01 5-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP genecp EmpiricalDispersion=GD3 nosymm scf=(xqc,maxcyc=512) gfinputgfprint 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 0 0 0 0 0 0 0 548.195911 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nproc=20 Mem=41GB Chk=Ph-TS4-10.chk #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geo 1/5=1,8=9,10=4,11=1,14=-1,18=120,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2201,71=2,72=9,74=-5,116=-2,124=31,140=1/1,2,3 4/5=1/1 5/5=2,7=512,8=3,13=1,38=6,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=9,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/5=1,8=9,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq Redundant internal coordinates found in file. B A 13 40 B A 40 41 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 12 12 12 12 1 1 12 12 12 1 1 12 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 14 14 14 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 18 40 15 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4108 1.5065 1.3959 1.4094 1.4686 1.0868 1.3925 1.0863 1.3986 1.3969 1.3871 2.0866 1.458 1.4963 1.1044 1.0895 1.509 1.4108 1.5272 1.5291 1.3808 1.0949 1.0959 1.0896 1.0979 1.0946 1.0907 1.838 1.8385 1.8377 2.3496 1.095 1.0939 1.0938 1.095 1.0939 1.094 1.0938 1.0939 1.0952 1.0862 1.0875 1.3091 1.0082 1.4466 1.6216 1.0946 1.091 1.0924 0.9713 1.4407 1.0913 1.0946 1.0956 1.4025 1.4061 1.3975 1.0872 1.3957 1.0862 1.3975 1.0866 1.3984 1.0868 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 13 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 40 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 13 14 18 40 18 40 40 15 16 17 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 41 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 118.717 120.4157 120.8547 118.3466 119.6694 121.9657 118.7809 121.1091 120.1097 120.2744 119.8976 119.8266 119.8199 120.5528 119.5644 121.0869 118.8817 119.9326 108.5508 109.6555 114.2516 105.7253 105.5978 112.5532 114.4736 125.6606 119.6949 123.5213 122.3101 86.1423 110.7735 99.6234 103.6674 108.6678 111.2108 112.9869 107.7933 108.2148 107.8015 108.9522 109.5828 115.0354 107.4398 107.4932 108.0668 103.9833 104.338 113.3593 104.4833 113.0356 116.3937 110.4762 109.2558 109.496 109.4811 109.4549 108.6479 110.649 109.4981 109.1109 109.452 109.4776 108.6206 109.3965 109.4558 110.5303 108.6771 109.3577 109.3942 119.8721 119.9501 120.1764 120.4078 119.5574 120.0253 164.6151 103.5537 111.8346 110.2553 111.0631 107.2113 108.7743 109.8161 110.2569 109.658 113.4993 114.3748 109.1139 106.3222 110.4652 111.4396 109.2651 109.3988 109.8668 119.9084 121.5655 118.4776 120.7986 119.2707 119.9282 120.8261 119.1119 120.0541 120.186 119.7086 120.1052 120.1339 119.7036 120.1613 119.5718 120.1995 120.2272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A113 A114 A115 A116 7 41 7 41 35 42 35 42 22 44 22 44 55 14 55 14 -1 -1 -2 -2 177.69 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2373 182.7439 176.3065 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 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 53 53 7 7 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 18 18 18 40 40 40 12 12 12 14 14 14 40 40 40 12 14 18 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 13 13 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 40 40 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 53 53 53 53 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 40 40 40 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 41 41 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 9 13 54 55 54 55 8 13 8 13 8 13 14 18 40 14 18 40 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 41 41 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 42 43 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 -179.8325 -1.3576 -1.113 177.3619 90.949 -153.9997 -26.5835 -87.7648 27.2866 154.7028 1.5732 -179.5495 -179.7349 -0.8576 179.9519 -0.2397 1.5139 -178.6776 17.1785 -159.9259 -164.4037 18.492 1.1387 -179.2912 -179.0554 0.5147 179.7499 0.1808 -0.6857 179.7452 178.9031 0.0311 -0.6629 -179.5349 -2.7776 -179.1605 174.3555 -2.0273 118.0615 -124.9747 -2.9443 -58.0365 58.9273 -179.0423 -25.6393 149.5637 150.7059 -34.091 118.1478 -59.2816 -58.2778 124.2928 39.3971 -136.1169 -79.8151 104.6709 165.3107 -10.2033 7.377 164.6415 -91.6158 -177.6496 -20.3851 83.3577 -159.52 81.9831 -39.4063 40.9275 -77.5693 161.0412 -67.7741 173.729 52.3396 -96.4434 146.2665 24.2979 63.3992 -53.891 -175.8595 169.4356 52.1454 -69.8231 167.3626 43.9978 -70.2983 55.0673 -65.4319 175.6881 -54.1815 -174.6807 66.4393 178.2154 57.7162 -61.1637 -53.6056 -174.3337 66.9046 55.536 -65.1921 176.0461 -176.9653 62.3066 -56.4551 -66.2912 174.7331 54.1793 -175.1731 65.8512 -54.7026 59.421 -59.5547 179.8914 19.2918 137.9924 119.377 -111.2801 1.5687 130.9116 -64.3318 55.642 174.149 50.3115 170.2853 -71.2078 51.956 170.3962 -67.1755 -179.7046 -61.2644 61.1639 -176.6806 2.7438 0.8277 -179.7478 176.763 -4.2582 -0.7021 178.2767 -0.3226 179.5261 -179.7433 0.1054 0.0698 179.6634 -178.8994 0.6942 -0.3252 -179.8798 179.8267 0.2721 0.4499 -179.9957 -179.1418 0.4126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 345 378 Berny optimization. saddle point Step number 3 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03543 0.00042 0.00094 0.00129 0.00135 0.00160 0.00203 0.00212 0.00289 0.00349 0.00373 0.00462 0.00552 0.00659 0.00999 0.01048 0.01279 0.01399 0.01421 0.01543 0.01641 0.01703 0.01723 0.01752 0.01775 0.01828 0.01846 0.01889 0.01987 0.02153 0.02230 0.02259 0.02287 0.02350 0.02458 0.02515 0.02589 0.02638 0.02695 0.02732 0.02776 0.02828 0.02850 0.02974 0.03182 0.03444 0.03569 0.03915 0.03969 0.04042 0.04160 0.04210 0.04244 0.04426 0.04584 0.04749 0.04782 0.04950 0.05051 0.05298 0.05537 0.06205 0.06524 0.06594 0.06657 0.06712 0.06881 0.07448 0.08181 0.08300 0.09643 0.10072 0.10150 0.10295 0.10501 0.11099 0.11203 0.11395 0.11423 0.11620 0.11652 0.11671 0.11901 0.12037 0.12270 0.12474 0.12493 0.12551 0.12664 0.12761 0.12865 0.12953 0.13315 0.13653 0.13779 0.13884 0.14277 0.14440 0.14615 0.15184 0.15252 0.15336 0.16006 0.16253 0.17146 0.17851 0.18146 0.18388 0.18596 0.18658 0.18696 0.19158 0.19228 0.19332 0.19393 0.19485 0.19546 0.19610 0.19791 0.20463 0.21505 0.21570 0.22043 0.25256 0.25668 0.27462 0.28344 0.29056 0.29812 0.30112 0.30999 0.31427 0.31608 0.32351 0.33124 0.33436 0.33672 0.33695 0.33893 0.33963 0.34151 0.34210 0.34224 0.34300 0.34408 0.34480 0.34510 0.34528 0.34573 0.34974 0.35002 0.35042 0.35061 0.35091 0.35277 0.35520 0.35758 0.35844 0.35906 0.36033 0.36043 0.36070 0.36224 0.36301 0.36326 0.36341 0.36573 0.37175 0.39917 0.40098 0.41543 0.41703 0.42381 0.45856 0.46512 0.46658 0.46781 0.48728 0.50410 0.50667 0.50782 0.52460 0.75121 1.378649972e-11 -1.13031082e-08 Linear search 1 2 0.00034374 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 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 2.66604 2.84750 2.63781 2.66310 2.77645 2.05384 2.63168 2.05277 2.64290 2.63984 2.61962 3.94311 2.75841 2.82720 2.08686 2.05879 2.85166 2.66226 2.88611 2.88910 2.61084 2.06908 2.07091 2.05909 2.07477 2.06869 2.06105 3.47330 3.47417 3.47282 4.44017 2.06927 2.06707 2.06688 2.06921 2.06713 2.06738 2.06702 2.06719 2.06954 2.05272 2.05510 2.44998 1.90719 2.73508 3.05458 2.06831 2.06142 2.06401 1.83549 2.72300 2.06215 2.06841 2.07023 2.65059 2.65716 2.64078 2.05446 2.63749 2.05257 2.64084 2.05347 2.64263 2.05384 2.05301 2.07137 2.10180 2.10982 2.06531 2.08849 2.12906 2.07317 2.11388 2.09613 2.09933 2.09271 2.09112 2.09046 2.10323 2.08829 2.11234 2.07704 2.09203 1.89471 1.91443 1.99149 1.84602 1.84330 1.96546 1.99567 2.19224 2.09226 2.15572 2.13670 1.50338 1.93363 1.73490 1.80733 1.89751 1.93999 1.97222 1.88120 1.88895 1.88128 1.90191 1.91281 2.00781 1.87451 1.87633 1.88588 1.81447 1.82073 1.97872 1.82370 1.97373 2.03085 1.92786 1.90685 1.91123 1.91083 1.91038 1.89638 1.93125 1.91109 1.90434 1.91037 1.91061 1.89580 1.90902 1.91040 1.92926 1.89685 1.90862 1.90938 2.09227 2.09339 2.09750 2.10161 