Gaussian 16 GINC-C11-4 INGALSC TpBr3Ir-H-phen ES64L-G16RevC.01 13-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 39 (5D, 7F) def2SVP RM06 def2SVP FOpt #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine 1186.3647 0 1 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.7112,3.0455,12.6042;17.7423,2.2747,15.637;18.2223,3.251,14.8353;15.7242,1.6689,14.2304;15.8695,2.4239,13.1083;17.8497,.3121,14.0342;18.2267,.8426,12.846;18.8538,4.1216,15.6131;18.7987,3.7142,16.9596;18.0739,2.5317,16.9216;14.654,2.6409,12.5954;13.6836,2.0319,13.41;14.4087,1.4311,14.428;18.863,-.1134,12.18;18.9417,-1.2911,12.9445;18.2781,-.9669,14.1195;16.949,1.1083,15.0161;16.5541,.3652,15.8705;11.8431,2.0275,13.1698;19.5194,4.5652,18.4447;19.7344,-2.9066,12.4871;17.5883,1.456,18.356;19.6902,5.6498,14.9642;18.015,-2.0519,15.6036;19.5257,.1166,10.4559;13.7357,.4607,15.8596;14.327,3.5754,11.0308;16.2935,5.5124,13.5455;17.0858,4.9756,12.5165;17.4255,5.8302,11.4547;17.0142,7.1624,11.4326;16.2368,7.6774,12.4683;15.8735,6.8416,13.5224;15.9965,4.884,14.3958;18.0159,5.4473,10.6127;17.2999,7.8033,10.5914;15.9111,8.722,12.4511;15.2586,7.2289,14.3418;17.3086,2.8966,11.0828;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/ingalsc/TpBr3Ir-H-phen/Gau-30112.inp" -scrdir="/cluster/work/users/ingalsc/TpBr3Ir-H-phen/" LindaWorkers=c11-4-ib NProcShared=40 mem=25GB chk=TpBr3Ir-H-phen.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine 1/10=4,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-54,75=-5,140=1/1,2,3 4//1 5/5=2,38=5/2 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=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=15,26=4/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-54,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TpBr3Ir-H-phen 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 39 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 12 12 12 12 12 1 1 1 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 1 1 1 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 (Enter /cluster/software/Gaussian/g16_C.01/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 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 29 30 30 31 31 32 32 33 5 7 29 39 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 33 34 30 31 35 32 36 33 37 38 2.0081 2.2754 2.0307 1.5808 1.3514 1.3514 1.5412 1.3273 1.3602 1.3514 1.5594 1.337 1.3548 1.3515 1.5522 1.3275 1.4079 1.8591 1.3876 1.8571 1.8575 1.4057 1.8515 1.3867 1.8561 1.8559 1.4063 1.8614 1.3877 1.8567 1.8572 1.1992 1.4053 1.3942 1.0983 1.4046 1.3945 1.0974 1.3937 1.0954 1.3934 1.0943 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 7 29 3 3 10 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 29 29 33 1 1 28 29 29 31 30 30 32 31 31 33 28 28 32 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 7 29 39 39 39 10 17 17 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 33 34 34 28 30 30 31 35 35 32 36 36 33 37 37 32 38 38 83.1884 91.2967 88.7887 93.944 88.2543 109.8396 119.3812 130.7792 107.1725 108.7987 122.0969 128.875 118.4787 133.4157 108.0248 109.7307 121.0298 129.0115 114.1578 138.8039 106.946 110.6133 123.2778 126.1078 103.9358 128.1007 127.9626 108.4375 124.0401 127.5164 109.5727 124.511 125.9057 104.6028 127.6269 127.7696 108.9926 123.9057 127.0997 110.9248 123.1207 125.9501 103.757 128.2144 128.0269 108.6221 123.9409 127.4299 109.5806 110.1458 110.5766 108.7469 108.8498 108.9031 121.4631 120.0541 118.4817 120.337 122.443 117.2171 121.4655 119.8525 118.6771 120.3779 119.621 119.9998 119.0809 120.4667 120.4514 120.3863 119.5912 120.0219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 7 7 1 1 29 29 5 5 -1 -2 174.4851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.656 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 7 7 29 29 39 39 5 5 39 39 5 5 39 39 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 33 33 34 34 29 29 34 34 1 1 28 28 29 29 35 35 30 30 36 36 31 31 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 5 5 5 5 5 5 7 7 7 7 29 29 29 29 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 4 11 4 11 4 11 6 14 6 14 28 30 28 30 8 8 9 22 9 22 4 6 18 4 6 18 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 1 30 1 30 32 38 32 38 31 35 31 35 32 36 32 36 33 37 33 37 28 38 28 38 51.4179 -132.2974 -126.2381 50.0467 145.5359 -38.1794 -52.7738 131.3317 -141.079 43.0265 46.488 -134.1526 135.2363 -45.4043 -0.0575 179.8324 -0.182 178.9824 179.9448 -0.8908 -57.2574 62.3355 -177.2456 122.6057 -117.8014 2.6175 0.2747 179.9269 176.2679 -0.895 -8.7814 174.0557 0.5266 -178.9963 -173.9777 6.4995 66.3039 -54.1439 -172.658 -119.8398 119.7125 1.1984 -175.6488 5.4761 0.9174 -177.9578 -175.8233 1.3512 9.1918 -173.6337 -0.7761 178.32 173.6917 -7.2122 -70.8579 49.2401 167.7206 115.2212 -124.6809 -6.2003 174.6668 -6.0622 -1.4174 177.8535 -0.3751 179.9456 179.9849 0.3055 0.329 -178.798 -179.991 0.8819 -0.5848 179.6817 178.2708 -1.4627 0.0278 179.5312 179.7608 -0.7357 0.9367 -179.4989 -178.3091 1.2554 -0.081 -179.1366 -179.6465 1.2978 178.7023 -0.6898 -0.907 179.7009 -0.1519 -179.8576 179.4633 -0.2423 -178.2776 2.5461 1.1006 -178.0756 -0.6747 179.7465 178.511 -1.0678 -0.2014 -179.8417 179.3758 -0.2645 0.607 -179.6886 -179.7526 -0.0482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 39 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00359 0.00415 0.00610 0.00703 0.01034 0.01258 0.01392 0.01404 0.01427 0.01624 0.01694 0.01712 0.01785 0.01881 0.01988 0.02143 0.02233 0.02312 0.02375 0.02463 0.02567 0.02739 0.02887 0.02987 0.03021 0.03119 0.04081 0.04380 0.04468 0.04626 0.04684 0.04965 0.05171 0.05317 0.06135 0.06651 0.07123 0.07905 0.10084 0.10261 0.10773 0.11005 0.11553 0.11689 0.12076 0.12310 0.13736 0.14286 0.14692 0.15134 0.15705 0.16255 0.16553 0.16597 0.16833 0.17319 0.17523 0.17697 0.18149 0.18268 0.18354 0.18522 0.18954 0.19485 0.20219 0.20570 0.21017 0.21279 0.21565 0.22256 0.22928 0.23184 0.23208 0.23509 0.24405 0.25033 0.25483 0.26095 0.26523 0.28155 0.28875 0.29311 0.31009 0.33858 0.34482 0.34749 0.35196 0.35205 0.35578 0.36367 0.37980 0.40565 0.41088 0.41501 0.41856 0.42079 0.42269 0.43880 0.45206 0.45367 0.46931 0.47514 0.47658 0.47744 0.48789 0.51591 0.55394 0.55627 0.56131 1.13694 -6.49305723e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.72710 4.21671 3.78415 2.98502 2.55515 2.55452 2.92194 2.50656 2.57317 2.55441 2.95190 2.53284 2.55383 2.55585 2.92895 2.50365 2.66019 3.51139 2.62425 3.50611 3.50685 2.65547 3.49154 2.62099 3.50424 3.50321 2.65836 3.51016 2.62538 3.50573 3.50646 2.26807 2.65593 2.62979 2.07517 2.65583 2.63819 2.07468 2.63135 2.06906 2.63820 2.06746 2.06899 1.49528 1.69246 1.55604 1.67284 1.53917 1.91314 2.07725 2.29052 1.87387 1.89416 2.13442 2.25344 2.08433 2.30765 1.89036 1.91039 2.09083 2.28132 2.03779 2.36609 1.87591 1.93000 2.13385 2.21901 1.81305 2.23533 2.23479 1.89468 2.16069 2.22781 1.90649 2.17460 2.20198 1.82922 2.22486 2.22910 1.90444 2.16293 2.21573 1.93117 2.11917 2.23275 1.81130 2.23531 2.23658 1.89595 2.15873 2.22824 1.89984 1.90268 1.93872 1.89758 1.90689 1.91759 2.11350 2.09003 2.07938 2.15381 2.06261 2.05622 2.11255 2.09381 2.07681 2.09797 2.08952 2.09543 2.08450 2.09967 2.09892 2.09971 2.09046 2.09294 3.18774 3.07179 0.81646 -2.37485 -2.25532 0.83655 2.49073 -0.70059 -0.81531 2.42790 -2.36348 0.87973 0.83708 -2.46363 2.38913 -0.91158 0.00655 -3.07068 -0.00353 3.13445 3.06320 -0.08200 -1.03468 1.03273 -3.13499 2.18757 -2.02821 0.08725 -0.00707 3.10889 3.08880 -0.01401 -0.10039 3.07998 0.00949 -3.11880 -3.08023 0.07466 1.10996 -0.96065 -3.05337 -2.08982 2.12276 0.03004 -3.08288 0.07406 0.01310 -3.11314 -3.05768 0.00939 0.04944 3.11651 -0.00961 3.10897 -3.11173 0.00686 -1.15526 0.91357 2.99962 1.94344 -2.27091 -0.18486 3.04088 -0.08684 -0.00560 -3.13332 0.00485 -3.14110 -3.10956 0.02768 -0.00072 -3.13852 -3.13796 0.00742 -0.00716 3.13481 3.11879 -0.02243 -0.00152 3.12627 3.13970 -0.01570 -0.00015 -3.13777 3.12643 -0.01119 0.00588 -3.11153 -3.13969 0.02609 2.94083 -0.04219 -0.17540 3.12476 -0.00456 -3.13254 3.11182 -0.01616 -2.92192 0.21471 0.06956 -3.07699 -0.05040 3.11604 3.09611 -0.02064 0.00186 -3.12441 3.11852 -0.00774 0.02531 -3.12992 -3.13161 -0.00365 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.72711 4.21670 3.78415 2.98503 2.55515 2.55452 2.92194 2.50656 2.57317 2.55441 2.95190 2.53285 2.55383 2.55585 2.92895 2.50365 2.66019 3.51139 2.62425 3.50611 3.50685 2.65547 3.49154 2.62099 3.50424 3.50321 2.65836 3.51016 2.62538 3.50573 3.50646 2.26807 2.65592 2.62979 2.07517 2.65583 2.63819 2.07468 2.63135 2.06906 2.63820 2.06746 2.06899 1.49528 1.69246 1.55605 1.67284 1.53918 1.91314 2.07725 2.29052 1.87387 1.89416 2.13441 2.25344 2.08433 2.30765 1.89036 1.91039 2.09083 2.28132 2.03779 2.36609 1.87592 1.93000 2.13385 2.21901 1.81305 2.23533 2.23479 1.89468 2.16069 2.22782 1.90649 2.17460 2.20198 1.82922 2.22486 2.22910 1.90444 2.16293 2.21573 1.93117 2.11917 2.23275 1.81130 2.23530 2.23658 1.89595 2.15873 2.22824 1.89984 1.90268 1.93873 1.89758 1.90689 1.91758 2.11350 2.09003 2.07938 2.15381 2.06261 2.05622 2.11255 2.09381 2.07681 2.09797 2.08952 2.09543 2.08450 2.09967 2.09892 2.09971 2.09046 2.09294 3.18774 3.07179 0.81648 -2.37486 -2.25530 0.83654 2.49075 -0.70060 -0.81530 2.42788 -2.36348 0.87971 0.83707 -2.46364 2.38914 -0.91158 0.00655 -3.07068 -0.00353 3.13445 3.06320 -0.08200 -1.03467 1.03274 -3.13499 2.18758 -2.02820 0.08726 -0.00707 3.10890 3.08878 -0.01401 -0.10043 3.07997 0.00950 -3.11879 -3.08022 0.07468 1.10998 -0.96063 -3.05334 -2.08980 2.12277 0.03006 -3.08285 0.07409 0.01310 -3.11314 -3.05770 0.00939 0.04942 3.11650 -0.00961 3.10898 -3.11173 0.00686 -1.15524 0.91358 2.99964 1.94346 -2.27090 -0.18484 3.04091 -0.08682 -0.00560 -3.13332 0.00484 -3.14110 -3.10956 0.02768 -0.00072 -3.13852 -3.13796 0.00742 -0.00716 3.13481 3.11879 -0.02243 -0.00152 3.12626 3.13970 -0.01571 -0.00015 -3.13777 3.12644 -0.01118 0.00588 -3.11153 -3.13969 0.02609 2.94082 -0.04219 -0.17541 3.12476 -0.00456 -3.13254 3.11182 -0.01615 -2.92191 0.21471 0.06957 -3.07699 -0.05040 3.11604 3.09611 -0.02064 0.00186 -3.12441 3.11852 -0.00775 0.02531 -3.12992 -3.13161 -0.00365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000135 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.727362e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 29 30 30 31 31 32 32 33 5 7 29 39 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 33 34 30 31 35 32 36 33 37 38 1.9723 2.2314 2.0025 1.5796 1.3521 1.3518 1.5462 1.3264 1.3617 1.3517 1.5621 1.3403 1.3514 1.3525 1.5499 1.3249 1.4077 1.8581 1.3887 1.8554 1.8557 1.4052 1.8476 1.387 1.8544 1.8538 1.4067 1.8575 1.3893 1.8552 1.8555 1.2002 1.4055 1.3916 1.0981 1.4054 1.3961 1.0979 1.3924 1.0949 1.3961 1.0941 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 29 3 3 10 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 29 29 33 1 1 28 29 29 31 30 30 32 31 31 33 28 28 32 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 7 29 39 39 39 10 17 17 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 33 34 34 28 30 30 31 35 35 32 36 36 33 37 37 32 38 38 85.6733 96.9709 89.1546 95.8468 88.1882 109.6151 119.0176 131.2372 107.3651 108.5272 122.293 129.1127 119.4234 132.2189 108.3096 109.4574 119.7955 130.7103 116.757 135.5672 107.482 110.5809 122.2606 127.1398 103.8803 128.0752 128.0439 108.5571 123.7983 127.6443 109.2339 124.5956 126.164 104.8065 127.4752 127.7183 109.1166 123.9267 126.9517 110.648 121.4194 127.927 103.7796 128.0736 128.1464 108.63 123.6863 127.6686 108.853 109.0154 111.0807 108.7233 109.2565 109.8698 121.0948 119.75 119.1395 123.4045 118.179 117.8127 121.0404 119.9667 118.9923 120.2047 119.7208 120.0592 119.4329 120.302 120.2592 120.3044 119.7745 119.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 7 1 29 5 -1 182.6443 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 29 29 39 39 5 5 39 39 5 5 39 39 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 33 33 34 34 29 29 34 34 1 1 28 28 29 29 35 35 30 30 36 36 31 31 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 5 5 5 5 5 5 7 7 7 7 29 29 29 29 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 4 11 4 11 4 11 6 14 6 14 28 30 28 30 8 8 9 22 9 22 4 6 18 4 6 18 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 1 30 1 30 32 38 32 38 31 35 31 35 32 36 32 36 33 37 33 37 28 38 28 46.7799 -136.0691 -129.2205 47.9305 142.7084 -40.1406 -46.7137 139.1085 -135.4175 50.4047 47.961 -141.1557 136.8873 -52.2294 0.3754 -175.9369 -0.2022 179.5909 175.5084 -4.6985 -59.2829 59.1709 -179.6219 125.3383 -116.2079 4.9993 -0.4052 178.1262 176.9754 -0.8025 -5.752 176.47 0.5439 -178.6941 -176.4844 4.2776 63.596 -55.0413 -174.9453 -119.7376 121.625 1.7211 -176.6359 4.2436 0.7505 -178.37 -175.1921 0.538 2.8325 178.5626 -0.5505 178.1311 -178.2889 0.3928 -66.1914 52.3437 171.8658 111.3512 -130.1137 -10.5917 174.2297 -4.9754 -0.3209 -179.526 0.2777 -179.972 -178.1644 1.586 -0.0412 -179.8241 -179.7916 0.4254 -0.41 179.6114 178.6932 -1.2854 -0.087 179.1218 179.8916 -0.8996 -0.0086 -179.7811 179.1314 -0.641 0.3367 -178.2775 -179.8911 1.4947 168.4971 -2.4174 -10.0499 179.0356 -0.2615 -179.4814 178.2942 -0.9256 -167.4135 12.302 3.9858 -176.2987 -2.8879 178.5358 177.3938 -1.1825 0.1064 -179.0152 178.6779 -0.4437 1.45 -179.3312 -179.4279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186.3647 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.7112,3.0455,12.6042;17.7423,2.2747,15.637;18.2223,3.251,14.8353;15.7242,1.6689,14.2304;15.8695,2.4239,13.1083;17.8497,.3121,14.0342;18.2267,.8426,12.846;18.8538,4.1216,15.6131;18.7987,3.7142,16.9597;18.0739,2.5317,16.9217;14.654,2.6409,12.5954;13.6836,2.0319,13.41;14.4087,1.4312,14.428;18.863,-.1134,12.18;18.9417,-1.2911,12.9445;18.2781,-.9669,14.1194;16.949,1.1083,15.0161;16.5541,.3652,15.8705;11.8431,2.0275,13.1698;19.5194,4.5652,18.4447;19.7344,-2.9066,12.4871;17.5883,1.456,18.356;19.6902,5.6498,14.9642;18.015,-2.0519,15.6036;19.5257,.1166,10.4559;13.7357,.4607,15.8596;14.327,3.5754,11.0308;16.2935,5.5124,13.5455;17.0858,4.9756,12.5164;17.4255,5.8302,11.4547;17.0142,7.1624,11.4326;16.2368,7.6774,12.4683;15.8735,6.8417,13.5224;15.9965,4.884,14.3958;18.0159,5.4473,10.6127;17.2999,7.8033,10.5914;15.9111,8.722,12.4511;15.2586,7.2289,14.3418;17.3086,2.8966,11.0828;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 0.000000 3.129410 0.000000 2.298164 1.351393 0.000000 2.913343 2.533381 3.018182 0.000000 2.008084 3.150267 3.033619 1.360241 0.000000 3.088025 2.536209 3.068836 2.529209 3.039450 0.000000 2.275395 3.174184 3.123779 2.976864 2.850608 1.354755 0.000000 3.393690 2.155699 1.327262 4.209708 4.250008 4.244230 4.336155 0.000000 4.538734 2.222091 2.249345 4.591808 5.007869 4.586214 5.049332 1.407899 0.000000 4.363047 1.351401 2.211827 3.675317 4.406003 3.648848 4.414448 2.201917 1.387553 0.000000 3.083904 4.350057 4.257090 2.182503 1.337005 4.207846 4.007666 5.379362 6.113737 5.515784 0.000000 4.230640 4.635874 4.911004 2.229131 2.241166 4.550123 4.729971 5.995945 6.449405 5.644092 1.405706 0.000000 4.103528 3.644983 4.245181 1.351370 2.204801 3.639705 4.174468 5.329332 5.558242 4.567574 2.209523 1.386741 0.000000 3.388996 4.348526 4.333577 4.151209 4.032454 2.155441 1.327479 5.451689 6.123658 5.486523 5.047261 5.739496 5.223011 0.000000 4.520697 4.626371 4.972268 4.557112 4.823556 2.224917 2.252441 6.035457 6.418349 5.584309 5.828144 6.237538 5.491737 1.406343 0.000000 4.326296 3.619124 4.278544 3.671789 4.280345 1.351514 2.213192 5.334322 5.500044 4.487093 5.336020 5.532247 4.562669 2.198150 1.387747 0.000000 3.186131 1.541201 2.499049 1.559427 2.556613 1.552175 2.532300 3.614503 3.740273 2.631027 3.670975 3.754433 2.627408 3.633092 3.744254 2.622375 0.000000 4.380865 2.261088 3.490329 2.253504 3.512390 2.247971 3.489003 4.411958 4.176191 2.847488 4.417613 4.131779 2.796347 4.379498 4.123777 2.795193 1.199199 0.000000 5.982559 6.399137 6.705683 4.039427 4.046341 6.306274 6.500748 7.713972 8.098743 7.290648 2.933797 1.856138 2.919138 7.405596 7.839280 7.160869 5.506794 5.678976 0.000000 6.300019 4.035749 4.054219 6.368018 6.810598 6.350479 6.846442 2.942365 1.857072 2.923050 7.847873 8.113065 7.216294 7.846323 8.054894 7.131037 5.505605 5.749692 9.653525 0.000000 6.287660 6.382482 6.761349 6.328948 6.613426 4.038014 4.056822 7.742242 8.044483 7.210892 7.523104 7.864665 7.137632 2.942038 1.856681 2.923635 5.502122 5.680363 9.331906 9.558501 0.000000 5.968679 2.843745 4.002395 4.532167 5.606230 4.478193 5.580630 4.028724 2.918009 1.857496 6.572548 6.327794 5.053640 6.498444 6.217849 4.928900 3.418188 2.904610 7.760870 3.661200 7.621056 0.000000 4.033390 3.954530 2.815222 5.666967 5.333722 5.722196 5.453273 1.859052 2.919436 4.020815 6.326770 7.182166 6.780741 6.453661 7.267465 6.818212 5.304917 6.211562 8.827112 3.649584 8.907825 5.788857 0.000000 5.922243 4.335343 5.362271 4.580183 5.555455 2.842340 4.003383 6.230236 5.975053 4.769690 6.509101 6.344362 5.149675 4.024679 2.916883 1.857242 3.386489 2.836924 7.788346 7.356642 3.660508 4.479109 7.907691 0.000000 4.060344 5.889148 5.540995 5.577436 5.072164 3.956227 2.815510 6.564169 7.467941 7.053116 5.889303 6.820993 6.609802 1.861360 2.918231 4.018934 5.330913 6.181469 8.368987 9.143847 3.648125 8.243693 7.139196 5.786500 0.000000 5.751830 4.403691 5.381868 2.840491 3.997132 4.503190 5.421862 6.297409 6.117953 4.923014 4.031297 2.910676 1.855853 6.337064 6.218419 5.069484 3.384678 2.819979 3.643133 7.548492 7.661384 4.697272 7.948826 4.969028 7.927353 0.000000 3.769446 5.879866 5.454657 3.977954 2.832116 5.663777 5.096146 6.464336 7.427449 7.059057 1.851544 2.908088 4.018143 5.958413 6.974239 6.766284 5.370690 6.219939 3.625073 9.105287 8.565973 8.293747 6.966933 8.134997 6.270562 5.776543 0.000000 2.996894 4.117792 3.240106 3.945331 3.148000 5.450129 5.102378 3.572759 4.600700 4.842840 3.440403 4.352452 4.581285 6.333746 7.325460 6.800689 4.689246 5.653973 5.664987 5.941886 9.156380 6.424376 3.683603 8.026128 7.007691 6.116961 3.734018 0.000000 2.030693 4.178909 3.105315 3.965512 2.888022 4.963352 4.300226 3.666628 4.926158 5.133659 3.372079 4.586794 4.835688 5.400801 6.549717 6.269248 4.606835 5.726049 6.050151 6.421404 8.315262 6.836681 3.637100 7.731701 5.814508 6.540930 3.432021 1.405308 0.000000 3.026080 5.498485 4.326188 5.283424 4.093656 6.105988 5.239680 4.717168 6.055381 6.417788 4.376529 5.679043 6.106782 6.157794 7.431802 7.350354 5.933559 7.079861 6.968837 7.405706 9.095487 8.172397 4.180647 8.926838 6.168787 7.864384 3.855406 2.398659 1.404648 0.000000 4.336741 6.488236 5.323329 6.298455 5.154815 7.375214 6.588555 5.487040 6.754508 7.259254 5.231396 6.428499 6.972024 7.544146 8.801372 8.654617 7.035558 8.130761 7.491736 7.886150 10.483150 8.990403 4.681979 10.163835 7.543586 8.675276 4.499958 2.776027 2.441806 1.394463 0.000000 4.862721 6.441711 5.397961 6.282425 5.305020 7.700682 7.128610 5.420503 6.514770 7.048762 5.280861 6.267099 6.796874 8.226516 9.379611 9.034152 7.081769 8.071119 7.191490 7.495218 11.146888 8.671639 4.718693 10.375496 8.487178 8.356803 4.747643 2.418765 2.832481 2.419170 1.393660 0.000000 4.316306 5.368483 4.487045 5.223078 4.437110 6.841202 6.479512 4.544414 5.491124 5.913729 4.471344 5.286003 5.677972 7.688376 8.711460 8.192153 6.021576 6.922488 6.288464 6.534810 10.535925 7.437062 4.250401 9.381512 8.244287 7.123833 4.389582 1.394179 2.442106 2.776118 2.402377 1.393361 0.000000 3.087094 3.375884 2.795417 3.230802 2.779564 4.946436 4.869198 3.198009 3.974198 4.028475 3.174157 3.802038 3.800546 6.172550 6.993753 6.286079 3.943101 4.785896 5.187815 5.376417 8.849180 5.474321 3.814824 7.323926 7.120867 5.178696 3.977830 1.098308 2.174202 3.404040 3.874027 3.402355 2.147195 0.000000 3.134821 5.948401 4.764107 5.710980 4.469425 6.172871 5.122066 5.240538 6.625691 6.950297 4.807269 6.185364 6.610431 5.839068 7.190309 7.314849 6.273378 7.457124 7.505832 8.023583 8.732305 8.721906 4.666817 9.008155 5.542591 8.409281 4.157746 3.401767 2.170669 1.097372 2.148813 3.403212 3.873026 4.325211 0.000000 5.182383 7.497971 6.291731 7.304503 6.108914 8.262805 7.375291 6.417749 7.715069 8.274152 6.137402 7.370965 7.980170 8.224434 9.536362 9.503710 8.032756 9.151546 8.353714 8.779876 11.145524 10.033020 5.428855 11.079697 8.003682 9.714487 5.187147 3.871380 3.427536 2.157408 1.095406 2.160745 3.398530 4.969423 2.462564 0.000000 5.956979 7.420916 6.399835 7.276403 6.332391 8.774402 8.222121 6.310378 7.330945 7.936162 6.211337 7.116031 7.702035 9.319360 10.473306 10.112348 8.100909 9.052112 7.866446 8.137658 12.240989 9.511856 5.480403 11.421080 9.544588 9.197727 5.569053 3.412473 3.926820 3.413004 2.164827 1.094341 2.164396 4.303399 4.305085 2.496242 0.000000 5.151200 5.691188 4.985063 5.580506 4.998247 7.392554 7.199456 4.919011 5.633679 6.053480 4.946202 5.509714 5.860307 8.460116 9.386579 8.737101 6.385424 7.150144 6.331938 6.487159 11.233864 7.407261 4.745480 9.763329 9.159332 7.101431 5.017868 2.156711 3.427572 3.871323 3.398602 2.160589 1.095258 2.458823 4.968232 4.308443 2.495978 0.000000 1.580786 4.616904 3.878419 3.731599 2.529245 3.960235 2.858515 4.940853 6.117728 5.900100 3.066046 4.393682 4.663420 3.560926 4.865215 5.008766 4.335751 5.468057 5.914630 7.865686 6.444660 7.419777 5.321387 6.739801 3.610707 6.443396 3.058285 3.733321 2.535156 2.959356 4.290257 5.091558 4.855342 4.080148 2.688335 4.931266 6.144930 5.795887 0.000000 0.0394719 0.0377548 0.0331725 -483.17607 -483.17232 -483.17224 -483.17066 -62.82889 -62.82212 -62.82151 -62.81822 -62.81748 -62.81527 -62.81137 -62.81136 -62.80979 -56.55315 -56.54871 -56.54849 -56.54632 -56.54571 -56.54253 -56.54195 -56.54175 -56.54175 -56.54133 -56.54115 -56.53940 -56.53806 -56.53781 -56.53722 -56.53716 -56.53558 -56.53554 -56.53509 -56.53496 -56.53400 -56.53121 -56.53112 -56.53106 -56.53106 -56.52955 -56.52949 -14.51781 -14.50117 -14.48852 -14.48742 -14.47491 -14.47208 -10.36783 -10.36405 -10.35701 -10.35639 -10.34992 -10.34821 -10.32672 -10.31728 -10.31597 -10.24308 -10.24284 -10.24249 -10.24028 -10.23943 -10.23865 -8.88812 -8.88135 -8.88075 -8.87734 -8.87667 -8.87451 -8.87057 -8.87055 -8.86900 -6.86561 -6.67353 -6.66659 -6.66600 -6.66288 -6.66206 -6.65956 -6.65721 -6.65648 -6.65582 -6.65566 -6.65424 -6.65049 -6.64988 -6.64985 -6.64926 -6.64642 -6.64558 -6.64550 -6.64532 -6.64368 -6.64322 -6.63971 -6.63947 -6.63932 -6.63917 -6.63791 -6.63775 -3.70180 -2.73156 -2.72696 -2.72641 -2.72465 -2.72405 -2.72089 -2.72008 -2.72007 -2.71960 -2.71948 -2.71901 -2.71764 -2.71628 -2.71564 -2.71528 -2.71515 -2.71386 -2.71374 -2.71329 -2.71328 -2.71310 -2.71276 -2.71227 -2.70919 -2.70911 -2.70900 -2.70879 -2.70753 -2.70742 -2.70666 -2.70666 -2.70606 -2.70605 -2.70241 -2.70240 -2.70185 -2.70184 -2.70000 -2.69999 -2.69596 -2.69596 -2.69587 -2.69587 -2.69430 -2.69430 -2.06046 -2.04420 -2.04059 -1.11899 -1.10158 -1.09649 -0.91034 -0.89873 -0.89452 -0.89272 -0.88518 -0.88159 -0.84522 -0.84180 -0.83595 -0.83416 -0.81870 -0.80689 -0.79988 -0.79415 -0.77902 -0.77427 -0.73603 -0.73229 -0.65633 -0.64616 -0.63151 -0.62658 -0.61697 -0.60754 -0.59692 -0.59284 -0.58622 -0.56451 -0.55957 -0.52888 -0.52040 -0.51119 -0.50536 -0.49688 -0.46836 -0.46468 -0.45933 -0.45581 -0.45253 -0.45169 -0.44826 -0.44604 -0.44438 -0.44275 -0.44036 -0.43229 -0.42233 -0.41597 -0.40104 -0.39229 -0.38721 -0.38596 -0.38199 -0.38040 -0.37715 -0.37398 -0.36882 -0.34550 -0.34173 -0.34058 -0.33794 -0.33743 -0.33499 -0.33269 -0.33081 -0.32890 -0.32757 -0.32347 -0.31837 -0.31804 -0.31283 -0.30833 -0.30096 -0.29574 -0.28431 -0.28275 -0.28020 -0.27557 -0.26952 -0.26706 -0.25516 -0.25270 -0.22477 -0.10513 -0.04905 -0.03590 -0.02733 -0.02563 -0.02373 -0.01569 0.00391 0.00860 0.00952 0.01399 0.01518 0.01735 0.02070 0.02462 0.02553 0.02596 0.03032 0.03287 0.05813 0.07906 0.08455 0.10860 0.11527 0.11881 0.12029 0.12689 0.13417 0.14841 0.16259 0.16315 0.16768 0.17511 0.17790 0.18069 0.18656 0.19095 0.19416 0.19505 0.21423 0.23581 0.24866 0.25408 0.25716 0.25986 0.26491 