2.08656 2.09484 2.87032 1.81303 1.95301 1.92522 1.93776 1.87086 1.89699 1.91725 1.92528 1.91479 1.98081 1.99742 1.90483 1.85556 1.92749 1.94479 1.90722 1.90971 1.91781 2.09270 2.12215 2.06755 2.10849 2.08162 2.09303 2.10894 2.07892 2.09518 2.09767 2.08926 2.09625 2.09680 2.08911 2.09725 2.08681 2.09795 2.09840 3.10286 2.97541 3.19033 3.08058 -3.13999 -0.02538 -0.01965 3.09496 1.57974 -2.69412 -0.47045 -1.54049 0.46883 2.69250 0.02752 -3.13393 -3.13580 -0.01406 3.14089 -0.00403 0.02694 -3.11798 0.30471 -2.78396 -2.86488 0.32964 0.01997 -3.12923 -3.12500 0.00899 3.13707 0.00310 -0.01223 3.13698 3.12253 0.00089 -0.01138 -3.13302 -0.04752 -3.12507 3.04160 -0.03595 2.06060 -2.18050 -0.04990 -1.00958 1.03251 -3.12007 -0.45668 2.60085 2.62033 -0.60533 2.06989 -1.02819 -1.00843 2.17668 0.69912 -2.36366 -1.38041 1.84000 2.89625 -0.16652 0.13131 2.88305 -1.59175 -3.09862 -0.34688 1.46150 -2.78220 1.43304 -0.68476 0.70965 -1.35829 2.80710 -1.18364 3.03160 0.91381 -1.68470 2.55187 0.42321 1.11111 -0.93551 -3.06416 2.95661 0.90999 -1.21866 2.91980 0.76694 -1.22628 0.96111 -1.14181 3.06629 -0.94553 -3.04846 1.15965 3.11141 1.00848 -1.06659 -0.93424 -3.04146 1.16893 0.97021 -1.13701 3.07338 -3.08780 1.08816 -0.98463 -1.15945 3.04728 0.94300 -3.05931 1.14743 -0.95686 1.03428 -1.04216 3.13674 0.33402 2.41074 2.08344 -1.94231 0.02051 2.27795 -1.11797 0.97612 3.04454 0.89115 2.98523 -1.22953 0.90666 2.97373 -1.17281 -3.13542 -1.06836 1.06829 -3.08430 0.04723 0.01514 -3.13652 3.08558 -0.07439 -0.01311 3.11010 -0.00576 3.13320 -3.13722 0.00174 0.00166 3.13589 -3.12138 0.01285 -0.00598 -3.13952 3.13826 0.00472 0.00800 3.14153 -3.12620 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00066 -0.00076 0.00012 0.00006 0.00027 0.00021 0.00022 0.00021 0.00022 0.00012 0.00011 0.00012 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66604 2.84750 2.63781 2.66310 2.77645 2.05384 2.63168 2.05277 2.64290 2.63984 2.61962 3.94311 2.75843 2.82719 2.08686 2.05877 2.85165 2.66226 2.88611 2.88910 2.61077 2.06907 2.07091 2.05909 2.07477 2.06869 2.06105 3.47330 3.47417 3.47282 4.44017 2.06927 2.06707 2.06688 2.06921 2.06713 2.06738 2.06702 2.06719 2.06954 2.05272 2.05510 2.45001 1.90719 2.73508 3.05460 2.06832 2.06141 2.06401 1.83549 2.72300 2.06215 2.06841 2.07023 2.65059 2.65716 2.64078 2.05446 2.63749 2.05257 2.64084 2.05347 2.64263 2.05384 2.05301 2.07135 2.10181 2.10983 2.06531 2.08849 2.12906 2.07318 2.11387 2.09613 2.09933 2.09271 2.09112 2.09045 2.10322 2.08831 2.11232 2.07706 2.09203 1.89470 1.91446 1.99147 1.84601 1.84327 1.96551 1.99563 2.19223 2.09231 2.15570 2.13673 1.50343 1.93363 1.73493 1.80722 1.89752 1.93998 1.97222 1.88121 1.88895 1.88127 1.90196 1.91277 2.00782 1.87452 1.87634 1.88584 1.81446 1.82073 1.97873 1.82370 1.97373 2.03084 1.92786 1.90685 1.91123 1.91083 1.91038 1.89638 1.93124 1.91109 1.90435 1.91037 1.91061 1.89580 1.90902 1.91040 1.92926 1.89685 1.90862 1.90938 2.09227 2.09339 2.09750 2.10160 2.08657 2.09485 2.87030 1.81303 1.95289 1.92519 1.93776 1.87086 1.89699 1.91724 1.92528 1.91479 1.98081 1.99739 1.90483 1.85556 1.92749 1.94479 1.90722 1.90972 1.91781 2.09269 2.12216 2.06754 2.10850 2.08162 2.09303 2.10894 2.07892 2.09518 2.09767 2.08926 2.09625 2.09680 2.08910 2.09725 2.08681 2.09795 2.09840 3.10288 2.97551 3.19031 3.08062 -3.13999 -0.02539 -0.01966 3.09495 1.57957 -2.69430 -0.47055 -1.54067 0.46865 2.69240 0.02752 -3.13393 -3.13580 -0.01407 3.14089 -0.00403 0.02695 -3.11797 0.30475 -2.78394 -2.86485 0.32964 0.01997 -3.12923 -3.12499 0.00900 3.13707 0.00310 -0.01223 3.13698 3.12253 0.00089 -0.01138 -3.13302 -0.04746 -3.12505 3.04169 -0.03590 2.06065 -2.18043 -0.04984 -1.00955 1.03256 -3.12004 -0.45686 2.60066 2.62019 -0.60548 2.06994 -1.02815 -1.00841 2.17669 0.69932 -2.36345 -1.38016 1.84025 2.89651 -0.16626 0.13151 2.88328 -1.59162 -3.09844 -0.34666 1.46162 -2.78226 1.43298 -0.68480 0.70956 -1.35839 2.80701 -1.18362 3.03161 0.91383 -1.68437 2.55218 0.42359 1.11146 -0.93518 -3.06376 2.95694 0.91030 -1.21828 2.92018 0.76734 -1.22586 0.96109 -1.14184 3.06627 -0.94555 -3.04847 1.15963 3.11140 1.00847 -1.06661 -0.93427 -3.04148 1.16890 0.97018 -1.13704 3.07335 -3.08784 1.08813 -0.98467 -1.15944 3.04730 0.94302 -3.05929 1.14745 -0.95684 1.03431 -1.04214 3.13676 0.33336 2.40998 2.08356 -1.94225 0.02079 2.27816 -1.11774 0.97633 3.04476 0.89127 2.98534 -1.22942 0.90669 2.97375 -1.17279 -3.13542 -1.06836 1.06829 -3.08429 0.04723 0.01514 -3.13652 3.08558 -0.07440 -0.01311 3.11009 -0.00576 3.13320 -3.13721 0.00175 0.00167 3.13589 -3.12137 0.01286 -0.00598 -3.13952 3.13826 0.00472 0.00800 3.14153 -3.12620 0.00734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001600 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.644661e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 14 14 14 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 18 40 15 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4108 1.5068 1.3959 1.4093 1.4692 1.0868 1.3926 1.0863 1.3986 1.3969 1.3862 2.0866 1.4597 1.4961 1.1043 1.0895 1.509 1.4088 1.5273 1.5288 1.3816 1.0949 1.0959 1.0896 1.0979 1.0947 1.0907 1.838 1.8385 1.8377 2.3496 1.095 1.0938 1.0937 1.095 1.0939 1.094 1.0938 1.0939 1.0952 1.0863 1.0875 1.2965 1.0092 1.4473 1.6164 1.0945 1.0909 1.0922 0.9713 1.4409 1.0912 1.0946 1.0955 1.4026 1.4061 1.3974 1.0872 1.3957 1.0862 1.3975 1.0867 1.3984 1.0868 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 13 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 40 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 13 14 18 40 18 40 40 15 16 17 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 41 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 118.6807 120.4243 120.8835 118.3335 119.6618 121.9859 118.7841 121.1161 120.0995 120.2825 119.9036 119.8124 119.7743 120.5064 119.6502 121.0284 119.0059 119.8642 108.5587 109.6886 114.1042 105.769 105.6135 112.6125 114.3435 125.6059 119.8776 123.5135 122.4242 86.1374 110.7888 99.4024 103.5524 108.7191 111.1535 113.0 107.7848 108.2286 107.7893 108.9714 109.5959 115.0391 107.4016 107.5055 108.0527 103.9612 104.3204 113.3724 104.4904 113.0862 116.359 110.4582 109.2546 109.5055 109.4824 109.4567 108.6548 110.6523 109.4975 109.1108 109.4559 109.47 108.6216 109.3787 109.4577 110.5385 108.6815 109.3556 109.3994 119.8781 119.9423 120.1781 120.4132 119.5513 120.0257 164.4571 103.8792 111.8995 110.3069 111.0258 107.1926 108.6894 109.8502 110.3103 109.7093 113.4918 114.4435 109.1386 106.316 110.4371 111.4281 109.2758 109.4185 109.8824 119.9027 121.5901 118.4616 120.8078 119.2679 119.9218 120.8334 119.1133 120.0449 120.1874 119.7059 120.1065 120.138 119.697 120.1637 119.5654 120.2035 120.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A113 A114 A115 7 41 7 35 42 35 22 44 22 55 14 55 -1 -1 -2 177.7806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.4783 182.7927 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 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 53 53 7 7 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 18 18 18 40 40 40 12 12 12 14 14 14 40 40 40 12 14 18 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 13 13 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 40 40 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 53 53 53 53 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 40 40 40 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 41 41 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 9 13 54 55 54 55 8 13 8 13 8 13 14 18 40 14 18 40 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 41 41 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 42 43 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 -179.9082 -1.4539 -1.126 177.3283 90.5127 -154.3619 -26.9546 -88.2637 26.8617 154.269 1.5766 -179.561 -179.6683 -0.8059 179.9598 -0.2308 1.5434 -178.6472 17.4585 -159.5089 -164.1456 18.887 1.1439 -179.2916 -179.0491 0.5153 179.7409 0.1775 -0.7009 179.7357 178.908 0.051 -0.6518 -179.5088 -2.7227 -179.0536 174.2709 -2.06 118.0635 -124.9334 -2.8589 -57.8444 59.1587 -178.7667 -26.166 149.0175 150.1337 -34.6828 118.596 -58.9112 -57.7785 124.7143 40.0568 -135.4276 -79.0915 105.4242 165.9432 -9.5412 7.5235 165.1868 -91.2006 -177.538 -19.8748 83.7379 -159.4083 82.1072 -39.2336 40.66 -77.8244 160.8347 -67.8174 173.6981 52.3573 -96.5259 146.2112 24.2484 63.6621 -53.6007 -175.5636 169.4013 52.1385 -69.8243 167.292 43.9425 -70.2609 55.0677 -65.4212 175.6855 -54.1748 -174.6637 66.443 178.2708 57.7819 -61.1114 -53.5278 -174.2626 66.9748 55.5891 -65.1457 176.0918 -176.918 62.3472 -56.4153 -66.4318 174.5966 54.0298 -175.2857 65.7427 -54.8241 59.2601 -59.7115 179.7218 19.138 138.1252 119.3722 -111.2863 1.1754 130.5169 -64.0547 55.9274 174.4392 51.0591 171.0412 -70.447 51.948 170.3824 -67.197 -179.6466 -61.2122 61.2084 -176.7172 2.7061 0.8676 -179.7092 176.791 -4.2623 -0.751 178.1958 -0.3299 179.5194 -179.7493 0.0999 0.0953 179.6733 -178.8418 0.7363 -0.3425 -179.881 179.8089 0.2704 0.4581 179.9965 -179.1179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 7 8 9 12 13 14 18 23 27 31 36 38 43 49 53 54 55 56 58 60 5 6 10 11 15 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 40 42 45 46 47 48 50 51 52 57 59 61 62 63 22 41 44 6-31G* 35 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 63 63 63 1.00e+00 60 T Grimme-D3 -0.0770612233 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.1814812 0.0882670 0.0690351 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 0 0 0 0 0 0 0 548.195911 AuxInfo=1/0/N:14,18,43,60,56,58,36,4,54,55,3,38,7,9,53,2,1,8,12,13,41,40;23,27,31,22;49,44;35/E:(1,2)(5,6)(9,10);(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,21.3,22.2;;;/rA:63nC3C3C3C3HHC3C3CHHC3CCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s13;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.7147,-2.4186,1.1872;.5169,-2.1645,.4866;-.1847,-3.2589,-.0576;1.4686,-4.7982,.7986;-1.1088,-3.0716,-.5982;1.8422,-5.8112,.9174;.0192,-.7868,.3729;.8739,.2764,.6196;2.4702,-1.2543,1.7741;2.1113,-1.0861,2.8048;3.5252,-1.5101,1.8659;2.2506,.051,1.0495;3.3479,.885,.7578;3.2153,2.2462,.078;4.182,2.5162,-.3594;2.9458,3.0247,.8008;2.468,2.2551,-.7149;4.6799,.7768,1.5004;4.701,1.5224,2.3061;5.5017,1.0109,.8161;4.8805,-.1968,1.949;-4.2376,.1151,-.4805;-5.0284,1.0561,.8859;-6.0636,1.3052,.6301;-4.4648,1.9767,1.0633;-5.0134,.4552,1.7997;-4.4629,1.195,-1.9512;-5.5173,1.4626,-2.076;-4.1114,.672,-2.8454;-3.8687,2.1044,-1.8221;-5.3713,-1.3016,-.7723;-5.3633,-1.9589,.1019;-5.0277,-1.8703,-1.6414;-6.3919,-.9466,-.9502;-1.9873,-.418,-.0649;.2895,-4.5605,.0849;-.2607,-5.3889,-.3521;2.173,-3.7266,1.3527;3.0944,-3.9068,1.9015;3.5341,.0925,-.3584;3.9244,-.3901,-1.4966;4.7768,.1131,-1.6934;4.1867,-1.8113,-1.4191;6.0717,1.0767,-1.7811;5.0187,-2.0206,-.7395;3.2775,-2.2873,-1.049;4.4139,-2.1806,-2.4216;6.9118,.5922,-1.8361;6.0185,2.052,-2.8404;5.0647,2.5708,-2.7319;6.8357,2.773,-2.7375;6.064,1.5756,-3.8258;.3436,1.6718,.5197;.3553,2.5066,1.6468;-.2203,2.162,-.6714;-.197,3.7892,1.5933;.7924,2.1426,2.5733;-.7703,3.4434,-.7281;-.2083,1.5356,-1.5587;-.765,4.2607,.4067;-.1853,4.4179,2.4794;-1.1966,3.8057,-1.66;-1.1927,5.2584,.3642;/R:/0/N:14,18,43,23,27,31,60,56,58,4,36,54,55,38,3,9,53,1,2,12,8,7,13,35,41,22,40;49,44/E:(1,2)(4,5,6)(8,9)(12,13);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.3,26.4,27.2; 0.1813133 0.0883816 0.0691754 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 506 506 MxSgAt= 63 MxSgA2= 63. -10.24433 -10.21868 -10.21223 -10.21040 -10.20864 -10.20663 -10.20465 -10.20440 -10.20016 -10.19854 -10.19700 -10.19652 -10.19633 -10.19589 -10.19583 -10.19492 -10.19470 -10.19366 -10.19344 -10.19324 -10.18943 -10.18321 -6.59881 -4.76043 -4.76042 -4.75777 -4.16276 -2.35019 -2.33073 -2.32916 -1.07947 -1.05680 -0.89421 -0.86772 -0.85292 -0.80915 -0.79238 -0.78983 -0.76836 -0.75359 -0.74144 -0.72377 -0.72156 -0.71510 -0.71449 -0.71259 -0.70325 -0.66688 -0.63767 -0.61521 -0.60769 -0.59509 -0.58552 -0.57013 -0.56443 -0.53989 -0.53658 -0.52502 -0.51832 -0.49893 -0.49238 -0.47550 -0.47276 -0.46727 -0.46700 -0.46321 -0.46130 -0.45498 -0.45225 -0.45032 -0.44996 -0.44962 -0.44655 -0.44185 -0.42832 -0.42417 -0.42366 -0.42119 -0.41695 -0.40961 -0.40895 -0.40528 -0.40044 -0.39509 -0.39045 -0.38004 -0.37833 -0.37571 -0.36642 -0.36521 -0.36472 -0.35859 -0.35770 -0.35363 -0.35025 -0.34420 -0.33391 -0.32035 -0.31531 -0.30548 -0.30426 -0.30231 -0.28162 -0.27851 -0.26558 -0.26169 -0.25934 -0.24735 -0.22266 -0.09448 -0.03173 -0.02362 -0.01941 -0.01507 -0.00713 -0.00482 -0.00183 0.02087 0.03755 0.04830 0.04977 0.05618 0.06665 0.07994 0.09168 0.09293 0.09669 0.09736 0.10198 0.10553 0.10665 0.11587 0.11701 0.12178 0.12628 0.12820 0.13055 0.13496 0.14033 0.14367 0.14720 0.15020 0.15356 0.15511 0.15602 0.15776 0.16070 0.16164 0.16353 0.16773 0.16899 0.17038 0.17225 0.17517 0.17823 0.18384 0.18669 0.18920 0.19051 0.19184 0.19762 0.20317 0.21270 0.21776 0.22045 0.23021 0.23414 0.24052 0.24461 0.24824 0.25026 0.25500 0.25994 0.26707 0.28521 0.29255 0.30255 0.30773 0.31438 0.31799 0.32906 0.33423 0.34669 0.36263 0.36482 0.37808 0.39808 0.40359 0.40728 0.43767 0.45363 0.45962 0.46383 0.46693 0.47968 0.48744 0.48943 0.49536 0.50262 0.51089 0.52005 0.52354 0.53148 0.54107 0.54343 0.54608 0.55027 0.55366 0.56106 0.56299 0.56597 0.57404 0.58131 0.58698 0.59113 0.59476 0.60037 0.60494 0.61061 0.61221 0.61723 0.61856 0.62345 0.62791 0.63294 0.63505 0.63695 0.64608 0.64647 0.66015 0.66422 0.66704 0.67830 0.68762 0.69329 0.69607 0.69942 0.70727 0.70921 0.71630 0.72412 0.73294 0.73918 0.74966 0.75587 0.76143 0.77119 0.77822 0.78648 0.79793 0.80318 0.80937 0.81369 0.81790 0.82275 0.82690 0.82923 0.83284 0.83548 0.83704 0.83963 0.84227 0.84624 0.85212 0.85710 0.85990 0.86209 0.86517 0.87091 0.87791 0.88390 0.88543 0.88777 0.89340 0.89960 0.90238 0.90288 0.90413 0.91058 0.91496 0.91685 0.92921 0.92967 0.93314 0.93816 0.94292 0.94947 0.95406 0.95961 0.97057 0.97345 0.98293 0.98472 0.99732 0.99962 1.00728 1.01158 1.02451 1.02741 1.03086 1.03205 1.03447 1.03900 1.04104 1.06576 1.07944 1.08658 1.08886 1.09634 1.10623 1.11455 1.12196 1.13277 1.14055 1.15446 1.15540 1.15704 1.17149 1.17325 1.19419 1.19888 1.21473 1.22689 1.22995 1.24493 1.25201 1.26381 1.27474 1.29630 1.30124 1.33133 1.33751 1.34598 1.35109 1.36791 1.37850 1.39983 1.41851 1.43167 1.43323 1.44216 1.44339 1.45079 1.46177 1.46986 1.47149 1.47670 1.48366 1.48445 1.48806 1.49987 1.51210 1.52161 1.54162 1.54772 1.55695 1.56829 1.58571 1.61077 1.62580 1.62863 1.64123 1.65882 1.66964 1.68606 1.69158 1.71949 1.73583 1.74401 1.74619 1.76451 1.79204 1.79363 1.79978 1.80933 1.81179 1.81435 1.82269 1.83726 1.85084 1.87341 1.88213 1.88862 1.89416 1.90665 1.91857 1.92268 1.92634 1.93736 1.94818 1.96773 1.97983 1.99084 2.00155 2.00564 2.01166 2.04120 2.04524 2.04911 2.06168 2.06748 2.07569 2.07996 2.08711 2.08921 2.10515 2.11702 2.12987 2.13418 2.14011 2.15479 2.16198 2.17515 2.18346 2.20029 2.21218 2.21433 2.21566 2.22402 2.23463 2.23828 2.24361 2.24671 2.24880 2.25087 2.25725 2.26839 2.26995 2.27828 2.27987 2.28830 2.29411 2.29801 2.30250 2.31127 2.32123 2.32771 2.33170 2.33267 2.34736 2.35411 2.39769 2.40181 2.41289 2.45882 2.47854 2.48619 2.51072 2.55301 2.56964 2.57925 2.59420 2.60281 2.61525 2.62881 2.64175 2.64362 2.67324 2.69823 2.72227 2.72746 2.73844 2.75209 2.75582 2.76086 2.77008 2.77733 2.79104 2.80735 2.85448 2.87017 2.88247 2.96702 3.00492 3.03708 3.15257 3.22762 3.40253 3.42482 43.65074 43.75472 43.98988 87.92676 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C H H C C C H H C C C H H H C H H H P C H H H C H H H C H H H Au C H C H H O H C O H H H H C H H H C C C C H C H C H H H 0.107039 0.090063 -0.194906 -0.134230 0.183576 0.152307 -0.146159 -0.043616 -0.440811 0.218738 0.181055 0.170335 -0.206754 -0.477033 0.162648 0.179472 0.176683 -0.469920 0.179057 0.169753 0.166073 0.638788 -0.657155 0.199002 0.217251 0.214506 -0.656484 0.199510 0.212784 0.213593 -0.656428 0.213983 0.213213 0.198915 -0.248667 -0.149271 0.150877 -0.192898 0.146837 0.357891 -0.661280 0.490418 -0.247987 -0.653067 0.179061 0.198789 0.193597 0.450003 -0.215856 0.184237 0.177964 0.171426 0.086832 -0.170268 -0.164493 -0.141000 0.145705 -0.144591 0.177425 -0.140333 0.147836 0.149359 0.146607 1.00000 8.2648 0.6485 -4.1449 9.2686 -43.6095 -162.7845 -170.3975 -5.0491 -13.6506 -3.3281 81.9877 -37.1873 -44.8003 -5.0491 -13.6506 -3.3281 147.8212 -37.8150 -39.3447 -29.9552 24.7888 -203.1377 12.3752 23.1840 -12.2696 -31.3639 -6863.8147 -5355.5718 -1710.1034 287.1815 -977.4470 -57.4562 189.2140 -79.9304 160.9356 -2680.4653 -1716.4064 -1232.7927 -149.5438 2.6695 95.4847 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 506 506 MxSgAt= 63 MxSgA2= 63. 