0.28076 0.28569 0.29176 0.29638 0.29997 0.30140 0.30570 0.31386 0.31659 0.32209 0.32967 0.33721 0.34548 0.35106 0.36157 0.37004 0.37126 0.37855 0.38676 0.39403 0.39933 0.40658 0.41411 0.42355 0.42527 0.42920 0.43389 0.43766 0.44078 0.44636 0.44842 0.44967 0.45025 0.45396 0.46196 0.46435 0.46744 0.47068 0.47682 0.47827 0.48291 0.48506 0.48891 0.48989 0.49090 0.49233 0.49595 0.49675 0.50184 0.50293 0.50454 0.50767 0.50880 0.50918 0.51217 0.51348 0.51455 0.51540 0.51740 0.51978 0.52140 0.52369 0.52613 0.52959 0.53059 0.53315 0.53521 0.53689 0.54500 0.54809 0.55301 0.55575 0.55712 0.55866 0.56763 0.57095 0.57139 0.57547 0.57693 0.57967 0.58258 0.58728 0.59153 0.59700 0.60134 0.60508 0.61014 0.61485 0.61533 0.61961 0.62188 0.62422 0.62598 0.62767 0.62825 0.63468 0.63941 0.64161 0.64548 0.64927 0.65039 0.65482 0.65805 0.66130 0.66966 0.67263 0.68180 0.68426 0.68966 0.69810 0.70090 0.70924 0.71436 0.71645 0.72415 0.73890 0.74399 0.74506 0.75049 0.75352 0.75646 0.76011 0.76532 0.77276 0.77395 0.77947 0.78149 0.78866 0.79731 0.81020 0.81320 0.81866 0.84006 0.84335 0.84793 0.85697 0.86775 0.86835 0.87550 0.87656 0.88571 0.88842 0.89929 0.90027 0.90363 0.92104 0.93732 0.93763 0.94867 0.97139 0.97324 0.97442 0.98115 0.99470 1.00253 1.00747 1.01372 1.02168 1.02746 1.03600 1.04260 1.04547 1.06369 1.06966 1.07643 1.08067 1.09200 1.10040 1.10737 1.12123 1.13755 1.15543 1.17582 1.18176 1.18944 1.19335 1.20362 1.21280 1.21645 1.23170 1.23686 1.24004 1.24880 1.25516 1.26966 1.28444 1.28771 1.30170 1.31467 1.31806 1.33112 1.34350 1.36349 1.37406 1.37786 1.39790 1.40438 1.42122 1.43994 1.44832 1.45871 1.45955 1.46585 1.46714 1.47593 1.50496 1.51446 1.51998 1.52422 1.56235 1.56920 1.57837 1.57964 1.61081 1.61574 1.62861 1.63633 1.65243 1.66093 1.66810 1.68891 1.70898 1.71744 1.73479 1.74639 1.75048 1.75516 1.76238 1.77417 1.78651 1.79450 1.79729 1.80296 1.80776 1.81793 1.81874 1.83410 1.84982 1.85677 1.87723 1.88726 1.90972 1.91310 1.92013 1.93120 1.94580 1.95074 1.95478 1.98262 1.98903 1.99046 2.00117 2.00540 2.00816 2.03866 2.04682 2.06705 2.08488 2.09712 2.10175 2.10728 2.11622 2.13353 2.14281 2.15366 2.16281 2.16870 2.18967 2.19383 2.19922 2.20165 2.20591 2.21744 2.22416 2.25599 2.27790 2.28793 2.29731 2.30985 2.31944 2.32687 2.33378 2.34301 2.35214 2.37478 2.40939 2.41822 2.48223 2.49635 2.50479 2.50972 2.51675 2.52685 2.55177 2.56510 2.59343 2.62295 2.63037 2.63225 2.66849 2.67564 2.67816 2.68943 2.69350 2.69915 2.70475 2.71463 2.75174 2.76312 2.77506 2.83545 2.84033 2.85553 2.85923 2.86419 2.87882 2.88835 2.90530 2.92982 2.95639 2.98395 2.99070 3.00007 3.02842 3.11003 3.12372 3.18703 3.20927 3.39356 3.41815 3.43416 3.44830 3.45575 3.45616 3.45773 3.45919 3.46310 3.46392 3.47005 3.47174 3.47398 3.47719 3.47960 3.48399 3.48485 3.48802 3.48904 3.49418 3.49708 3.50031 3.50708 3.50829 3.52070 3.52573 3.52601 3.52948 3.56418 3.56627 3.56938 3.63107 3.63406 3.63662 3.65793 3.65914 3.66689 3.72405 3.72952 3.74022 3.79736 3.80030 3.80302 3.87999 3.88555 3.89144 3.89995 3.90220 3.90660 57.11586 359.14573 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 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C C C C C C H H H H H H 0.545213 -0.065104 -0.210538 -0.072918 -0.202820 -0.075918 -0.167137 0.027572 -0.130544 0.056278 0.052179 -0.124446 0.056322 0.033011 -0.133486 0.055663 0.138628 -0.082131 0.067840 0.051376 0.052408 0.057418 0.060410 0.058125 0.051820 0.074923 0.099980 -0.022793 -0.133333 -0.058182 -0.009260 -0.023727 -0.001438 -0.007558 0.010221 0.008306 0.009418 0.008009 -0.053787 -0.00000 -0.7353 -1.2534 0.9167 1.7181 -327.6468 -310.4014 -273.2481 -20.9285 0.6272 -21.6532 -23.8814 -6.6360 30.5174 -20.9285 0.6272 -21.6532 -16226.5208 -2006.4738 -12060.3748 -5301.7684 -1004.8279 -4510.1028 -4952.9810 -1016.7223 -4375.7064 -361.6088 -559326.6616 -21600.8385 -353453.9686 -38945.4182 -228938.9912 -33796.7043 -28454.7845 -211915.9868 -33743.2577 -95772.8554 -152771.2545 -66826.3563 -15315.4960 -74995.5544 -17020.9322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186.3647 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.4334,3.0252,12.6158;17.6068,2.2321,15.6304;18.0511,3.2026,14.8004;15.5917,1.5293,14.275;15.6742,2.3352,13.1805;17.7877,.3008,14.0203;18.1518,.9293,12.8807;18.7277,4.0741,15.5367;18.7287,3.6838,16.8892;18.0003,2.5015,16.8953;14.4347,2.5378,12.7124;13.5144,1.861,13.5307;14.29,1.2425,14.5001;18.9621,.1163,12.2192;19.1532,-1.0814,12.9319;18.3854,-.9111,14.0771;16.8586,1.0182,15.0324;16.523,.2514,15.8926;11.6696,1.8085,13.3501;19.5243,4.544,18.3277;20.1928,-2.5424,12.456;17.5935,1.4283,18.3536;19.567,5.5575,14.7964;18.1977,-2.0854,15.5014;19.707,.6065,10.5897;13.689,.2007,15.9108;14.0307,3.5332,11.2092;16.1954,5.6306,13.4896;16.9078,4.9531,12.4852;17.4336,5.7142,11.4272;17.3252,7.106,11.4183;16.6369,7.7616,12.4359;16.0591,7.0153,13.4646;15.7572,5.0652,14.3228;17.9433,5.2148,10.5929;17.7638,7.6794,10.5951;16.5372,8.851,12.422;15.5067,7.5218,14.2628;16.9906,2.8544,11.1091;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 0.000000 3.122058 0.000000 2.277191 1.352126 0.000000 2.895299 2.528214 3.020744 0.000000 1.972299 3.122126 3.004374 1.361664 0.000000 3.085562 2.520870 3.016274 2.529173 3.051419 0.000000 2.231384 3.091161 2.977094 2.976283 2.864436 1.351430 0.000000 3.362581 2.158282 1.326415 4.231132 4.230739 4.173746 4.156382 0.000000 4.513723 2.225009 2.248065 4.617036 4.990308 4.534321 4.897768 1.407714 0.000000 4.348568 1.351793 2.209699 3.689542 4.386124 3.626761 4.314145 2.201831 1.388693 0.000000 3.039594 4.320947 4.228517 2.190273 1.340324 4.237630 4.053654 5.363459 6.098994 5.496510 0.000000 4.189383 4.614527 4.898325 2.231332 2.238751 4.575483 4.774480 6.008303 6.464568 5.643895 1.405215 0.000000 4.075472 3.641128 4.251808 1.351737 2.202510 3.653915 4.199274 5.365169 5.600843 4.592174 2.212342 1.386967 0.000000 3.310044 4.236744 4.125251 4.193212 4.081501 2.158099 1.324874 5.169606 5.881362 5.336688 5.157971 5.868720 5.319760 0.000000 4.463454 4.544550 4.801947 4.615666 4.882515 2.227086 2.246919 5.791851 6.208703 5.465828 5.950715 6.388445 5.613444 1.406745 0.000000 4.305433 3.591480 4.190158 3.714785 4.323565 1.352500 2.207561 5.205758 5.398051 4.442566 5.418965 5.631100 4.646416 2.200019 1.389292 0.000000 3.193547 1.546223 2.499469 1.562077 2.562604 1.549932 2.512034 3.617459 3.748338 2.640784 3.683343 3.761506 2.632749 3.626668 3.753147 2.639333 0.000000 4.388680 2.272949 3.498194 2.262125 3.523952 2.259939 3.490581 4.427186 4.199916 2.872358 4.438750 4.149822 2.812096 4.411515 4.178537 2.848826 1.200210 0.000000 5.936379 6.374095 6.691053 4.039275 4.042582 6.336703 6.558339 7.728510 8.116170 7.288744 2.929862 1.854362 2.917063 7.571247 8.033108 7.281927 5.511837 5.696023 0.000000 6.269365 4.037001 4.051145 6.401479 6.796767 6.290771 6.679834 2.940300 1.855351 2.923428 7.839718 8.144222 7.276550 7.565378 7.803772 7.008826 5.513264 5.776142 9.693047 0.000000 6.215988 6.289651 6.564104 6.407624 6.688350 4.039221 4.049569 7.444110 7.782142 7.067866 7.683069 8.071274 7.303889 2.939257 1.855155 2.925004 5.516580 5.751729 9.611176 9.227184 0.000000 5.958078 2.839373 3.997849 4.544568 5.591729 4.481779 5.523936 4.027590 2.918935 1.855746 6.559942 6.331408 5.079126 6.420727 6.174700 4.938490 3.426166 2.930478 7.763535 3.665518 7.569952 0.000000 3.964796 3.949166 2.800577 5.683402 5.305473 5.603562 5.205037 1.858147 2.931371 4.024754 6.308895 7.204115 6.822942 6.050970 6.908159 6.614842 5.291078 6.214589 8.860827 3.674063 8.454390 5.796338 0.000000 5.918655 4.359690 5.336313 4.621907 5.594385 2.838340 3.994941 6.182404 5.957510 4.798098 6.581275 6.433592 5.229552 4.025575 2.919557 1.855539 3.412615 2.901443 7.899820 7.327876 3.669290 4.565807 7.796534 0.000000 3.889021 5.697532 5.216426 5.600781 5.095545 3.942849 2.787716 6.120077 7.078830 6.801757 6.002738 6.969329 6.711147 1.857495 2.939634 4.026378 5.293446 6.195504 8.582808 8.684106 3.692531 8.088266 6.498284 5.800835 0.000000 5.731962 4.421998 5.410382 2.839203 3.993896 4.514799 5.443231 6.366415 6.203841 4.984973 4.030835 2.907169 1.853821 6.437461 6.354139 5.162781 3.389120 2.834546 3.635941 7.665283 7.858687 4.766545 8.030372 5.071709 8.043299 0.000000 3.716823 5.833412 5.400913 3.981391 2.832384 5.697919 5.153389 6.409466 7.372681 7.010994 1.847643 2.907335 4.018041 6.083980 7.106524 6.851311 5.379552 6.238323 3.623940 9.048466 8.742965 8.256362 6.900443 8.207131 6.416388 5.773004 0.000000 3.013996 4.257344 3.325222 4.219259 3.350670 5.587810 5.128375 3.609085 4.665270 4.964638 3.642808 4.625970 4.889460 6.298937 7.356028 6.923542 4.908587 5.900638 5.925416 5.972364 9.156721 6.578174 3.616692 8.221572 6.781027 6.451978 3.779608 0.000000 2.002485 4.217202 3.119547 4.081394 2.976337 4.977387 4.230200 3.660065 4.931729 5.162634 3.464327 4.708404 4.967954 5.261745 6.454222 6.253520 4.687635 5.819291 6.170449 6.414692 8.183811 6.879852 3.574681 7.765481 5.506494 6.684314 3.452790 1.405455 0.000000 2.939913 5.460942 4.250615 5.386641 4.193724 6.012811 5.052033 4.609996 5.969331 6.367295 4.553567 5.884911 6.270607 5.856623 7.169469 7.198782 5.948133 7.114126 7.223257 7.304584 8.765998 8.146726 3.990908 8.832751 5.653140 8.032619 4.047714 2.407007 1.405404 0.000000 4.254208 6.447962 5.215563 6.501193 5.347145 7.300322 6.401014 5.302851 6.603927 7.187119 5.558661 6.818714 7.286298 7.223375 8.524467 8.512787 7.095119 8.224859 7.986294 7.690211 10.118880 8.966962 4.339948 10.095353 6.971583 9.004861 4.864393 2.782726 2.438769 1.396070 0.000000 4.806200 6.459181 5.326849 6.581504 5.561194 7.713454 7.012281 5.252021 6.390304 7.029496 5.675785 6.765039 7.229578 7.993995 9.207408 8.998134 7.229387 8.268286 7.806954 7.307754 10.900298 8.720368 4.360687 10.430612 8.001783 8.827908 5.116247 2.417914 2.821937 2.417416 1.392450 0.000000 4.304635 5.474077 4.504388 5.565226 4.704504 6.955663 6.462157 4.479469 5.473008 5.992722 4.822148 5.748654 6.125925 7.587840 8.684159 8.283434 6.250001 7.201460 6.811109 6.462567 10.462057 7.581002 4.025459 9.567991 7.914851 7.618414 4.618030 1.391624 2.435602 2.780854 2.408006 1.396077 0.000000 3.143979 3.627267 2.993199 3.540055 2.960448 5.187783 4.991847 3.358466 4.162250 4.268674 3.275700 3.990519 4.098355 6.260018 7.158752 6.533253 4.253734 5.120835 5.316022 5.522846 9.001877 5.731160 3.870508 7.646977 7.029646 5.519251 3.875842 1.098135 2.170923 3.408201 3.880669 3.406609 2.151926 0.000000 3.024296 5.864029 4.665186 5.715872 4.487438 5.993223 4.862377 5.133981 6.527230 6.861930 4.895847 6.284446 6.662726 5.447732 6.824755 7.061326 6.204648 7.398631 7.652730 7.923224 8.288897 8.642286 4.519271 8.800717 4.934263 8.456978 4.303018 3.408712 2.172990 1.097873 2.154093 3.404320 3.878010 4.325929 0.000000 5.084622 7.419718 6.148889 7.488880 6.293749 8.134845 7.137054 6.192446 7.517417 8.158380 6.480908 7.780039 8.291512 7.827782 9.172941 9.290190 8.054838 9.207493 8.899212 8.527788 10.669964 9.964906 5.040370 10.936756 7.334960 10.039475 5.612810 3.877574 3.426080 2.159502 1.094899 2.159870 3.403079 4.975556 2.471119 0.000000 5.897452 7.432898 6.312944 7.611496 6.616316 8.787687 8.097511 6.108861 7.173470 7.903635 6.660464 7.695897 8.201035 9.067317 10.283782 10.072434 8.262563 9.273523 8.611096 7.896218 11.965516 9.560130 5.066048 11.482421 9.020860 9.752512 6.002659 3.409911 3.915970 3.410653 2.161751 1.094052 2.164559 4.307436 4.306340 2.492904 0.000000 5.161740 5.853342 5.041673 5.993114 5.300944 7.576531 7.236499 4.887104 5.657676 6.192849 5.328572 6.045667 6.400452 8.423629 9.438401 8.912636 6.687022 7.519818 6.942460 6.444478 11.247725 7.630196 4.541892 10.053587 8.885642 7.721298 5.235630 2.156057 3.423562 3.875660 3.401572 2.161576 1.094864 2.470107 4.972668 4.309412 2.493439 0.000000 1.579607 4.605299 3.856317 3.706127 2.508622 3.953596 2.862229 4.909999 6.092442 5.884175 3.033702 4.351417 4.624909 3.551938 4.846607 4.993305 4.333712 5.465853 5.867600 7.834681 6.418200 7.408072 5.247894 6.719465 3.563923 6.402984 3.038407 3.742535 2.510994 2.911353 4.275979 5.095675 4.871275 4.090992 2.597266 4.913535 6.155355 5.825128 0.000000 0.0395044 0.0372715 0.0341341 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 669 669 670 670 MxSgAt= 39 MxSgA2= 39. 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 668 668 668 668 668 MxSgAt= 39 MxSgA2= 39. 1 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 77. 11742 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 710000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Raff kept on since 67.91% of shell-pairs survive, threshold= 0.20 IRatSp=68. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 1.01D-13 1.00D-09 XBig12= 1.44D-01 8.17D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.01D-13 1.00D-09 XBig12= 7.16D-02 5.68D-02. 114 vectors produced by pass 2 Test12= 1.01D-13 1.00D-09 XBig12= 1.45D-03 5.14D-03. 114 vectors produced by pass 3 Test12= 1.01D-13 1.00D-09 XBig12= 2.30D-05 6.80D-04. 114 vectors produced by pass 4 Test12= 1.01D-13 1.00D-09 XBig12= 3.12D-07 5.77D-05. 114 vectors produced by pass 5 Test12= 1.01D-13 1.00D-09 XBig12= 2.31D-09 6.79D-06. 101 vectors produced by pass 6 Test12= 1.01D-13 1.00D-09 XBig12= 8.41D-12 3.69D-07. 47 vectors produced by pass 7 Test12= 1.01D-13 1.00D-09 XBig12= 2.33D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 832 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 517.780 -5.129 650.769 -52.907 -87.629 666.870 -2.89301915e-01 -4.93120628e-01 3.60643043e-01 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 77 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 5 1 35 35 35 35 35 35 35 35 35 6 6 6 6 6 6 1 1 1 1 1 1 -0.021544689 0.000429289 0.003422084 -0.000750774 -0.000200176 -0.000000007 0.001594440 -0.000824346 -0.002513286 0.002011648 -0.000130075 0.000804214 0.009471473 -0.000151632 -0.001005408 -0.001143312 0.000758833 0.000945203 0.002013011 0.001681926 0.000346989 0.000782259 0.000214917 0.000803667 -0.000089951 0.000797458 0.000694812 -0.000574116 -0.000089240 0.000669782 -0.001356920 0.002732260 -0.004285649 -0.000026501 0.000177102 -0.000284819 0.000125010 -0.000119358 0.000342112 0.001509082 0.000463746 -0.001411214 -0.000524636 -0.000659015 0.000247647 -0.000045037 -0.000962692 -0.000078877 0.001859665 -0.001451168 0.000214550 -0.000267705 0.000015501 0.000215276 0.001077390 0.000092835 0.000040749 -0.000337214 -0.000291807 -0.000593553 -0.000281254 0.000569138 0.000192238 0.000308741 0.000398628 -0.000626804 -0.000206472 -0.001153000 -0.001801453 0.000102885 0.000379635 -0.000289200 -0.000488942 0.002782123 0.001953856 0.000359606 0.000558823 -0.000798247 0.000370128 -0.000310712 0.001330290 -0.000706726 0.000910086 0.000678485 0.003207511 -0.002935756 0.000472273 0.000811114 -0.002268328 -0.001254643 0.000975587 0.001001462 0.000745917 0.000282881 -0.000467884 -0.000746592 0.000109665 -0.000826403 0.000772548 -0.000031314 0.000161876 -0.000065574 -0.000221652 -0.000337680 -0.000073231 -0.000001558 -0.000268930 0.000223124 -0.000109907 -0.000315033 -0.000143873 0.000185374 -0.000094480 -0.000158012 0.001551208 -0.000267925 0.001014627 0.021544689 0.002435560 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -24195.9922771553 -24195.9922776404 -0.000000485088 -24195.9922776502 -0.000000009779 -24195.9922776510 -0.000000000815 -24195.9922776526 -0.000000001601 -24195.9922776525 0.000000000044 -24195.9922776529 -0.000000000378 -24195.9922777 7 2.409541019034e+04 -7.993873038536e+04 2.054694184870e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354380485 LenY= 3353865679 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 /cluster/software/Gaussian/g16_C.01/l716.exe) PT99091.900S 2022-06-13T18:35:11.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Ir N N N N N N C C C C C C C C C B Br Br Br Br Br Br Br Br Br C C C C C C 0.491426 -0.065104 -0.210538 -0.072918 -0.202820 -0.075918 -0.167137 0.027572 -0.130544 0.056278 0.052179 -0.124446 0.056322 0.033011 -0.133486 0.055663 0.056497 0.067840 0.051376 0.052408 0.057418 0.060410 0.058125 0.051820 0.074923 0.099980 -0.030351 -0.133333 -0.047961 -0.000954 -0.014309 0.006571 -0.00000 -483.17775 -483.17281 -483.17179 -483.17061 -62.82801 -62.82248 -62.82144 -62.81834 -62.81697 -62.81686 -62.81193 -62.81085 -62.80974 -56.55226 -56.54783 -56.54761 -56.54668 -56.54563 -56.54264 -56.54230 -56.54212 -56.54126 -56.54111 -56.54110 -56.54108 -56.53819 -56.53793 -56.53680 -56.53669 -56.53661 -56.53654 -56.53615 -56.53502 -56.53395 -56.53169 -56.53164 -56.53069 -56.53054 -56.52950 -56.52945 -14.51800 -14.50039 -14.48924 -14.48737 -14.47512 -14.47147 -10.36633 -10.36234 -10.35768 -10.35637 -10.34980 -10.34769 -10.32575 -10.31848 -10.31603 -10.24477 -10.24434 -10.24187 -10.24151 -10.24138 -10.23936 -8.88727 -8.88172 -8.88070 -8.87749 -8.87622 -8.87607 -8.87115 -8.87003 -8.86896 -6.86717 -6.67266 -6.66696 -6.66592 -6.66301 -6.66144 -6.66122 -6.65639 -6.65637 -6.65566 -6.65515 -6.65419 -6.65085 -6.65025 -6.64983 -6.64923 -6.64660 -6.64572 -6.64536 -6.64499 -6.64493 -6.64473 -6.64004 -6.63991 -6.63918 -6.63865 -6.63787 -6.63772 -3.70038 -2.73069 -2.72609 -2.72556 -2.72502 -2.72399 -2.72104 -2.72044 -2.72000 -2.71946 -2.71941 -2.71933 -2.71896 -2.71644 -2.71577 -2.71476 -2.71467 -2.71454 -2.71449 -2.71443 -2.71323 -2.71246 -2.71246 -2.71224 -2.70967 -2.70959 -2.70867 -2.70827 -2.70749 -2.70739 -2.70704 -2.70704 -2.70603 -2.70602 -2.70257 -2.70256 -2.70174 -2.70173 -2.70128 -2.70128 -2.69645 -2.69645 -2.69544 -2.69544 -2.69428 -2.69428 -2.05998 -2.04373 -2.03870 -1.11812 -1.10297 -1.09669 -0.91018 -0.89954 -0.89528 -0.89323 -0.88581 -0.88154 -0.84643 -0.84187 -0.83768 -0.83458 -0.81877 -0.80699 -0.79947 -0.79399 -0.77946 -0.77429 -0.73785 -0.73337 -0.65674 -0.64614 -0.63211 -0.62691 -0.61705 -0.60768 -0.59736 -0.59483 -0.58729 -0.56626 -0.55975 -0.52815 -0.52190 -0.51330 -0.50452 -0.49854 -0.46893 -0.46536 -0.46010 -0.45636 -0.45460 -0.45227 -0.44863 -0.44701 -0.44612 -0.44402 -0.44128 -0.43431 -0.42484 -0.41825 -0.40039 -0.39214 -0.38930 -0.38581 -0.38378 -0.38225 -0.37796 -0.37527 -0.36880 -0.34517 -0.34383 -0.34073 -0.33874 -0.33773 -0.33501 -0.33313 -0.33138 -0.32904 -0.32694 -0.32296 -0.32011 -0.31830 -0.31331 -0.30858 -0.30445 -0.29294 -0.28381 -0.28191 -0.27998 -0.27577 -0.26963 -0.26681 -0.25664 -0.24856 -0.22206 -0.09948 -0.04790 -0.03722 -0.02572 -0.02412 -0.02286 -0.01543 0.00391 0.00890 0.00997 0.01461 0.01645 0.01788 0.02059 0.02520 0.02639 0.02990 0.03071 0.03339 0.06601 0.07958 0.08601 0.10992 0.11561 0.11808 0.11993 0.12705 0.13762 0.14791 0.16182 0.16249 0.16831 0.17477 0.18001 0.18008 0.18687 0.18869 0.19381 0.20285 0.22093 0.23610 0.25058 0.25450 0.25549 0.25939 0.26545 0.27857 0.28742 0.29061 0.29455 0.29881 0.29960 0.30868 0.31143 0.31646 0.32219 0.32940 0.33780 0.34717 0.35288 0.36118 0.36792 0.37338 0.37594 0.38468 0.39389 0.39926 0.40867 0.41538 0.41874 0.42998 0.43064 0.43346 0.43688 0.43868 0.44676 0.44799 0.44933 0.45514 0.45826 0.46141 0.46279 0.46747 0.47265 0.47546 0.47793 0.48274 0.48452 0.48742 0.49090 0.49095 0.49239 0.49555 0.49764 0.50087 0.50150 0.50524 0.50778 0.50903 0.51042 0.51127 0.51276 0.51297 0.51618 0.51715 0.51863 0.52152 0.52308 0.52719 0.52933 0.53207 0.53518 0.53620 0.53915 0.54471 0.54694 0.55118 0.55432 0.55472 0.56282 0.56644 0.56963 0.57272 0.57451 0.57689 0.57923 0.58944 0.58992 0.59366 0.59695 0.60293 0.60542 0.60823 0.61490 0.61776 0.61887 0.62124 0.62421 0.62616 0.62728 0.63032 0.63563 0.63934 0.64149 0.64552 0.65106 0.65366 0.65824 0.65978 0.66495 0.67010 0.67638 0.67936 0.68465 0.69000 0.69803 0.70084 0.71051 0.71245 0.71886 0.72826 0.73615 0.73718 0.74151 0.74720 0.75380 0.75625 0.75961 0.76908 0.77070 0.77419 0.78028 0.78227 0.78519 0.79282 0.79999 0.81039 0.81686 0.83533 0.83970 0.84509 0.86207 0.86488 0.87286 0.87480 0.87707 0.88464 0.88676 0.89218 0.90383 0.90760 0.93134 0.93392 0.93748 0.94892 0.96895 0.97211 0.98221 0.98805 0.99765 1.00273 1.00843 1.01231 1.02230 1.03038 1.04314 1.04748 1.05742 1.06761 1.06967 1.07614 1.08201 1.08938 1.09497 1.10860 1.12655 1.14272 1.16947 1.17391 1.18237 1.18852 1.19603 1.21102 1.21483 1.21969 1.23339 1.24082 1.24380 1.24927 1.25762 1.26751 1.28203 1.29304 1.30570 1.30951 1.31709 1.32604 1.34351 1.36542 1.37301 1.38764 1.40431 1.40890 1.42288 1.44175 1.44925 1.45858 1.46555 1.47142 1.47197 1.47526 1.49769 1.50811 1.51869 1.52935 1.56227 1.56568 1.58185 1.58297 1.60981 1.62110 1.62982 1.63986 1.64788 1.65640 1.67719 1.69045 1.70570 1.72168 1.73532 1.74672 1.74807 1.75606 1.75966 1.77464 1.78343 1.79366 1.79804 1.80433 1.81225 1.81671 1.82235 1.83659 1.85326 1.85916 1.87425 1.88588 1.91049 1.91246 1.92624 1.93252 1.94899 1.94945 1.95471 1.98412 1.98833 1.99186 1.99691 2.00452 2.01663 2.04089 2.05148 2.06329 2.08751 2.09264 2.10234 2.10535 2.11423 2.13361 2.14283 2.15305 2.16070 2.16861 2.18999 2.19539 2.19820 2.20279 2.20756 2.21293 2.22218 2.25421 2.27864 2.29089 2.29217 2.30552 2.31480 2.33480 2.33873 2.34310 2.35283 2.38578 2.41326 2.43324 2.48474 2.49708 2.51021 2.51142 2.51816 2.53646 2.54645 2.57252 2.59053 2.61774 2.63214 2.64038 2.66917 2.67566 2.67773 2.68796 2.69372 2.70531 2.70626 2.71929 2.75084 2.76937 2.77473 2.83650 2.84422 2.85477 2.86123 2.87061 2.87591 2.88662 2.90049 2.92961 2.96050 2.98239 2.99109 3.00201 3.03023 3.11579 3.12553 3.18905 3.20932 3.39232 3.41576 3.43410 3.44845 3.45612 3.45626 3.45747 3.45847 3.46284 3.46343 3.46983 3.47302 3.47627 3.47856 3.47972 3.48355 3.48405 3.48903 3.49127 3.49433 3.49680 3.50050 3.50330 3.51048 3.52079 3.52470 3.52598 3.53038 3.56404 3.56602 3.57036 3.63146 3.63593 3.63776 3.65547 3.65899 3.66635 3.72433 3.73134 3.74356 3.79812 3.79907 3.80268 3.88108 3.88501 3.89095 3.90078 3.90297 3.90773 57.17528 359.18717 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 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C C C C C C H H H H H H 0.543350 -0.069670 -0.213881 -0.071942 -0.208350 -0.068482 -0.177688 0.033039 -0.133577 0.055279 0.058052 -0.128897 0.056339 0.042542 -0.136891 0.051241 0.139581 -0.074318 0.066102 0.051367 0.052704 0.057177 0.061768 0.058724 0.056290 0.073083 0.100738 -0.035642 -0.137435 -0.061428 -0.007035 -0.025806 0.002382 0.006136 0.016274 0.008936 0.010114 0.009093 -0.059269 -0.00000 -2.22642954e-01 -4.77236436e-01 3.90575911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5659 -1.2130 0.9927 1.6665 -322.0450 -308.6213 -271.9178 -19.4409 3.9115 -21.0839 -21.1837 -7.7600 28.9436 -19.4409 3.9115 -21.0839 -16069.6858 -1990.9652 -12052.8030 -5256.4219 -973.2012 -4427.0380 -4897.6013 -1011.4405 -4348.5977 -345.2790 -555841.8735 -20954.3840 -353387.6378 -38475.5873 -226770.1912 -33473.0630 -28031.2019 -210958.8479 -33566.2196 -94812.9445 -151481.7373 -66285.0091 -14971.1115 -74306.9885 -16887.2089 0 -24195.9922777 4.266E-9 5.585E-6 -15.7495283,-5.7693362,21.5188644,-14.4538559,2.9081106,-15.675329 Unknown -0.222643 -0.4772364 0.3905759 0.000003535 0.000000241 0.000001194 -0.000003495 0.000003134 0.000001858 -0.000002994 0.000003239 0.000002182 0.000001969 -0.000002653 -0.000001817 0.000002725 -0.000003263 -0.000002569 0.000004666 0.000001850 0.000004380 0.000006627 0.000001297 0.000004150 -0.000006568 0.000004831 0.000003274 -0.000009027 0.000006101 0.000003608 -0.000006384 0.000004895 0.000003177 0.000003148 -0.000006147 -0.000006064 0.000002649 -0.000007388 -0.000007585 0.000001505 -0.000004896 -0.000005213 0.000009870 0.000002777 0.000007277 0.000010488 0.000003677 0.000008549 0.000007274 0.000002995 0.000006562 0.000001238 0.000000625 0.000001440 0.000000706 0.000000389 0.000001109 0.000003518 -0.000011409 -0.000012014 -0.000014401 0.000008997 0.000004840 0.000014621 0.000005673 0.000012337 -0.000008015 0.000004899 0.000002655 -0.000008154 0.000006448 0.000003770 0.000006096 0.000004087 0.000007372 0.000012547 0.000003342 0.000008510 0.000000440 -0.000004886 -0.000005708 0.000004972 -0.000008277 -0.000007772 -0.000004570 -0.000001987 -0.000004234 -0.000001207 -0.000000767 -0.000001691 0.000000021 -0.000000776 -0.000001009 -0.000002744 -0.000001714 -0.000002503 -0.000006838 -0.000002315 -0.000004408 -0.000007285 -0.000001976 -0.000005776 -0.000005751 -0.000002147 -0.000004851 0.000003201 -0.000000787 0.000000365 -0.000002012 -0.000001083 -0.000002059 -0.000008885 -0.000002124 -0.000005997 -0.000010600 -0.000002701 -0.000007437 0.000007117 -0.000002200 0.000000096 1186.3647 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.4334,3.0252,12.6158;17.6068,2.2321,15.6304;18.0511,3.2026,14.8004;15.5917,1.5293,14.275;15.6742,2.3352,13.1805;17.7877,.3008,14.0203;18.1518,.9293,12.8807;18.7277,4.0741,15.5367;18.7287,3.6838,16.8892;18.0003,2.5015,16.8953;14.4347,2.5378,12.7124;13.5144,1.861,13.5307;14.29,1.2425,14.5001;18.9621,.1163,12.2192;19.1532,-1.0814,12.9319;18.3854,-.9111,14.0771;16.8586,1.0182,15.0324;16.523,.2514,15.8926;11.6696,1.8085,13.3501;19.5243,4.544,18.3277;20.1928,-2.5424,12.456;17.5935,1.4283,18.3536;19.567,5.5575,14.7964;18.1977,-2.0854,15.5014;19.707,.6065,10.5897;13.689,.2007,15.9108;14.0307,3.5332,11.2092;16.1954,5.6306,13.4896;16.9078,4.9531,12.4852;17.4336,5.7142,11.4272;17.3252,7.106,11.4183;16.6369,7.7616,12.4359;16.0591,7.0153,13.4646;15.7572,5.0652,14.3228;17.9433,5.2148,10.5929;17.7638,7.6794,10.5951;16.5372,8.851,12.422;15.5067,7.5218,14.2628;16.9906,2.8544,11.1091;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 Gaussian 16 GINC-C11-4 INGALSC TpBr3Ir-H-phen ES64L-G16RevC.01 13-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06 def2SVP FOpt #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186.3647 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.4334,3.0252,12.6158;17.6068,2.2321,15.6304;18.0511,3.2026,14.8004;15.5917,1.5293,14.275;15.6742,2.3352,13.1805;17.7877,.3008,14.0203;18.1518,.9293,12.8807;18.7277,4.0741,15.5367;18.7287,3.6838,16.8892;18.0003,2.5015,16.8953;14.4347,2.5378,12.7124;13.5144,1.861,13.5307;14.29,1.2425,14.5001;18.9621,.1163,12.2192;19.1532,-1.0814,12.9319;18.3854,-.9111,14.0771;16.8586,1.0182,15.0324;16.523,.2514,15.8926;11.6696,1.8085,13.3501;19.5243,4.544,18.3277;20.1928,-2.5424,12.456;17.5935,1.4283,18.3536;19.567,5.5575,14.7964;18.1977,-2.0854,15.5014;19.707,.6065,10.5897;13.689,.2007,15.9108;14.0307,3.5332,11.2092;16.1954,5.6306,13.4896;16.9078,4.9531,12.4852;17.4336,5.7142,11.4272;17.3252,7.106,11.4183;16.6369,7.7616,12.4359;16.0591,7.0153,13.4646;15.7572,5.0652,14.3228;17.9433,5.2148,10.5929;17.7638,7.6794,10.5951;16.5372,8.851,12.422;15.5067,7.5218,14.2628;16.9906,2.8544,11.1091;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 NProcShared=40 LindaWorkers=c11-4-ib mem=25GB chk=TpBr3Ir-H-phen.