1 Using compressed storage, NAtomX= 63. Will process 64 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925726 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 189 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 1.54D-01 1.45D-01. AX will form 72 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 4.09D-02 3.18D-02. 186 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.24D-04 3.09D-03. 186 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 9.79D-07 9.90D-05. 186 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.31D-09 2.72D-06. 118 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.27D-12 8.25D-08. 11 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.88D-15 3.28D-09. 1 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 4.75D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 1063 with 192 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 534.845 14.349 603.091 52.473 9.969 425.001 3.25161427e+00 2.55142707e-01 -1.63074389e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 6 6 6 6 1 1 6 6 6 1 1 6 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 1 8 1 6 8 1 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000012388 -0.000014814 0.000008736 -0.000009323 0.000010853 0.000009587 0.000003335 0.000001662 0.000009612 -0.000003024 -0.000002247 -0.000000773 -0.000000061 0.000000838 0.000002988 0.000002454 0.000001311 0.000003738 0.000018928 -0.000010459 0.000005866 -0.000011630 -0.000012267 -0.000007083 0.000005571 -0.000005341 -0.000000733 -0.000002800 0.000004256 0.000000899 -0.000006186 0.000003974 0.000005471 0.000005751 -0.000000933 -0.000005341 0.000318947 -0.001258791 -0.001743354 -0.000000564 -0.000002314 -0.000025628 0.000005570 0.000000296 -0.000007729 0.000003927 -0.000002103 0.000008419 0.000018294 0.000005743 0.000003922 -0.000000036 0.000002030 -0.000009902 0.000002262 0.000006416 -0.000006076 0.000002177 0.000005936 0.000001132 -0.000001649 0.000008816 -0.000000361 -0.000009248 0.000018871 0.000003179 -0.000002174 0.000001146 0.000013331 0.000001863 -0.000008538 -0.000011822 0.000000927 -0.000004437 -0.000011570 -0.000003346 -0.000000990 0.000000519 0.000003577 -0.000006186 0.000014609 -0.000004331 -0.000004051 0.000011712 0.000001779 -0.000006905 0.000009238 -0.000000903 -0.000001932 -0.000001558 -0.000004912 -0.000018748 -0.000011258 0.000007501 0.000004786 0.000011927 0.000001223 0.000003389 -0.000002273 -0.000004040 -0.000001846 0.000014647 0.000001971 0.000003911 -0.000015515 0.000006120 -0.000003366 0.000003309 0.000000024 0.000000503 0.000004667 0.000002156 0.000010359 0.000000589 0.000001673 0.000002643 0.000001054 -0.000241082 0.001121399 0.001455738 -0.000104316 0.000158730 0.000299079 0.000003062 -0.000016322 0.000009706 0.000001564 -0.000020317 0.000009615 -0.000001308 0.000003791 -0.000022017 0.000001369 0.000001819 -0.000001655 0.000000161 0.000001576 -0.000007879 0.000008696 0.000001627 0.000000197 -0.000002977 -0.000006284 0.000000337 0.000007719 0.000012764 -0.000007962 -0.000004809 -0.000000796 0.000001077 -0.000002813 -0.000000040 -0.000003223 -0.000000376 -0.000000622 -0.000001296 -0.000037003 0.000013273 -0.000017813 0.000009061 -0.000010174 -0.000007588 -0.000007282 0.000017034 0.000022014 -0.000009172 -0.000001324 -0.000013968 0.000001680 0.000004172 0.000006793 0.000012314 -0.000008981 0.000000322 0.000004585 -0.000004807 -0.000010951 0.000001047 -0.000008369 0.000010755 0.000003456 0.000004952 0.000003705 -0.000003254 -0.000000949 -0.000007424 -0.000004515 0.000006379 -0.000005736 0.001743354 0.000209540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.11161267456 -1563.11161575070 -0.000003076146 -1563.11161571823 0.000000032474 -1563.11161580788 -0.000000089644 -1563.11161580995 -0.000000002073 -1563.11161581058 -0.000000000635 -1563.11161581056 0.000000000020 -1563.11161581 7 1.465015299671e+03 -9.831338376926e+03 3.684970929684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 837116 IEndB= 837116 NGot= 5502926848 MDV= 5502375215 LenX= 5502375215 LenY= 5502106373 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT26746.500S Wed Jul 5 17:14:52 2023 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 13 14 18 22 23 27 31 35 36 38 41 43 44 49 53 54 55 56 58 60 C C C C C C C C C C C P C C C Au C C O C O C C C C C C C 0.107039 0.090063 -0.011330 0.018077 -0.146159 -0.043616 -0.041018 0.170335 -0.206754 0.041771 0.044963 0.638788 -0.026396 -0.030596 -0.030317 -0.248667 0.001606 -0.046061 0.187029 0.323460 -0.203065 0.317771 0.086832 -0.024563 0.012932 0.006836 0.004768 0.006274 1.00000 -10.24466 -10.21850 -10.21179 -10.21003 -10.20779 -10.20624 -10.20431 -10.20427 -10.19978 -10.19826 -10.19665 -10.19645 -10.19628 -10.19581 -10.19558 -10.19481 -10.19458 -10.19353 -10.19329 -10.19310 -10.18959 -10.18346 -6.59869 -4.76031 -4.76030 -4.75765 -4.16253 -2.34994 -2.33049 -2.32894 -1.08123 -1.05754 -0.89391 -0.86751 -0.85283 -0.80908 -0.79229 -0.78949 -0.76807 -0.75347 -0.74116 -0.72419 -0.72189 -0.71504 -0.71440 -0.71302 -0.70345 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0.95957 0.97002 0.97368 0.98273 0.98465 0.99736 0.99967 1.00729 1.01155 1.02432 1.02729 1.03112 1.03219 1.03464 1.03868 1.04071 1.06539 1.07950 1.08701 1.08879 1.09695 1.10606 1.11423 1.12201 1.13238 1.14137 1.15403 1.15544 1.15689 1.17124 1.17332 1.19407 1.19897 1.21462 1.22724 1.23005 1.24499 1.25244 1.26451 1.27533 1.29640 1.30252 1.33163 1.33775 1.34625 1.35179 1.36800 1.37881 1.40002 1.41881 1.43206 1.43354 1.44231 1.44340 1.45088 1.46114 1.47006 1.47197 1.47705 1.48352 1.48448 1.48839 1.50044 1.51219 1.52150 1.54160 1.54860 1.55701 1.56844 1.58605 1.61018 1.62512 1.62870 1.64056 1.65846 1.66958 1.68615 1.69154 1.71970 1.73570 1.74376 1.74644 1.76500 1.79211 1.79409 1.79973 1.80961 1.81200 1.81474 1.82315 1.83750 1.85180 1.87397 1.88233 1.88937 1.89424 1.90698 1.91882 1.92265 1.92656 1.93770 1.94902 1.96839 1.97997 1.99013 2.00122 2.00508 2.01158 2.04173 2.04612 2.04943 2.06155 2.06731 2.07518 2.07901 2.08720 2.08971 2.10518 2.11701 2.13004 2.13386 2.14019 2.15501 2.16209 2.17651 2.18447 2.20065 2.21229 2.21442 2.21631 2.22416 2.23588 2.23832 2.24451 2.24672 2.24891 2.25101 2.25726 2.26851 2.27000 2.27849 2.28009 2.28762 2.29449 2.29782 2.30242 2.31155 2.32118 2.32809 2.33179 2.33257 2.34822 2.35439 2.39797 2.40175 2.41271 2.45951 2.47872 2.48658 2.51088 2.55286 2.56993 2.58055 2.59527 2.60402 2.61579 2.62884 2.64180 2.64412 2.67493 2.69788 2.72233 2.72785 2.73851 2.75191 2.75570 2.76128 2.77040 2.77785 2.79090 2.80756 2.85460 2.87032 2.88371 2.96782 3.00513 3.03696 3.15367 3.22642 3.40261 3.42497 43.65107 43.75480 43.98935 87.92670 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C H H C C C H H C C C H H H C H H H P C H H H C H H H C H H H Au C H C H H O H C O H H H H C H H H C C C C H C H C H H H 0.105667 0.090220 -0.195313 -0.134583 0.183111 0.151923 -0.146347 -0.043950 -0.439480 0.218055 0.180497 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-1563.1116158 5.706E-9 1.839E-6 61.0131327,-27.8909861,-33.1221466,-3.7565978,-10.3482409,-2.4050213 C01 [X(C24H35Au1O2P1)] 2.3768356 0.1600544 -1.6389228 0.000001684 0.000001432 0.000001767 0.000000483 0.000000610 0.000001669 0.000000714 -0.000000346 0.000002943 0.000001974 0.000000805 0.000003424 0.000000740 -0.000000917 0.000003198 0.000002189 0.000001033 0.000003873 0.000000026 -0.000000263 0.000001580 0.000001042 0.000000792 0.000000507 0.000001087 0.000001699 -0.000000513 0.000001791 0.000002583 0.000000780 -0.000001385 0.000001559 0.000002131 0.000000373 -0.000000114 -0.000000634 0.000000503 0.000000947 -0.000001696 -0.000000476 0.000000987 -0.000001860 -0.000000507 0.000000913 -0.000003069 -0.000000385 0.000001239 -0.000002959 -0.000000855 0.000000040 -0.000002173 0.000000589 0.000002127 -0.000006544 0.000000725 0.000002957 -0.000002545 0.000000081 0.000001780 -0.000003286 0.000002394 0.000002601 -0.000001628 -0.000000137 -0.000001757 0.000002215 0.000000190 -0.000001045 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AuxInfo=1/0/N:14,18,43,60,56,58,36,4,54,55,3,38,7,9,53,2,1,8,12,13,41,40;23,27,31,22;49,44;35/E:(1,2)(5,6)(9,10);(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,21.3,22.2;;;/rA:63nC3C3C3C3HHC3C3CHHC3CCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s13;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.7147,-2.4186,1.1872;.5169,-2.1645,.4866;-.1847,-3.2589,-.0576;1.4686,-4.7982,.7986;-1.1088,-3.0716,-.5982;1.8422,-5.8112,.9174;.0192,-.7868,.3729;.8739,.2764,.6196;2.4702,-1.2543,1.7741;2.1113,-1.0861,2.8048;3.5252,-1.5101,1.8659;2.2506,.051,1.0495;3.3479,.885,.7578;3.2153,2.2462,.078;4.182,2.5162,-.3594;2.9458,3.0247,.8008;2.468,2.2551,-.7149;4.6799,.7768,1.5004;4.701,1.5224,2.3061;5.5017,1.0109,.8161;4.8805,-.1968,1.949;-4.2376,.1151,-.4805;-5.0284,1.0561,.8859;-6.0636,1.3052,.6301;-4.4648,1.9767,1.0633;-5.0134,.4552,1.7997;-4.4629,1.195,-1.9512;-5.5173,1.4626,-2.076;-4.1114,.672,-2.8454;-3.8687,2.1044,-1.8222;-5.3713,-1.3016,-.7723;-5.3633,-1.9589,.1019;-5.0277,-1.8703,-1.6414;-6.3919,-.9467,-.9502;-1.9873,-.418,-.0649;.2895,-4.5605,.085;-.2607,-5.3889,-.3521;2.173,-3.7266,1.3527;3.0944,-3.9068,1.9015;3.5341,.0925,-.3584;3.9244,-.3901,-1.4966;4.7768,.1131,-1.6934;4.1867,-1.8113,-1.4191;6.0717,1.0767,-1.7811;5.0187,-2.0206,-.7395;3.2775,-2.2873,-1.049;4.4139,-2.1806,-2.4216;6.9118,.5922,-1.8361;6.0185,2.052,-2.8404;5.0646,2.5708,-2.7319;6.8357,2.773,-2.7375;6.064,1.5756,-3.8258;.3436,1.6718,.5197;.3553,2.5066,1.6468;-.2203,2.162,-.6714;-.197,3.7892,1.5933;.7924,2.1426,2.5733;-.7703,3.4434,-.7281;-.2083,1.5356,-1.5587;-.765,4.2607,.4067;-.1853,4.4179,2.4794;-1.1966,3.8057,-1.66;-1.1927,5.2584,.3642;/R:/0/N:14,18,43,23,27,31,60,56,58,4,36,54,55,38,3,9,53,1,2,12,8,7,13,35,41,22,40;49,44/E:(1,2)(4,5,6)(8,9)(12,13);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.3,26.4,27.2; Gaussian 09 GINC-KIMIK6011 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 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 0 0 0 0 0 0 0 548.195911 AuxInfo=1/0/N:14,18,43,60,56,58,36,4,54,55,3,38,7,9,53,2,1,8,12,13,41,40;23,27,31,22;49,44;35/E:(1,2)(5,6)(9,10);(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,21.3,22.2;;;/rA:63nC3C3C3C3HHC3C3CHHC3CCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s13;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.7147,-2.4186,1.1872;.5169,-2.1645,.4866;-.1847,-3.2589,-.0576;1.4686,-4.7982,.7986;-1.1088,-3.0716,-.5982;1.8422,-5.8112,.9174;.0192,-.7868,.3729;.8739,.2764,.6196;2.4702,-1.2543,1.7741;2.1113,-1.0861,2.8048;3.5252,-1.5101,1.8659;2.2506,.051,1.0495;3.3479,.885,.7578;3.2153,2.2462,.078;4.182,2.5162,-.3594;2.9458,3.0247,.8008;2.468,2.2551,-.7149;4.6799,.7768,1.5004;4.701,1.5224,2.3061;5.5017,1.0109,.8161;4.8805,-.1968,1.949;-4.2376,.1151,-.4805;-5.0284,1.0561,.8859;-6.0636,1.3052,.6301;-4.4648,1.9767,1.0633;-5.0134,.4552,1.7997;-4.4629,1.195,-1.9512;-5.5173,1.4626,-2.076;-4.1114,.672,-2.8454;-3.8687,2.1044,-1.8221;-5.3713,-1.3016,-.7723;-5.3633,-1.9589,.1019;-5.0277,-1.8703,-1.6414;-6.3919,-.9466,-.9502;-1.9873,-.418,-.0649;.2895,-4.5605,.0849;-.2607,-5.3889,-.3521;2.173,-3.7266,1.3527;3.0944,-3.9068,1.9015;3.5341,.0925,-.3584;3.9244,-.3901,-1.4966;4.7768,.1131,-1.6934;4.1867,-1.8113,-1.4191;6.0717,1.0767,-1.7811;5.0187,-2.0206,-.7395;3.2775,-2.2873,-1.049;4.4139,-2.1806,-2.4216;6.9118,.5922,-1.8361;6.0185,2.052,-2.8404;5.0647,2.5708,-2.7319;6.8357,2.773,-2.7375;6.064,1.5756,-3.8258;.3436,1.6718,.5197;.3553,2.5066,1.6468;-.2203,2.162,-.6714;-.197,3.7892,1.5933;.7924,2.1426,2.5733;-.7703,3.4434,-.7281;-.2083,1.5356,-1.5587;-.765,4.2607,.4067;-.1853,4.4179,2.4794;-1.1966,3.8057,-1.66;-1.1927,5.2584,.3642;/R:/0/N:14,18,43,23,27,31,60,56,58,4,36,54,55,38,3,9,53,1,2,12,8,7,13,35,41,22,40;49,44/E:(1,2)(4,5,6)(8,9)(12,13);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.3,26.4,27.2; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 12 12 12 12 1 1 12 12 12 1 1 12 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Ph-TS4-10.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 14 14 14 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 18 40 15 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4108 1.5068 1.3959 1.4093 1.4692 1.0868 1.3926 1.0863 1.3986 1.3969 1.3862 2.0866 1.4597 1.4961 1.1043 1.0895 1.509 1.4088 1.5273 1.5288 1.3816 1.0949 1.0959 1.0896 1.0979 1.0947 1.0907 1.838 1.8385 1.8377 2.3496 1.095 1.0938 1.0937 1.095 1.0939 1.094 1.0938 1.0939 1.0952 1.0863 1.0875 1.2965 1.0092 1.4473 1.6164 1.0945 1.0909 1.0922 0.9713 1.4409 1.0912 1.0946 1.0955 1.4026 1.4061 1.3974 1.0872 1.3957 1.0862 1.3975 1.0867 1.3984 1.0868 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 13 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 40 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 13 14 18 40 18 40 40 15 16 17 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 41 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 118.6807 120.4243 120.8835 118.3335 119.6618 121.9859 118.7841 121.1161 120.0995 120.2825 119.9036 119.8124 119.7743 120.5064 119.6502 121.0284 119.0059 119.8642 108.5587 109.6886 114.1042 105.769 105.6135 112.6125 114.3435 125.6059 119.8776 123.5135 122.4242 86.1374 110.7888 99.4024 103.5524 108.7191 111.1535 113.0 107.7848 108.2286 107.7893 108.9714 109.5959 115.0391 107.4016 107.5055 108.0527 103.9612 104.3204 113.3724 104.4904 113.0862 116.359 110.4582 109.2546 109.5055 109.4824 109.4567 108.6548 110.6523 109.4975 109.1108 109.4559 109.47 108.6216 109.3787 109.4577 110.5385 108.6815 109.3556 109.3994 119.8781 119.9423 120.1781 120.4132 119.5513 120.0257 164.4571 103.8792 111.8995 110.3069 111.0258 107.1926 108.6894 109.8502 110.3103 109.7093 113.4918 114.4435 109.1386 106.316 110.4371 111.4281 109.2758 109.4185 109.8824 119.9027 121.5901 118.4616 120.8078 119.2679 119.9218 120.8334 119.1133 120.0449 120.1874 119.7059 120.1065 120.138 119.697 120.1637 119.5654 120.2035 120.2295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A113 A114 A115 A116 7 41 7 41 35 42 35 42 22 44 22 44 55 14 55 14 -1 -1 -2 -2 177.7806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4783 182.7927 176.5045 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 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 53 53 7 7 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 18 18 18 40 40 40 12 12 12 14 14 14 40 40 40 12 14 18 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 13 13 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 40 40 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 53 53 53 53 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 40 40 40 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 41 41 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 9 13 54 55 54 55 8 13 8 13 8 13 14 18 40 14 18 40 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 41 41 41 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 42 43 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 -179.9082 -1.4539 -1.126 177.3283 90.5127 -154.3619 -26.9546 -88.2637 26.8617 154.269 1.5766 -179.561 -179.6683 -0.8059 179.9598 -0.2308 1.5434 -178.6472 17.4585 -159.5089 -164.1456 18.887 1.1439 -179.2916 -179.0491 0.5153 179.7409 0.1775 -0.7009 179.7357 178.908 0.051 -0.6518 -179.5088 -2.7227 -179.0536 174.2709 -2.06 118.0635 -124.9334 -2.8589 -57.8444 59.1587 -178.7667 -26.166 149.0175 150.1337 -34.6828 118.596 -58.9112 -57.7785 124.7143 40.0568 -135.4276 -79.0915 105.4242 165.9432 -9.5412 7.5235 165.1868 -91.2006 -177.538 -19.8748 83.7379 -159.4083 82.1072 -39.2336 40.66 -77.8244 160.8347 -67.8174 173.6981 52.3573 -96.5259 146.2112 24.2484 63.6621 -53.6007 -175.5636 169.4013 52.1385 -69.8243 167.292 43.9425 -70.2609 55.0677 -65.4212 175.6855 -54.1748 -174.6637 66.443 178.2708 57.7819 -61.1114 -53.5278 -174.2626 66.9748 55.5891 -65.1457 176.0918 -176.918 62.3472 -56.4153 -66.4318 174.5966 54.0298 -175.2857 65.7427 -54.8241 59.2601 -59.7115 179.7218 19.138 138.1252 119.3722 -111.2863 1.1754 130.5169 -64.0547 55.9274 174.4392 51.0591 171.0412 -70.447 51.948 170.3824 -67.197 -179.6466 -61.2122 61.2084 -176.7172 2.7061 0.8676 -179.7092 176.791 -4.2623 -0.751 178.1958 -0.3299 179.5194 -179.7493 0.0999 0.0953 179.6733 -178.8418 0.7363 -0.3425 -179.881 179.8089 0.2704 0.4581 179.9965 -179.1179 0.4205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03488 0.00073 0.00098 0.00132 0.00139 0.00176 0.00203 0.00212 0.00277 0.00372 0.00384 0.00481 0.00555 0.00646 0.01026 0.01047 0.01245 0.01402 0.01428 0.01544 0.01640 0.01696 0.01726 0.01751 0.01773 0.01838 0.01846 0.01894 0.01964 0.02120 0.02236 0.02263 0.02280 0.02343 0.02451 0.02513 0.02587 0.02669 0.02711 0.02741 0.02780 0.02827 0.02848 0.03061 0.03164 0.03444 0.03642 0.03923 0.03967 0.04044 0.04156 0.04208 0.04244 0.04438 0.04591 0.04750 0.04801 0.05013 0.05108 0.05333 0.05613 0.06462 0.06529 0.06604 0.06673 0.06721 0.06860 0.07427 0.08197 0.08296 0.09649 0.10059 0.10194 0.10477 0.10571 0.11095 0.11201 0.11395 0.11423 0.11617 0.11656 0.11667 0.11895 0.12034 0.12276 0.12473 0.12492 0.12550 0.12670 0.12755 0.12873 0.12950 0.13323 0.13665 0.13785 0.13893 0.14281 0.14454 0.14618 0.15186 0.15249 0.15342 0.16202 0.16271 0.17286 0.17870 0.18142 0.18441 0.18611 0.18669 0.18731 0.19158 0.19237 0.19349 0.19400 0.19502 0.19541 0.19675 0.19777 0.20446 0.21513 0.21570 0.22041 0.25184 0.25657 0.27404 0.28375 0.29060 0.29898 0.30125 0.31111 0.31445 0.31604 0.32322 0.33103 0.33435 0.33689 0.33714 0.33909 0.33975 0.34142 0.34206 0.34221 0.34300 0.34430 0.34481 0.34513 0.34526 0.34586 0.34998 0.35003 0.35042 0.35059 0.35089 0.35290 0.35554 0.35753 0.35853 0.35906 0.36028 0.36038 0.36068 0.36222 0.36294 0.36324 0.36335 0.36589 0.37172 0.39766 0.39957 0.41530 0.41696 0.42356 0.45867 0.46507 0.46658 0.46776 0.48911 0.50422 0.50663 0.50797 0.53003 0.75129 R43 R21 R46 D63 R18 1 -0.69475 0.61241 -0.14759 0.10007 -0.09415 D60 D67 R13 D64 D76 Angle between quadratic step and forces= 77.02 degrees. 1 2 0.00036294 0.00000007 0.00000003 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 R63 R64 R65 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 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 2.66604 2.84750 2.63781 2.66310 2.77645 2.05384 2.63168 2.05277 2.64290 2.63984 2.61962 3.94311 2.75841 2.82720 2.08686 2.05879 2.85166 2.66226 2.88611 2.88910 2.61084 2.06908 2.07091 2.05909 2.07477 2.06869 2.06105 3.47330 3.47417 3.47282 4.44017 2.06927 2.06707 2.06688 2.06921 2.06713 2.06738 2.06702 2.06719 2.06954 2.05272 2.05510 2.44998 1.90719 2.73508 3.05458 2.06831 2.06142 2.06401 1.83549 2.72300 2.06215 2.06841 2.07023 2.65059 2.65716 2.64078 2.05446 2.63749 2.05257 2.64084 2.05347 2.64263 2.05384 2.05301 2.07137 2.10180 2.10982 2.06531 2.08849 2.12906 2.07317 2.11388 2.09613 2.09933 2.09271 2.09112 2.09046 2.10323 2.08829 2.11234 2.07704 2.09203 1.89471 1.91443 1.99149 1.84602 1.84330 1.96546 1.99567 2.19224 2.09226 2.15572 2.13670 1.50338 1.93363 1.73490 1.80733 1.89751 1.93999 1.97222 1.88120 1.88895 1.88128 1.90191 1.91281 2.00781 1.87451 1.87633 1.88588 1.81447 1.82073 1.97872 1.82370 1.97373 2.03085 1.92786 1.90685 1.91123 1.91083 1.91038 1.89638 1.93125 1.91109 1.90434 1.91037 1.91061 1.89580 1.90902 1.91040 1.92926 1.89685 1.90862 1.90938 2.09227 2.09339 2.09750 2.10161 2.08656 2.09484 2.87032 1.81303 1.95301 1.92522 1.93776 1.87086 1.89699 1.91725 1.92528 1.91479 1.98081 1.99742 1.90483 1.85556 1.92749 1.94479 1.90722 1.90971 1.91781 2.09270 2.12215 2.06755 2.10849 2.08162 2.09303 2.10894 2.07892 2.09518 2.09767 2.08926 2.09625 2.09680 2.08911 2.09725 2.08681 2.09795 2.09840 3.10286 2.97541 3.19033 3.08058 -3.13999 -0.02538 -0.01965 3.09496 1.57974 -2.69412 -0.47045 -1.54049 0.46883 2.69250 0.02752 -3.13393 -3.13580 -0.01406 3.14089 -0.00403 0.02694 -3.11798 0.30471 -2.78396 -2.86488 0.32964 0.01997 -3.12923 -3.12500 0.00899 3.13707 0.00310 -0.01223 3.13698 3.12253 0.00089 -0.01138 -3.13302 -0.04752 -3.12507 3.04160 -0.03595 2.06060 -2.18050 -0.04990 -1.00958 1.03251 -3.12007 -0.45668 2.60085 2.62033 -0.60533 2.06989 -1.02819 -1.00843 2.17668 0.69912 -2.36366 -1.38041 1.84000 2.89625 -0.16652 0.13131 2.88305 -1.59175 -3.09862 -0.34688 1.46150 -2.78220 1.43304 -0.68476 0.70965 -1.35829 2.80710 -1.18364 3.03160 0.91381 -1.68470 2.55187 0.42321 1.11111 -0.93551 -3.06416 2.95661 0.90999 -1.21866 2.91980 0.76694 -1.22628 0.96111 -1.14181 3.06629 -0.94553 -3.04846 1.15965 3.11141 1.00848 -1.06659 -0.93424 -3.04146 1.16893 0.97021 -1.13701 3.07338 -3.08780 1.08816 -0.98463 -1.15945 3.04728 0.94300 -3.05931 1.14743 -0.95686 1.03428 -1.04216 3.13674 0.33402 2.41074 2.08344 -1.94231 0.02051 2.27795 -1.11797 0.97612 3.04454 0.89115 2.98523 -1.22953 0.90666 2.97373 -1.17281 -3.13542 -1.06836 1.06829 -3.08430 0.04723 0.01514 -3.13652 3.08558 -0.07439 -0.01311 3.11010 -0.00576 3.13320 -3.13722 0.00174 0.00166 3.13589 -3.12138 0.01285 -0.00598 -3.13952 3.13826 0.00472 0.00800 3.14153 -3.12620 0.00734 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00033 0.00031 0.00038 0.00035 0.00034 0.00040 0.00034 0.00032 0.00039 0.00049 0.00050 0.00052 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00077 -0.00087 0.00014 0.00007 0.00029 0.00022 0.00021 0.00020 0.00020 0.00011 0.00010 0.00010 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66604 2.84750 2.63781 2.66310 2.77645 2.05384 2.63168 2.05277 2.64290 2.63984 2.61962 3.94311 2.75843 2.82719 2.08686 2.05877 2.85165 2.66226 2.88611 2.88909 2.61076 2.06907 2.07091 2.05909 2.07477 2.06869 2.06105 3.47330 3.47417 3.47282 4.44017 2.06927 2.06707 2.06688 2.06921 2.06713 2.06738 2.06702 2.06719 2.06954 2.05272 2.05510 2.45002 1.90719 2.73508 3.05459 2.06832 2.06141 2.06401 1.83549 2.72300 2.06215 2.06841 2.07023 2.65059 2.65716 2.64078 2.05446 2.63749 2.05257 2.64084 2.05347 2.64263 2.05384 2.05301 2.07135 2.10181 2.10983 2.06531 2.08849 2.12906 2.07318 2.11387 2.09613 2.09933 2.09271 2.09112 2.09045 2.10322 2.08831 2.11232 2.07706 2.09203 1.89470 1.91446 1.99147 1.84601 1.84326 1.96551 1.99563 2.19223 2.09231 2.15570 2.13673 1.50342 1.93363 1.73493 1.80722 1.89752 1.93998 1.97222 1.88121 1.88895 1.88127 1.90196 1.91277 2.00782 1.87452 1.87634 1.88584 1.81446 1.82073 1.97873 1.82370 1.97373 2.03084 1.92786 1.90685 1.91123 1.91083 1.91038 1.89638 1.93124 1.91109 1.90435 1.91037 1.91061 1.89580 1.90902 1.91040 1.92926 1.89685 1.90862 1.90938 2.09227 2.09339 2.09750 2.10160 2.08657 2.09485 2.87030 1.81303 1.95289 1.92519 1.93776 1.87086 1.89699 1.91724 1.92528 1.91479 1.98080 1.99739 1.90483 1.85556 1.92749 1.94479 1.90722 1.90972 1.91781 2.09269 2.12216 2.06754 2.10850 2.08162 2.09303 2.10894 2.07892 2.09518 2.09767 2.08926 2.09625 2.09680 2.08910 2.09725 2.08681 2.09795 2.09840 3.10288 2.97551 3.19031 3.08062 -3.13999 -0.02539 -0.01966 3.09495 1.57957 -2.69430 -0.47055 -1.54067 0.46865 2.69240 0.02752 -3.13393 -3.13580 -0.01407 3.14089 -0.00403 0.02695 -3.11797 0.30474 -2.78396 -2.86486 0.32963 0.01997 -3.12923 -3.12499 0.00900 3.13707 0.00310 -0.01223 3.13698 3.12253 0.00089 -0.01138 -3.13302 -0.04745 -3.12505 3.04171 -0.03589 2.06066 -2.18042 -0.04983 -1.00956 1.03255 -3.12005 -0.45686 2.60066 2.62019 -0.60548 2.06993 -1.02815 -1.00843 2.17667 0.69932 -2.36345 -1.38016 1.84026 2.89652 -0.16625 0.13153 2.88330 -1.59160 -3.09842 -0.34665 1.46164 -2.78227 1.43296 -0.68482 0.70954 -1.35841 2.80700 -1.18364 3.03159 0.91381 -1.68437 2.55218 0.42360 1.11146 -0.93517 -3.06376 2.95695 0.91031 -1.21827 2.92028 0.76744 -1.22576 0.96108 -1.14184 3.06626 -0.94555 -3.04848 1.15963 3.11140 1.00847 -1.06661 -0.93427 -3.04149 1.16890 0.97017 -1.13704 3.07334 -3.08785 