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solv 1/10=4,18=20,19=15,26=6,29=2,38=1/1,3 2/9=110,12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=12/2 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=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=12,74=-54,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=12/2 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TpBr3Ir-H-phen Redundant internal coordinates found in file. (old form). 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 39 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 12 12 12 12 12 1 1 1 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1150.3800000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 2.7500000 1.0000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/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 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 29 30 30 31 31 32 32 33 5 7 29 39 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 33 34 30 31 35 32 36 33 37 38 1.9723 2.2314 2.0025 1.5796 1.3521 1.3518 1.5462 1.3264 1.3617 1.3517 1.5621 1.3403 1.3514 1.3525 1.5499 1.3249 1.4077 1.8581 1.3887 1.8554 1.8557 1.4052 1.8476 1.387 1.8544 1.8538 1.4067 1.8575 1.3893 1.8552 1.8555 1.2002 1.4055 1.3916 1.0981 1.4054 1.3961 1.0979 1.3924 1.0949 1.3961 1.0941 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 7 29 3 3 10 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 29 29 33 1 1 28 29 29 31 30 30 32 31 31 33 28 28 32 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 7 29 39 39 39 10 17 17 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 33 34 34 28 30 30 31 35 35 32 36 36 33 37 37 32 38 38 85.6733 96.9709 89.1546 95.8468 88.1882 109.6151 119.0176 131.2372 107.3651 108.5272 122.293 129.1127 119.4234 132.2189 108.3096 109.4574 119.7955 130.7103 116.757 135.5672 107.482 110.5809 122.2606 127.1398 103.8803 128.0752 128.0439 108.5571 123.7983 127.6443 109.2339 124.5956 126.164 104.8065 127.4752 127.7183 109.1166 123.9267 126.9517 110.648 121.4194 127.927 103.7796 128.0736 128.1464 108.63 123.6863 127.6686 108.853 109.0154 111.0807 108.7233 109.2565 109.8698 121.0948 119.75 119.1395 123.4045 118.179 117.8127 121.0404 119.9667 118.9923 120.2047 119.7208 120.0592 119.4329 120.302 120.2592 120.3044 119.7745 119.9165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 7 7 1 1 29 29 5 5 -1 -2 182.6443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0004 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 7 7 29 29 39 39 5 5 39 39 5 5 39 39 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 33 33 34 34 29 29 34 34 1 1 28 28 29 29 35 35 30 30 36 36 31 31 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 5 5 5 5 5 5 7 7 7 7 29 29 29 29 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 4 11 4 11 4 11 6 14 6 14 28 30 28 30 8 8 9 22 9 22 4 6 18 4 6 18 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 1 30 1 30 32 38 32 38 31 35 31 35 32 36 32 36 33 37 33 37 28 38 28 38 46.7799 -136.0691 -129.2205 47.9305 142.7084 -40.1406 -46.7137 139.1085 -135.4175 50.4047 47.961 -141.1557 136.8873 -52.2294 0.3754 -175.9369 -0.2022 179.5909 175.5084 -4.6985 -59.2829 59.1709 -179.6219 125.3383 -116.2079 4.9993 -0.4052 178.1262 176.9754 -0.8025 -5.752 176.47 0.5439 -178.6941 -176.4844 4.2776 63.596 -55.0413 -174.9453 -119.7376 121.625 1.7211 -176.6359 4.2436 0.7505 -178.37 -175.1921 0.538 2.8325 178.5626 -0.5505 178.1311 -178.2889 0.3928 -66.1914 52.3437 171.8658 111.3512 -130.1137 -10.5917 174.2297 -4.9754 -0.3209 -179.526 0.2777 -179.972 -178.1644 1.586 -0.0412 -179.8241 -179.7916 0.4254 -0.41 179.6114 178.6932 -1.2854 -0.087 179.1218 179.8916 -0.8996 -0.0086 -179.7811 179.1314 -0.641 0.3367 -178.2775 -179.8911 1.4947 168.4971 -2.4174 -10.0499 179.0356 -0.2615 -179.4814 178.2942 -0.9256 -167.4135 12.302 3.9858 -176.2987 -2.8879 178.5358 177.3938 -1.1825 0.1064 -179.0152 178.6779 -0.4437 1.45 -179.3312 -179.4279 -0.2091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 31 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00441 0.00479 0.00605 0.00853 0.01076 0.01240 0.01374 0.01415 0.01435 0.01642 0.01685 0.01722 0.01794 0.01831 0.01939 0.02200 0.02228 0.02350 0.02398 0.02494 0.02573 0.02815 0.02898 0.02989 0.03586 0.03829 0.03958 0.04389 0.04529 0.04589 0.04649 0.05026 0.05987 0.06526 0.06967 0.07691 0.07982 0.10000 0.10173 0.10628 0.10837 0.11316 0.11548 0.11955 0.12492 0.13528 0.14099 0.15060 0.15625 0.16448 0.16663 0.17027 0.17174 0.17363 0.17481 0.17750 0.18065 0.18284 0.18356 0.18709 0.18849 0.19529 0.20112 0.20755 0.20812 0.21147 0.21733 0.22050 0.22139 0.22974 0.23613 0.23700 0.23880 0.24570 0.25140 0.25554 0.25916 0.26976 0.28541 0.29444 0.30227 0.30798 0.32490 0.34520 0.34692 0.35163 0.35327 0.35379 0.35656 0.37423 0.40677 0.41108 0.41277 0.41762 0.42126 0.42705 0.44554 0.45380 0.46606 0.47203 0.47862 0.48564 0.48859 0.51212 0.51675 0.54955 0.56706 0.57972 1.02294 2.11726 -1.54767892e-09 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 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 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 3.72553 4.25841 3.80600 2.98716 2.55366 2.55363 2.91815 2.50660 2.57150 2.55281 2.94707 2.53287 2.55860 2.55460 2.92964 2.50464 2.66033 3.51691 2.62405 3.50913 3.50935 2.65601 3.49597 2.62035 3.50707 3.50563 2.65803 3.51211 2.62354 3.50904 3.50904 2.26577 2.65621 2.63223 2.07628 2.65464 2.63729 2.07494 2.63337 2.06977 2.63572 2.06801 2.06963 1.48634 1.63649 1.52866 1.67086 1.55302 1.91462 2.08597 2.28203 1.87322 1.89785 2.12493 2.25526 2.08199 2.31357 1.88725 1.91241 2.10007 2.27032 2.01171 2.40012 1.87135 1.92990 2.13738 2.21572 1.81320 2.23641 2.23357 1.89381 2.16030 2.22907 1.90800 2.17853 2.19651 1.82875 2.22543 2.22899 1.90287 2.16059 2.21972 1.93372 2.13197 2.21750 1.81143 2.23592 2.23584 1.89587 2.16225 2.22505 1.90878 1.91819 1.92383 1.88907 1.90697 1.91660 2.11555 2.09266 2.07478 2.12562 2.09821 2.05406 2.11390 2.09427 2.07501 2.09958 2.08937 2.09412 2.08277 2.10044 2.09993 2.09954 2.08964 2.09394 3.12283 3.05809 0.85590 -2.31900 -2.20219 0.90610 2.53080 -0.64409 -0.82156 2.31930 -2.34134 0.79951 0.80620 -2.44834 2.33358 -0.92095 0.00713 -3.10188 -0.00439 3.13526 3.09977 -0.04376 -1.03796 1.03352 -3.13483 2.14413 -2.06757 0.04726 -0.00713 3.11500 3.10705 -0.00873 -0.13398 3.03342 0.00364 -3.13534 -3.02877 0.11544 1.12604 -0.96345 -3.04998 -2.13720 2.05649 -0.03003 -3.10062 0.05790 0.01041 -3.11425 -3.13934 0.00278 0.02932 -3.11175 -0.00049 3.13531 3.11057 -0.03682 -1.13716 0.94641 3.02687 2.03777 -2.16185 -0.08139 3.13828 -0.00405 -0.00401 3.13684 0.00440 -3.14008 -3.11664 0.02206 0.00006 -3.13950 -3.13865 0.00497 -0.00800 3.13851 3.11644 -0.02023 0.00257 3.14144 3.13923 -0.00509 0.00364 -3.13883 -3.13717 0.00354 -0.00183 -3.13736 3.14064 0.00511 3.00339 -0.02800 -0.11707 3.13473 -0.00558 -3.13556 3.11510 -0.01489 -2.98448 0.15350 0.04871 -3.09649 -0.03610 3.12196 3.10907 -0.01606 0.00122 -3.13023 3.12631 -0.00514 0.01933 -3.13390 -3.13240 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 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 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00004 0.00001 -0.00006 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00009 0.00001 -0.00008 -0.00000 -0.00009 -0.00013 0.00021 -0.00009 0.00024 0.00000 -0.00001 -0.00003 -0.00005 0.00001 -0.00000 -0.00001 -0.00006 -0.00000 -0.00006 -0.00016 -0.00013 -0.00017 -0.00017 -0.00014 -0.00019 -0.00000 0.00003 -0.00010 -0.00003 0.00004 0.00011 0.00003 0.00006 -0.00013 -0.00010 0.00003 0.00003 0.00007 0.00020 0.00021 0.00025 0.00011 0.00011 0.00002 0.00002 0.00027 0.00003 0.00023 -0.00001 -0.00003 -0.00007 0.00002 -0.00002 -0.00017 -0.00019 -0.00019 -0.00022 -0.00024 -0.00024 -0.00034 -0.00036 -0.00002 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00007 0.00001 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00000 -0.00004 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00006 0.00002 0.00006 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00007 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00003 -0.00005 -0.00004 -0.00001 0.00001 -0.00000 -0.00002 -0.00007 -0.00008 -0.00002 -0.00004 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 -0.00000 -0.00002 0.00002 0.00001 0.00005 0.00003 -0.00000 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00009 -0.00005 -0.00011 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00000 0.00005 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00006 -0.00003 0.00001 0.00008 -0.00002 0.00005 -0.00006 -0.00003 -0.00006 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00006 0.00005 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00005 0.00003 0.00005 -0.00003 0.00000 -0.00004 0.00004 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00006 0.00005 -0.00001 -0.00005 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00001 -0.00005 -0.00012 -0.00004 -0.00011 -0.00001 -0.00008 -0.00014 0.00019 -0.00016 0.00016 -0.00002 -0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00006 -0.00002 -0.00007 -0.00015 -0.00012 -0.00015 -0.00015 -0.00012 -0.00015 -0.00000 0.00001 -0.00008 -0.00002 0.00009 0.00015 0.00003 0.00007 -0.00016 -0.00012 -0.00000 0.00001 0.00004 0.00021 0.00022 0.00025 0.00008 0.00008 0.00002 0.00001 0.00028 0.00005 0.00027 0.00004 -0.00005 -0.00016 -0.00003 -0.00014 -0.00021 -0.00023 -0.00024 -0.00023 -0.00025 -0.00026 -0.00034 -0.00031 -0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00006 0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 -0.00000 -0.00005 0.00000 0.00003 -0.00003 -0.00000 0.00003 0.00014 -0.00000 0.00011 -0.00006 -0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 0.00006 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 3.72552 4.25840 3.80599 2.98715 2.55366 2.55363 2.91816 2.50660 2.57151 2.55281 2.94708 2.53287 2.55860 2.55460 2.92963 2.50465 2.66033 3.51690 2.62405 3.50913 3.50935 2.65601 3.49596 2.62035 3.50707 3.50563 2.65804 3.51212 2.62354 3.50904 3.50904 2.26577 2.65621 2.63223 2.07628 2.65464 2.63729 2.07494 2.63337 2.06977 2.63572 2.06801 2.06963 1.48635 1.63654 1.52868 1.67091 1.55299 1.91462 2.08593 2.28207 1.87322 1.89785 2.12495 2.25526 2.08199 2.31357 1.88725 1.91241 2.10010 2.27029 2.01170 2.40013 1.87135 1.92990 2.13737 2.21572 1.81320 2.23641 2.23357 1.89381 2.16030 2.22907 1.90800 2.17853 2.19651 1.82875 2.22543 2.22899 1.90287 2.16059 2.21972 1.93371 2.13199 2.21748 1.81143 2.23592 2.23584 1.89587 2.16224 2.22506 1.90874 1.91816 1.92389 1.88913 1.90696 1.91656 2.11555 2.09266 2.07478 2.12565 2.09818 2.05406 2.11390 2.09427 2.07501 2.09958 2.08937 2.09412 2.08278 2.10043 2.09993 2.09954 2.08964 2.09394 3.12288 3.05808 0.85585 -2.31912 -2.20223 0.90599 2.53079 -0.64417 -0.82169 2.31949 -2.34150 0.79968 0.80618 -2.44839 2.33359 -0.92098 0.00714 -3.10187 -0.00441 3.13520 3.09975 -0.04383 -1.03811 1.03340 -3.13498 2.14399 -2.06769 0.04711 -0.00713 3.11501 3.10697 -0.00875 -0.13389 3.03357 0.00366 -3.13527 -3.02893 0.11532 1.12603 -0.96344 -3.04993 -2.13700 2.05672 -0.02978 -3.10054 0.05798 0.01042 -3.11424 -3.13906 0.00283 0.02959 -3.11171 -0.00054 3.13515 3.11054 -0.03696 -1.13736 0.94618 3.02662 2.03754 -2.16210 -0.08166 3.13794 -0.00436 -0.00405 3.13684 0.00440 -3.14008 -3.11666 0.02205 0.00007 -3.13944 -3.13865 0.00503 -0.00800 3.13850 3.11644 -0.02024 0.00256 3.14138 3.13923 -0.00514 0.00364 -3.13880 -3.13721 0.00354 -0.00180 -3.13722 3.14063 0.00522 3.00333 -0.02802 -0.11713 3.13471 -0.00557 -3.13556 3.11510 -0.01488 -2.98442 0.15356 0.04874 -3.09647 -0.03611 3.12195 3.10906 -0.01606 0.00122 -3.13023 3.12630 -0.00515 0.01934 -3.13389 -3.13240 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001592 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.209249e-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 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 29 30 30 31 31 32 32 33 5 7 29 39 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 33 34 30 31 35 32 36 33 37 38 1.9715 2.2535 2.014 1.5807 1.3513 1.3513 1.5442 1.3264 1.3608 1.3509 1.5595 1.3403 1.354 1.3518 1.5503 1.3254 1.4078 1.8611 1.3886 1.8569 1.8571 1.4055 1.85 1.3866 1.8559 1.8551 1.4066 1.8585 1.3883 1.8569 1.8569 1.199 1.4056 1.3929 1.0987 1.4048 1.3956 1.098 1.3935 1.0953 1.3948 1.0943 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 29 3 3 10 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 29 29 33 1 1 28 29 29 31 30 30 32 31 31 33 28 28 32 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 7 29 39 39 39 10 17 17 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 33 34 34 28 30 30 31 35 35 32 36 36 33 37 37 32 38 38 85.161 93.7639 87.5855 95.7335 88.9816 109.6994 119.5171 130.7506 107.3276 108.7387 121.7498 129.2167 119.2893 132.5577 108.1315 109.5729 120.3254 130.0795 115.2627 137.5168 107.2205 110.5751 122.4628 126.9514 103.8888 128.1368 127.9742 108.5075 123.7761 127.7163 109.3206 124.8207 125.8509 104.7797 127.5076 127.712 109.0262 123.7927 127.1808 110.7938 122.1528 127.0534 103.787 128.1087 128.1043 108.6253 123.8876 127.4861 109.3652 109.904 110.2271 108.2359 109.2612 109.8132 121.2122 119.9008 118.8761 121.7891 120.2188 117.6889 121.1175 119.9928 118.8893 120.297 119.7123 119.9841 119.3342 120.3461 120.3171 120.295 119.7277 119.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 7 1 29 5 -1 178.9249 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 29 29 39 39 5 5 39 39 5 5 39 39 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 33 33 34 34 29 29 34 34 1 1 28 28 29 29 35 35 30 30 36 36 31 31 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 5 5 5 5 5 5 7 7 7 7 29 29 29 29 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 4 11 4 11 4 11 6 14 6 14 28 30 28 30 8 8 9 22 9 22 4 6 18 4 6 18 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 1 30 1 30 32 38 32 38 31 35 31 35 32 36 32 36 33 37 33 37 28 38 28 49.0395 -132.8687 -126.1762 51.9156 145.0043 -36.9039 -47.0718 132.8859 -134.1489 45.8088 46.1916 -140.2796 133.7044 -52.7668 0.4082 -177.7249 -0.2518 179.6374 177.6036 -2.5072 -59.4706 59.2166 -179.6125 122.8497 -118.4631 2.7078 -0.4085 178.4764 178.0211 -0.5 -7.6766 173.8024 0.2085 -179.6415 -173.5358 6.6141 64.5172 -55.2017 -174.7508 -122.4528 117.8284 -1.7208 -177.6525 3.3177 0.5963 -178.4335 -179.8708 0.1591 1.68 -178.2901 -0.028 179.6398 178.2224 -2.1097 -65.1544 54.2254 173.4266 116.7554 -123.8647 -4.6635 179.8101 -0.2321 -0.23 179.7278 0.2523 -179.9133 -178.5704 1.2639 0.0033 -179.8802 -179.8314 0.285 -0.4586 179.8237 178.5588 -1.159 0.1475 179.9911 179.8645 -0.2919 0.2084 -179.8419 -179.7468 0.2029 -0.105 -179.7575 179.9452 0.2928 172.0816 -1.604 -6.7077 179.6067 -0.3195 -179.6545 178.4819 -0.8531 -170.9981 8.7949 2.7911 -177.4159 -2.0683 178.875 178.1365 -0.9202 0.0701 -179.3489 179.1242 -0.2948 1.1076 -179.5591 -179.4733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 3.122058 0.000000 2.277191 1.352126 0.000000 2.895299 2.528214 3.020744 0.000000 1.972299 3.122126 3.004374 1.361664 0.000000 3.085562 2.520870 3.016274 2.529173 3.051419 0.000000 2.231384 3.091161 2.977094 2.976283 2.864436 1.351430 0.000000 3.362581 2.158282 1.326415 4.231132 4.230739 4.173746 4.156382 0.000000 4.513723 2.225009 2.248065 4.617036 4.990308 4.534321 4.897768 1.407714 0.000000 4.348568 1.351793 2.209699 3.689542 4.386124 3.626761 4.314145 2.201831 1.388693 0.000000 3.039594 4.320947 4.228517 2.190273 1.340324 4.237630 4.053654 5.363459 6.098994 5.496510 0.000000 4.189383 4.614527 4.898325 2.231332 2.238751 4.575483 4.774480 6.008303 6.464568 5.643895 1.405215 0.000000 4.075472 3.641128 4.251808 1.351737 2.202510 3.653915 4.199274 5.365169 5.600843 4.592174 2.212342 1.386967 0.000000 3.310044 4.236744 4.125251 4.193212 4.081501 2.158099 1.324874 5.169606 5.881362 5.336688 5.157971 5.868720 5.319760 0.000000 4.463454 4.544550 4.801947 4.615666 4.882515 2.227086 2.246919 5.791851 6.208703 5.465828 5.950715 6.388445 5.613444 1.406745 0.000000 4.305433 3.591480 4.190158 3.714785 4.323565 1.352500 2.207561 5.205758 5.398051 4.442566 5.418965 5.631100 4.646416 2.200019 1.389292 0.000000 3.193547 1.546223 2.499469 1.562077 2.562604 1.549932 2.512034 3.617459 3.748338 2.640784 3.683343 3.761506 2.632749 3.626668 3.753147 2.639333 0.000000 4.388680 2.272949 3.498194 2.262125 3.523952 2.259939 3.490581 4.427186 4.199916 2.872358 4.438750 4.149822 2.812096 4.411515 4.178537 2.848826 1.200210 0.000000 5.936379 6.374095 6.691053 4.039275 4.042582 6.336703 6.558339 7.728510 8.116170 7.288744 2.929862 1.854362 2.917063 7.571247 8.033108 7.281927 5.511837 5.696023 0.000000 6.269365 4.037001 4.051145 6.401479 6.796767 6.290771 6.679834 2.940300 1.855351 2.923428 7.839718 8.144222 7.276550 7.565378 7.803772 7.008826 5.513264 5.776142 9.693047 0.000000 6.215988 6.289651 6.564104 6.407624 6.688350 4.039221 4.049569 7.444110 7.782142 7.067866 7.683069 8.071274 7.303889 2.939257 1.855155 2.925004 5.516580 5.751729 9.611176 9.227184 0.000000 5.958078 2.839373 3.997849 4.544568 5.591729 4.481779 5.523936 4.027590 2.918935 1.855746 6.559942 6.331408 5.079126 6.420727 6.174700 4.938490 3.426166 2.930478 7.763535 3.665518 7.569952 0.000000 3.964796 3.949166 2.800577 5.683402 5.305473 5.603562 5.205037 1.858147 2.931371 4.024754 6.308895 7.204115 6.822942 6.050970 6.908159 6.614842 5.291078 6.214589 8.860827 3.674063 8.454390 5.796338 0.000000 5.918655 4.359690 5.336313 4.621907 5.594385 2.838340 3.994941 6.182404 5.957510 4.798098 6.581275 6.433592 5.229552 4.025575 2.919557 1.855539 3.412615 2.901443 7.899820 7.327876 3.669290 4.565807 7.796534 0.000000 3.889021 5.697532 5.216426 5.600781 5.095545 3.942849 2.787716 6.120077 7.078830 6.801757 6.002738 6.969329 6.711147 1.857495 2.939634 4.026378 5.293446 6.195504 8.582808 8.684106 3.692531 8.088266 6.498284 5.800835 0.000000 5.731962 4.421998 5.410382 2.839203 3.993896 4.514799 5.443231 6.366415 6.203841 4.984973 4.030835 2.907169 1.853821 6.437461 6.354139 5.162781 3.389120 2.834546 3.635941 7.665283 7.858687 4.766545 8.030372 5.071709 8.043299 0.000000 3.716823 5.833412 5.400913 3.981391 2.832384 5.697919 5.153389 6.409466 7.372681 7.010994 1.847643 2.907335 4.018041 6.083980 7.106524 6.851311 5.379552 6.238323 3.623940 9.048466 8.742965 8.256362 6.900443 8.207131 6.416388 5.773004 0.000000 3.013996 4.257344 3.325222 4.219259 3.350670 5.587810 5.128375 3.609085 4.665270 4.964638 3.642808 4.625970 4.889460 6.298937 7.356028 6.923542 4.908587 5.900638 5.925416 5.972364 9.156721 6.578174 3.616692 8.221572 6.781027 6.451978 3.779608 0.000000 2.002485 4.217202 3.119547 4.081394 2.976337 4.977387 4.230200 3.660065 4.931729 5.162634 3.464327 4.708404 4.967954 5.261745 6.454222 6.253520 4.687635 5.819291 6.170449 6.414692 8.183811 6.879852 3.574681 7.765481 5.506494 6.684314 3.452790 1.405455 0.000000 2.939913 5.460942 4.250615 5.386641 4.193724 6.012811 5.052033 4.609996 5.969331 6.367295 4.553567 5.884911 6.270607 5.856623 7.169469 7.198782 5.948133 7.114126 7.223257 7.304584 8.765998 8.146726 3.990908 8.832751 5.653140 8.032619 4.047714 2.407007 1.405404 0.000000 4.254208 6.447962 5.215563 6.501193 5.347145 7.300322 6.401014 5.302851 6.603927 7.187119 5.558661 6.818714 7.286298 7.223375 8.524467 8.512787 7.095119 8.224859 7.986294 7.690211 10.118880 8.966962 4.339948 10.095353 6.971583 9.004861 4.864393 2.782726 2.438769 1.396070 0.000000 4.806200 6.459181 5.326849 6.581504 5.561194 7.713454 7.012281 5.252021 6.390304 7.029496 5.675785 6.765039 7.229578 7.993995 9.207408 8.998134 7.229387 8.268286 7.806954 7.307754 10.900298 8.720368 4.360687 10.430612 8.001783 8.827908 5.116247 2.417914 2.821937 2.417416 1.392450 0.000000 4.304635 5.474077 4.504388 5.565226 4.704504 6.955663 6.462157 4.479469 5.473008 5.992722 4.822148 5.748654 6.125925 7.587840 8.684159 8.283434 6.250001 7.201460 6.811109 6.462567 10.462057 7.581002 4.025459 9.567991 7.914851 7.618414 4.618030 1.391624 2.435602 2.780854 2.408006 1.396077 0.000000 3.143979 3.627267 2.993199 3.540055 2.960448 5.187783 4.991847 3.358466 4.162250 4.268674 3.275700 3.990519 4.098355 6.260018 7.158752 6.533253 4.253734 5.120835 5.316022 5.522846 9.001877 5.731160 3.870508 7.646977 7.029646 5.519251 3.875842 1.098135 2.170923 3.408201 3.880669 3.406609 2.151926 0.000000 3.024296 5.864029 4.665186 5.715872 4.487438 5.993223 4.862377 5.133981 6.527230 6.861930 4.895847 6.284446 6.662726 5.447732 6.824755 7.061326 6.204648 7.398631 7.652730 7.923224 8.288897 8.642286 4.519271 8.800717 4.934263 8.456978 4.303018 3.408712 2.172990 1.097873 2.154093 3.404320 3.878010 4.325929 0.000000 5.084622 7.419718 6.148889 7.488880 6.293749 8.134845 7.137054 6.192446 7.517417 8.158380 6.480908 7.780039 8.291512 7.827782 9.172941 9.290190 8.054838 9.207493 8.899212 8.527788 10.669964 9.964906 5.040370 10.936756 7.334960 10.039475 5.612810 3.877574 3.426080 2.159502 1.094899 2.159870 3.403079 4.975556 2.471119 0.000000 5.897452 7.432898 6.312944 7.611496 6.616316 8.787687 8.097511 6.108861 7.173470 7.903635 6.660464 7.695897 8.201035 9.067317 10.283782 10.072434 8.262563 9.273523 8.611096 7.896218 11.965516 9.560130 5.066048 11.482421 9.020860 9.752512 6.002659 3.409911 3.915970 3.410653 2.161751 1.094052 2.164559 4.307436 4.306340 2.492904 0.000000 5.161740 5.853342 