1.08812 -0.98468 -1.15943 3.04731 0.94302 -3.05929 1.14745 -0.95684 1.03431 -1.04214 3.13676 0.33325 2.40987 2.08358 -1.94224 0.02080 2.27817 -1.11776 0.97632 3.04474 0.89126 2.98533 -1.22943 0.90669 2.97376 -1.17278 -3.13543 -1.06836 1.06828 -3.08429 0.04723 0.01514 -3.13652 3.08558 -0.07440 -0.01311 3.11009 -0.00576 3.13320 -3.13721 0.00175 0.00167 3.13589 -3.12137 0.01286 -0.00598 -3.13952 3.13826 0.00472 0.00800 3.14153 -3.12620 0.00734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001719 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.808326e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 14 14 14 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 18 40 15 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4108 1.5068 1.3959 1.4093 1.4692 1.0868 1.3926 1.0863 1.3986 1.3969 1.3862 2.0866 1.4597 1.4961 1.1043 1.0895 1.509 1.4088 1.5273 1.5288 1.3816 1.0949 1.0959 1.0896 1.0979 1.0947 1.0907 1.838 1.8385 1.8377 2.3496 1.095 1.0938 1.0937 1.095 1.0939 1.094 1.0938 1.0939 1.0952 1.0863 1.0875 1.2965 1.0092 1.4473 1.6164 1.0945 1.0909 1.0922 0.9713 1.4409 1.0912 1.0946 1.0955 1.4026 1.4061 1.3974 1.0872 1.3957 1.0862 1.3975 1.0867 1.3984 1.0868 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 9 12 12 12 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 13 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 40 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 13 14 18 40 18 40 40 15 16 17 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 41 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 118.6807 120.4243 120.8835 118.3335 119.6618 121.9859 118.7841 121.1161 120.0995 120.2825 119.9036 119.8124 119.7743 120.5064 119.6502 121.0284 119.0059 119.8642 108.5587 109.6886 114.1042 105.769 105.6135 112.6125 114.3435 125.6059 119.8776 123.5135 122.4242 86.1374 110.7888 99.4024 103.5524 108.7191 111.1535 113.0 107.7848 108.2286 107.7893 108.9714 109.5959 115.0391 107.4016 107.5055 108.0527 103.9612 104.3204 113.3724 104.4904 113.0862 116.359 110.4582 109.2546 109.5055 109.4824 109.4567 108.6548 110.6523 109.4975 109.1108 109.4559 109.47 108.6216 109.3787 109.4577 110.5385 108.6815 109.3556 109.3994 119.8781 119.9423 120.1781 120.4132 119.5513 120.0257 164.4571 103.8792 111.8995 110.3069 111.0258 107.1926 108.6894 109.8502 110.3103 109.7093 113.4918 114.4435 109.1386 106.316 110.4371 111.4281 109.2758 109.4185 109.8824 119.9027 121.5901 118.4616 120.8078 119.2679 119.9218 120.8334 119.1133 120.0449 120.1874 119.7059 120.1065 120.138 119.697 120.1637 119.5654 120.2035 120.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A113 A114 A115 7 41 7 35 42 35 22 44 22 55 14 55 -1 -1 -2 177.7806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.4783 182.7927 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 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 53 53 7 7 12 12 1 1 10 10 11 11 8 8 8 9 9 9 12 12 12 18 18 18 40 40 40 12 12 12 14 14 14 40 40 40 12 14 18 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 13 13 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 40 40 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 53 53 53 53 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 40 40 40 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 41 41 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 9 13 54 55 54 55 8 13 8 13 8 13 14 18 40 14 18 40 15 16 17 15 16 17 15 16 17 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-54.1748 -174.6637 66.443 178.2708 57.7819 -61.1114 -53.5278 -174.2626 66.9748 55.5891 -65.1457 176.0918 -176.918 62.3472 -56.4153 -66.4318 174.5966 54.0298 -175.2857 65.7427 -54.8241 59.2601 -59.7115 179.7218 19.138 138.1252 119.3722 -111.2863 1.1754 130.5169 -64.0547 55.9274 174.4392 51.0591 171.0412 -70.447 51.948 170.3824 -67.197 -179.6466 -61.2122 61.2084 -176.7172 2.7061 0.8676 -179.7092 176.791 -4.2623 -0.751 178.1958 -0.3299 179.5194 -179.7493 0.0999 0.0953 179.6733 -178.8418 0.7363 -0.3425 -179.881 179.8089 0.2704 0.4581 179.9965 -179.1179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0771389236 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.1813133 0.0883816 0.0691754 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 506 506 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1563.11161581062 -1563.11161581 1 1.465015296962e+03 -9.831338369737e+03 3.684970925204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 837116 IEndB= 837116 NGot= 5502926848 MDV= 5502375215 LenX= 5502375215 LenY= 5502106373 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 63. Will process 64 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925726 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 192 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 5.21D+02 1.08D+01. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 4.35D+01 9.20D-01. 189 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.81D-01 7.22D-02. 189 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.42D-03 4.28D-03. 189 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 2.01D-06 1.51D-04. 116 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 2.07D-09 3.10D-06. 14 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.67D-12 8.76D-08. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 2.33D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1081 with 192 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 450.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 490.886 7.380 529.002 41.463 3.972 330.869 533.001 13.794 602.875 53.263 10.517 425.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT24790.100S Wed Jul 5 17:35:40 2023 -10.24466 -10.21850 -10.21179 -10.21003 -10.20779 -10.20624 -10.20431 -10.20427 -10.19978 -10.19826 -10.19664 -10.19645 -10.19628 -10.19581 -10.19557 -10.19481 -10.19458 -10.19353 -10.19329 -10.19310 -10.18959 -10.18346 -6.59869 -4.76031 -4.76030 -4.75765 -4.16253 -2.34994 -2.33049 -2.32894 -1.08123 -1.05754 -0.89391 -0.86751 -0.85283 -0.80908 -0.79229 -0.78949 -0.76807 -0.75347 -0.74116 -0.72419 -0.72189 -0.71504 -0.71440 -0.71302 -0.70345 -0.66696 -0.63737 -0.61509 -0.60739 -0.59484 -0.58614 -0.57041 -0.56512 -0.54071 -0.53637 -0.52628 -0.51797 -0.49890 -0.49220 -0.47563 -0.47355 -0.46764 -0.46693 -0.46307 -0.46170 -0.45483 -0.45226 -0.45039 -0.44990 -0.44955 -0.44632 -0.44158 -0.42820 -0.42413 -0.42356 -0.42095 -0.41683 -0.40978 -0.40955 -0.40528 -0.40066 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0.54105 0.54370 0.54612 0.55018 0.55387 0.56144 0.56310 0.56591 0.57385 0.58125 0.58731 0.59126 0.59487 0.60055 0.60514 0.61071 0.61248 0.61747 0.61884 0.62370 0.62783 0.63301 0.63513 0.63691 0.64637 0.64659 0.66010 0.66395 0.66730 0.67825 0.68724 0.69323 0.69600 0.69933 0.70744 0.70888 0.71589 0.72443 0.73305 0.73946 0.74966 0.75655 0.76148 0.77083 0.77869 0.78652 0.79798 0.80305 0.80915 0.81347 0.81775 0.82308 0.82682 0.82913 0.83277 0.83495 0.83713 0.83963 0.84218 0.84602 0.85216 0.85668 0.85979 0.86210 0.86524 0.87115 0.87793 0.88417 0.88536 0.88791 0.89368 0.89956 0.90233 0.90291 0.90420 0.91104 0.91501 0.91674 0.92935 0.92963 0.93340 0.93819 0.94295 0.94963 0.95430 0.95957 0.97002 0.97368 0.98273 0.98465 0.99736 0.99967 1.00728 1.01155 1.02432 1.02729 1.03112 1.03219 1.03464 1.03868 1.04071 1.06539 1.07950 1.08701 1.08879 1.09695 1.10606 1.11423 1.12201 1.13238 1.14137 1.15403 1.15544 1.15689 1.17124 1.17332 1.19407 1.19897 1.21462 1.22724 1.23005 1.24499 1.25244 1.26451 1.27533 1.29640 1.30252 1.33163 1.33775 1.34625 1.35179 1.36800 1.37881 1.40002 1.41881 1.43206 1.43354 1.44231 1.44340 1.45088 1.46114 1.47006 1.47197 1.47705 1.48352 1.48448 1.48839 1.50044 1.51219 1.52150 1.54160 1.54860 1.55701 1.56844 1.58605 1.61018 1.62512 1.62870 1.64056 1.65846 1.66958 1.68615 1.69154 1.71970 1.73570 1.74376 1.74644 1.76500 1.79211 1.79409 1.79973 1.80961 1.81200 1.81474 1.82315 1.83750 1.85180 1.87397 1.88233 1.88937 1.89424 1.90698 1.91882 1.92265 1.92656 1.93770 1.94902 1.96839 1.97997 1.99013 2.00122 2.00508 2.01158 2.04173 2.04612 2.04943 2.06155 2.06731 2.07518 2.07901 2.08720 2.08971 2.10518 2.11701 2.13004 2.13386 2.14019 2.15501 2.16209 2.17651 2.18447 2.20065 2.21229 2.21442 2.21631 2.22416 2.23588 2.23832 2.24451 2.24672 2.24891 2.25101 2.25726 2.26851 2.27000 2.27849 2.28009 2.28762 2.29449 2.29782 2.30242 2.31155 2.32118 2.32809 2.33179 2.33257 2.34822 2.35439 2.39797 2.40175 2.41271 2.45951 2.47872 2.48658 2.51088 2.55286 2.56993 2.58055 2.59527 2.60402 2.61579 2.62884 2.64180 2.64412 2.67493 2.69788 2.72233 2.72785 2.73851 2.75191 2.75570 2.76128 2.77040 2.77785 2.79090 2.80756 2.85460 2.87032 2.88371 2.96782 3.00513 3.03696 3.15367 3.22641 3.40261 3.42497 43.65107 43.75480 43.98935 87.92670 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C H H C C C H H C C C H H H C H H H P C H H H C H H H C H H H Au C H C H H O H C O H H H H C H H H C C C C H C H C H H H 0.105666 0.090220 -0.195311 -0.134583 0.183110 0.151923 -0.146346 -0.043951 -0.439481 0.218055 0.180498 0.167872 -0.206396 -0.477414 0.162703 0.180067 0.176996 -0.470110 0.179474 0.169356 0.166325 0.638627 -0.657065 0.198924 0.217159 0.214467 -0.656444 0.199438 0.212679 0.213634 -0.656387 0.213995 0.213131 0.198836 -0.250561 -0.149311 0.150555 -0.193078 0.146539 0.363038 -0.662354 0.491540 -0.248963 -0.653560 0.180030 0.200209 0.194619 0.450441 -0.215993 0.184515 0.178435 0.171805 0.087897 -0.170802 -0.164832 -0.141067 0.145498 -0.144711 0.177466 -0.140441 0.147709 0.149222 0.146487 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 13 14 18 22 23 27 31 35 36 38 41 43 44 49 53 54 55 56 58 60 C C C C C C C C C C C P C C C Au C C O C O C C C C C C C 0.105666 0.090220 -0.012200 0.017340 -0.146346 -0.043951 -0.040928 0.167872 -0.206396 0.042352 0.045045 0.638627 -0.026516 -0.030693 -0.030425 -0.250561 0.001245 -0.046539 0.192224 0.325895 -0.203120 0.318763 0.087897 -0.025305 0.012634 0.006642 0.004511 0.006046 1.00000 3.30234760e+00 2.58828073e-01 -1.67368784e+00 4.90885776e+02 7.38019604e+00 5.29002062e+02 4.14631891e+01 3.97185547e+00 3.30869016e+02 -1224.4559 -4.9251 0.0008 0.0009 0.0010 4.2665 6.0128 15.9755 22.7807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1224.4559 15.6918 22.5566 30.8386 33.6968 38.3671 42.4099 43.3575 51.2922 66.5094 81.1241 81.7012 90.6758 98.0346 103.5339 106.9875 115.9907 128.4358 134.0058 151.7486 159.1505 162.5131 166.5260 173.4455 182.6526 188.3879 191.3268 203.2499 211.2980 217.2532 219.8035 243.5503 247.6012 251.9327 265.4443 277.2455 287.9437 300.8327 324.0702 338.8163 344.8365 370.7824 410.9202 421.8403 452.3146 455.2493 469.8762 484.6963 503.0669 548.8319 563.6763 585.1468 598.6993 630.0206 648.5987 667.2883 689.4513 715.2733 716.2944 722.0728 737.1077 739.2406 741.9228 784.5600 787.0035 818.9985 821.7445 860.9809 868.9388 880.8355 883.5133 883.9720 919.1925 925.6622 933.6253 952.0946 966.4885 976.9659 982.0655 987.9329 989.4344 995.2155 996.9723 998.7161 1000.9384 1014.1017 1016.4649 1026.4421 1030.1185 1057.5771 1072.7033 1090.2201 1109.2976 1110.7543 1134.4620 1142.4481 1159.5094 1162.1765 1182.5541 1185.6970 1195.8255 1199.2311 1207.7576 1214.5033 1237.3901 1241.1508 1262.7744 1293.7632 1296.6304 1326.9864 1332.3195 1350.6518 1352.2224 1360.6323 1365.1476 1370.4106 1375.8858 1384.6780 1422.4166 1438.9509 1454.8719 1468.3424 1474.0654 1474.8086 1479.2264 1480.3574 1485.4235 1486.0944 1487.4472 1496.1137 1498.2761 1499.3977 1504.6791 1505.4142 1510.0734 1515.8726 1522.1141 1523.4269 1526.6756 1528.8829 1532.7928 1539.1638 1541.5575 1571.5881 1590.1152 1624.2487 1627.7042 1650.4961 1653.3340 2988.9559 3030.3572 3048.7922 3059.9558 3060.9851 3062.1974 3062.8467 3063.6711 3082.4016 3113.9491 3121.2498 3130.2942 3146.3645 3146.5022 3147.7160 3148.2537 3153.9810 3155.6064 3155.9157 3156.8830 3168.2086 3172.5185 3176.8770 3181.6482 3183.5270 3184.7769 3186.0792 3187.7115 3197.0599 3201.5099 3203.6796 3214.2285 3215.6877 3744.6396 1.1666 4.9139 4.4830 3.8577 4.3020 3.9244 4.3737 3.7254 4.6173 3.5143 3.4588 2.8069 3.5917 2.4967 2.9408 4.1555 1.9153 1.9983 3.6902 2.6408 3.0865 2.6193 3.5236 2.0703 2.6084 1.7934 1.1983 1.3648 1.0516 3.2691 1.1852 2.7054 2.5085 2.6509 2.6997 1.9011 2.0621 3.1219 4.4037 3.7824 3.6023 3.2456 4.2356 3.0058 3.4048 2.7860 1.2283 2.5377 3.8049 4.0288 5.8900 4.5633 4.3849 6.2766 5.2434 4.1076 5.2542 4.9524 2.3758 1.8507 3.5897 4.1241 4.1799 1.7821 1.9458 4.4586 1.1620 1.2475 4.1511 1.4193 1.2494 1.2891 1.0755 2.4010 1.6981 1.8919 1.5515 1.3484 1.3916 1.3883 1.3853 2.5297 1.2930 1.7088 1.4162 6.0885 6.1056 5.4256 1.3508 2.1934 2.2549 1.1041 1.5660 1.4852 1.9411 3.2436 1.7162 1.2241 1.2364 1.2609 1.1035 1.1069 1.3850 1.1366 2.0745 3.9749 2.6386 1.3988 1.4827 3.5240 4.0206 1.2101 1.2093 2.0328 2.5809 1.2126 1.2972 2.0542 1.2309 1.2158 1.1818 1.1047 1.0592 2.9411 1.0488 1.0488 1.0504 2.1236 1.0492 1.3463 1.0447 1.2706 1.0798 1.3064 1.9120 1.0651 1.0933 1.1276 1.5469 1.1905 1.0726 1.3214 1.7188 1.3538 1.5159 5.7303 5.2590 5.6013 5.5629 1.0736 1.0545 1.0449 1.0328 1.0330 1.0327 1.0403 1.0350 1.0464 1.0959 1.1001 1.1084 1.1040 1.1046 1.0930 1.1048 1.1039 1.1041 1.1066 1.1034 1.0912 1.1045 1.0975 1.0865 1.0875 1.1067 1.0871 1.0889 1.0908 1.0918 1.0941 1.0980 1.0973 1.0664 1.0305 0.0007 0.0013 0.0022 0.0029 0.0034 0.0046 0.0041 0.0072 0.0092 0.0134 0.0110 0.0174 0.0141 0.0186 0.0280 0.0152 0.0194 0.0390 0.0358 0.0461 0.0408 0.0576 0.0367 0.0513 0.0375 0.0258 0.0332 0.0277 0.0909 0.0337 0.0946 0.0906 0.0991 0.1121 0.0861 0.1007 0.1665 0.2725 0.2558 0.2524 0.2629 0.4214 0.3151 0.4104 0.3402 0.1598 0.3513 0.5673 0.7150 1.1026 0.9206 0.9260 1.4679 1.2996 1.0776 1.4715 1.4928 0.7182 0.5685 1.1491 1.3279 1.3556 0.6463 0.7101 1.7620 0.4623 0.5448 1.8467 0.6488 0.5746 0.5935 0.5354 1.2121 0.8721 1.0104 0.8539 0.7583 0.7908 0.7983 0.7990 1.4762 0.7572 1.0042 0.8359 3.6891 3.7168 3.3680 0.8446 1.4454 1.5287 0.7732 1.1354 1.0796 1.4719 2.4943 1.3595 0.9741 1.0187 1.0444 0.9298 0.9379 1.1903 0.9878 1.8714 3.6076 2.4790 1.3795 1.4687 3.6561 4.2049 1.3006 1.3028 2.2173 2.8339 1.3417 1.4468 2.3205 1.4674 1.4832 1.4738 1.4033 1.3559 3.7691 1.3522 1.3542 1.3655 2.7632 1.3678 1.7755 1.3818 1.6830 1.4404 1.7444 2.5688 1.4420 1.4923 1.5419 2.1242 1.6396 1.4847 1.8444 2.4065 1.9700 2.2583 8.9070 8.2093 8.9902 8.9593 5.6513 5.7056 5.7222 5.6979 5.7024 5.7052 5.7499 5.7236 5.8579 6.2612 6.3146 6.3990 6.4394 6.4434 6.3809 6.4514 6.4701 6.4777 6.4939 6.4789 6.4535 6.5495 6.5262 6.4801 6.4939 6.6137 6.5018 6.5194 6.5692 6.5936 6.6161 6.6833 6.6853 8.8103 10899.2812 2.5305 3.6273 2.7394 0.6561 0.8833 0.6430 0.5806 2.1620 2.2148 0.3040 0.6166 0.2378 3.0011 1.8442 1.6998 0.6871 6.7200 1.4736 1.6648 0.1888 2.8741 0.0056 1.4220 0.3001 0.9009 0.2166 0.3824 0.0135 3.2258 0.0899 13.9927 0.7702 2.0328 2.3326 0.6832 0.4527 0.2753 11.5542 7.6488 1.0248 4.1467 15.4265 0.3078 10.2362 23.5584 140.1209 8.7624 6.7389 6.3516 11.8156 8.8003 6.7829 2.8067 38.4015 8.0519 3.4259 37.2960 21.9660 44.6817 1.4045 14.9435 13.7339 8.4745 73.4037 19.1169 0.0455 2.4223 1.2763 0.6641 6.5679 8.3342 247.2035 6.4675 3.9179 35.0763 5.6434 1.6357 3.2905 45.7246 46.5396 100.2244 8.8280 123.8882 14.6613 0.5756 213.8546 67.1361 3.2770 6.3326 4.3042 25.4836 40.1045 77.0112 3.1669 12.6147 33.5435 10.2002 11.3581 1.1881 0.2865 2.4318 9.9992 0.5300 6.4295 14.9320 16.6394 10.0942 52.9950 52.9036 25.2736 9.6486 10.1462 27.6627 115.8601 4.0614 23.2572 5.2830 63.1170 11.3203 19.7209 27.4595 0.3868 25.3732 0.0730 0.4021 16.4642 8.7077 17.1712 4.2843 9.2190 34.3372 8.0569 36.1944 13.7749 10.8359 7.1359 11.8160 25.2261 15.9179 16.0700 35.1582 34.0201 28.7877 99.0257 7.4993 7.4873 12.4767 3.1679 2.9052 1702.5171 31.7626 15.3066 5.7584 4.3811 97.0979 40.8563 604.5201 3.0272 34.6249 29.4318 15.1818 7.6404 18.2053 1.3713 4.4769 5.2823 19.8827 1.0631 33.6952 27.7639 12.2450 10.1956 17.0974 0.6227 0.9310 1.1925 21.6581 31.3587 42.5819 36.7238 44.0886 84.0762 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 -0.02 0.01 0.02 -0.02 0.00 0.01 -0.01 -0.05 -0.01 0.03 0.03 -0.02 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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