5.041673 5.993114 5.300944 7.576531 7.236499 4.887104 5.657676 6.192849 5.328572 6.045667 6.400452 8.423629 9.438401 8.912636 6.687022 7.519818 6.942460 6.444478 11.247725 7.630196 4.541892 10.053587 8.885642 7.721298 5.235630 2.156057 3.423562 3.875660 3.401572 2.161576 1.094864 2.470107 4.972668 4.309412 2.493439 0.000000 1.579607 4.605299 3.856317 3.706127 2.508622 3.953596 2.862229 4.909999 6.092442 5.884175 3.033702 4.351417 4.624909 3.551938 4.846607 4.993305 4.333712 5.465853 5.867600 7.834681 6.418200 7.408072 5.247894 6.719465 3.563923 6.402984 3.038407 3.742535 2.510994 2.911353 4.275979 5.095675 4.871275 4.090992 2.597266 4.913535 6.155355 5.825128 0.000000 0.0395044 0.0372715 0.0341341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186.3647 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.5558,3.0258,12.5943;17.6978,2.2976,15.6086;18.1777,3.2414,14.769;15.6639,1.6128,14.2639;15.7777,2.3729,13.1409;17.8101,.3121,14.039;18.2182,.8916,12.8853;18.842,4.1233,15.5042;18.7974,3.7663,16.8653;18.0548,2.593,16.878;14.5511,2.5485,12.63;13.6098,1.8982,13.4464;14.3594,1.322,14.4607;18.9273,-.0108,12.2224;19.0021,-1.2157,12.9442;18.2711,-.9574,14.0959;16.9167,1.0952,15.035;16.5635,.3693,15.9215;11.7705,1.8224,13.2108;19.5577,4.6529,18.3089;19.8731,-2.7849,12.4677;17.5909,1.5579,18.3484;19.716,5.5881,14.7599;17.9524,-2.112,15.5148;19.6858,.3504,10.5646;13.731,.3112,15.8836;14.1775,3.4797,11.0757;16.2053,5.5395,13.5279;16.9684,4.9502,12.5052;17.4295,5.783,11.4722;17.1887,7.1576,11.4921;16.4439,7.7259,12.5237;15.9433,6.9076,13.5362;15.8207,4.9207,14.3504;17.9927,5.3553,10.6323;17.5747,7.7881,10.684;16.2456,8.8021,12.5345;15.3506,7.3422,14.3482;17.0883,2.8431,11.0954;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 0.000000 3.104212 0.000000 2.272107 1.351336 0.000000 2.891934 2.532553 3.037593 0.000000 1.971464 3.127569 3.027396 1.360782 0.000000 3.084714 2.533395 3.041154 2.519661 3.030494 0.000000 2.253454 3.108652 3.011905 2.990788 2.866217 1.353955 0.000000 3.365439 2.157139 1.326434 4.235684 4.247197 4.211444 4.206149 0.000000 4.508962 2.223849 2.248063 4.606883 4.993063 4.570944 4.943630 1.407788 0.000000 4.334252 1.351323 2.209815 3.675666 4.381659 3.649930 4.343139 2.201932 1.388585 0.000000 3.042613 4.340121 4.267100 2.187106 1.340338 4.196180 4.032091 5.399329 6.119764 5.506633 0.000000 4.191478 4.641756 4.941596 2.229116 2.240199 4.528759 4.750262 6.046544 6.487589 5.658246 1.405501 0.000000 4.074684 3.662484 4.284686 1.350887 2.204022 3.620099 4.190087 5.387841 5.608156 4.594985 2.211905 1.386630 0.000000 3.352613 4.278620 4.198091 4.177758 4.055298 2.156947 1.325400 5.279056 5.986630 5.405156 5.085986 5.780872 5.258517 0.000000 4.494916 4.598186 4.886253 4.570085 4.828378 2.225690 2.249172 5.923204 6.343280 5.556847 5.837746 6.247052 5.504021 1.406570 0.000000 4.316461 3.634782 4.253430 3.664949 4.268460 1.351838 2.210655 5.303053 5.500860 4.515768 5.317776 5.504945 4.542057 2.199229 1.388318 0.000000 3.176825 1.544221 2.503389 1.559523 2.552892 1.550297 2.521163 3.618794 3.744487 2.633440 3.673182 3.755546 2.630781 3.629942 3.749755 2.632410 0.000000 4.371657 2.258872 3.490383 2.259059 3.516169 2.258564 3.496984 4.411053 4.173722 2.843123 4.430895 4.145861 2.810633 4.406284 4.162117 2.829999 1.198996 0.000000 5.941185 6.411517 6.744922 4.038716 4.045425 6.280433 6.522585 7.781958 8.155385 7.316669 2.931893 1.855859 2.918082 7.453656 7.848362 7.125218 5.508178 5.694965 0.000000 6.269869 4.037166 4.053077 6.384852 6.796688 6.334679 6.734763 2.942596 1.856950 2.923971 7.857799 8.161470 7.274990 7.693698 7.970528 7.133017 5.509107 5.745767 9.728467 0.000000 6.256973 6.358368 6.669848 6.346942 6.620277 4.039381 4.053383 7.616235 7.963313 7.188830 7.536253 7.881537 7.158189 2.941152 1.856903 2.925272 5.512419 5.729859 9.350470 9.462570 0.000000 5.938444 2.839911 3.998820 4.516623 5.574036 4.491216 5.539200 4.029307 2.920946 1.857070 6.551506 6.324129 5.060867 6.463352 6.236181 4.987318 3.412818 2.891049 7.768041 3.667255 7.658430 0.000000 3.990146 3.952317 2.805893 5.698077 5.335569 5.655731 5.273949 1.861069 2.931790 4.026935 6.360145 7.254321 6.854266 6.197452 7.078001 6.735838 5.300656 6.206643 8.928026 3.673531 8.682511 5.799584 0.000000 5.923106 4.417917 5.409823 4.547113 5.520752 2.841618 4.000807 6.298440 6.090340 4.899602 6.450668 6.262441 5.080646 4.025620 2.917749 1.856903 3.404296 2.872507 7.681378 7.493215 3.664284 4.650642 7.935466 0.000000 3.976673 5.760685 5.320634 5.608380 5.099072 3.948556 2.798684 6.272696 7.221934 6.895542 5.955005 6.900580 6.670363 1.858527 2.929663 4.022667 5.311025 6.200436 8.474663 8.860137 3.672511 8.150738 6.710787 5.794238 0.000000 5.728689 4.444880 5.440809 2.837946 3.995269 4.476875 5.427847 6.387338 6.210448 4.989054 4.032886 2.910879 1.855097 6.364774 6.225475 5.041684 3.388814 2.833443 3.642962 7.660533 7.679878 4.746474 8.057814 4.881434 7.984582 0.000000 3.731648 5.859745 5.449682 3.982329 2.837378 5.657752 5.128294 6.463984 7.412442 7.034588 1.849986 2.905785 4.018313 6.004872 6.986714 6.750301 5.372594 6.232908 3.619196 9.090778 8.580313 8.260555 6.978036 8.076006 6.355608 5.775346 0.000000 3.002462 4.131244 3.272979 4.031624 3.218755 5.492046 5.105707 3.586605 4.582715 4.829633 3.533983 4.472374 4.697292 6.318258 7.334622 6.841095 4.746505 5.708654 5.795198 5.906157 9.158266 6.403926 3.720897 8.096077 6.915371 6.245551 3.790564 0.000000 2.014049 4.147201 3.083363 3.991591 2.909359 4.957056 4.263630 3.631535 4.874095 5.085012 3.409863 4.634707 4.877936 5.341219 6.507452 6.255137 4.611191 5.728808 6.107260 6.362036 8.262584 6.785115 3.611021 7.739540 5.683992 6.588994 3.463386 1.405605 0.000000 2.979557 5.415745 4.229508 5.319945 4.140319 6.055091 5.152211 4.583363 5.918084 6.307901 4.481973 5.794773 6.185243 6.031159 7.322744 7.281867 5.910334 7.060782 7.122712 7.248921 8.965046 8.072170 4.009347 8.885275 5.952120 7.942349 4.004766 2.405028 1.404774 0.000000 4.292022 6.389384 5.201213 6.383730 5.253809 7.330253 6.501023 5.295045 6.554366 7.112858 5.430939 6.654928 7.132363 7.412257 8.689586 8.590915 7.026935 8.129609 7.795739 7.639001 10.344593 8.861524 4.419160 10.133628 7.309766 8.838195 4.771510 2.780235 2.438732 1.395592 0.000000 4.830401 6.368333 5.306440 6.403655 5.429532 7.689387 7.070130 5.254818 6.329815 6.921054 5.513612 6.545645 7.007627 8.131101 9.309884 9.011673 7.106057 8.104245 7.560673 7.253100 11.056216 8.560770 4.503007 10.392642 8.291289 8.580622 5.026338 2.417779 2.824912 2.419049 1.393522 0.000000 4.307646 5.350260 4.466913 5.351858 4.554921 6.872968 6.464574 4.475222 5.394079 5.851590 4.664906 5.526935 5.878941 7.648156 8.700266 8.221302 6.080904 6.987369 6.586124 6.397355 10.513294 7.381795 4.179861 9.450104 8.113726 7.342840 4.574154 1.392916 2.438264 2.780892 2.406583 1.394761 0.000000 3.112095 3.462282 2.924185 3.312772 2.820677 5.029289 4.912024 3.330926 4.064203 4.098511 3.193635 3.852375 3.885640 6.204765 7.053678 6.373499 4.037861 4.871911 5.225163 5.450386 8.907475 5.516002 3.973133 7.440382 7.082256 5.288262 3.937056 1.098722 2.173166 3.408172 3.878709 3.405017 2.150708 0.000000 3.076873 5.848089 4.649204 5.711220 4.482647 6.088698 5.005155 5.096559 6.482477 6.829529 4.869666 6.251434 6.642644 5.674218 7.038600 7.205823 6.220093 7.407978 7.605600 7.865915 8.553787 8.609283 4.478937 8.921948 5.283890 8.436927 4.274369 3.407895 2.172819 1.098011 2.152660 3.405308 3.878432 4.327873 0.000000 5.131230 7.376497 6.141933 7.389245 6.212092 8.197638 7.267852 6.186407 7.475173 8.098435 6.354720 7.618511 8.149322 8.063432 9.392265 9.413262 8.009898 9.137401 8.698386 8.479437 10.965973 9.877168 5.102756 11.022320 7.732370 9.885049 5.500613 3.875482 3.426098 2.159293 1.095275 2.160344 3.401713 4.973983 2.468998 0.000000 5.923363 7.339475 6.296627 7.417211 6.474676 8.763021 8.160277 6.119795 7.115246 7.790480 6.479814 7.445948 7.951052 9.217158 10.398205 10.089015 8.130105 9.093107 8.318600 7.844098 12.141739 9.385606 5.227409 11.441729 9.335186 9.467586 5.893491 3.410686 3.919246 3.412431 2.163427 1.094346 2.164235 4.306151 4.307109 2.493791 0.000000 5.154636 5.704919 4.998616 5.738545 5.131641 7.454275 7.209213 4.887476 5.568045 6.022205 5.154678 5.786176 6.102224 8.448543 9.409675 8.802037 6.476787 7.250333 6.676676 6.373362 11.249310 7.380970 4.722578 9.874818 9.055022 7.376678 5.196544 2.156995 3.425683 3.876051 3.401405 2.161287 1.095200 2.466661 4.973534 4.309460 2.494345 0.000000 1.580736 4.586693 3.852380 3.685342 2.474433 3.948574 2.878975 4.914465 6.088069 5.868096 2.979800 4.303493 4.591913 3.577205 4.853262 4.984506 4.313312 5.448482 5.813373 7.836311 6.427443 7.383099 5.279026 6.695546 3.638897 6.372527 2.979657 3.737395 2.538100 2.983613 4.333866 5.128128 4.877387 4.064278 2.709931 4.985902 6.187991 5.817392 0.000000 0.0392056 0.0378685 0.0337184 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 668 668 668 668 668 MxSgAt= 39 MxSgA2= 39. -483.17609 -483.17262 -483.17206 -483.17088 -62.82556 -62.82134 -62.82047 -62.81704 -62.81673 -62.81521 -62.81174 -62.81112 -62.81001 -56.54980 -56.54554 -56.54538 -56.54516 -56.54466 -56.54132 -56.54116 -56.54098 -56.54085 -56.54029 -56.54011 -56.53945 -56.53689 -56.53663 -56.53656 -56.53645 -56.53595 -56.53528 -56.53496 -56.53489 -56.53422 -56.53150 -56.53145 -56.53096 -56.53081 -56.52978 -56.52972 -14.51447 -14.49757 -14.48793 -14.48633 -14.47389 -14.47057 -10.36354 -10.35963 -10.35653 -10.35548 -10.34884 -10.34710 -10.32331 -10.31761 -10.31552 -10.24291 -10.24232 -10.23969 -10.23922 -10.23918 -10.23720 -8.88481 -8.88058 -8.87973 -8.87619 -8.87598 -8.87442 -8.87096 -8.87030 -8.86924 -6.86540 -6.67019 -6.66582 -6.66495 -6.66167 -6.66096 -6.65976 -6.65618 -6.65539 -6.65444 -6.65392 -6.65321 -6.64971 -6.64911 -6.64886 -6.64826 -6.64532 -6.64514 -6.64476 -6.64444 -6.64329 -6.64310 -6.63986 -6.63973 -6.63947 -6.63893 -6.63816 -6.63801 -3.69742 -2.72823 -2.72388 -2.72363 -2.72310 -2.72302 -2.71971 -2.71930 -2.71907 -2.71885 -2.71844 -2.71799 -2.71778 -2.71512 -2.71451 -2.71445 -2.71424 -2.71422 -2.71347 -2.71301 -2.71287 -2.71249 -2.71002 -2.71002 -2.70947 -2.70938 -2.70894 -2.70853 -2.70775 -2.70765 -2.70590 -2.70590 -2.70505 -2.70505 -2.70152 -2.70151 -2.70131 -2.70130 -2.69965 -2.69965 -2.69628 -2.69628 -2.69574 -2.69573 -2.69457 -2.69457 -2.05529 -2.04047 -2.03623 -1.11540 -1.10139 -1.09558 -0.90784 -0.89811 -0.89362 -0.89231 -0.88490 -0.88114 -0.84481 -0.84000 -0.83715 -0.83439 -0.81708 -0.80571 -0.79875 -0.79227 -0.77809 -0.77365 -0.73614 -0.73146 -0.65499 -0.64402 -0.63071 -0.62598 -0.61506 -0.60690 -0.59540 -0.59296 -0.58532 -0.56442 -0.55824 -0.52590 -0.52043 -0.51103 -0.50328 -0.49702 -0.46633 -0.46365 -0.45910 -0.45461 -0.45263 -0.45033 -0.44692 -0.44584 -0.44490 -0.44260 -0.44063 -0.43284 -0.42305 -0.41598 -0.39794 -0.39051 -0.38793 -0.38413 -0.38258 -0.38076 -0.37729 -0.37431 -0.36836 -0.34379 -0.34142 -0.33926 -0.33828 -0.33631 -0.33470 -0.33203 -0.33090 -0.32832 -0.32640 -0.32190 -0.31932 -0.31658 -0.31269 -0.30711 -0.30239 -0.29084 -0.28241 -0.28042 -0.27877 -0.27178 -0.26840 -0.26614 -0.25586 -0.24519 -0.21982 -0.08895 -0.04527 -0.03585 -0.02475 -0.02231 -0.02144 -0.01419 0.00491 0.01099 0.01167 0.01610 0.01739 0.01861 0.02142 0.02596 0.02816 0.03092 0.03173 0.03376 0.06803 0.08210 0.08844 0.11219 0.11752 0.12049 0.12166 0.12909 0.13907 0.15107 0.16320 0.16451 0.17034 0.17701 0.18106 0.18195 0.18801 0.19041 0.19502 0.20453 0.22360 0.23790 0.25192 0.25556 0.25680 0.26001 0.26589 0.28026 0.28874 0.29216 0.29579 0.30068 0.30086 0.31007 0.31286 0.31831 0.32363 0.33035 0.33900 0.34839 0.35441 0.36299 0.36923 0.37509 0.37730 0.38614 0.39440 0.40038 0.41040 0.41635 0.41995 0.43150 0.43202 0.43446 0.43801 0.43951 0.44817 0.44905 0.45031 0.45590 0.45933 0.46234 0.46425 0.46805 0.47360 0.47675 0.47878 0.48374 0.48550 0.48831 0.49152 0.49287 0.49361 0.49645 0.49839 0.50200 0.50250 0.50635 0.50894 0.50992 0.51114 0.51184 0.51323 0.51382 0.51651 0.51806 0.52009 0.52248 0.52418 0.52853 0.53019 0.53334 0.53627 0.53764 0.54026 0.54545 0.54808 0.55248 0.55523 0.55607 0.56375 0.56730 0.57035 0.57397 0.57562 0.57804 0.58050 0.59063 0.59097 0.59576 0.59834 0.60420 0.60671 0.60927 0.61613 0.61910 0.62018 0.62199 0.62526 0.62749 0.62841 0.63092 0.63715 0.64046 0.64264 0.64644 0.65215 0.65488 0.65920 0.66121 0.66634 0.67180 0.67789 0.68059 0.68638 0.69160 0.69947 0.70216 0.71222 0.71403 0.72043 0.72961 0.73733 0.73871 0.74262 0.74833 0.75484 0.75761 0.76103 0.77031 0.77154 0.77547 0.78152 0.78348 0.78631 0.79427 0.80168 0.81156 0.81865 0.83665 0.84095 0.84650 0.86356 0.86616 0.87368 0.87598 0.87879 0.88593 0.88766 0.89338 0.90531 0.90895 0.93308 0.93571 0.93924 0.95064 0.97073 0.97401 0.98385 0.98951 0.99928 1.00392 1.00969 1.01373 1.02323 1.03171 1.04486 1.04893 1.05861 1.06914 1.07117 1.07774 1.08325 1.09098 1.09671 1.11033 1.12869 1.14432 1.17141 1.17565 1.18360 1.19025 1.19775 1.21280 1.21594 1.22191 1.23498 1.24247 1.24588 1.25165 1.25972 1.26983 1.28393 1.29498 1.30762 1.31164 1.31904 1.32929 1.34580 1.36937 1.37507 1.38973 1.40575 1.41155 1.42489 1.44313 1.45088 1.46017 1.46730 1.47326 1.47416 1.47691 1.49934 1.50941 1.52076 1.53161 1.56422 1.56788 1.58361 1.58515 1.61158 1.62369 1.63147 1.64218 1.64978 1.65827 1.67866 1.69277 1.70803 1.72358 1.73723 1.74827 1.75005 1.75818 1.76138 1.77653 1.78543 1.79591 1.79944 1.80558 1.81395 1.81849 1.82421 1.83834 1.85499 1.86121 1.87611 1.88766 1.91231 1.91445 1.92834 1.93374 1.95078 1.95144 1.95671 1.98599 1.99036 1.99375 1.99914 2.00605 2.01855 2.04296 2.05344 2.06572 2.08915 2.09410 2.10405 2.10725 2.11627 2.13516 2.14453 2.15435 2.16275 2.17051 2.19122 2.19672 2.20022 2.20483 2.20936 2.21394 2.22314 2.25552 2.28121 2.29263 2.29402 2.30716 2.31654 2.33617 2.34094 2.34498 2.35514 2.38839 2.41536 2.43595 2.48666 2.49894 2.51167 2.51267 2.52022 2.53861 2.54817 2.57467 2.59242 2.61936 2.63380 2.64260 2.67160 2.67803 2.67978 2.68935 2.69508 2.70741 2.70788 2.72085 2.75275 2.77068 2.77629 2.83850 2.84568 2.85648 2.86260 2.87327 2.87828 2.88844 2.90226 2.93087 2.96235 2.98460 2.99316 3.00351 3.03212 3.11851 3.12675 3.19072 3.21143 3.39480 3.41730 3.43522 3.45015 3.45711 3.45746 3.45805 3.45993 3.46314 3.46320 3.47088 3.47400 3.47657 3.47857 3.48046 3.48397 3.48512 3.48987 3.49210 3.49609 3.49737 3.50084 3.50463 3.51121 3.52209 3.52548 3.52749 3.53087 3.56484 3.56716 3.57044 3.63328 3.63651 3.63798 3.65616 3.66020 3.66722 3.72550 3.73183 3.74435 3.79952 3.80005 3.80288 3.88213 3.88664 3.89156 3.90190 3.90361 3.90778 57.17742 359.19031 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 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C C C C C C H H H H H H 0.590624 -0.068191 -0.212939 -0.070909 -0.214750 -0.066928 -0.177970 0.033067 -0.135560 0.056135 0.059017 -0.130262 0.057878 0.042098 -0.138467 0.052439 0.138822 -0.074401 0.063420 0.048822 0.050542 0.058308 0.057320 0.059333 0.053467 0.072529 0.094833 -0.041009 -0.130669 -0.073972 -0.017694 -0.039042 -0.008626 0.012149 0.020571 0.016924 0.017865 0.016726 -0.071503 -0.00000 -0.3312 -1.4098 1.0755 1.8039 -314.9618 -310.9539 -270.2671 -21.8775 7.7771 -23.7207 -16.2342 -12.2263 28.4605 -21.8775 7.7771 -23.7207 -15910.2275 -2007.4647 -12030.4195 -5294.1757 -1001.3857 -4331.4228 -4846.1690 -1049.5015 -4378.9228 -381.5455 -552687.8010 -21057.7924 -353177.7727 -38761.8378 -224819.3656 -33749.2242 -28246.4868 -210404.7299 -34154.5508 -95435.4882 -150373.0728 -66690.7099 -15473.2300 -74814.4888 -17468.5587 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 668 668 670 670 MxSgAt= 39 MxSgA2= 39. 1 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. Defaulting to unpruned grid for atomic number 77. 11742 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 710000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 1.01D-13 1.00D-09 XBig12= 1.43D-01 9.47D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.01D-13 1.00D-09 XBig12= 6.77D-02 4.59D-02. 114 vectors produced by pass 2 Test12= 1.01D-13 1.00D-09 XBig12= 1.30D-03 5.64D-03. 114 vectors produced by pass 3 Test12= 1.01D-13 1.00D-09 XBig12= 2.16D-05 5.96D-04. 114 vectors produced by pass 4 Test12= 1.01D-13 1.00D-09 XBig12= 2.75D-07 6.09D-05. 114 vectors produced by pass 5 Test12= 1.01D-13 1.00D-09 XBig12= 1.75D-09 7.82D-06. 101 vectors produced by pass 6 Test12= 1.01D-13 1.00D-09 XBig12= 6.43D-12 4.17D-07. 46 vectors produced by pass 7 Test12= 1.01D-13 1.00D-09 XBig12= 1.67D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 831 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 528.395 4.061 660.372 -53.832 -95.233 653.145 -1.30284654e-01 -5.54655031e-01 4.23142640e-01 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 77 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 5 1 35 35 35 35 35 35 35 35 35 6 6 6 6 6 6 1 1 1 1 1 1 -0.000232675 -0.003336912 -0.001245493 0.000515132 0.000537243 0.000400853 -0.000715693 0.000410219 0.000360864 -0.000749449 0.000040492 -0.000132891 0.000418610 0.001008054 0.000153766 0.000560844 -0.000407152 -0.000245158 0.000490413 -0.000122037 0.000192626 -0.000366183 -0.000951462 0.000076486 -0.000265315 -0.000216657 -0.000607806 -0.000143693 0.000024035 -0.000700635 0.000603207 -0.001029936 0.001235971 0.000581892 -0.000062713 0.000094148 0.000257571 0.000256188 -0.000354513 -0.000493126 0.000032400 0.000846676 -0.000340897 0.000595351 0.000084198 -0.000217269 0.000673278 -0.000247707 -0.000648358 0.000117036 -0.000418390 0.000140457 0.000179303 -0.000186305 -0.000705454 -0.000056004 -0.000061379 0.000286173 0.000346949 0.000577491 0.000401808 -0.000554551 -0.000167288 -0.000213967 -0.000333730 0.000389543 0.003429349 0.002498373 0.000644006 -0.000123489 -0.000315354 0.000445734 0.001466521 -0.001681353 -0.001753442 -0.000090855 -0.000386656 0.000502075 -0.000370415 0.000170883 -0.000837842 0.000148031 -0.000202508 -0.000154969 -0.001865802 0.001632730 0.000713181 -0.000439681 0.000681044 0.000554570 -0.000249694 -0.000348919 -0.000368955 -0.000240347 0.000122297 0.000260095 -0.000069460 0.000376597 -0.000312005 -0.000050022 -0.000071411 0.000124766 0.000291200 0.000159596 -0.000100475 0.000073647 0.000144776 -0.000157942 0.000021314 0.000216865 0.000027371 -0.000130992 0.000123274 0.000132969 -0.000963334 -0.000269628 0.000235805 0.003429349 0.000744581 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -24196.0342844950 -24196.0342860743 -0.000001579370 -24196.0342861090 -0.000000034684 -24196.0342861119 -0.000000002845 -24196.0342861137 -0.000000001819 -24196.0342861141 -0.000000000386 -24196.0342861 6 2.409534307240e+04 -7.993317767902e+04 2.054398912357e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354380485 LenY= 3353865679 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 /cluster/software/Gaussian/g16_C.01/l716.exe) PT205888.700S 2022-06-13T20:03:16.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Ir N N N N N N C C C C C C C C C B Br Br Br Br Br Br Br Br Br C C C C C C 0.519121 -0.068191 -0.212939 -0.070909 -0.214750 -0.066928 -0.177970 0.033067 -0.135560 0.056135 0.059017 -0.130262 0.057878 0.042098 -0.138467 0.052439 0.064421 0.063420 0.048822 0.050542 0.058308 0.057320 0.059333 0.053467 0.072529 0.094833 -0.028860 -0.130669 -0.053401 -0.000769 -0.021177 0.008101 -0.00000 -483.17594 -483.17272 -483.17225 -483.17096 -62.82552 -62.82106 -62.82052 -62.81667 -62.81614 -62.81505 -62.81176 -62.81137 -62.81008 -56.54977 -56.54534 -56.54526 -56.54513 -56.54472 -56.54096 -56.54088 -56.54069 -56.54034 -56.54025 -56.54015 -56.53930 -56.53652 -56.53626 -56.53596 -56.53593 -56.53585 -56.53558 -56.53480 -56.53473 -56.53429 -56.53160 -56.53146 -56.53113 -56.53108 -56.52984 -56.52979 -14.51417 -14.49704 -14.48769 -14.48652 -14.47373 -14.47097 -10.36350 -10.35969 -10.35631 -10.35550 -10.34886 -10.34760 -10.32327 -10.31697 -10.31580 -10.24217 -10.24171 -10.23975 -10.23848 -10.23839 -10.23699 -8.88476 -8.88030 -8.87976 -8.87581 -8.87539 -8.87425 -8.87092 -8.87058 -8.86929 -6.86415 -6.67014 -6.66555 -6.66500 -6.66129 -6.66038 -6.65959 -6.65601 -6.65580 -6.65450 -6.65386 -6.65315 -6.64943 -6.64889 -6.64880 -6.64827 -6.64493 -6.64455 -6.64416 -6.64406 -6.64311 -6.64292 -6.64007 -6.63958 -6.63948 -6.63934 -6.63820 -6.63805 -3.69716 -2.72818 -2.72360 -2.72358 -2.72305 -2.72305 -2.71932 -2.71903 -2.71856 -2.71848 -2.71848 -2.71802 -2.71761 -2.71474 -2.71409 -2.71408 -2.71393 -2.71385 -2.71364 -2.71284 -2.71270 -2.71254 -2.70996 -2.70995 -2.70954 -2.70917 -2.70910 -2.70900 -2.70781 -2.70770 -2.70560 -2.70560 -2.70507 -2.70507 -2.70092 -2.70092 -2.70092 -2.70092 -2.69946 -2.69946 -2.69636 -2.69635 -2.69589 -2.69589 -2.69461 -2.69461 -2.05434 -2.03996 -2.03654 -1.11555 -1.10075 -1.09566 -0.90748 -0.89757 -0.89309 -0.89219 -0.88443 -0.88093 -0.84403 -0.83948 -0.83627 -0.83422 -0.81689 -0.80562 -0.79916 -0.79216 -0.77796 -0.77365 -0.73528 -0.73077 -0.65476 -0.64374 -0.63071 -0.62590 -0.61486 -0.60701 -0.59527 -0.59213 -0.58468 -0.56384 -0.55829 -0.52660 -0.51973 -0.50960 -0.50356 -0.49648 -0.46627 -0.46324 -0.45905 -0.45448 -0.45155 -0.44991 -0.44627 -0.44537 -0.44413 -0.44180 -0.44038 -0.43255 -0.42199 -0.41505 -0.39820 -0.39010 -0.38721 -0.38381 -0.38220 -0.37970 -0.37681 -0.37318 -0.36837 -0.34404 -0.34061 -0.33882 -0.33764 -0.33568 -0.33468 -0.33204 -0.33075 -0.32808 -0.32660 -0.32237 -0.31832 -0.31629 -0.31253 -0.30606 -0.30123 -0.29151 -0.28301 -0.28049 -0.27860 -0.27080 -0.26828 -0.26601 -0.25544 -0.24586 -0.22055 -0.08723 -0.04562 -0.03442 -0.02500 -0.02310 -0.02176 -0.01476 0.00515 0.01096 0.01187 0.01611 0.01700 0.01814 0.02136 0.02557 0.02785 0.03033 0.03136 0.03297 0.06636 0.08148 0.08778 0.11161 0.11806 0.12097 0.12260 0.12857 0.13685 0.15167 0.16372 0.16541 0.17036 0.17756 0.18063 0.18304 0.18776 0.19086 0.19580 0.19897 0.22136 0.23823 0.25146 0.25555 0.25681 0.26061 0.26536 0.28295 0.28669 0.29376 0.29618 0.30083 0.30192 0.30863 0.31425 0.31830 0.32382 0.33088 0.33857 0.34819 0.35483 0.36464 0.37172 0.37554 0.37761 0.38797 0.39432 0.40030 0.40971 0.41578 0.42087 0.43054 0.43212 0.43382 0.44004 0.44148 0.44802 0.44980 0.45000 0.45474 0.45808 0.46288 0.46462 0.46825 0.47276 0.47769 0.47902 0.48445 0.48697 0.48908 0.49253 0.49323 0.49425 0.49623 0.49795 0.50188 0.50352 0.50686 0.50934 0.51069 0.51120 0.51263 0.51360 0.51449 0.51563 0.51925 0.52169 0.52296 0.52453 0.52818 0.53041 0.53257 0.53394 0.53837 0.53883 0.54472 0.54965 0.55358 0.55729 0.55824 0.56360 0.56734 0.57063 0.57345 0.57461 0.57916 0.58096 0.58664 0.58923 0.59431 0.59788 0.60217 0.60668 0.60994 0.61691 0.61724 0.61975 0.62266 0.62574 0.62683 0.62894 0.62896 0.63697 0.64109 0.64204 0.64559 0.65305 0.65482 0.65733 0.66075 0.66540 0.67114 0.67518 0.68356 0.68402 0.68836 0.70052 0.70162 0.71245 0.71540 0.72088 0.72839 0.73895 0.74089 0.74562 0.74862 0.75253 0.75585 0.76264 0.76736 0.77139 0.77600 0.78164 0.78354 0.78479 0.79686 0.80539 0.81341 0.81717 0.83883 0.84356 0.84747 0.86457 0.86555 0.87074 0.87439 0.87819 0.88574 0.89272 0.89530 0.90341 0.90708 0.93018 0.93660 0.94114 0.95226 0.97119 0.97287 0.98482 0.98936 1.00030 1.00332 1.00900 1.01185 1.02286 1.03148 1.04014 1.04881 1.05559 1.06977 1.07147 1.07684 1.08367 1.09501 1.10018 1.11392 1.12874 1.13918 1.16838 1.17809 1.18440 1.18991 1.19589 1.21137 1.21420 1.22352 1.23486 1.24333 1.24507 1.25470 1.25893 1.27127 1.28353 1.29456 1.30852 1.31555 1.31811 1.32965 1.35018 1.37617 1.38004 1.38431 1.40228 1.41108 1.42570 1.44107 1.45072 1.46080 1.46519 1.46778 1.47479 1.47806 1.50299 1.51166 1.52495 1.52961 1.56407 1.56884 1.57983 1.58507 1.61274 1.62284 1.62969 1.63905 1.65248 1.65942 1.67584 1.69298 1.70986 1.72320 1.73803 1.75026 1.75117 1.75910 1.76098 1.77819 1.78925 1.79722 1.80184 1.80426 1.81103 1.81833 1.82513 1.83824 1.85343 1.86203 1.87639 1.89007 1.91341 1.91761 1.92690 1.93399 1.94816 1.95267 1.95596 1.98489 1.98918 1.99107 2.00131 2.00708 2.01555 2.04425 2.05301 2.06849 2.08752 2.09615 2.10390 2.10801 2.11810 2.13400 2.14482 2.15695 2.16374 2.16880 2.19072 2.19631 2.20264 2.20436 2.21015 2.21598 2.22490 2.25682 2.28150 2.29148 2.29569 2.30816 2.31781 2.33690 2.33787 2.34481 2.35603 2.39026 2.41522 2.43175 2.48846 2.50071 2.50779 2.51390 2.52163 2.53252 2.55401 2.57359 2.59362 2.62126 2.63327 2.64080 2.67206 2.67767 2.68199 2.68977 2.69480 2.70450 2.70896 2.72054 2.75489 2.77138 2.77387 2.83874 2.84612 2.85828 2.86437 2.87356 2.87939 2.89048 2.90550 2.93254 2.96042 2.98472 2.99384 3.00577 3.03051 3.11788 3.12620 3.19188 3.21058 3.39415 3.41702 3.43724 3.45022 3.45729 3.45773 3.45804 3.45975 3.46288 3.46362 3.47167 3.47316 3.47362 3.47693 3.48163 3.48430 3.48472 3.48863 3.49044 3.49636 3.49745 3.50037 3.50814 3.50916 3.52215 3.52579 3.52723 3.53067 3.56461 3.56769 3.57033 3.63363 3.63571 3.63768 3.65747 3.66006 3.66748 3.72690 3.73011 3.74412 3.79960 3.80057 3.80273 3.88125 3.88797 3.89110 3.90194 3.90324 3.90699 57.14894 359.17062 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 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C C C C C C H H H H H H 0.607693 -0.065900 -0.212356 -0.067528 -0.217091 -0.070664 -0.171378 0.031817 -0.134702 0.057897 0.056189 -0.127098 0.056635 0.037885 -0.137054 0.054483 0.130085 -0.075302 0.063385 0.048885 0.050029 0.057845 0.055681 0.059211 0.050653 0.072428 0.093085 -0.030907 -0.130011 -0.072687 -0.019722 -0.039452 -0.010594 0.004311 0.017426 0.016490 0.017492 0.016464 -0.073622 -0.00000 -1.14239991e-01 -5.74664561e-01 4.06888668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2904 -1.4607 1.0342 1.8131 -313.6255 -312.3107 -271.1345 -22.2344 7.3985 -24.2504 -14.6020 -13.2871 27.8891 -22.2344 7.3985 -24.2504 -15883.5946 -2015.3143 -12023.2587 -5320.6224 -993.5584 -4327.1130 -4864.8019 -1051.1361 -4392.4846 -382.7869 -551976.4631 -21484.2181 -352244.5017 -38377.4944 -224631.3763 -34004.7600 -28476.0237 -210603.0060 -34155.7335 -95921.1855 -150535.1514 -66863.1543 -15326.9017 -75116.1441 -17420.4994 0 -24196.0342861 9.101E-9 2.181E-5 -10.8562083,-9.8786326,20.7348409,-16.5307246,5.5005972,-18.0295732 Unknown -0.11424 -0.5746646 0.4068887 -0.000014848 -0.000007563 -0.000003656 0.000015952 0.000014674 -0.000000793 0.000010242 0.000005902 -0.000012064 0.000001953 0.000008308 0.000025762 -0.000006190 -0.000005639 0.000016294 -0.000000319 0.000001441 0.000017526 -0.000011549 -0.000008678 0.000014012 0.000018047 0.000013120 -0.000026315 0.000030430 0.000024181 -0.000022891 0.000028509 0.000025262 -0.000005985 -0.000011459 -0.000004271 0.000025767 -0.000005006 0.000003388 0.000041307 0.000003112 0.000011075 0.000038574 -0.000020074 -0.000015384 0.000004118 -0.000015289 -0.000011517 0.000017926 -0.000005018 0.000000757 0.000022643 0.000008326 0.000010144 0.000017540 0.000014292 0.000019174 0.000025906 -0.000006538 0.000004646 0.000058675 0.000044719 0.000035183 -0.000038523 -0.000022316 -0.000015826 0.000024404 0.000040046 0.000039745 0.000007138 0.000010331 0.000000316 -0.000049947 0.000008287 0.000014430 0.000036800 -0.000032559 -0.000034612 -0.000002418 0.000015170 0.000024861 0.000053596 -0.000023421 -0.000018093 0.000022895 0.000002363 0.000000284 -0.000014900 -0.000004534 -0.000011872 -0.000018209 -0.000016493 -0.000020895 -0.000028702 -0.000012776 -0.000019732 -0.000037056 -0.000001916 -0.000010224 -0.000035895 0.000005225 -0.000000125 -0.000024131 0.000008501 0.000007676 -0.000006077 -0.000024883 -0.000029196 -0.000029787 -0.000019688 -0.000028063 -0.000047039 -0.000000911 -0.000009477 -0.000043937 0.000013337 0.000008179 -0.000022893 -0.000023055 -0.000021579 0.000000336 1186.3647 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.5558,3.0258,12.5943;17.6978,2.2976,15.6086;18.1777,3.2414,14.769;15.6639,1.6128,14.2639;15.7777,2.3729,13.1409;17.8101,.3121,14.039;18.2181,.8916,12.8853;18.842,4.1233,15.5042;18.7974,3.7663,16.8653;18.0548,2.593,16.878;14.5511,2.5485,12.63;13.6098,1.8982,13.4464;14.3594,1.322,14.4607;18.9273,-.0108,12.2224;19.0021,-1.2157,12.9442;18.2711,-.9574,14.0959;16.9167,1.0952,15.035;16.5635,.3693,15.9215;11.7705,1.8224,13.2108;19.5577,4.6529,18.3089;19.8731,-2.7849,12.4677;17.5909,1.5579,18.3484;19.716,5.5881,14.7599;17.9524,-2.112,15.5148;19.6858,.3504,10.5646;13.731,.3112,15.8836;14.1775,3.4797,11.0757;16.2053,5.5395,13.5279;16.9684,4.9502,12.5052;17.4295,5.783,11.4722;17.1887,7.1576,11.4921;16.4439,7.7259,12.5237;15.9433,6.9076,13.5362;15.8207,4.9207,14.3504;17.9927,5.3553,10.6323;17.5747,7.7881,10.684;16.2456,8.8021,12.5345;15.3506,7.3422,14.3481;17.0883,2.8431,11.0954;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 Gaussian 16 GINC-C11-4 INGALSC TpBr3Ir-H-phen ES64L-G16RevC.01 13-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06 def2SVP Freq #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186.3647 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.5558,3.0258,12.5943;17.6978,2.2976,15.6086;18.1777,3.2414,14.769;15.6639,1.6128,14.2639;15.7777,2.3729,13.1409;17.8101,.3121,14.039;18.2182,.8916,12.8853;18.842,4.1233,15.5042;18.7974,3.7663,16.8653;18.0548,2.593,16.878;14.5511,2.5485,12.63;13.6098,1.8982,13.4464;14.3594,1.322,14.4607;18.9273,-.0108,12.2224;19.0021,-1.2157,12.9442;18.2711,-.9574,14.0959;16.9167,1.0952,15.035;16.5635,.3693,15.9215;11.7705,1.8224,13.2108;19.5577,4.6529,18.3089;19.8731,-2.7849,12.4677;17.5909,1.5579,18.3484;19.716,5.5881,14.7599;17.9524,-2.112,15.5148;19.6858,.3504,10.5646;13.731,.3112,15.8836;14.1775,3.4797,11.0757;16.2053,5.5395,13.5279;16.9684,4.9502,12.5052;17.4295,5.783,11.4722;17.1887,7.1576,11.4921;16.4439,7.7259,12.5237;15.9433,6.9076,13.5362;15.8207,4.9207,14.3504;17.9927,5.3553,10.6323;17.5747,7.7881,10.684;16.2456,8.8021,12.5345;15.3506,7.3422,14.3482;17.0883,2.8431,11.0954;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 NProcShared=40 LindaWorkers=c11-4-ib mem=25GB chk=TpBr3Ir-H-phen.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benz 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=12,98=1/2 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=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 TpBr3Ir-H-phen Redundant internal coordinates found in file. (old form). 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 39 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 12 12 12 12 12 1 1 1 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1150.3800000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 2.7500000 1.0000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/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 1 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 28 28 28 29 30 30 31 31 32 32 33 5 7 29 39 3 10 17 8 5 13 17 11 7 16 17 14 9 23 10 20 22 12 27 13 19 26 15 25 16 21 24 18 29 33 34 30 31 35 32 36 33 37 38 1.9715 2.2535 2.014 1.5807 1.3513 1.3513 1.5442 1.3264 1.3608 1.3509 1.5595 1.3403 1.354 1.3518 1.5503 1.3254 1.4078 1.8611 1.3886 1.8569 1.8571 1.4055 1.85 1.3866 1.8559 1.8551 1.4066 1.8585 1.3883 1.8569 1.8569 1.199 1.4056 1.3929 1.0987 1.4048 1.3956 1.098 1.3935 1.0953 1.3948 1.0943 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 7 29 3 3 10 2 5 5 13 1 1 4 7 7 16 1 1 6 3 3 9 8 8 10 2 2 9 5 5 12 11 11 13 4 4 12 7 7 15 14 14 16 6 6 15 2 2 2 4 4 6 29 29 33 1 1 28 29 29 31 30 30 32 31 31 33 28 28 32 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 7 29 39 39 39 10 17 17 8 13 17 17 4 11 11 16 17 17 6 14 14 9 23 23 10 20 20 9 22 22 12 27 27 13 19 19 12 26 26 15 25 25 16 21 21 15 24 24 4 6 18 6 18 18 33 34 34 28 30 30 31 35 35 32 36 36 33 37 37 32 38 38 85.161 93.7639 87.5855 95.7335 88.9816 109.6994 119.5171 130.7506 107.3276 108.7387 121.7498 129.2167 119.2893 132.5577 108.1315 109.5729 120.3254 130.0795 115.2627 137.5168 107.2205 110.5751 122.4628 126.9514 103.8888 128.1368 127.9742 108.5075 123.7761 127.7163 109.3206 124.8207 125.8509 104.7797 127.5076 127.712 109.0262 123.7927 127.1808 110.7938 122.1528 127.0534 103.787 128.1087 128.1043 108.6253 123.8876 127.4861 109.3652 109.904 110.2271 108.2359 109.2612 109.8132 121.2122 119.9008 118.8761 121.7891 120.2188 117.6889 121.1175 119.9928 118.8893 120.297 119.7123 119.9841 119.3342 120.3461 120.3171 120.295 119.7277 119.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 7 7 1 1 29 29 5 5 -1 -2 178.9249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2157 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 7 7 29 29 39 39 5 5 39 39 5 5 39 39 10 17 3 3 17 17 3 3 3 10 10 10 2 2 13 13 17 17 5 5 17 17 5 5 5 13 13 13 1 1 4 4 16 16 17 17 7 7 17 17 7 7 7 16 16 16 1 1 6 6 3 3 23 23 8 8 20 20 5 5 27 27 11 11 19 19 7 7 25 25 14 14 21 21 33 33 34 34 29 29 34 34 1 1 28 28 29 29 35 35 30 30 36 36 31 31 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 5 5 5 5 5 5 7 7 7 7 29 29 29 29 3 3 10 10 10 10 17 17 17 17 17 17 8 8 5 5 5 5 13 13 13 13 17 17 17 17 17 17 11 11 11 11 7 7 7 7 16 16 16 16 17 17 17 17 17 17 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 4 11 4 11 4 11 6 14 6 14 28 30 28 30 8 8 9 22 9 22 4 6 18 4 6 18 9 23 1 11 1 11 12 26 12 26 2 6 18 2 6 18 12 27 12 27 1 14 1 14 15 24 15 24 2 4 18 2 4 18 15 25 15 25 10 20 10 20 2 22 2 22 13 19 13 19 4 26 4 26 16 21 16 21 6 24 6 24 1 30 1 30 32 38 32 38 31 35 31 35 32 36 32 36 33 37 33 37 28 38 28 38 49.0395 -132.8687 -126.1762 51.9156 145.0043 -36.9039 -47.0718 132.8859 -134.1489 45.8088 46.1916 -140.2796 133.7044 -52.7668 0.4082 -177.7249 -0.2518 179.6374 177.6036 -2.5072 -59.4706 59.2166 -179.6125 122.8497 -118.4631 2.7078 -0.4085 178.4764 178.0211 -0.5 -7.6766 173.8024 0.2085 -179.6415 -173.5358 6.6141 64.5172 -55.2017 -174.7508 -122.4528 117.8284 -1.7208 -177.6525 3.3177 0.5963 -178.4335 -179.8708 0.1591 1.68 -178.2901 -0.028 179.6398 178.2224 -2.1097 -65.1544 54.2254 173.4266 116.7554 -123.8647 -4.6635 179.8101 -0.2321 -0.23 179.7278 0.2523 -179.9133 -178.5704 1.2639 0.0033 -179.8802 -179.8314 0.285 -0.4586 179.8237 178.5588 -1.159 0.1475 179.9911 179.8645 -0.2919 0.2084 -179.8419 -179.7468 0.2029 -0.105 -179.7575 179.9452 0.2928 172.0816 -1.604 -6.7077 179.6067 -0.3195 -179.6545 178.4819 -0.8531 -170.9981 8.7949 2.7911 -177.4159 -2.0683 178.875 178.1365 -0.9202 0.0701 -179.3489 179.1242 -0.2948 1.1076 -179.5591 -179.4733 -0.14 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00092 0.00408 0.00533 0.00567 0.00883 0.01025 0.01317 0.01401 0.01434 0.01470 0.01600 0.01678 0.01716 0.01804 0.01821 0.01919 0.02125 0.02244 0.02332 0.02386 0.02504 0.02555 0.02824 0.02944 0.03139 0.03415 0.03718 0.03892 0.04369 0.04554 0.04580 0.04664 0.05047 0.05854 0.06320 0.07089 0.07437 0.08037 0.10160 0.10377 0.10506 0.10706 0.11293 0.11536 0.11951 0.12322 0.13461 0.14050 0.14845 0.15429 0.16266 0.16562 0.16998 0.17227 0.17336 0.17593 0.17760 0.18006 0.18143 0.18313 0.18591 0.18917 0.19410 0.20411 0.20556 0.20683 0.21034 0.21607 0.21791 0.21902 0.23175 0.23196 0.23312 0.24000 0.24432 0.25295 0.25556 0.25722 0.26793 0.29012 0.29464 0.29925 0.31458 0.32494 0.34414 0.34617 0.35188 0.35237 0.35462 0.35573 0.37162 0.40072 0.40960 0.41279 0.41774 0.42057 0.42808 0.44626 0.45559 0.47151 0.47457 0.47711 0.48677 0.49327 0.50762 0.51566 0.55186 0.56389 0.58169 1.01190 2.00470 Angle between quadratic step and forces= 82.94 degrees. 1 2 0.00029454 0.00000004 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 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 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 3.72553 4.25841 3.80600 2.98716 2.55366 2.55363 2.91815 2.50660 2.57150 2.55281 2.94707 2.53287 2.55860 2.55460 2.92964 2.50464 2.66033 3.51691 2.62405 3.50913 3.50935 2.65601 3.49597 2.62035 3.50707 3.50563 2.65803 3.51211 2.62354 3.50904 3.50904 2.26577 2.65621 2.63223 2.07628 2.65464 2.63729 2.07494 2.63337 2.06977 2.63572 2.06801 2.06963 1.48634 1.63649 1.52866 1.67086 1.55302 1.91462 2.08597 2.28203 1.87322 1.89785 2.12493 2.25526 2.08199 2.31357 1.88725 1.91241 2.10007 2.27032 2.01171 2.40012 1.87135 1.92990 2.13738 2.21572 1.81320 2.23641 2.23357 1.89381 2.16030 2.22907 1.90800 2.17853 2.19651 1.82875 2.22543 2.22899 1.90287 2.16059 2.21972 1.93372 2.13197 2.21750 1.81143 2.23592 2.23584 1.89587 2.16225 2.22505 1.90878 1.91819 1.92383 1.88907 1.90697 1.91660 2.11555 2.09266 2.07478 2.12562 2.09821 2.05406 2.11390 2.09427 2.07501 2.09958 2.08937 2.09412 2.08277 2.10044 2.09993 2.09954 2.08964 2.09394 3.12283 3.05809 0.85590 -2.31900 -2.20219 0.90610 2.53080 -0.64409 -0.82156 2.31930 -2.34134 0.79951 0.80620 -2.44834 2.33358 -0.92095 0.00713 -3.10188 -0.00439 3.13526 3.09977 -0.04376 -1.03796 1.03352 -3.13483 2.14413 -2.06757 0.04726 -0.00713 3.11500 3.10705 -0.00873 -0.13398 3.03342 0.00364 -3.13534 -3.02877 0.11544 1.12604 -0.96345 -3.04998 -2.13720 2.05649 -0.03003 -3.10062 0.05790 0.01041 -3.11425 -3.13934 0.00278 0.02932 -3.11175 -0.00049 3.13531 3.11057 -0.03682 -1.13716 0.94641 3.02687 2.03777 -2.16185 -0.08139 3.13828 -0.00405 -0.00401 3.13684 0.00440 -3.14008 -3.11664 0.02206 0.00006 -3.13950 -3.13865 0.00497 -0.00800 3.13851 3.11644 -0.02023 0.00257 3.14144 3.13923 -0.00509 0.00364 -3.13883 -3.13717 0.00354 -0.00183 -3.13736 3.14064 0.00511 3.00339 -0.02800 -0.11707 3.13473 -0.00558 -3.13556 3.11510 -0.01489 -2.98448 0.15350 0.04871 -3.09649 -0.03610 3.12196 3.10907 -0.01606 0.00122 -3.13023 3.12631 -0.00514 0.01933 -3.13390 -3.13240 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 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 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00007 0.00003 0.00007 -0.00004 0.00000 -0.00005 0.00005 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00005 -0.00003 0.00008 0.00007 -0.00001 -0.00006 -0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00007 -0.00003 -0.00004 -0.00016 -0.00002 -0.00014 0.00003 -0.00009 -0.00017 0.00020 -0.00020 0.00018 -0.00002 -0.00010 0.00000 -0.00007 0.00001 0.00001 -0.00002 -0.00007 -0.00002 -0.00007 -0.00018 -0.00015 -0.00019 -0.00019 -0.00015 -0.00020 -0.00000 0.00001 -0.00012 -0.00003 0.00007 0.00017 0.00003 0.00009 -0.00019 -0.00013 0.00002 0.00005 0.00008 0.00026 0.00029 0.00032 0.00013 0.00011 0.00002 0.00000 0.00032 0.00006 0.00032 0.00006 -0.00005 -0.00019 -0.00006 -0.00019 -0.00025 -0.00029 -0.00029 -0.00025 -0.00029 -0.00029 -0.00039 -0.00034 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00007 0.00001 0.00007 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00008 0.00000 -0.00006 0.00000 0.00005 -0.00005 -0.00000 0.00003 0.00017 -0.00002 0.00012 -0.00011 -0.00004 -0.00010 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00012 0.00010 0.00005 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00007 0.00003 0.00007 -0.00004 0.00000 -0.00005 0.00005 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00005 -0.00003 0.00008 0.00007 -0.00001 -0.00006 -0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00007 -0.00003 -0.00004 -0.00016 -0.00002 -0.00014 0.00003 -0.00009 -0.00017 0.00020 -0.00020 0.00018 -0.00002 -0.00010 0.00000 -0.00007 0.00001 0.00001 -0.00002 -0.00007 -0.00002 -0.00007 -0.00018 -0.00015 -0.00019 -0.00019 -0.00015 -0.00020 -0.00000 0.00001 -0.00012 -0.00003 0.00007 0.00017 0.00003 0.00009 -0.00019 -0.00013 0.00002 0.00005 0.00008 0.00026 0.00029 0.00032 0.00013 0.00011 0.00002 0.00000 0.00032 0.00006 0.00032 0.00006 -0.00005 -0.00019 -0.00006 -0.00019 -0.00025 -0.00029 -0.00029 -0.00025 -0.00029 -0.00029 -0.00039 -0.00034 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00007 0.00001 0.00007 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00008 0.00000 -0.00006 0.00000 0.00005 -0.00005 -0.00000 0.00003 0.00017 -0.00002 0.00012 -0.00011 -0.00004 -0.00010 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00012 0.00010 0.00005 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00000 3.72552 4.25839 3.80598 2.98714 2.55366 2.55363 2.91816 2.50660 2.57151 2.55281 2.94708 2.53287 2.55860 2.55460 2.92963 2.50465 2.66033 3.51690 2.62405 3.50912 3.50935 2.65601 3.49596 2.62035 3.50706 3.50562 2.65804 3.51211 2.62354 3.50903 3.50904 2.26578 2.65621 2.63223 2.07628 2.65464 2.63729 2.07494 2.63337 2.06977 2.63572 2.06801 2.06963 1.48634 1.63656 1.52869 1.67094 1.55298 1.91462 2.08592 2.28208 1.87322 1.89784 2.12495 2.25526 2.08199 2.31356 1.88725 1.91241 2.10010 2.27028 2.01170 2.40013 1.87136 1.92990 2.13737 2.21573 1.81320 2.23641 2.23357 1.89381 2.16030 2.22907 1.90800 2.17853 2.19652 1.82875 2.22543 2.22899 1.90287 2.16059 2.21972 1.93371 2.13200 2.21748 1.81143 2.23592 2.23584 1.89587 2.16223 2.22507 1.90873 1.91815 1.92390 1.88914 1.90696 1.91655 2.11555 2.09266 2.07478 2.12565 2.09817 2.05406 2.11390 2.09427 2.07501 2.09958 2.08937 2.09412 2.08278 2.10043 2.09993 2.09954 2.08965 2.09394 3.12290 3.05806 0.85586 -2.31916 -2.20221 0.90596 2.53083 -0.64419 -0.82173 2.31950 -2.34154 0.79969 0.80617 -2.44844 2.33359 -0.92102 0.00714 -3.10187 -0.00441 3.13519 3.09975 -0.04383 -1.03814 1.03337 -3.13502 2.14395 -2.06772 0.04706 -0.00713 3.11501 3.10693 -0.00876 -0.13391 3.03359 0.00367 -3.13525 -3.02896 0.11531 1.12606 -0.96340 -3.04990 -2.13694 2.05678 -0.02971 -3.10049 0.05802 0.01043 -3.11425 -3.13902 0.00283 0.02964 -3.11169 -0.00054 3.13512 3.11051 -0.03701 -1.13741 0.94612 3.02658 2.03752 -2.16214 -0.08168 3.13789 -0.00439 -0.00405 3.13685 0.00440 -3.14008 -3.11666 0.02205 0.00007 -3.13943 -3.13864 0.00504 -0.00800 3.13850 3.11645 -0.02023 0.00256 3.14136 3.13923 -0.00515 0.00364 -3.13878 -3.13722 0.00354 -0.00180 -3.13719 3.14062 0.00523 3.00328 -0.02803 -0.11717 3.13470 -0.00558 -3.13555 3.11509 -0.01489 -2.98436 0.15360 0.04877 -3.09646 -0.03613 3.12194 3.10906 -0.01606 0.00121 -3.13022 3.12629 -0.00515 0.01935 -3.13388 -3.13239 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001959 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.927787e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 3.104212 0.000000 2.272107 1.351336 0.000000 2.891934 2.532553 3.037593 0.000000 1.971464 3.127569 3.027396 1.360782 0.000000 3.084714 2.533395 3.041154 2.519661 3.030494 0.000000 2.253454 3.108652 3.011905 2.990788 2.866217 1.353955 0.000000 3.365439 2.157139 1.326434 4.235684 4.247197 4.211444 4.206149 0.000000 4.508962 2.223849 2.248063 4.606883 4.993063 4.570944 4.943630 1.407788 0.000000 4.334252 1.351323 2.209815 3.675666 4.381659 3.649930 4.343139 2.201932 1.388585 0.000000 3.042613 4.340121 4.267100 2.187106 1.340338 4.196180 4.032091 5.399329 6.119764 5.506633 0.000000 4.191478 4.641756 4.941596 2.229116 2.240199 4.528759 4.750262 6.046544 6.487589 5.658246 1.405501 0.000000 4.074684 3.662484 4.284686 1.350887 2.204022 3.620099 4.190087 5.387841 5.608156 4.594985 2.211905 1.386630 0.000000 3.352613 4.278620 4.198091 4.177758 4.055298 2.156947 1.325400 5.279056 5.986630 5.405156 5.085986 5.780872 5.258517 0.000000 4.494916 4.598186 4.886253 4.570085 4.828378 2.225690 2.249172 5.923204 6.343280 5.556847 5.837746 6.247052 5.504021 1.406570 0.000000 4.316461 3.634782 4.253430 3.664949 4.268460 1.351838 2.210655 5.303053 5.500860 4.515768 5.317776 5.504945 4.542057 2.199229 1.388318 0.000000 3.176825 1.544221 2.503389 1.559523 2.552892 1.550297 2.521163 3.618794 3.744487 2.633440 3.673182 3.755546 2.630781 3.629942 3.749755 2.632410 0.000000 4.371657 2.258872 3.490383 2.259059 3.516169 2.258564 3.496984 4.411053 4.173722 2.843123 4.430895 4.145861 2.810633 4.406284 4.162117 2.829999 1.198996 0.000000 5.941185 6.411517 6.744922 4.038716 4.045425 6.280433 6.522585 7.781958 8.155385 7.316669 2.931893 1.855859 2.918082 7.453656 7.848362 7.125218 5.508178 5.694965 0.000000 6.269869 4.037166 4.053077 6.384852 6.796688 6.334679 6.734763 2.942596 1.856950 2.923971 7.857799 8.161470 7.274990 7.693698 7.970528 7.133017 5.509107 5.745767 9.728467 0.000000 6.256973 6.358368 6.669848 6.346942 6.620277 4.039381 4.053383 7.616235 7.963313 7.188830 7.536253 7.881537 7.158189 2.941152 1.856903 2.925272 5.512419 5.729859 9.350470 9.462570 0.000000 5.938444 2.839911 3.998820 4.516623 5.574036 4.491216 5.539200 4.029307 2.920946 1.857070 6.551506 6.324129 5.060867 6.463352 6.236181 4.987318 3.412818 2.891049 7.768041 3.667255 7.658430 0.000000 3.990146 3.952317 2.805893 5.698077 5.335569 5.655731 5.273949 1.861069 2.931790 4.026935 6.360145 7.254321 6.854266 6.197452 7.078001 6.735838 5.300656 6.206643 8.928026 3.673531 8.682511 5.799584 0.000000 5.923106 4.417917 5.409823 4.547113 5.520752 2.841618 4.000807 6.298440 6.090340 4.899602 6.450668 6.262441 5.080646 4.025620 2.917749 1.856903 3.404296 2.872507 7.681378 7.493215 3.664284 4.650642 7.935466 0.000000 3.976673 5.760685 5.320634 5.608380 5.099072 3.948556 2.798684 6.272696 7.221934 6.895542 5.955005 6.900580 6.670363 1.858527 2.929663 4.022667 5.311025 6.200436 8.474663 8.860137 3.672511 8.150738 6.710787 5.794238 0.000000 5.728689 4.444880 5.440809 2.837946 3.995269 4.476875 5.427847 6.387338 6.210448 4.989054 4.032886 2.910879 1.855097 6.364774 6.225475 5.041684 3.388814 2.833443 3.642962 7.660533 7.679878 4.746474 8.057814 4.881434 7.984582 0.000000 3.731648 5.859745 5.449682 3.982329 2.837378 5.657752 5.128294 6.463984 7.412442 7.034588 1.849986 2.905785 4.018313 6.004872 6.986714 6.750301 5.372594 6.232908 3.619196 9.090778 8.580313 8.260555 6.978036 8.076006 6.355608 5.775346 0.000000 3.002462 4.131244 3.272979 4.031624 3.218755 5.492046 5.105707 3.586605 4.582715 4.829633 3.533983 4.472374 4.697292 6.318258 7.334622 6.841095 4.746505 5.708654 5.795198 5.906157 9.158266 6.403926 3.720897 8.096077 6.915371 6.245551 3.790564 0.000000 2.014049 4.147201 3.083363 3.991591 2.909359 4.957056 4.263630 3.631535 4.874095 5.085012 3.409863 4.634707 4.877936 5.341219 6.507452 6.255137 4.611191 5.728808 6.107260 6.362036 8.262584 6.785115 3.611021 7.739540 5.683992 6.588994 3.463386 1.405605 0.000000 2.979557 5.415745 4.229508 5.319945 4.140319 6.055091 5.152211 4.583363 5.918084 6.307901 4.481973 5.794773 6.185243 6.031159 7.322744 7.281867 5.910334 7.060782 7.122712 7.248921 8.965046 8.072170 4.009347 8.885275 5.952120 7.942349 4.004766 2.405028 1.404774 0.000000 4.292022 6.389384 5.201213 6.383730 5.253809 7.330253 6.501023 5.295045 6.554366 7.112858 5.430939 6.654928 7.132363 7.412257 8.689586 8.590915 7.026935 8.129609 7.795739 7.639001 10.344593 8.861524 4.419160 10.133628 7.309766 8.838195 4.771510 2.780235 2.438732 1.395592 0.000000 4.830401 6.368333 5.306440 6.403655 5.429532 7.689387 7.070130 5.254818 6.329815 6.921054 5.513612 6.545645 7.007627 8.131101 9.309884 9.011673 7.106057 8.104245 7.560673 7.253100 11.056216 8.560770 4.503007 10.392642 8.291289 8.580622 5.026338 2.417779 2.824912 2.419049 1.393522 0.000000 4.307646 5.350260 4.466913 5.351858 4.554921 6.872968 6.464574 4.475222 5.394079 5.851590 4.664906 5.526935 5.878941 7.648156 8.700266 8.221302 6.080904 6.987369 6.586124 6.397355 10.513294 7.381795 4.179861 9.450104 8.113726 7.342840 4.574154 1.392916 2.438264 2.780892 2.406583 1.394761 0.000000 3.112095 3.462282 2.924185 3.312772 2.820677 5.029289 4.912024 3.330926 4.064203 4.098511 3.193635 3.852375 3.885640 6.204765 7.053678 6.373499 4.037861 4.871911 5.225163 5.450386 8.907475 5.516002 3.973133 7.440382 7.082256 5.288262 3.937056 1.098722 2.173166 3.408172 3.878709 3.405017 2.150708 0.000000 3.076873 5.848089 4.649204 5.711220 4.482647 6.088698 5.005155 5.096559 6.482477 6.829529 4.869666 6.251434 6.642644 5.674218 7.038600 7.205823 6.220093 7.407978 7.605600 7.865915 8.553787 8.609283 4.478937 8.921948 5.283890 8.436927 4.274369 3.407895 2.172819 1.098011 2.152660 3.405308 3.878432 4.327873 0.000000 5.131230 7.376497 6.141933 7.389245 6.212092 8.197638 7.267852 6.186407 7.475173 8.098435 6.354720 7.618511 8.149322 8.063432 9.392265 9.413262 8.009898 9.137401 8.698386 8.479437 10.965973 9.877168 5.102756 11.022320 7.732370 9.885049 5.500613 3.875482 3.426098 2.159293 1.095275 2.160344 3.401713 4.973983 2.468998 0.000000 5.923363 7.339475 6.296627 7.417211 6.474676 8.763021 8.160277 6.119795 7.115246 7.790480 6.479814 7.445948 7.951052 9.217158 10.398205 10.089015 8.130105 9.093107 8.318600 7.844098 12.141739 9.385606 5.227409 11.441729 9.335186 9.467586 5.893491 3.410686 3.919246 3.412431 2.163427 1.094346 2.164235 4.306151 4.307109 2.493791 0.000000 5.154636 5.704919 4.998616 5.738545 5.131641 7.454275 7.209213 4.887476 5.568045 6.022205 5.154678 5.786176 6.102224 8.448543 9.409675 8.802037 6.476787 7.250333 6.676676 6.373362 11.249310 7.380970 4.722578 9.874818 9.055022 7.376678 5.196544 2.156995 3.425683 3.876051 3.401405 2.161287 1.095200 2.466661 4.973534 4.309460 2.494345 0.000000 1.580736 4.586693 3.852380 3.685342 2.474433 3.948574 2.878975 4.914465 6.088069 5.868096 2.979800 4.303493 4.591913 3.577205 4.853262 4.984506 4.313312 5.448482 5.813373 7.836311 6.427443 7.383099 5.279026 6.695546 3.638897 6.372527 2.979657 3.737395 2.538100 2.983613 4.333866 5.128128 4.877387 4.064278 2.709931 4.985902 6.187991 5.817392 0.000000 0.0392056 0.0378685 0.0337184 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 668 668 670 670 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -24196.0342861143 -24196.0342861 1 2.409534306039e+04 -7.993317766753e+04 2.054398912409e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354380485 LenY= 3353865679 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. Defaulting to unpruned grid for atomic number 77. 11742 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 710000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.01D-13 1.00D-09 XBig12= 4.47D+02 5.02D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.01D-13 1.00D-09 XBig12= 6.74D+01 1.15D+00. 117 vectors produced by pass 2 Test12= 1.01D-13 1.00D-09 XBig12= 2.51D+00 1.87D-01. 117 vectors produced by pass 3 Test12= 1.01D-13 1.00D-09 XBig12= 5.33D-02 1.97D-02. 117 vectors produced by pass 4 Test12= 1.01D-13 1.00D-09 XBig12= 8.50D-04 2.02D-03. 117 vectors produced by pass 5 Test12= 1.01D-13 1.00D-09 XBig12= 3.55D-06 1.56D-04. 102 vectors produced by pass 6 Test12= 1.01D-13 1.00D-09 XBig12= 1.03D-08 1.14D-05. 44 vectors produced by pass 7 Test12= 1.01D-13 1.00D-09 XBig12= 3.40D-11 7.28D-07. 3 vectors produced by pass 8 Test12= 1.01D-13 1.00D-09 XBig12= 9.16D-14 2.85D-08. 2 vectors produced by pass 9 Test12= 1.01D-13 1.00D-09 XBig12= 2.59D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 853 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 451.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.187 -2.302 515.552 -21.833 -60.264 457.878 523.481 8.305 652.633 -57.033 -87.552 658.307 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT52572.100S 2022-06-13T20:25:20.000 -483.17594 -483.17272 -483.17225 -483.17096 -62.82552 -62.82106 -62.82052 -62.81667 -62.81614 -62.81505 -62.81176 -62.81137 -62.81008 -56.54977 -56.54534 -56.54526 -56.54513 -56.54472 -56.54096 -56.54088 -56.54069 -56.54034 -56.54025 -56.54015 -56.53930 -56.53652 -56.53626 -56.53596 -56.53593 -56.53585 -56.53558 -56.53480 -56.53473 -56.53429 -56.53160 -56.53146 -56.53113 -56.53108 -56.52984 -56.52979 -14.51417 -14.49704 -14.48769 -14.48652 -14.47373 -14.47097 -10.36350 -10.35969 -10.35631 -10.35550 -10.34886 -10.34760 -10.32327 -10.31697 -10.31580 -10.24217 -10.24171 -10.23975 -10.23848 -10.23839 -10.23699 -8.88476 -8.88030 -8.87976 -8.87581 -8.87539 -8.87425 -8.87092 -8.87058 -8.86929 -6.86415 -6.67014 -6.66555 -6.66500 -6.66129 -6.66038 -6.65959 -6.65601 -6.65580 -6.65450 -6.65386 -6.65315 -6.64943 -6.64889 -6.64880 -6.64827 -6.64493 -6.64455 -6.64416 -6.64406 -6.64311 -6.64292 -6.64007 -6.63958 -6.63948 -6.63934 -6.63820 -6.63805 -3.69716 -2.72818 -2.72360 -2.72358 -2.72305 -2.72305 -2.71932 -2.71903 -2.71856 -2.71848 -2.71848 -2.71802 -2.71761 -2.71474 -2.71409 -2.71408 -2.71393 -2.71385 -2.71364 -2.71284 -2.71270 -2.71254 -2.70996 -2.70995 -2.70954 -2.70917 -2.70910 -2.70900 -2.70781 -2.70770 -2.70560 -2.70560 -2.70507 -2.70507 -2.70092 -2.70092 -2.70092 -2.70092 -2.69946 -2.69946 -2.69636 -2.69635 -2.69589 -2.69589 -2.69461 -2.69461 -2.05434 -2.03996 -2.03654 -1.11555 -1.10075 -1.09566 -0.90748 -0.89757 -0.89309 -0.89219 -0.88443 -0.88093 -0.84403 -0.83948 -0.83627 -0.83422 -0.81689 -0.80562 -0.79916 -0.79216 -0.77796 -0.77365 -0.73528 -0.73077 -0.65476 -0.64374 -0.63071 -0.62590 -0.61486 -0.60701 -0.59527 -0.59213 -0.58468 -0.56384 -0.55829 -0.52660 -0.51973 -0.50960 -0.50356 -0.49649 -0.46627 -0.46324 -0.45905 -0.45448 -0.45155 -0.44991 -0.44627 -0.44537 -0.44413 -0.44180 -0.44038 -0.43255 -0.42199 -0.41505 -0.39820 -0.39010 -0.38721 -0.38381 -0.38220 -0.37970 -0.37681 -0.37318 -0.36837 -0.34404 -0.34061 -0.33882 -0.33764 -0.33568 -0.33468 -0.33204 -0.33075 -0.32808 -0.32660 -0.32237 -0.31832 -0.31629 -0.31253 -0.30606 -0.30123 -0.29151 -0.28301 -0.28049 -0.27860 -0.27080 -0.26828 -0.26601 -0.25544 -0.24586 -0.22055 -0.08723 -0.04562 -0.03442 -0.02500 -0.02310 -0.02176 -0.01476 0.00515 0.01096 0.01187 0.01611 0.01700 0.01814 0.02136 0.02557 0.02785 0.03033 0.03136 0.03297 0.06636 0.08148 0.08778 0.11161 0.11806 0.12097 0.12259 0.12857 0.13685 0.15167 0.16372 0.16541 0.17036 0.17756 0.18063 0.18304 0.18776 0.19086 0.19580 0.19897 0.22136 0.23823 0.25146 0.25555 0.25681 0.26061 0.26536 0.28295 0.28669 0.29376 0.29618 0.30083 0.30192 0.30863 0.31425 0.31830 0.32382 0.33088 0.33857 0.34819 0.35483 0.36464 0.37172 0.37554 0.37761 0.38797 0.39432 0.40030 0.40971 0.41578 0.42087 0.43054 0.43212 0.43382 0.44004 0.44148 0.44802 0.44980 0.45000 0.45474 0.45808 0.46288 0.46462 0.46825 0.47276 0.47769 0.47902 0.48445 0.48697 0.48908 0.49253 0.49323 0.49425 0.49623 0.49795 0.50188 0.50352 0.50686 0.50934 0.51069 0.51120 0.51263 0.51360 0.51449 0.51563 0.51925 0.52169 0.52296 0.52453 0.52818 0.53041 0.53257 0.53394 0.53837 0.53883 0.54472 0.54965 0.55358 0.55729 0.55824 0.56360 0.56734 0.57063 0.57345 0.57461 0.57916 0.58096 0.58664 0.58923 0.59431 0.59788 0.60217 0.60668 0.60994 0.61691 0.61724 0.61975 0.62266 0.62574 0.62683 0.62894 0.62896 0.63697 0.64109 0.64204 0.64559 0.65305 0.65482 0.65733 0.66075 0.66540 0.67114 0.67518 0.68356 0.68402 0.68836 0.70052 0.70161 0.71245 0.71540 0.72088 0.72839 0.73895 0.74089 0.74562 0.74862 0.75253 0.75585 0.76264 0.76736 0.77139 0.77600 0.78164 0.78354 0.78479 0.79686 0.80539 0.81341 0.81717 0.83883 0.84356 0.84747 0.86457 0.86555 0.87074 0.87439 0.87819 0.88574 0.89272 0.89530 0.90341 0.90708 0.93018 0.93660 0.94114 0.95226 0.97119 0.97287 0.98482 0.98936 1.00030 1.00332 1.00900 1.01185 1.02286 1.03148 1.04014 1.04881 1.05559 1.06977 1.07147 1.07684 1.08367 1.09501 1.10018 1.11392 1.12874 1.13918 1.16838 1.17809 1.18440 1.18991 1.19589 1.21137 1.21420 1.22352 1.23486 1.24333 1.24507 1.25470 1.25893 1.27128 1.28353 1.29456 1.30852 1.31555 1.31811 1.32965 1.35018 1.37617 1.38004 1.38431 1.40228 1.41108 1.42570 1.44107 1.45072 1.46080 1.46519 1.46778 1.47479 1.47806 1.50299 1.51166 1.52495 1.52961 1.56407 1.56884 1.57983 1.58507 1.61274 1.62284 1.62969 1.63905 1.65248 1.65942 1.67584 1.69298 1.70986 1.72320 1.73803 1.75026 1.75117 1.75910 1.76098 1.77819 1.78925 1.79722 1.80184 1.80426 1.81103 1.81833 1.82513 1.83824 1.85343 1.86203 1.87639 1.89007 1.91341 1.91761 1.92690 1.93399 1.94816 1.95267 1.95596 1.98489 1.98918 1.99107 2.00131 2.00708 2.01555 2.04425 2.05301 2.06849 2.08751 2.09615 2.10390 2.10801 2.11810 2.13400 2.14482 2.15695 2.16374 2.16880 2.19072 2.19631 2.20264 2.20436 2.21015 2.21598 2.22490 2.25682 2.28150 2.29148 2.29569 2.30816 2.31781 2.33690 2.33787 2.34481 2.35603 2.39026 2.41522 2.43175 2.48846 2.50071 2.50779 2.51390 2.52163 2.53252 2.55401 2.57359 2.59362 2.62126 2.63327 2.64080 2.67206 2.67767 2.68199 2.68977 2.69480 2.70450 2.70896 2.72054 2.75489 2.77138 2.77387 2.83874 2.84612 2.85828 2.86437 2.87356 2.87939 2.89048 2.90550 2.93254 2.96042 2.98472 2.99384 3.00577 3.03051 3.11788 3.12620 3.19188 3.21058 3.39414 3.41702 3.43724 3.45022 3.45729 3.45773 3.45804 3.45975 3.46288 3.46362 3.47167 3.47316 3.47362 3.47693 3.48163 3.48430 3.48472 3.48863 3.49044 3.49636 3.49745 3.50037 3.50814 3.50916 3.52215 3.52579 3.52723 3.53067 3.56461 3.56769 3.57033 3.63363 3.63571 3.63768 3.65747 3.66006 3.66748 3.72690 3.73011 3.74412 3.79960 3.80057 3.80273 3.88125 3.88797 3.89110 3.90194 3.90324 3.90699 57.14894 359.17062 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 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C C C C C C H H H H H H 0.607696 -0.065902 -0.212355 -0.067530 -0.217092 -0.070666 -0.171379 0.031817 -0.134703 0.057897 0.056189 -0.127098 0.056634 0.037884 -0.137051 0.054480 0.130084 -0.075301 0.063385 0.048886 0.050029 0.057845 0.055682 0.059213 0.050653 0.072429 0.093086 -0.030906 -0.130006 -0.072688 -0.019723 -0.039453 -0.010594 0.004311 0.017426 0.016490 0.017492 0.016463 -0.073623 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Ir N N N N N N C C C C C C C C C B Br Br Br Br Br Br Br Br Br C C C C C C 0.534073 -0.065902 -0.212355 -0.067530 -0.217092 -0.070666 -0.171379 0.031817 -0.134703 0.057897 0.056189 -0.127098 0.056634 0.037884 -0.137051 0.054480 0.054783 0.063385 0.048886 0.050029 0.057845 0.055682 0.059213 0.050653 0.072429 0.093086 -0.026595 -0.130006 -0.055262 -0.003233 -0.021961 0.005869 -0.00000 -1.14233180e-01 -5.74668301e-01 4.06878963e-01 3.81186520e+02 -2.30245383e+00 5.15551837e+02 -2.18325941e+01 -6.02635654e+01 4.57878118e+02 -8.9699 -2.8015 -0.0092 -0.0078 -0.0053 10.7621 13.4947 18.4500 27.6436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4181 17.5163 25.8343 33.2823 35.7919 42.2764 43.8256 52.0098 56.2240 66.4370 75.0290 83.3341 99.4936 100.5440 104.3419 106.9972 112.2289 115.8448 120.5674 123.6091 138.2247 143.6586 144.6437 166.5081 186.2084 189.6843 195.5902 217.9861 244.5336 244.9668 246.8756 256.7937 263.6721 270.7961 284.2784 305.6535 319.7822 343.9497 350.4850 409.0576 424.7687 449.4350 470.7146 491.3128 495.8217 505.6255 529.1407 535.1619 561.4489 584.6408 616.8136 658.9519 671.4770 672.3382 674.1555 675.3264 675.8242 689.0810 709.5723 723.3007 747.3530 752.0300 768.1138 818.2995 846.7846 897.3477 909.1081 984.7664 991.8009 1009.0623 1015.8276 1032.2365 1037.1190 1044.0578 1045.8134 1053.6994 1073.2378 1081.5872 1095.7882 1127.5464 1134.1787 1137.5754 1164.1510 1226.4198 1244.9651 1263.3095 1288.8970 1360.3968 1376.4014 1382.5097 1405.2891 1415.9399 1418.8172 1426.8909 1436.1358 1441.2953 1446.7384 1457.0153 1483.8511 1524.2796 1533.8062 1537.3419 1630.7446 1642.7493 2216.7237 2667.1969 3119.6091 3127.0513 3155.2409 3161.8153 3177.2633 47.4404 51.2029 23.2757 43.4145 8.0275 7.6951 44.4554 19.4379 52.6977 32.3017 5.7430 11.8555 63.9290 51.1869 39.7963 56.7078 36.9006 16.4318 35.7675 26.1569 29.3018 26.1829 30.6004 19.0064 18.3100 14.0860 14.5483 6.8859 44.2179 14.9419 20.5886 36.6461 10.5072 7.5833 10.6549 12.7365 12.3384 13.1110 13.0963 2.8299 11.3565 9.1559 11.2833 7.0870 4.8590 7.5535 12.0176 11.7989 13.1061 13.3497 6.3254 9.5800 5.0963 9.8942 8.6911 6.0584 10.6394 10.4913 1.5817 1.5096 3.8534 5.2949 1.8935 6.9645 1.2582 1.0736 1.4125 1.4458 4.9590 1.3156 2.0899 7.2313 7.2360 4.5954 2.6048 4.2740 9.8860 1.4741 2.7489 3.4416 1.0614 2.4188 1.1029 8.4667 10.3190 12.1958 1.3791 6.1046 11.9233 11.4935 12.4017 12.3323 12.3215 12.2863 11.7627 10.7031 2.6070 12.5751 2.3660 12.1596 12.2140 12.2383 6.4628 6.5549 1.0136 1.0874 1.0892 1.0884 1.0881 1.0944 1.1001 0.0030 0.0093 0.0092 0.0283 0.0061 0.0081 0.0503 0.0310 0.0981 0.0840 0.0190 0.0485 0.3729 0.3049 0.2553 0.3825 0.2738 0.1299 0.3063 0.2355 0.3299 0.3184 0.3772 0.3105 0.3741 0.2986 0.3279 0.1928 1.5578 0.5283 0.7393 1.4238 0.4304 0.3276 0.5073 0.7011 0.7434 0.9139 0.9478 0.2790 1.2073 1.0896 1.4730 1.0079 0.7038 1.1378 1.9825 1.9910 2.4341 2.6884 1.4179 2.4509 1.3538 2.6351 2.3273 1.6279 2.8631 2.9351 0.4692 0.4653 1.2681 1.7643 0.6582 2.7477 0.5315 0.5093 0.6878 0.8261 2.8741 0.7892 1.2706 4.5397 4.5857 2.9514 1.6786 2.7959 6.7091 1.0160 1.9447 2.5780 0.8045 1.8442 0.8806 7.5032 9.4233 11.4678 1.3498 6.6564 13.3087 12.9431 14.4299 14.5675 14.6139 14.7385 14.2938 13.0998 3.2150 15.7286 3.0693 16.6455 16.9297 17.0416 10.1262 10.4222 2.9344 4.5577 6.2453 6.2707 6.3826 6.4464 6.5431 0.0030 0.0018 0.0096 0.0235 0.0236 0.0922 0.0130 0.0251 0.2250 0.1242 0.0351 0.2054 0.0184 0.3533 0.0965 0.1135 0.1997 0.0967 0.2243 0.2189 2.8647 2.5106 2.9296 2.2060 0.1493 0.6873 1.4169 1.5588 2.6460 4.2163 4.2666 1.9928 0.0259 2.2547 0.1784 0.4751 0.5736 0.4213 0.1542 0.5799 2.1121 3.1800 6.5099 1.5394 3.5187 0.9000 15.5598 17.9100 3.4503 6.2682 0.1647 1.1289 1.0139 0.7573 7.4284 5.2181 0.9583 4.6648 35.7274 17.6788 59.4960 72.4185 40.1418 1.3130 0.5761 3.5119 2.6167 1.0107 10.4288 0.2644 75.8603 97.4853 14.3306 1.6064 9.9657 3.6666 39.4707 5.6750 16.7398 158.9346 0.1204 212.7743 0.7785 99.5038 191.9232 64.4112 0.8110 1.8354 172.4345 211.5702 116.7833 32.8595 79.3340 161.3602 17.8213 14.3012 4.6926 187.7319 27.6496 30.9012 54.6523 45.3210 3.6074 54.7338 237.8103 48.1791 12.7929 7.7569 2.5192 33.6347 43.0454 -0.01 -0.08 -0.07 -0.03 -0.11 -0.06 0.03 -0.14 -0.05 -0.01 -0.07 -0.07 -0.02 -0.05 -0.05 0.01 -0.07 -0.09 -0.06 -0.09 -0.13 -0.02 -0.12 -0.04 -0.11 -0.07 -0.03 -0.12 -0.07 -0.04 -0.03 0.06 0.02 -0.04 0.12 0.06 -0.03 0.04 0.01 0.01 -0.06 -0.09 0.14 -0.01 -0.03 0.14 -0.02 -0.03 -0.01 -0.10 -0.09 -0.01 -0.15 -0.12 -0.06 0.30 0.18 -0.20 -0.03 -0.00 0.29 0.05 0.04 -0.26 0.00 -0.04 0.02 -0.13 -0.02 0.34 0.05 0.07 -0.05 -0.07 -0.13 -0.03 0.11 0.05 -0.05 0.11 0.05 0.06 -0.08 0.05 0.03 -0.06 0.01 0.03 -0.03 0.03 0.05 -0.03 0.08 0.08 -0.05 0.12 0.08 -0.08 0.10 0.07 -0.10 0.03 0.01 -0.01 0.01 0.04 -0.01 0.10 0.09 -0.05 0.16 0.11 -0.10 0.12 -0.05 -0.01 -0.06 -0.08 0.02 -0.01 -0.11 -0.01 0.00 -0.15 0.03 0.01 -0.12 0.05 -0.03 -0.09 0.03 -0.05 -0.12 0.02 0.01 -0.11 0.01 0.01 -0.04 -0.05 -0.00 0.11 -0.15 -0.02 0.06 -0.11 -0.02 -0.08 0.02 -0.08 -0.10 0.05 -0.09 -0.13 0.07 -0.06 -0.02 0.04 0.07 0.06 0.08 0.13 -0.01 0.06 0.09 -0.14 0.02 -0.01 -0.18 0.02 -0.03 -0.09 0.05 -0.14 0.34 -0.30 -0.05 0.26 0.15 0.25 0.21 -0.21 -0.04 -0.07 -0.02 0.01 0.05 0.10 0.13 -0.02 0.02 0.07 -0.18 0.12 -0.04 -0.03 -0.01 -0.11 -0.10 0.03 -0.06 -0.07 0.02 -0.03 -0.05 0.02 -0.03 -0.05 0.02 -0.05 -0.08 0.02 -0.07 -0.10 0.03 -0.07 -0.12 0.04 -0.06 -0.03 0.01 -0.01 -0.03 0.01 -0.04 -0.08 0.02 -0.08 -0.12 0.04 -0.09 -0.03 0.01 -0.03 0.02 -0.00 0.00 0.04 -0.03 0.00 0.02 -0.02 0.01 0.02 0.03 0.01 0.03 -0.05 -0.05 0.01 -0.01 -0.03 0.04 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.02 -0.03 0.00 0.04 -0.07 -0.06 0.02 0.03 0.00 0.01 0.10 0.05 0.03 0.01 -0.02 0.01 -0.00 -0.04 -0.01 -0.02 -0.05 0.02 -0.01 -0.01 0.00 -0.02 -0.02 0.02 0.06 0.02 -0.07 0.01 0.04 0.00 -0.00 -0.06 0.04 -0.06 -0.01 -0.00 -0.00 0.02 -0.05 -0.06 -0.09 0.06 0.02 -0.01 -0.01 0.30 0.19 0.07 -0.21 -0.15 -0.09 -0.11 0.07 -0.06 -0.02 0.04 -0.13 0.04 0.06 -0.24 0.02 0.10 -0.27 -0.06 0.13 -0.20 -0.13 0.11 -0.03 -0.16 0.05 -0.11 0.11 0.04 -0.30 0.08 0.11 -0.36 -0.08 0.16 -0.22 -0.20 0.13 0.05 0.01 -0.01 0.00 0.02 0.03 -0.04 0.03 0.05 0.01 -0.00 0.04 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.03 0.06 0.03 -0.06 0.03 -0.02 0.05 -0.03 0.04 0.04 -0.02 0.04 -0.04 0.03 0.05 0.03 -0.07 -0.07 0.02 -0.09 -0.09 -0.01 -0.02 -0.04 -0.12 0.01 -0.06 -0.08 0.02 -0.05 0.05 0.06 0.03 -0.01 0.02 0.03 -0.01 -0.01 -0.00 0.04 -0.20 -0.20 0.15 -0.09 0.02 -0.21 -0.03 -0.13 -0.19 0.13 0.07 0.06 -0.04 0.04 0.32 0.17 0.18 -0.21 0.02 -0.10 -0.05 0.08 0.02 0.07 -0.12 -0.10 0.00 -0.02 0.10 0.01 0.02 0.08 0.03 0.07 0.13 0.04 0.07 0.20 0.04 0.03 0.22 0.02 -0.02 0.17 -0.02 -0.06 0.07 0.03 0.11 0.12 0.06 0.11 0.24 0.06 0.03 0.28 0.01 -0.05 0.19 0.01 0.04 0.03 -0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.03 0.01 0.02 -0.01 0.01 0.03 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.03 0.01 0.00 -0.04 0.01 0.03 -0.03 -0.00 0.03 -0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.01 0.01 0.03 -0.03 0.02 -0.01 -0.01 0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.00 -0.07 0.01 0.04 0.01 0.03 -0.04 0.05 -0.06 0.00 -0.03 0.01 0.04 0.03 -0.01 -0.01 -0.05 0.03 -0.02 -0.01 0.06 0.07 -0.01 -0.05 -0.01 0.02 0.10 -0.13 0.04 0.01 -0.06 0.17 -0.06 -0.06 0.29 -0.04 -0.12 0.27 0.05 -0.19 0.13 0.12 -0.19 -0.08 0.15 -0.14 0.19 -0.14 -0.01 0.40 -0.10 -0.11 0.36 0.07 -0.23 0.12 0.20 -0.25 -0.01 -0.02 0.01 -0.02 -0.00 -0.02 0.02 -0.01 -0.03 0.02 -0.02 -0.03 -0.01 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.01 -0.03 -0.03 -0.02 -0.03 0.01 -0.00 -0.04 0.00 0.01 -0.04 0.01 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.08 -0.03 -0.01 0.04 -0.05 0.06 0.01 0.05 0.02 0.02 -0.02 -0.00 0.00 -0.04 -0.07 -0.01 -0.03 0.00 -0.02 -0.01 -0.00 0.03 0.03 -0.03 -0.00 0.00 0.02 -0.03 0.09 0.02 0.01 0.06 0.10 0.07 0.15 0.20 0.08 0.27 0.22 0.05 0.30 0.12 -0.01 0.21 -0.05 -0.07 0.03 0.10 0.10 0.13 0.27 0.13 0.34 0.31 0.06 0.40 0.13 -0.04 0.23 -0.05 0.04 -0.02 0.01 -0.02 0.01 0.04 -0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.02 -0.01 -0.02 -0.03 0.01 -0.06 -0.06 -0.02 -0.07 0.05 -0.01 -0.06 0.05 -0.01 0.06 -0.03 -0.01 0.03 0.05 -0.03 0.01 0.06 -0.05 -0.02 0.02 -0.05 -0.08 -0.08 -0.02 -0.06 -0.06 0.01 -0.00 -0.02 0.04 -0.01 -0.01 0.00 -0.04 0.00 0.00 0.01 0.12 -0.11 -0.26 0.20 0.01 -0.15 -0.11 0.01 0.42 -0.22 -0.04 -0.07 0.05 -0.01 0.18 0.08 0.17 -0.09 -0.08 -0.02 -0.08 -0.03 -0.12 0.08 0.10 -0.01 -0.00 -0.09 0.10 0.01 -0.02 0.07 -0.02 0.05 0.11 -0.07 0.04 0.17 -0.09 -0.03 0.20 -0.05 -0.10 0.17 0.02 -0.13 0.08 -0.00 0.11 0.09 -0.10 0.09 0.20 -0.12 -0.04 0.25 -0.07 -0.16 0.19 0.02 -0.02 -0.00 0.02 -0.01 -0.00 0.05 -0.04 -0.01 0.07 -0.05 -0.01 0.00 0.04 0.02 0.01 0.06 0.03 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 0.05 -0.04 -0.00 0.01 -0.02 0.00 0.02 -0.03 -0.00 0.01 0.05 0.03 0.01 -0.01 -0.02 0.01 0.02 0.01 -0.03 -0.03 -0.02 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.04 -0.21 -0.15 -0.06 0.01 0.02 0.06 0.01 0.03 -0.00 -0.02 -0.01 0.06 -0.05 -0.00 -0.02 -0.03 -0.02 -0.05 -0.02 -0.03 -0.01 0.16 0.10 -0.03 0.23 0.14 0.12 0.01 0.05 0.04 -0.00 -0.01 -0.15 -0.03 -0.11 -0.26 -0.05 -0.18 -0.19 -0.04 -0.13 0.01 -0.01 -0.01 0.27 0.03 0.14 -0.22 -0.04 -0.15 -0.42 -0.08 -0.27 -0.29 -0.06 -0.19 0.08 -0.01 0.04 -0.02 0.00 0.01 -0.03 0.08 -0.11 -0.02 0.03 -0.10 -0.02 0.07 -0.06 0.03 0.02 -0.11 -0.03 0.02 -0.11 0.08 0.07 -0.09 0.15 0.03 -0.08 -0.03 0.03 -0.00 -0.03 -0.05 -0.02 -0.03 -0.05 -0.09 -0.07 0.01 -0.04 -0.01 -0.02 0.00 0.05 0.01 -0.03 0.14 -0.03 -0.02 0.02 -0.03 0.00 0.02 0.06 -0.02 0.03 0.04 -0.14 0.04 0.01 -0.17 -0.02 -0.14 0.12 -0.05 -0.19 0.08 -0.25 -0.19 0.05 -0.07 -0.16 -0.19 -0.04 0.06 0.05 0.08 0.22 0.13 0.39 -0.09 0.08 0.17 0.11 0.09 -0.20 0.08 0.03 -0.07 0.05 -0.08 -0.05 0.06 -0.07 0.02 0.08 -0.02 0.09 0.09 0.03 0.07 0.08 0.03 -0.01 0.06 -0.03 -0.12 0.03 -0.12 0.04 0.09 -0.02 0.15 0.11 0.07 0.12 0.09 0.07 -0.02 0.05 -0.03 -0.03 0.11 -0.11 -0.03 -0.06 0.04 -0.08 -0.02 0.03 -0.12 -0.03 0.00 -0.05 -0.10 0.00 -0.02 -0.08 0.02 0.03 -0.06 0.06 0.07 -0.02 0.09 -0.09 -0.01 -0.05 -0.02 0.01 -0.04 -0.03 0.01 0.01 -0.01 -0.02 0.02 -0.04 -0.01 -0.01 -0.07 -0.04 -0.00 0.08 0.01 0.07 0.04 -0.03 -0.00 0.04 -0.07 0.01 -0.03 -0.08 0.04 -0.04 -0.09 0.04 -0.03 0.04 -0.09 0.11 0.05 -0.15 -0.06 -0.03 -0.20 0.01 0.08 0.08 -0.14 0.01 -0.08 0.16 -0.16 -0.03 0.25 0.05 0.16 -0.18 0.10 0.05 0.00 0.14 0.11 -0.16 -0.06 -0.07 -0.05 -0.07 0.02 0.12 -0.07 0.09 0.17 -0.06 0.09 0.06 -0.05 0.01 -0.11 -0.05 -0.08 -0.28 -0.07 -0.13 0.21 -0.07 0.16 0.30 -0.05 0.16 0.10 -0.04 0.01 -0.20 -0.05 -0.15 0.02 -0.08 0.02 -0.02 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.02 0.02 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.02 -0.00 0.01 -0.03 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.03 0.02 -0.01 0.01 0.05 -0.06 -0.02 0.02 0.01 0.01 0.06 0.05 0.05 -0.04 -0.01 -0.01 -0.02 -0.05 -0.02 0.20 0.06 0.11 -0.00 0.01 -0.01 -0.17 -0.03 -0.12 -0.12 -0.02 -0.11 0.11 0.03 0.03 0.26 0.07 0.14 0.33 0.09 0.19 -0.35 -0.07 -0.22 -0.25 -0.06 -0.20 0.16 0.04 0.05 0.44 0.11 0.24 -0.02 0.01 -0.00 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.02 0.05 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.01 0.04 -0.02 -0.00 0.03 -0.02 -0.01 -0.04 0.07 0.00 -0.01 0.03 -0.01 0.01 0.01 -0.02 0.02 -0.00 0.01 0.02 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.04 -0.02 0.01 -0.03 -0.01 0.02 -0.02 -0.01 0.04 -0.00 -0.01 0.05 0.00 0.01 0.02 0.04 -0.03 0.05 -0.05 0.01 0.00 -0.05 0.02 -0.03 0.02 -0.03 -0.18 0.19 0.05 0.02 -0.05 -0.03 -0.03 -0.08 -0.05 0.02 0.02 0.03 0.07 0.01 0.01 0.18 0.04 0.12 -0.01 -0.02 0.01 -0.16 -0.06 -0.10 -0.10 -0.05 -0.08 0.12 0.01 0.04 0.25 0.05 0.14 0.29 0.07 0.19 -0.34 -0.10 -0.19 -0.22 -0.08 -0.17 0.18 0.02 0.06 0.42 0.09 0.24 -0.00 -0.06 0.01 -0.02 -0.06 -0.05 -0.01 -0.00 0.09 -0.01 -0.00 0.08 -0.01 -0.01 -0.04 -0.03 -0.03 -0.06 0.07 0.08 -0.10 0.09 0.04 -0.12 -0.00 0.01 0.06 0.00 0.02 0.07 0.01 0.03 0.08 -0.04 -0.02 -0.04 -0.02 -0.01 -0.03 -0.01 -0.00 -0.03 0.07 -0.00 -0.10 0.04 0.02 -0.06 0.04 0.07 -0.07 0.02 0.02 -0.04 0.02 -0.04 -0.09 -0.02 0.04 -0.08 -0.09 -0.21 0.28 0.09 0.09 -0.21 0.27 0.34 0.39 -0.03 -0.01 0.00 -0.13 0.21 -0.01 0.14 -0.30 -0.15 -0.03 0.01 -0.04 -0.17 0.01 -0.00 -0.02 -0.07 -0.01 -0.05 -0.07 -0.03 -0.04 -0.07 -0.02 0.01 -0.06 0.01 0.05 -0.06 0.04 0.03 -0.06 0.02 -0.03 -0.08 -0.02 -0.06 -0.07 -0.04 0.02 -0.05 0.02 0.10 -0.05 0.07 0.06 -0.06 0.04 -0.02 -0.08 -0.04 -0.04 0.14 -0.00 0.01 -0.00 0.03 0.03 0.00 0.03 -0.00 0.02 -0.03 -0.03 0.05 -0.03 0.05 -0.00 -0.04 0.05 -0.00 -0.06 0.04 -0.01 0.04 0.02 0.00 0.04 0.02 0.01 0.04 -0.04 0.02 -0.03 -0.02 0.00 -0.03 -0.01 0.01 -0.04 0.05 -0.01 -0.07 0.05 -0.01 -0.06 0.06 -0.00 -0.07 0.03 -0.01 -0.03 0.03 -0.05 -0.05 -0.02 0.01 -0.03 -0.01 0.02 0.05 -0.08 -0.21 0.34 0.08 0.13 0.14 0.12 -0.04 0.10 0.27 -0.30 -0.28 0.02 -0.06 -0.11 -0.10 0.02 -0.08 -0.20 -0.06 -0.04 -0.07 0.16 -0.01 -0.05 0.13 0.02 -0.02 0.11 0.01 -0.01 0.11 -0.03 -0.03 0.14 -0.07 -0.06 0.17 -0.05 -0.09 0.19 -0.00 -0.01 0.08 0.03 0.01 0.08 -0.04 -0.03 0.14 -0.10 -0.07 0.19 -0.08 -0.07 0.26 0.00 0.01 -0.03 -0.13 -0.03 0.04 -0.03 -0.02 0.03 -0.05 0.03 -0.01 -0.05 0.03 -0.03 -0.06 -0.02 -0.06 0.14 -0.04 -0.03 0.16 -0.01 0.04 -0.06 -0.01 0.04 -0.05 -0.01 0.05 -0.05 0.02 -0.01 -0.04 0.03 0.00 -0.02 0.04 0.00 -0.03 -0.03 0.01 0.14 -0.01 -0.01 0.09 -0.01 -0.06 0.11 -0.02 0.01 0.05 -0.04 0.09 0.10 0.04 0.06 -0.07 -0.11 -0.24 0.17 -0.06 -0.03 0.07 0.08 0.14 0.04 -0.05 -0.00 -0.21 0.05 -0.17 0.05 -0.14 0.31 0.19 0.19 0.01 0.04 -0.03 0.04 0.00 0.02 -0.13 -0.09 0.01 -0.04 -0.16 -0.02 0.05 -0.09 0.01 0.06 0.06 0.05 -0.03 0.14 0.05 -0.13 0.06 0.03 -0.20 -0.14 -0.03 0.13 -0.14 0.00 0.13 0.12 0.09 -0.03 0.26 0.07 -0.20 0.12 0.02 -0.10 -0.12 0.07 -0.01 -0.06 0.09 0.02 -0.07 0.10 0.03 -0.06 0.01 0.08 -0.00 0.02 0.07 -0.02 -0.08 -0.05 -0.01 -0.09 -0.05 -0.02 0.07 0.05 -0.05 0.06 0.03 -0.05 0.07 0.03 -0.07 0.02 0.08 -0.04 0.02 0.08 -0.03 0.01 0.09 -0.04 -0.07 -0.04 -0.01 -0.05 -0.03 -0.01 -0.05 -0.04 -0.01 -0.01 0.04 -0.01 -0.06 0.10 0.04 -0.03 -0.31 0.47 -0.05 -0.12 0.10 0.00 -0.00 -0.01 0.05 0.11 -0.04 -0.02 0.13 -0.03 0.03 -0.05 0.01 -0.02 0.02 0.04 -0.39 0.10 -0.23 0.20 0.09 -0.09 0.09 -0.06 -0.02 0.12 0.01 -0.04 0.08 0.07 -0.01 -0.02 0.05 0.02 -0.07 -0.02 0.03 -0.01 -0.08 0.01 0.12 -0.10 -0.04 0.12 0.13 -0.02 -0.06 0.10 0.04 -0.15 -0.04 0.04 -0.04 -0.14 0.02 0.06 -0.03 -0.05 -0.11 0.03 0.00 -0.17 -0.02 0.07 -0.20 -0.03 0.04 -0.02 -0.13 -0.01 -0.01 -0.11 0.03 0.11 0.12 -0.05 0.13 0.12 -0.05 -0.14 -0.04 -0.00 -0.11 -0.02 0.00 -0.11 -0.02 0.05 0.01 -0.08 0.01 -0.01 -0.08 -0.01 -0.02 -0.11 -0.01 0.12 0.10 -0.06 0.09 0.10 -0.05 0.08 0.12 -0.07 -0.01 -0.06 -0.01 0.05 -0.17 -0.09 -0.03 -0.04 0.06 -0.04 -0.05 -0.02 -0.07 -0.04 0.15 0.03 -0.01 0.12 -0.05 -0.19 -0.17 -0.02 0.12 -0.11 0.06 0.05 -0.13 0.05 -0.03 0.09 0.42 0.09 0.02 -0.11 0.10 0.01 -0.16 0.03 0.02 -0.12 -0.03 -0.01 -0.01 -0.01 -0.03 0.06 0.07 -0.02 0.00 0.13 -0.01 -0.16 0.14 0.02 -0.18 -0.09 -0.01 0.03 -0.06 -0.05 0.15 0.09 -0.04 0.04 0.19 -0.01 -0.04 0.04 -0.01 -0.05 0.06 0.01 0.19 -0.10 -0.07 0.19 -0.09 -0.07 -0.04 0.14 0.17 -0.03 0.13 0.17 -0.22 -0.10 -0.10 -0.23 -0.09 -0.10 0.16 -0.06 -0.06 0.13 -0.06 -0.06 0.14 -0.06 -0.07 -0.01 0.09 0.14 -0.02 0.09 0.12 -0.04 0.09 0.14 -0.18 -0.07 -0.06 -0.15 -0.06 -0.06 -0.16 -0.08 -0.06 -0.01 -0.01 0.01 0.03 0.03 0.06 0.00 0.02 -0.07 -0.06 -0.07 0.04 0.03 0.02 -0.03 -0.01 0.06 -0.05 -0.00 0.03 -0.09 0.04 -0.03 0.03 0.08 -0.08 0.06 0.00 -0.08 0.05 0.11 -0.07 0.03 -0.01 0.12 0.03 0.03 0.09 0.07 0.06 0.08 0.07 -0.00 0.07 -0.01 -0.08 0.08 -0.07 -0.07 0.11 -0.05 -0.01 0.14 0.04 0.11 0.06 0.11 0.01 0.04 -0.02 -0.14 0.07 -0.14 -0.12 0.12 -0.10 -0.22 0.17 0.05 -0.05 0.07 -0.09 -0.08 -0.10 0.07 -0.11 -0.09 0.05 -0.00 0.08 -0.12 -0.03 0.08 -0.11 -0.14 -0.11 0.04 -0.17 -0.10 0.02 -0.11 -0.10 0.05 -0.08 -0.09 0.04 -0.07 -0.09 0.08 -0.04 0.08 -0.12 -0.02 0.06 -0.09 0.02 0.08 -0.11 -0.15 -0.10 0.05 -0.10 -0.09 0.05 -0.10 -0.11 0.06 -0.09 -0.04 -0.01 -0.19 -0.04 -0.04 -0.05 -0.07 0.10 0.04 0.08 -0.13 0.05 0.04 -0.11 0.02 -0.01 0.20 -0.06 -0.07 0.21 0.03 -0.15 0.09 -0.03 -0.14 0.12 0.27 0.05 -0.05 0.10 0.11 -0.16 0.03 0.06 -0.05 0.03 0.10 -0.08 -0.01 0.15 -0.06 -0.05 0.14 -0.02 -0.05 0.10 0.01 -0.00 0.05 -0.00 0.06 0.03 -0.06 -0.01 0.19 -0.08 -0.08 0.17 -0.01 -0.08 0.09 0.04 0.00 0.01 0.02 -0.01 0.21 -0.11 0.03 -0.09 -0.03 0.15 -0.20 0.01 0.14 -0.20 -0.00 -0.02 0.11 0.06 -0.01 0.08 0.04 -0.19 -0.06 -0.21 -0.18 -0.06 -0.20 0.08 -0.16 0.00 0.08 -0.14 -0.00 0.11 -0.16 0.02 -0.01 0.07 0.04 -0.02 0.09 0.05 -0.01 0.10 0.06 -0.12 -0.03 -0.18 -0.11 -0.03 -0.17 -0.14 -0.02 -0.19 -0.02 -0.06 -0.05 -0.04 -0.11 -0.10 -0.01 0.00 0.01 0.03 0.04 -0.10 -0.05 -0.09 0.12 0.01 0.04 0.15 -0.12 0.02 0.14 -0.01 0.15 -0.04 0.07 0.26 -0.05 0.02 -0.00 -0.00 -0.03 -0.01 -0.01 0.11 -0.08 0.02 0.13 -0.06 0.02 0.10 -0.06 0.01 0.02 -0.08 -0.03 -0.03 -0.10 -0.05 0.03 -0.09 -0.02 0.15 -0.08 0.04 0.13 -0.06 0.03 -0.02 -0.08 -0.05 -0.11 -0.11 -0.09 0.00 -0.10 -0.04 -0.03 0.01 -0.02 0.05 -0.07 0.21 -0.07 0.05 -0.00 -0.07 0.05 0.01 -0.08 0.13 -0.08 -0.08 0.12 -0.07 -0.12 0.03 -0.05 -0.11 0.02 -0.05 -0.05 0.06 -0.03 -0.05 0.05 -0.02 -0.05 0.05 -0.02 -0.09 0.13 -0.10 -0.09 0.11 -0.09 -0.07 0.12 -0.09 -0.10 0.03 -0.05 -0.11 0.05 -0.04 -0.10 0.04 -0.05 -0.10 0.08 -0.06 -0.10 0.06 -0.07 -0.13 -0.05 0.04 -0.02 -0.04 0.02 -0.04 0.08 0.04 0.01 0.01 -0.04 -0.03 -0.01 -0.18 0.08 -0.02 -0.08 0.05 -0.04 -0.01 0.20 0.04 -0.07 -0.07 0.08 -0.18 0.08 0.02 0.16 0.09 -0.05 0.21 0.08 -0.14 0.14 0.02 -0.15 -0.01 -0.02 -0.08 -0.07 0.03 0.01 0.02 0.11 0.08 0.22 0.10 -0.20 0.19 -0.01 -0.22 -0.08 -0.07 -0.09 -0.19 0.02 0.07 -0.02 0.17 -0.10 0.14 -0.04 -0.12 -0.09 -0.07 0.16 -0.03 -0.02 0.15 -0.02 -0.10 0.05 0.07 -0.08 0.00 0.05 -0.09 0.12 0.00 -0.10 0.09 -0.02 -0.01 0.12 0.03 -0.04 0.11 0.02 -0.06 0.14 -0.02 -0.08 0.01 0.05 -0.11 0.04 0.06 -0.10 0.04 0.08 -0.09 0.10 -0.01 -0.09 0.14 0.01 -0.08 0.13 -0.00 -0.05 0.12 0.03 0.04 0.13 0.07 -0.12 -0.00 -0.04 0.03 0.03 0.06 -0.10 0.17 0.07 0.03 0.03 -0.09 0.17 0.06 0.19 0.09 -0.03 -0.12 0.05 -0.05 0.03 0.02 -0.07 0.08 0.12 0.02 0.02 -0.02 -0.19 -0.08 -0.01 -0.12 -0.12 0.00 -0.06 -0.06 0.02 -0.06 0.04 0.02 -0.13 0.08 -0.01 -0.19 0.02 -0.03 -0.24 -0.13 0.01 -0.01 -0.08 0.03 -0.00 0.09 0.04 -0.13 0.15 -0.01 -0.24 0.04 -0.05 -0.33 -0.05 -0.03 0.02 0.09 -0.07 0.03 -0.20 -0.04 0.05 -0.17 -0.05 -0.19 -0.13 -0.05 -0.15 -0.09 0.02 -0.11 -0.03 0.03 -0.10 -0.01 -0.03 0.03 -0.16 -0.07 -0.00 -0.19 -0.06 0.03 -0.21 -0.05 -0.15 -0.10 -0.06 -0.18 -0.12 -0.05 -0.20 -0.12 0.04 -0.09 -0.02 0.04 -0.12 -0.03 0.02 -0.11 -0.02 -0.02 -0.07 -0.10 0.03 0.01 -0.02 -0.11 0.02 -0.01 -0.11 -0.14 -0.16 0.08 -0.14 -0.04 0.12 0.20 -0.11 0.17 0.08 0.20 -0.05 0.02 0.09 -0.02 0.11 -0.00 0.02 -0.00 0.07 0.05 0.03 -0.02 -0.03 0.07 0.09 -0.04 -0.00 0.13 -0.00 -0.08 0.08 0.01 -0.08 -0.02 -0.01 -0.00 -0.08 -0.02 0.07 -0.02 -0.06 0.12 0.12 -0.01 -0.15 0.12 0.02 -0.14 -0.06 -0.01 -0.00 -0.16 -0.03 0.14 -0.06 0.00 0.03 0.05 0.13 0.03 -0.01 -0.19 0.01 -0.02 -0.23 0.01 -0.04 0.00 -0.05 0.02 0.06 -0.01 0.04 -0.07 0.03 -0.01 -0.10 0.04 -0.02 -0.26 0.05 -0.07 -0.27 0.05 -0.08 -0.22 0.04 -0.04 0.05 -0.03 0.06 0.04 -0.03 0.04 0.01 -0.05 0.04 -0.11 0.04 -0.03 -0.11 0.06 -0.02 -0.08 0.04 -0.02 -0.07 -0.04 0.02 -0.03 -0.06 0.01 0.06 0.01 0.01 -0.07 -0.13 -0.17 -0.06 0.12 0.04 0.03 0.02 0.03 -0.05 -0.03 0.01 0.02 0.01 -0.04 0.00 -0.07 0.01 -0.04 -0.03 0.06 -0.02 -0.08 0.10 0.17 0.04 -0.01 0.19 0.09 -0.03 0.12 0.17 -0.01 -0.04 0.15 -0.00 -0.10 0.07 -0.01 0.02 0.01 0.01 0.24 0.01 -0.00 0.17 0.25 -0.01 -0.11 0.19 -0.01 -0.24 0.05 -0.02 -0.01 -0.06 0.02 0.22 0.06 -0.06 -0.03 -0.01 0.02 0.11 -0.12 -0.05 0.14 -0.16 -0.08 0.04 0.03 0.01 0.03 0.02 0.01 0.07 0.08 0.07 0.12 0.12 0.11 0.22 -0.21 -0.10 0.27 -0.25 -0.13 0.20 -0.18 -0.08 0.04 0.05 0.00 0.06 0.07 0.02 0.04 0.06 0.01 0.19 0.16 0.16 0.22 0.20 0.18 0.15 0.13 0.12 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.10 -0.01 0.01 -0.11 -0.07 -0.14 -0.12 0.14 0.03 0.00 0.04 -0.01 -0.03 0.00 0.06 0.01 -0.01 -0.03 -0.04 -0.06 0.03 0.02 0.03 -0.05 -0.02 0.01 -0.02 -0.10 -0.02 0.00 -0.10 -0.05 0.01 -0.07 -0.09 0.00 0.02 -0.08 0.00 0.06 -0.04 0.01 -0.02 -0.01 -0.01 -0.13 -0.00 -0.00 -0.10 -0.13 0.00 0.06 -0.10 0.01 0.14 -0.02 0.02 0.00 0.03 -0.01 -0.10 0.01 0.04 -0.02 -0.01 -0.00 -0.07 0.04 -0.01 -0.11 0.05 -0.01 -0.01 0.16 0.09 -0.02 0.19 0.12 0.06 -0.00 0.02 0.11 -0.01 0.03 -0.17 0.08 -0.00 -0.20 0.10 -0.01 -0.13 0.07 -0.01 -0.04 0.36 0.22 -0.04 0.46 0.29 -0.03 0.33 0.20 0.15 0.00 0.05 0.17 -0.00 0.07 0.11 0.00 0.04 -0.00 0.02 -0.01 -0.01 0.00 -0.02 0.03 -0.05 -0.03 -0.01 -0.05 -0.05 0.04 -0.10 -0.04 0.02 0.01 -0.01 0.02 -0.03 0.03 -0.01 -0.01 0.02 -0.01 0.02 -0.03 0.01 -0.01 -0.03 0.01 -0.03 -0.02 -0.04 -0.03 -0.00 -0.04 -0.03 -0.00 -0.02 -0.04 -0.00 0.01 -0.03 0.01 0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.05 -0.02 -0.00 -0.03 -0.04 -0.00 0.02 -0.03 0.02 0.05 -0.02 0.03 -0.00 -0.02 0.01 -0.03 -0.08 0.00 -0.06 -0.01 0.03 -0.03 0.03 -0.01 -0.08 0.06 -0.00 0.08 0.01 0.00 0.07 -0.03 -0.01 -0.08 -0.02 -0.04 -0.10 -0.03 -0.05 -0.12 0.08 0.01 -0.13 0.09 0.01 -0.08 0.06 -0.01 0.10 -0.02 -0.04 0.15 -0.01 -0.02 0.10 0.01 -0.01 -0.21 -0.07 -0.11 -0.28 -0.09 -0.15 -0.19 -0.07 -0.10 0.02 0.00 0.01 0.02 0.02 0.02 0.25 0.01 0.04 0.01 -0.01 -0.01 0.01 0.04 0.03 0.01 0.02 -0.03 0.04 -0.03 0.03 0.01 0.01 0.00 0.03 0.01 0.02 0.01 0.05 -0.08 -0.02 0.01 0.01 -0.20 -0.04 -0.01 -0.20 -0.08 0.01 -0.17 -0.15 -0.02 0.02 -0.13 0.01 0.14 -0.05 0.04 -0.02 -0.00 0.00 -0.28 -0.01 -0.03 -0.24 -0.23 -0.03 0.09 -0.16 0.01 0.32 -0.02 0.09 0.02 0.07 -0.00 -0.06 -0.09 0.03 0.06 0.04 0.03 -0.00 -0.01 -0.00 -0.03 0.02 0.01 -0.02 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.06 0.02 0.03 0.04 -0.03 -0.00 0.10 -0.08 -0.02 0.07 -0.06 -0.01 -0.01 0.02 0.02 -0.04 0.06 0.04 -0.03 0.05 0.03 -0.03 -0.01 -0.02 -0.13 -0.06 -0.08 -0.11 -0.05 -0.06 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.07 -0.01 -0.01 -0.02 -0.00 -0.02 0.02 -0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.02 0.01 0.01 0.01 -0.19 -0.10 -0.19 -0.15 -0.04 -0.19 -0.20 -0.02 -0.19 -0.01 0.01 -0.00 0.16 -0.00 0.13 -0.02 -0.07 -0.01 -0.26 -0.15 -0.27 -0.29 0.00 -0.26 0.03 0.07 0.06 0.39 0.04 0.32 0.03 -0.10 0.03 0.15 -0.07 0.01 -0.00 -0.06 0.04 -0.02 0.01 0.00 -0.04 0.02 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.02 0.03 0.04 0.01 -0.02 -0.00 0.07 -0.04 -0.01 0.05 -0.02 -0.01 0.00 0.01 -0.03 0.03 -0.02 -0.02 -0.01 -0.03 0.01 -0.05 -0.02 0.12 0.06 -0.07 -0.04 0.04 0.08 -0.12 -0.02 0.01 0.02 -0.04 0.03 0.03 0.07 0.00 0.01 -0.01 0.01 0.01 0.11 -0.21 -0.06 0.00 0.02 -0.03 -0.01 -0.02 0.02 0.08 0.30 -0.36 -0.18 -0.10 0.39 -0.03 -0.05 0.07 -0.02 0.05 -0.09 -0.01 0.09 -0.12 0.01 0.08 -0.11 -0.04 0.19 -0.07 -0.05 0.20 0.00 -0.01 0.18 0.05 -0.01 0.10 -0.02 -0.03 0.07 -0.14 -0.04 0.27 -0.11 -0.05 0.23 0.02 0.02 0.18 0.12 -0.01 0.02 0.02 0.03 -0.16 0.03 0.01 0.08 -0.04 0.01 0.00 0.00 0.05 -0.02 -0.01 0.02 0.00 -0.01 0.03 -0.02 -0.00 0.01 0.03 -0.00 0.03 0.02 0.00 0.01 0.01 -0.01 -0.07 0.03 0.00 -0.06 0.02 0.02 0.01 -0.04 0.05 -0.04 -0.00 -0.01 0.01 0.03 -0.04 -0.02 -0.02 0.03 -0.04 -0.03 -0.01 -0.03 0.02 -0.03 0.01 0.00 0.00 0.02 0.00 0.00 -0.11 -0.00 -0.02 -0.01 -0.02 -0.03 0.02 -0.02 -0.01 -0.01 -0.04 0.06 0.03 0.05 -0.03 0.02 0.05 -0.07 -0.05 -0.03 0.10 0.05 0.09 -0.13 0.04 -0.09 0.15 -0.02 -0.10 0.18 -0.04 -0.11 0.18 0.03 -0.28 0.12 0.07 -0.29 -0.00 0.03 -0.23 -0.07 0.00 -0.10 0.03 -0.01 -0.06 0.22 0.02 -0.41 0.18 0.08 -0.35 -0.04 0.01 -0.24 -0.18 0.01 0.01 -0.03 -0.06 0.18 -0.03 0.02 0.09 -0.04 0.00 0.01 0.00 0.05 -0.01 -0.00 -0.02 0.01 0.01 -0.01 0.00 -0.03 -0.00 0.02 -0.01 0.03 0.01 -0.01 0.02 0.02 -0.01 -0.07 0.02 -0.00 -0.07 0.01 0.03 -0.01 0.03 -0.06 0.03 0.02 0.03 -0.03 -0.02 0.09 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.02 -0.02 -0.01 0.02 -0.01 0.09 0.00 0.01 -0.01 -0.02 -0.04 0.00 0.01 -0.00 -0.02 -0.07 0.09 0.05 0.08 -0.04 0.01 -0.01 -0.00 -0.02 -0.01 0.02 -0.10 -0.16 0.21 -0.04 0.12 -0.21 0.00 -0.14 0.15 -0.01 -0.11 0.14 0.05 -0.26 0.09 0.07 -0.28 -0.01 0.02 -0.25 -0.05 0.01 -0.14 0.03 0.03 -0.12 0.18 0.04 -0.38 0.14 0.07 -0.32 -0.03 -0.00 -0.26 -0.15 0.01 -0.05 -0.02 -0.05 0.20 -0.03 -0.07 -0.10 0.03 0.01 0.07 0.02 0.02 0.09 0.01 0.00 0.01 0.01 -0.02 0.02 0.02 -0.00 -0.00 0.01 -0.06 -0.02 -0.02 0.07 0.14 -0.06 -0.03 -0.01 -0.06 -0.04 -0.03 0.09 -0.01 -0.01 -0.00 0.01 -0.05 -0.03 0.01 -0.02 -0.03 -0.02 -0.00 -0.02 0.04 0.01 0.01 0.05 0.01 0.02 0.02 0.05 0.01 0.04 0.08 0.05 0.03 0.00 -0.00 -0.08 -0.09 -0.13 0.01 -0.02 -0.01 -0.10 -0.21 0.29 0.26 0.34 -0.13 -0.01 -0.01 0.00 0.03 0.02 -0.02 0.02 0.04 -0.06 0.01 -0.01 0.02 0.01 0.11 -0.12 0.02 0.08 -0.11 -0.03 0.21 -0.06 -0.05 0.23 0.02 -0.04 0.20 0.04 -0.02 0.11 -0.03 -0.01 0.09 -0.14 -0.00 0.32 -0.10 -0.05 0.26 0.04 -0.03 0.20 0.11 -0.03 0.02 0.01 -0.05 -0.22 0.04 -0.01 -0.02 -0.03 -0.19 0.12 0.03 -0.27 0.16 0.04 0.01 -0.11 -0.08 0.01 -0.09 -0.07 0.16 0.07 0.09 0.19 0.07 0.09 0.05 -0.03 -0.02 0.35 -0.22 -0.05 0.18 -0.11 -0.02 -0.02 0.07 0.05 -0.02 0.18 0.12 -0.00 0.06 0.04 -0.07 -0.03 -0.04 -0.28 -0.11 -0.15 -0.13 -0.04 -0.06 0.00 0.02 0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.03 0.02 0.00 0.03 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.09 0.07 0.12 0.04 0.02 0.10 0.10 0.01 0.12 0.01 -0.01 0.01 -0.09 0.01 -0.07 0.02 0.06 0.02 0.13 0.11 0.16 0.14 -0.01 0.16 -0.00 -0.04 -0.02 -0.22 -0.01 -0.19 0.01 0.09 0.00 0.12 -0.11 -0.06 0.05 -0.05 -0.04 0.07 -0.04 -0.01 0.15 -0.09 -0.03 0.01 -0.03 -0.02 0.03 -0.08 -0.05 0.03 0.02 -0.00 0.09 0.02 0.02 0.02 -0.01 -0.00 -0.12 0.08 0.02 -0.08 0.05 0.01 0.01 -0.01 -0.01 -0.01 0.07 0.04 -0.01 0.05 0.04 0.02 -0.01 0.01 -0.07 -0.03 -0.02 -0.05 -0.01 -0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 -0.04 -0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.02 0.00 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.19 0.22 0.10 -0.17 0.04 0.18 -0.17 -0.01 0.14 -0.02 0.01 0.02 0.04 0.19 -0.03 -0.07 0.27 -0.01 -0.30 0.34 0.15 -0.21 -0.10 0.16 0.05 -0.11 -0.04 0.17 0.21 -0.10 -0.06 0.37 -0.06 -0.00 -0.02 -0.02 -0.05 0.00 0.02 0.12 -0.06 -0.00 0.28 -0.17 -0.03 0.03 -0.03 -0.01 -0.01 0.02 0.02 0.19 0.05 0.10 0.33 0.13 0.19 0.08 -0.05 -0.01 -0.20 0.13 0.02 -0.16 0.11 0.03 -0.01 0.04 0.03 -0.00 0.00 0.01 0.02 -0.03 -0.01 0.05 0.03 0.03 -0.29 -0.11 -0.17 -0.18 -0.08 -0.11 0.08 -0.01 0.02 0.05 -0.01 0.00 -0.02 -0.00 -0.01 0.00 -0.02 -0.02 0.01 0.02 0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.02 0.14 -0.06 -0.06 0.10 0.01 -0.12 0.12 0.08 -0.06 0.01 0.07 -0.01 -0.07 -0.03 -0.01 0.04 -0.09 -0.00 0.21 -0.12 -0.07 0.17 0.16 -0.07 -0.02 0.14 0.03 -0.19 -0.06 0.01 0.04 -0.17 0.03 -0.18 0.09 0.06 0.02 -0.03 -0.03 0.02 0.03 0.02 -0.12 0.10 0.02 -0.04 0.33 0.22 -0.04 0.42 0.29 -0.03 0.05 0.00 0.19 0.08 0.09 -0.09 0.07 0.02 0.05 -0.02 -0.01 0.11 -0.05 0.00 0.01 0.04 0.02 0.05 -0.37 -0.25 0.02 -0.16 -0.11 0.15 0.05 0.08 -0.07 -0.03 -0.01 -0.16 -0.02 -0.06 -0.01 0.11 0.05 -0.01 0.07 0.01 -0.01 0.02 0.02 -0.02 -0.02 -0.03 0.03 -0.03 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.05 0.04 0.06 -0.06 -0.01 0.07 -0.04 -0.04 0.07 -0.00 -0.04 0.02 0.00 0.02 -0.01 -0.02 0.05 0.01 -0.07 0.10 0.09 -0.03 -0.08 0.09 0.03 -0.08 0.00 0.03 0.02 -0.04 -0.01 0.09 -0.00 -0.05 -0.19 0.00 0.01 -0.00 -0.01 -0.19 0.12 0.02 0.12 -0.06 -0.02 0.01 -0.18 -0.12 -0.03 0.26 0.18 0.19 0.08 0.11 -0.14 -0.05 -0.08 0.23 -0.15 -0.03 0.07 -0.05 -0.01 -0.19 0.12 0.02 -0.04 0.35 0.22 0.00 -0.01 -0.02 0.03 -0.32 -0.21 -0.26 -0.10 -0.14 -0.05 -0.02 -0.03 0.22 0.09 0.12 0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.00 0.02 0.02 0.00 -0.02 -0.02 -0.06 -0.00 -0.01 -0.03 -0.01 0.02 -0.06 -0.03 -0.01 -0.00 -0.02 0.00 0.04 0.00 0.02 -0.03 0.01 -0.01 -0.08 0.02 -0.00 -0.09 -0.05 -0.02 0.02 -0.03 0.01 0.12 0.02 0.05 -0.04 0.02 -0.03 -0.11 -0.01 0.03 0.00 0.00 0.00 -0.24 0.22 0.09 0.12 -0.05 0.01 -0.06 0.28 0.18 0.00 -0.09 -0.06 0.03 0.14 0.10 -0.05 0.03 -0.00 0.32 -0.19 -0.02 0.10 -0.04 -0.01 -0.26 0.21 0.08 0.04 -0.31 -0.20 0.00 -0.08 -0.06 -0.06 0.30 0.19 -0.12 -0.01 -0.04 -0.06 0.00 0.02 0.05 0.11 0.09 -0.09 0.19 0.11 -0.07 0.17 0.10 0.02 0.01 0.01 -0.03 -0.02 -0.04 0.04 -0.07 -0.03 0.02 -0.01 -0.01 -0.04 -0.01 0.01 0.00 -0.02 -0.00 0.03 0.01 -0.03 0.01 -0.02 -0.01 0.00 0.01 0.03 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.01 -0.01 -0.00 0.00 0.29 -0.08 0.04 -0.03 0.06 0.04 0.11 0.11 0.12 0.04 -0.01 0.01 0.34 0.11 0.17 -0.07 -0.03 -0.05 -0.22 0.18 0.06 -0.06 0.08 0.02 0.27 -0.10 0.02 0.04 -0.12 -0.05 0.03 -0.06 0.01 0.08 0.10 0.10 -0.34 -0.14 -0.19 -0.10 -0.04 -0.07 0.34 0.12 0.17 0.22 0.04 0.09 0.20 0.04 0.09 -0.07 0.00 -0.01 -0.03 -0.04 -0.05 -0.00 0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.04 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.03 -0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -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 0.18 0.04 0.11 0.02 0.00 0.00 -0.17 -0.03 -0.11 0.16 0.03 0.10 -0.00 0.00 0.00 -0.17 -0.03 -0.10 0.39 0.07 0.23 -0.41 -0.06 -0.24 0.36 0.07 0.23 -0.00 -0.00 -0.00 -0.38 -0.07 -0.24 0.01 0.00 -0.00 0.00 0.01 -0.02 -0.09 -0.19 0.22 -0.18 -0.28 0.05 -0.02 -0.08 0.17 0.08 -0.06 0.16 -0.03 -0.12 0.21 -0.10 0.00 0.22 -0.10 -0.13 -0.14 0.01 0.04 -0.07 0.03 0.03 0.11 0.11 -0.02 0.04 0.03 0.00 -0.03 -0.05 -0.00 0.02 -0.08 0.10 0.07 -0.01 0.03 -0.04 0.04 -0.08 0.01 -0.11 -0.27 0.32 -0.18 -0.30 0.25 -0.02 -0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.02 -0.06 0.05 0.07 -0.01 -0.00 0.04 -0.03 0.03 -0.00 -0.06 0.03 0.02 -0.02 -0.02 0.03 -0.04 -0.04 -0.00 -0.00 -0.01 -0.00 0.02 0.02 -0.01 0.03 -0.03 -0.02 -0.02 0.01 0.00 -0.00 0.02 0.01 0.02 -0.10 0.00 -0.02 0.04 -0.01 0.05 -0.06 -0.04 -0.05 0.01 0.00 -0.01 0.05 0.03 0.03 -0.00 0.24 -0.05 0.00 0.00 -0.01 0.13 0.17 0.01 0.15 0.20 0.08 0.05 -0.18 0.00 0.07 -0.13 0.03 -0.19 -0.05 0.11 -0.17 0.04 0.15 0.09 0.14 0.16 0.04 0.05 0.10 0.08 0.07 0.06 0.06 0.06 0.08 0.02 0.07 0.06 0.03 -0.12 -0.05 -0.02 0.16 0.11 0.02 0.09 0.04 -0.13 -0.03 -0.01 0.07 0.15 0.23 0.14 0.37 0.44 -0.02 -0.00 -0.00 -0.03 -0.04 -0.07 0.02 -0.05 -0.01 -0.01 -0.01 0.00 -0.03 -0.05 0.01 0.01 0.02 -0.01 0.02 -0.00 -0.05 0.01 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.01 0.02 -0.05 -0.01 -0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 -0.03 -0.01 -0.02 0.02 0.01 0.02 0.04 0.02 0.05 0.04 -0.01 0.05 0.06 -0.01 0.03 -0.05 -0.01 -0.05 0.05 0.03 0.03 -0.06 -0.21 0.05 -0.01 0.00 0.00 -0.12 0.14 0.01 -0.06 0.12 0.03 0.14 -0.05 0.21 0.15 -0.04 0.20 0.04 -0.19 -0.16 0.07 -0.22 -0.14 0.13 -0.03 0.03 0.09 -0.04 0.02 -0.15 0.12 0.03 0.17 -0.08 0.06 0.11 -0.06 0.05 0.12 0.03 0.13 0.17 -0.18 -0.04 0.12 -0.12 -0.01 0.01 -0.20 -0.11 0.28 -0.14 0.02 0.44 -0.15 0.08 -0.07 -0.00 -0.01 -0.01 -0.01 -0.01 -0.05 0.08 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.01 -0.02 0.00 0.03 0.00 0.02 -0.02 -0.02 0.03 -0.06 0.01 0.00 -0.01 -0.02 -0.00 -0.03 0.01 0.01 -0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.00 0.00 0.04 0.00 0.00 0.04 0.03 -0.00 0.03 0.03 0.03 -0.04 0.00 -0.01 0.04 -0.01 0.03 -0.11 -0.10 0.04 -0.01 -0.01 -0.00 -0.00 -0.04 0.27 -0.03 -0.08 0.23 0.07 -0.01 -0.05 0.01 -0.01 -0.06 -0.02 0.12 -0.13 0.02 0.06 -0.16 0.01 -0.01 0.12 0.04 0.03 0.11 0.06 0.05 0.21 -0.02 0.02 0.02 0.01 0.01 0.05 0.08 -0.05 -0.02 0.08 0.01 -0.02 0.01 0.03 0.02 -0.10 0.08 -0.05 0.06 0.01 0.00 0.00 -0.21 -0.20 -0.01 0.00 -0.00 -0.03 -0.03 -0.05 0.01 -0.01 -0.01 0.01 0.03 -0.06 0.01 0.02 -0.01 -0.00 -0.03 0.02 -0.01 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.20 0.04 0.12 -0.00 0.00 -0.01 -0.08 -0.01 -0.06 0.13 0.01 0.08 -0.08 -0.03 -0.06 -0.19 -0.05 -0.13 -0.18 -0.03 -0.11 -0.29 -0.04 -0.18 0.20 0.03 0.14 -0.27 -0.07 -0.18 0.01 0.28 -0.02 -0.01 0.00 -0.00 0.01 0.05 -0.06 0.02 0.05 -0.05 0.02 0.05 -0.06 -0.03 0.05 -0.06 0.02 -0.13 0.13 -0.00 -0.13 0.13 0.01 0.03 -0.01 0.01 -0.00 -0.02 -0.01 0.01 -0.04 -0.05 -0.01 -0.03 -0.01 -0.02 0.01 0.03 0.03 0.00 0.02 -0.07 0.07 -0.01 -0.08 0.03 0.02 -0.12 0.04 -0.01 0.04 0.01 -0.11 0.20 0.11 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.03 -0.03 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.24 0.05 0.16 -0.01 -0.00 0.00 -0.11 -0.02 -0.07 0.16 0.02 0.10 -0.10 -0.02 -0.07 -0.25 -0.05 -0.14 -0.23 -0.06 -0.12 -0.36 -0.07 -0.23 0.25 0.04 0.16 -0.35 -0.06 -0.23 -0.04 0.15 -0.01 0.00 0.00 -0.00 0.00 -0.05 0.14 0.01 -0.02 0.19 0.05 0.13 -0.15 -0.05 0.11 -0.17 -0.00 -0.15 0.08 0.01 -0.18 0.08 0.03 -0.01 0.17 -0.01 -0.04 0.14 -0.01 -0.01 0.13 -0.09 0.04 -0.05 -0.01 -0.01 -0.01 0.06 0.03 -0.04 0.01 -0.15 0.04 0.02 -0.12 0.07 0.03 -0.12 0.05 -0.06 0.02 -0.04 -0.33 0.05 -0.11 0.01 0.00 -0.00 -0.02 -0.02 -0.04 -0.02 0.04 0.01 0.01 0.03 -0.04 0.01 0.02 -0.02 0.01 0.03 -0.04 0.01 0.01 -0.03 -0.01 -0.02 0.02 0.02 -0.02 0.03 -0.00 0.01 0.01 -0.19 -0.04 -0.11 -0.02 -0.01 0.01 0.08 0.01 0.06 -0.12 -0.00 -0.08 0.07 0.03 0.05 0.18 0.06 0.13 0.17 0.03 0.11 0.30 0.04 0.19 -0.17 -0.01 -0.12 0.27 0.07 0.17 0.17 -0.03 -0.03 -0.01 -0.01 0.01 0.01 0.04 0.07 -0.13 -0.09 -0.14 0.32 0.17 -0.19 0.08 0.14 -0.22 -0.03 -0.05 0.01 -0.13 0.08 0.04 -0.00 -0.05 -0.31 0.11 0.17 -0.23 0.03 0.21 0.03 -0.01 0.06 -0.02 0.14 -0.05 0.10 0.37 0.00 0.00 -0.01 0.19 0.00 0.06 0.12 -0.10 -0.04 -0.06 -0.12 0.14 0.07 0.00 -0.15 0.11 -0.08 -0.06 0.00 -0.02 0.00 -0.00 0.03 0.01 -0.02 0.00 -0.02 -0.03 0.03 -0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.04 -0.02 0.03 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.06 -0.01 -0.03 -0.01 -0.01 0.00 0.03 -0.01 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.02 0.05 0.02 0.04 0.06 -0.00 0.04 0.10 0.00 0.06 -0.04 -0.01 -0.04 0.09 0.03 0.06 0.19 0.10 -0.08 0.00 0.01 0.01 0.06 0.04 0.11 -0.03 -0.11 -0.10 -0.06 -0.06 0.03 -0.00 -0.10 0.00 -0.07 0.16 -0.03 0.11 -0.17 -0.13 -0.06 0.03 -0.26 0.09 0.23 -0.20 0.20 0.17 0.06 -0.00 0.04 0.04 -0.03 0.05 0.01 -0.06 -0.09 -0.06 0.10 -0.35 0.09 -0.10 -0.19 0.36 -0.20 0.13 0.21 -0.02 0.15 0.10 0.07 0.05 0.05 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.03 0.02 -0.01 -0.03 0.03 0.02 0.02 -0.04 0.01 0.03 -0.04 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.04 -0.01 -0.04 -0.00 0.01 -0.02 0.02 0.02 0.01 -0.04 0.00 -0.02 0.03 0.00 0.01 0.06 -0.00 0.01 0.05 0.03 0.00 0.08 0.03 0.06 -0.05 -0.00 -0.02 0.09 -0.00 0.05 -0.02 0.25 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 -0.05 0.02 0.00 -0.00 0.07 0.04 -0.05 0.38 0.04 -0.00 -0.02 0.06 0.00 0.02 0.01 -0.01 -0.02 -0.00 0.05 -0.05 -0.07 0.04 -0.03 -0.09 -0.04 0.52 0.18 -0.19 0.23 0.30 -0.40 -0.02 0.15 -0.24 -0.01 -0.04 0.02 -0.05 -0.02 0.08 -0.04 0.07 0.07 -0.07 0.01 -0.02 -0.07 -0.00 -0.03 -0.07 -0.02 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.05 0.07 -0.01 -0.03 0.05 0.01 -0.00 -0.00 0.03 0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.01 0.02 -0.00 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.02 -0.07 0.00 -0.04 0.02 -0.00 0.02 -0.06 -0.02 -0.03 -0.17 -0.03 0.05 -0.01 -0.00 0.00 -0.08 -0.10 -0.16 -0.03 -0.03 -0.04 0.25 0.02 0.01 0.08 -0.00 -0.00 -0.10 0.17 0.06 -0.04 0.04 0.03 -0.06 -0.11 0.11 -0.17 -0.27 0.09 -0.19 -0.27 -0.13 -0.01 -0.07 0.13 0.12 -0.16 0.28 0.34 -0.10 0.17 -0.04 -0.07 0.14 -0.15 -0.02 0.29 -0.20 0.18 0.22 0.01 0.02 -0.04 -0.02 0.03 -0.04 -0.05 0.01 -0.02 0.02 0.03 0.02 0.02 -0.03 -0.02 0.01 0.03 -0.01 0.02 0.04 -0.02 0.01 0.01 -0.03 0.02 0.01 -0.04 -0.01 0.01 -0.02 -0.00 0.02 -0.04 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 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -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 -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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.25 0.18 -0.07 -0.02 0.12 -0.16 0.21 0.19 0.09 0.27 -0.20 0.06 0.01 -0.13 0.18 -0.22 -0.21 -0.12 -0.11 0.26 -0.19 0.04 0.25 0.18 0.12 -0.26 -0.16 -0.03 0.24 0.22 -0.05 -0.26 -0.01 0.05 0.00 -0.00 0.00 -0.00 0.21 -0.13 -0.03 -0.17 0.10 0.02 -0.04 0.27 0.20 0.03 -0.25 -0.16 -0.18 -0.08 -0.11 0.15 0.05 0.07 0.10 -0.07 -0.01 0.06 -0.05 -0.01 -0.22 0.13 0.02 -0.01 0.14 0.09 -0.01 0.08 0.05 0.02 -0.27 -0.18 -0.05 -0.03 -0.04 -0.09 -0.04 -0.07 0.24 0.08 0.11 -0.02 0.01 0.02 -0.02 0.04 0.04 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 0.02 0.00 0.02 0.01 0.00 0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 0.03 0.00 0.02 -0.01 -0.00 -0.01 -0.04 -0.01 -0.02 -0.05 -0.01 -0.03 -0.11 -0.01 -0.07 -0.03 -0.01 -0.01 -0.10 -0.01 -0.07 0.34 -0.35 -0.08 0.00 -0.00 -0.00 0.13 -0.09 -0.00 -0.11 0.08 0.03 0.00 -0.13 -0.08 -0.02 0.05 0.02 -0.02 0.01 -0.01 0.00 0.03 0.02 0.12 -0.06 -0.02 0.00 0.04 -0.00 -0.06 0.08 0.02 -0.02 0.05 0.02 0.00 -0.11 -0.10 -0.04 0.17 0.09 -0.04 -0.01 0.02 -0.02 0.00 0.07 -0.04 0.02 0.05 0.04 -0.08 -0.03 0.06 -0.13 -0.06 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 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.03 0.14 -0.04 0.19 0.00 0.08 0.06 -0.11 0.06 0.05 -0.14 0.05 -0.19 0.01 -0.09 0.01 0.12 -0.02 -0.10 0.07 0.04 -0.10 -0.04 -0.07 0.23 -0.06 0.04 -0.19 0.01 -0.11 0.22 -0.00 0.25 -0.61 -0.03 -0.00 0.01 0.00 0.04 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.05 -0.02 0.02 -0.19 -0.12 -0.01 0.01 -0.00 0.01 0.02 0.01 -0.01 0.01 0.01 0.04 -0.03 -0.00 -0.05 0.03 0.00 -0.05 0.40 0.25 0.04 -0.38 -0.27 -0.05 0.29 0.18 -0.05 -0.01 -0.02 0.03 0.02 0.03 -0.04 0.00 -0.00 0.03 -0.02 0.01 0.07 -0.00 0.04 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 -0.01 -0.00 0.09 -0.03 -0.12 0.04 -0.18 0.00 -0.05 -0.05 0.12 -0.07 -0.05 0.12 -0.03 0.18 0.01 0.08 -0.02 -0.13 0.02 0.10 -0.05 -0.05 0.10 0.05 -0.01 -0.23 0.01 -0.03 0.18 0.00 0.04 -0.22 -0.05 0.06 0.16 -0.03 0.00 -0.01 0.00 -0.21 0.13 0.01 0.05 -0.05 -0.02 -0.01 0.16 0.12 0.05 -0.22 -0.13 0.04 -0.01 0.02 0.03 -0.04 -0.02 0.08 -0.08 -0.01 -0.25 0.10 0.04 0.26 -0.22 -0.05 -0.01 0.21 0.16 0.03 -0.10 -0.03 0.02 -0.07 -0.01 -0.01 -0.03 -0.07 0.11 0.01 -0.05 -0.01 -0.06 -0.10 -0.06 0.11 0.05 -0.05 0.16 0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.03 0.10 -0.03 0.17 -0.00 0.05 0.05 -0.12 0.07 0.05 -0.11 0.02 -0.17 -0.01 -0.07 0.02 0.12 0.01 -0.10 0.05 0.06 -0.07 -0.06 0.01 0.23 -0.00 0.04 -0.16 0.00 -0.01 0.22 0.06 -0.07 0.37 -0.01 -0.00 0.01 -0.00 0.03 -0.03 -0.00 -0.15 0.09 0.02 -0.01 0.00 0.00 -0.01 0.04 0.02 0.04 0.02 0.02 0.06 0.03 0.04 0.27 -0.18 -0.04 -0.23 0.15 0.02 0.12 -0.07 -0.02 0.00 -0.06 -0.05 -0.02 0.07 0.03 -0.01 -0.04 -0.04 -0.18 -0.07 -0.08 0.18 0.07 0.12 -0.16 -0.05 -0.07 0.02 -0.02 -0.00 0.03 -0.06 -0.03 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 0.07 -0.01 -0.05 0.02 -0.11 -0.00 -0.01 -0.03 0.09 -0.06 -0.03 0.06 0.01 0.11 0.02 0.03 -0.02 -0.09 -0.01 0.06 -0.03 -0.05 0.04 0.03 -0.09 -0.16 -0.05 -0.03 0.11 -0.00 -0.06 -0.15 -0.08 0.27 -0.61 -0.03 0.00 -0.01 0.00 0.09 -0.06 -0.03 0.04 -0.05 -0.03 -0.04 0.10 0.08 -0.02 -0.07 -0.05 0.19 0.07 0.11 0.04 0.02 0.03 -0.23 0.11 0.03 0.22 -0.21 -0.02 -0.25 0.09 0.01 -0.03 0.03 -0.00 -0.04 0.06 -0.01 -0.04 -0.08 -0.09 -0.27 -0.10 -0.15 0.36 0.14 0.20 -0.35 -0.14 -0.19 0.08 0.03 0.04 0.10 0.04 0.06 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.04 0.01 0.03 -0.01 0.06 0.00 0.01 0.02 -0.05 0.03 0.02 -0.04 0.00 -0.07 -0.01 -0.02 0.01 0.05 -0.02 -0.04 0.00 0.01 -0.03 -0.03 0.02 0.09 0.01 -0.00 -0.07 -0.01 0.00 0.08 0.03 -0.06 0.32 -0.01 -0.00 -0.00 -0.00 -0.13 0.09 0.04 0.16 -0.05 0.02 0.05 -0.09 -0.08 0.05 0.07 0.07 -0.31 -0.13 -0.17 0.37 0.13 0.19 -0.10 0.14 0.02 0.10 0.06 -0.02 0.11 0.04 0.01 0.05 -0.06 0.02 0.06 -0.07 0.07 0.08 0.04 0.11 -0.35 -0.14 -0.20 0.13 0.05 0.05 0.13 0.05 0.06 -0.19 -0.03 -0.09 -0.31 -0.06 -0.16 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.01 0.03 0.01 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.03 -0.01 -0.03 -0.10 0.01 -0.06 -0.04 -0.02 -0.02 -0.09 -0.00 -0.06 -0.23 -0.03 0.08 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -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 0.05 0.01 0.03 -0.06 -0.01 -0.04 0.04 0.01 0.03 -0.11 -0.02 -0.07 0.05 0.01 0.03 -0.11 -0.02 -0.07 0.42 0.08 0.26 0.43 0.08 0.26 0.16 0.02 0.09 0.51 0.09 0.32 0.14 0.03 0.08 0.03 -0.09 0.00 0.00 -0.01 0.00 0.05 -0.01 -0.02 -0.08 0.05 0.01 -0.00 -0.03 -0.02 -0.01 0.03 0.01 -0.04 -0.01 -0.02 0.04 0.02 0.03 0.06 -0.04 -0.00 -0.04 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.03 -0.00 -0.01 -0.00 0.01 0.01 0.01 0.01 0.02 0.06 0.02 0.02 0.11 0.06 0.07 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 -0.03 -0.00 -0.02 0.04 0.01 0.02 -0.03 -0.01 -0.03 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.00 0.00 0.01 0.08 0.01 0.04 0.09 0.02 0.05 0.20 0.04 0.12 0.16 0.02 0.09 0.18 0.04 0.12 -0.23 0.85 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.03 -0.09 -0.04 0.01 -0.08 -0.07 -0.03 0.06 0.01 -0.07 -0.02 -0.05 0.07 -0.02 -0.03 -0.08 -0.08 -0.03 -0.06 -0.12 0.01 -0.05 -0.08 0.04 -0.04 -0.01 -0.04 -0.02 0.01 -0.03 -0.00 0.06 -0.00 0.03 -0.05 -0.06 0.04 -0.01 -0.07 0.06 0.03 -0.05 0.10 0.24 0.26 0.20 0.51 0.52 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 0.02 -0.06 -0.01 -0.03 0.03 0.01 0.02 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.15 -0.02 -0.09 -0.10 -0.02 -0.06 -0.15 -0.03 -0.10 0.17 -0.26 -0.03 0.00 -0.00 0.00 -0.14 0.09 0.02 0.07 -0.05 -0.02 0.00 0.07 0.04 -0.09 0.01 -0.07 -0.09 -0.04 -0.06 -0.01 0.07 0.06 -0.05 0.02 0.00 -0.02 -0.01 0.00 0.05 -0.05 -0.01 -0.10 0.04 -0.07 -0.07 0.07 -0.09 -0.02 0.03 -0.11 -0.08 0.04 0.06 -0.07 0.01 0.10 -0.00 0.00 0.11 0.41 -0.21 0.01 0.66 -0.34 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.02 0.01 0.02 -0.04 -0.01 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.03 0.00 0.02 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.10 -0.02 -0.06 -0.06 -0.01 -0.05 -0.10 -0.00 -0.06 0.10 -0.08 -0.02 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.05 0.04 0.01 0.07 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 -0.07 -0.02 -0.05 0.17 0.03 0.10 -0.08 -0.02 -0.04 0.01 -0.00 0.02 -0.10 -0.01 -0.06 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.40 0.06 0.25 0.32 0.06 0.20 0.39 0.06 0.25 0.17 -0.54 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.06 0.12 -0.05 0.06 0.04 -0.03 -0.02 0.09 -0.11 0.01 0.07 -0.01 0.06 0.03 -0.13 0.07 0.07 0.07 0.02 0.03 0.03 0.00 0.02 -0.11 -0.10 0.01 -0.04 -0.02 -0.00 0.01 0.09 0.04 -0.05 0.06 -0.08 -0.05 0.02 -0.03 -0.01 -0.02 0.09 -0.05 -0.20 -0.38 0.46 -0.23 -0.36 0.45 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.02 0.01 0.01 -0.03 -0.00 -0.02 -0.05 -0.01 -0.03 -0.04 -0.01 -0.03 -0.02 0.22 -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 -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 0.00 -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 0.07 0.01 0.04 0.00 -0.00 -0.00 -0.07 -0.01 -0.04 -0.05 -0.01 -0.03 0.00 -0.00 0.00 0.06 0.01 0.04 -0.44 -0.08 -0.26 0.46 0.09 0.27 0.37 0.06 0.23 -0.02 -0.01 -0.02 -0.39 -0.07 -0.25 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.01 0.01 -0.00 -0.02 0.02 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 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 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 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.90 0.29 -0.32 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 -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 -0.00 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 0.09 0.02 0.05 -0.06 -0.02 -0.04 0.09 0.01 0.05 -0.02 0.00 -0.01 -0.08 -0.02 -0.05 -0.01 -0.00 -0.00 -0.46 -0.08 -0.28 -0.46 -0.09 -0.27 0.08 0.03 0.05 0.50 0.09 0.32 0.02 -0.00 0.02 -0.01 0.06 -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 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 0.00 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 -0.09 -0.04 -0.01 -0.00 0.01 0.00 0.10 -0.00 0.01 -0.09 -0.02 -0.04 0.00 0.04 0.01 0.08 0.01 0.04 0.36 0.05 0.26 -0.35 -0.09 -0.25 0.47 0.09 0.31 -0.06 0.03 -0.03 -0.40 -0.07 -0.27 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 0.01 -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 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.02 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 0.10 0.16 -0.29 0.02 -0.08 -0.00 -0.15 0.11 0.29 0.02 0.05 -0.13 0.06 -0.27 0.00 -0.05 0.04 0.13 0.35 0.08 -0.23 -0.35 -0.06 0.25 0.32 -0.02 -0.03 0.01 -0.28 -0.04 -0.25 -0.12 0.06 -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 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 0.01 -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 -0.04 -0.01 -0.02 -0.00 0.00 0.00 -0.03 -0.00 -0.01 0.07 0.01 0.04 -0.08 -0.02 -0.05 0.08 0.02 0.05 0.24 0.03 0.14 0.18 0.05 0.10 -0.40 -0.08 -0.25 0.47 0.08 0.29 -0.46 -0.07 -0.30 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.05 -0.03 -0.01 -0.05 0.16 -0.02 0.01 0.00 0.01 0.02 -0.02 0.04 -0.03 -0.02 -0.00 0.11 -0.07 0.03 0.05 -0.00 0.02 0.05 -0.07 -0.01 0.01 -0.08 0.01 0.00 -0.00 0.02 -0.01 0.02 -0.01 -0.02 0.02 -0.03 0.01 0.04 -0.01 -0.04 0.05 0.01 -0.06 0.02 -0.02 -0.05 -0.05 0.21 0.68 0.63 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.07 -0.02 0.03 0.00 -0.00 0.00 0.04 0.07 -0.01 -0.03 0.00 -0.22 0.01 0.00 -0.00 -0.03 -0.04 0.05 0.05 -0.01 -0.09 -0.07 0.32 -0.10 -0.10 -0.16 0.06 0.03 0.00 0.20 0.06 0.08 0.07 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 -0.14 -0.04 0.28 0.08 -0.31 0.07 0.10 -0.12 -0.10 -0.00 0.01 0.01 -0.64 0.15 -0.13 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.02 -0.01 -0.02 -0.01 0.03 0.02 -0.00 0.02 -0.01 -0.02 0.01 0.04 -0.00 -0.01 0.01 0.02 0.01 -0.04 0.09 0.05 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.11 -0.08 -0.09 -0.16 -0.05 0.01 0.00 0.00 0.04 -0.05 0.02 -0.05 0.02 0.05 -0.09 -0.02 -0.15 -0.26 0.18 0.14 0.14 0.34 0.12 0.21 -0.07 0.02 0.03 -0.04 0.07 -0.01 0.03 -0.02 -0.05 0.06 0.07 0.06 -0.16 -0.09 0.19 0.03 -0.06 -0.02 0.13 -0.03 -0.06 -0.06 0.37 0.35 0.44 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.00 -0.02 0.01 0.01 0.00 -0.02 -0.05 -0.04 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.12 -0.04 0.04 -0.09 0.06 -0.11 -0.03 0.08 0.01 -0.04 -0.02 0.08 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.02 0.13 -0.20 0.27 0.00 0.05 -0.02 -0.13 0.20 -0.03 -0.06 0.10 0.08 -0.11 -0.06 0.04 0.07 -0.12 -0.03 0.02 0.00 0.72 -0.36 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.02 0.01 -0.03 -0.01 0.03 -0.00 -0.02 0.01 0.03 0.02 -0.07 -0.03 -0.01 -0.07 0.02 0.05 -0.05 -0.07 -0.00 0.04 -0.01 -0.03 -0.05 0.06 -0.11 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.02 -0.02 0.03 0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.17 0.08 -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 0.01 -0.07 0.01 0.02 -0.09 0.00 0.02 -0.08 -0.02 0.10 0.08 -0.17 -0.04 0.19 0.01 -0.11 0.02 0.16 0.11 -0.29 -0.10 0.04 -0.39 0.14 0.22 -0.21 -0.36 -0.05 0.21 0.03 -0.16 -0.35 0.35 0.03 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 -0.02 -0.04 0.01 -0.01 0.05 -0.07 0.21 0.08 -0.09 -0.03 0.08 0.01 -0.04 -0.03 0.09 -0.02 -0.04 0.04 0.03 0.04 0.04 0.02 0.04 -0.05 0.07 -0.12 0.19 -0.21 -0.07 0.07 -0.09 0.04 -0.08 -0.03 -0.05 0.09 0.07 -0.10 -0.06 0.03 0.08 -0.11 -0.02 0.01 -0.02 0.78 -0.23 0.08 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.02 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.03 0.00 -0.01 -0.00 0.02 0.03 -0.06 -0.04 -0.00 -0.10 0.05 0.05 -0.07 -0.07 -0.01 0.03 0.01 -0.02 -0.10 0.07 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.09 0.11 0.13 0.05 0.11 -0.17 -0.18 0.04 -0.09 0.19 0.17 -0.21 0.09 -0.14 -0.06 0.03 0.12 -0.13 0.01 0.04 -0.13 -0.11 -0.16 -0.06 -0.04 -0.12 0.28 0.15 -0.02 0.05 0.03 -0.10 0.16 -0.22 -0.12 0.15 -0.00 0.10 -0.06 -0.10 0.08 0.13 -0.01 -0.22 0.17 -0.05 -0.06 0.08 0.28 -0.22 0.11 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.02 0.09 0.00 -0.01 -0.01 0.02 0.00 -0.02 0.00 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.05 -0.08 -0.08 -0.02 -0.17 0.09 0.05 -0.12 -0.06 -0.03 0.02 0.04 -0.00 -0.18 0.06 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 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 -0.00 -0.00 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 -0.01 -0.10 0.05 0.04 -0.02 -0.05 -0.03 0.08 0.04 -0.01 -0.05 0.03 0.04 0.01 -0.06 -0.05 0.05 0.06 0.13 -0.39 -0.10 -0.02 0.49 -0.16 0.12 -0.29 -0.09 0.28 0.06 -0.47 -0.02 0.30 -0.04 -0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.02 0.02 -0.01 0.02 -0.03 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 0.01 0.00 -0.01 -0.08 0.04 -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 0.03 0.00 -0.04 -0.07 0.33 -0.01 -0.04 0.02 0.06 -0.01 -0.11 0.06 -0.00 0.05 -0.01 0.04 -0.08 -0.04 0.20 -0.37 -0.27 -0.09 -0.30 0.21 0.15 -0.47 -0.13 0.04 0.06 -0.08 0.02 -0.41 0.11 0.01 0.01 -0.00 0.00 0.00 0.00 0.04 0.07 0.06 0.02 0.06 -0.11 0.03 0.01 0.03 -0.03 -0.02 0.03 -0.03 0.06 0.04 -0.00 -0.06 0.05 -0.01 -0.00 -0.07 -0.04 -0.07 0.01 0.01 -0.04 0.23 -0.03 -0.00 -0.01 -0.01 0.01 -0.02 0.05 0.02 -0.03 0.01 -0.04 0.01 0.03 -0.01 -0.05 -0.02 0.14 -0.07 -0.06 -0.20 -0.19 0.14 0.64 0.59 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.02 0.01 -0.02 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 -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 0.00 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 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.03 -0.02 -0.03 -0.00 0.04 0.00 0.03 -0.01 0.05 -0.10 -0.07 0.01 0.15 -0.09 0.21 -0.41 -0.22 -0.36 -0.07 0.59 0.05 0.41 -0.18 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 0.01 0.00 0.01 -0.02 0.07 -0.03 0.05 -0.04 -0.03 0.04 0.04 -0.03 -0.03 0.00 0.04 -0.03 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.04 -0.08 -0.00 -0.01 -0.02 0.03 -0.05 0.13 0.07 -0.08 -0.01 0.04 -0.00 -0.02 0.00 0.03 0.01 -0.11 0.05 -0.21 0.08 -0.02 0.86 -0.36 0.05 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 0.01 -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 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 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 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 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.02 0.00 -0.00 -0.01 -0.01 -0.04 0.02 -0.02 0.03 0.02 -0.00 0.02 0.00 0.00 0.04 -0.02 0.21 -0.43 -0.23 -0.03 -0.45 0.21 -0.18 0.34 0.19 -0.01 0.02 0.01 0.05 0.48 -0.21 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.07 -0.01 -0.02 -0.03 0.03 0.13 -0.31 0.47 0.09 0.23 -0.33 0.05 0.01 -0.12 -0.02 -0.03 0.07 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.08 0.04 -0.07 -0.14 0.00 -0.03 -0.03 0.02 -0.03 -0.02 0.01 0.03 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.03 0.04 -0.06 -0.58 0.19 -0.14 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 -0.01 -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 -0.03 0.05 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.14 -0.04 0.05 -0.00 0.00 0.00 0.13 0.23 -0.10 -0.06 -0.12 0.12 0.02 -0.05 0.08 0.02 0.04 -0.05 -0.26 -0.12 0.54 0.10 0.20 -0.33 -0.04 -0.06 -0.02 -0.03 -0.04 -0.03 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.09 -0.08 -0.10 0.07 -0.07 -0.08 -0.01 0.04 -0.02 0.03 -0.04 -0.12 0.14 -0.36 -0.33 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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.06 -0.04 0.01 0.06 -0.04 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.04 -0.04 0.03 0.00 0.00 -0.00 0.29 0.53 -0.29 -0.12 -0.27 0.33 -0.02 0.08 -0.11 -0.03 -0.06 0.08 0.11 0.07 -0.25 -0.04 -0.10 0.15 -0.09 -0.13 -0.06 -0.08 -0.10 -0.07 0.01 0.01 0.06 0.01 -0.00 0.00 0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.03 0.04 0.03 -0.04 0.03 0.04 0.01 -0.03 0.00 -0.09 -0.14 0.09 -0.24 -0.20 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.01 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 -0.02 0.04 0.03 -0.01 -0.06 0.03 0.01 -0.03 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.02 -0.03 -0.07 0.05 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 -0.01 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 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 0.03 -0.01 -0.08 -0.01 0.13 0.01 -0.04 -0.01 0.03 -0.02 -0.04 0.01 0.00 -0.02 0.02 0.04 -0.04 0.25 -0.46 -0.28 0.06 0.50 -0.26 -0.13 0.31 0.14 -0.10 -0.02 0.17 -0.02 -0.31 0.12 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 0.01 -0.00 0.00 -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 -0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 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 0.14 -0.23 -0.15 -0.16 -0.04 0.26 0.05 0.26 -0.16 0.09 -0.15 -0.10 -0.16 -0.03 0.27 0.02 0.18 -0.09 -0.14 0.28 0.10 -0.01 -0.31 0.09 0.08 -0.11 -0.07 0.27 0.06 -0.44 0.02 0.14 -0.08 0.01 -0.01 -0.01 0.00 0.00 0.00 0.15 0.16 0.34 -0.06 -0.05 -0.17 0.03 -0.01 -0.02 -0.00 -0.00 0.01 -0.16 0.33 0.04 0.05 -0.14 0.01 0.00 -0.07 0.36 0.01 0.07 -0.27 -0.11 -0.11 -0.28 0.00 0.01 -0.02 -0.02 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.26 -0.16 0.02 -0.21 0.11 0.12 -0.28 -0.01 -0.00 -0.09 -0.07 -0.02 0.20 0.17 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 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.04 -0.03 -0.02 0.00 0.00 -0.00 0.06 0.09 0.18 -0.02 -0.02 -0.08 0.41 0.08 -0.05 -0.11 -0.07 0.08 0.11 -0.26 -0.05 -0.03 0.09 -0.01 -0.01 -0.05 0.19 -0.00 0.03 -0.16 -0.05 -0.05 -0.14 0.16 0.17 -0.23 -0.21 -0.09 0.10 -0.32 -0.09 0.08 -0.00 -0.20 0.14 -0.02 0.17 -0.08 -0.08 0.21 -0.00 -0.11 0.02 -0.01 0.31 -0.09 0.07 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 -0.01 0.00 -0.00 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 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.00 0.07 0.08 0.15 0.03 0.06 -0.04 -0.27 -0.05 0.03 -0.13 0.06 -0.12 0.09 -0.18 -0.04 0.02 0.03 -0.05 -0.09 -0.20 0.29 -0.00 0.06 -0.32 -0.03 -0.04 -0.09 0.02 -0.22 0.35 0.30 0.09 -0.08 0.17 0.12 -0.14 -0.05 -0.21 0.25 -0.03 0.26 -0.13 -0.05 0.13 -0.00 0.01 0.00 -0.00 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -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 0.01 0.00 0.00 0.02 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.08 0.12 0.06 -0.09 0.04 -0.06 0.51 -0.04 0.16 0.01 -0.03 0.02 0.07 -0.07 -0.09 -0.11 -0.19 0.06 -0.04 -0.03 -0.16 0.04 0.06 -0.02 -0.48 0.07 -0.21 -0.14 0.10 -0.18 0.11 -0.17 0.27 -0.09 -0.02 0.19 -0.05 0.15 -0.02 0.03 0.01 -0.06 0.00 0.00 -0.01 -0.04 0.02 -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 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.02 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.01 -0.00 -0.00 0.01 0.00 -0.03 0.00 0.02 0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.05 -0.04 0.04 0.01 -0.07 0.01 0.05 -0.03 0.12 0.04 -0.03 -0.00 0.00 0.00 0.04 0.08 -0.03 -0.25 -0.35 -0.22 -0.05 -0.00 -0.01 0.08 0.00 0.01 -0.00 -0.03 0.02 0.12 -0.13 -0.14 0.30 0.44 0.08 0.15 0.18 0.22 -0.16 -0.26 0.06 -0.10 -0.02 0.01 0.02 0.03 -0.05 0.04 -0.02 0.03 -0.15 0.01 0.27 -0.08 0.20 0.00 0.06 0.00 -0.11 0.01 0.01 0.01 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 -0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.03 -0.06 -0.04 0.04 0.00 -0.06 0.01 0.04 -0.03 -0.07 -0.08 -0.05 -0.00 -0.00 -0.00 0.02 0.04 -0.03 -0.09 -0.12 -0.11 -0.06 0.01 -0.02 0.17 -0.00 0.04 0.05 -0.00 -0.08 -0.25 0.30 0.25 0.09 0.10 0.17 0.09 0.15 -0.05 -0.09 -0.16 0.08 -0.20 -0.03 0.01 0.02 0.08 -0.12 0.05 -0.06 0.10 0.27 -0.26 -0.30 0.18 -0.15 -0.22 -0.18 -0.00 0.33 0.02 0.00 -0.01 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 0.00 0.01 -0.00 -0.00 0.03 -0.00 -0.02 0.01 0.03 -0.01 -0.01 0.02 -0.04 0.07 0.05 -0.05 -0.00 0.09 -0.01 -0.06 0.04 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.06 -0.05 -0.22 0.00 0.01 -0.03 0.00 0.01 0.00 0.01 -0.00 0.00 0.09 -0.25 0.02 -0.01 -0.02 0.03 -0.03 -0.09 0.24 0.12 0.25 -0.24 -0.06 -0.16 0.31 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.02 0.25 -0.22 -0.12 -0.23 0.38 0.05 0.30 -0.29 -0.01 0.07 0.05 0.03 -0.13 -0.10 -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 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.03 -0.01 0.00 0.00 -0.01 -0.00 0.03 -0.00 -0.02 0.01 0.02 -0.01 -0.01 0.02 -0.03 0.05 0.04 -0.04 -0.01 0.07 -0.01 -0.05 0.03 0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.07 -0.07 -0.22 0.03 0.05 0.01 -0.13 -0.03 0.03 0.01 -0.03 0.05 -0.07 0.18 0.01 0.03 -0.03 -0.04 -0.05 -0.11 0.16 0.10 0.20 -0.20 -0.03 -0.12 0.30 0.15 0.18 -0.25 -0.15 -0.21 0.30 0.12 0.14 -0.18 -0.04 -0.09 0.13 0.05 0.12 -0.18 -0.00 -0.19 0.14 0.06 -0.00 0.03 -0.15 0.00 -0.04 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 0.00 -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 0.05 -0.02 -0.02 -0.00 0.04 0.02 -0.04 -0.02 -0.02 0.07 0.01 -0.02 -0.00 0.03 0.01 -0.07 0.00 0.04 -0.02 -0.06 0.03 0.04 -0.06 0.08 -0.11 -0.10 0.12 0.02 -0.19 0.04 0.13 -0.09 0.04 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.02 0.02 -0.03 -0.02 -0.01 0.01 0.02 0.01 -0.04 0.00 -0.03 0.02 -0.01 0.03 -0.00 -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 0.01 0.12 -0.05 -0.07 -0.01 0.12 0.05 -0.12 -0.04 -0.03 0.18 0.01 -0.06 -0.01 0.09 0.03 -0.18 0.01 0.11 -0.05 -0.16 0.09 0.14 -0.18 0.20 -0.27 -0.26 0.32 0.07 -0.52 0.10 0.35 -0.25 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.09 -0.09 -0.23 0.05 0.07 0.04 0.37 0.06 -0.02 -0.16 0.04 -0.09 -0.10 0.22 0.02 0.07 -0.07 -0.07 -0.06 -0.10 0.04 0.08 0.14 -0.10 -0.01 -0.08 0.27 -0.00 -0.17 0.26 0.08 0.21 -0.31 -0.28 -0.20 0.25 -0.06 -0.01 0.12 0.04 0.08 -0.13 0.03 -0.22 0.11 -0.02 -0.01 0.03 0.03 -0.06 0.05 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.02 0.00 0.03 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 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.10 -0.10 -0.03 0.14 -0.01 -0.04 -0.12 0.10 0.07 -0.07 -0.10 -0.02 0.10 -0.00 -0.05 -0.09 0.10 -0.20 0.44 0.17 0.00 0.45 -0.15 -0.15 0.39 0.14 -0.04 0.13 0.02 -0.00 0.41 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.03 0.02 0.18 0.00 0.02 0.19 -0.03 0.08 -0.00 -0.00 0.00 0.02 -0.03 -0.02 -0.03 -0.03 -0.06 0.04 0.06 0.04 -0.04 -0.06 -0.00 -0.41 -0.04 -0.02 0.51 -0.11 0.26 -0.45 0.19 -0.37 -0.03 0.06 0.01 0.04 -0.04 -0.03 -0.03 0.01 0.05 -0.00 0.01 -0.01 -0.02 0.01 -0.02 -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 0.01 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.08 -0.14 -0.12 -0.16 -0.13 0.02 0.00 0.01 0.01 -0.00 0.00 0.04 -0.06 -0.02 0.08 -0.10 -0.08 0.17 0.20 0.34 -0.25 -0.34 -0.23 0.27 0.40 0.14 -0.02 -0.00 0.00 0.03 -0.01 0.02 -0.04 0.01 -0.02 -0.12 0.22 0.06 0.15 -0.17 -0.15 -0.15 0.11 0.20 0.01 0.02 0.01 0.00 0.02 0.00 -0.00 -0.00 -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 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.02 -0.04 0.00 -0.00 -0.00 0.05 0.06 0.09 0.06 0.08 0.07 -0.05 0.00 -0.01 -0.03 0.00 -0.01 0.09 -0.15 -0.05 0.13 -0.17 -0.13 -0.09 -0.10 -0.18 0.13 0.18 0.12 -0.15 -0.22 -0.09 0.06 0.01 0.00 -0.08 0.02 -0.04 0.09 -0.02 0.05 -0.20 0.37 0.10 0.26 -0.30 -0.26 -0.28 0.23 0.34 -0.02 -0.02 0.02 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.00 -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 0.01 -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 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.02 -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 -0.01 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 -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 -0.12 0.09 0.16 0.15 0.03 -0.25 -0.07 -0.14 0.16 0.13 -0.05 -0.20 -0.22 -0.05 0.37 0.11 0.11 -0.20 0.06 -0.27 -0.02 -0.05 0.28 -0.03 0.01 0.24 -0.08 0.24 0.05 -0.40 0.09 -0.22 -0.07 -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 0.01 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 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 0.10 -0.30 -0.06 -0.03 0.15 -0.00 0.02 -0.30 0.05 -0.12 0.32 0.10 0.04 -0.17 -0.01 -0.01 0.35 -0.09 -0.16 0.15 0.19 0.07 0.18 -0.18 0.18 -0.26 -0.21 0.02 -0.21 0.01 -0.09 -0.31 0.22 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 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 -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 0.31 0.09 0.95 -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 -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 0.03 0.05 -0.07 -0.29 -0.60 0.74 -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 -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 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 -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 0.00 -0.00 -0.00 -0.00 0.03 0.05 -0.06 -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 0.01 -0.34 -0.55 0.73 0.02 -0.01 -0.03 -0.01 -0.02 0.02 -0.00 0.03 -0.00 0.10 -0.07 -0.14 -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 -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 -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 0.04 -0.03 -0.06 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.03 -0.49 0.38 0.74 0.09 0.13 -0.18 0.01 -0.04 -0.00 -0.01 0.01 0.02 -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 -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 -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 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.03 -0.04 0.01 -0.05 -0.00 -0.02 0.02 0.03 0.04 0.07 -0.09 -0.09 0.07 0.14 -0.21 -0.34 0.44 -0.10 0.56 0.01 0.28 -0.21 -0.39 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 -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 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 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.03 -0.04 -0.00 0.00 0.00 0.03 -0.03 -0.05 -0.04 -0.07 0.09 -0.07 0.06 0.10 -0.23 -0.38 0.49 0.01 -0.04 -0.00 -0.39 0.29 0.53 -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 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 -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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 -0.07 -0.00 0.02 -0.01 -0.03 -0.02 -0.04 0.05 0.04 -0.03 -0.05 0.14 0.22 -0.28 -0.15 0.81 0.01 -0.22 0.16 0.30 -0.00 0.00 -0.00 77 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 5 1 35 35 35 35 35 35 35 35 35 6 6 6 6 6 6 1 1 1 1 1 1 298.150 1.00000 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 77 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 5 1 35 35 35 35 35 35 35 35 35 6 6 6 6 6 6 1 1 1 1 1 1 192.96330 14.00307 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 11.00931 1.00783 78.91834 78.91834 78.91834 78.91834 78.91834 78.91834 78.91834 78.91834 78.91834 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1185.31085 -0.3021 0.73727 -0.60429 0.951 0.18929 -0.24448 0.06586 0.64854 0.75832 asymmetric 1 0.00188 0.00182 0.00162 0.03921 0.03787 0.03372 547291.8 14.99 25.20 37.17 47.89 51.50 60.83 63.06 74.83 80.89 95.59 107.95 119.90 143.15 144.66 150.12 153.95 161.47 166.67 173.47 177.85 198.87 206.69 208.11 239.57 267.91 272.91 281.41 313.63 351.83 352.45 355.20 369.47 379.37 389.62 409.01 439.77 460.10 494.87 504.27 588.54 611.15 646.64 677.25 706.89 713.38 727.48 761.32 769.98 807.80 841.17 887.46 948.08 966.11 967.34 969.96 971.64 972.36 991.43 1020.92 1040.67 1075.27 1082.00 1105.14 1177.35 1218.33 1291.08 1308.00 1416.86 1426.98 1451.82 1461.55 1485.16 1492.18 1502.17 1504.69 1516.04 1544.15 1556.16 1576.59 1622.29 1631.83 1636.72 1674.95 1764.54 1791.23 1817.62 1854.44 1957.31 1980.33 1989.12 2021.90 2037.22 2041.36 2052.98 2066.28 2073.70 2081.53 2096.32 2134.93 2193.10 2206.80 2211.89 2346.28 2363.55 3189.37 3837.50 4488.42 4499.13 4539.69 4549.15 4571.37 0.208452 0.241765 0.242709 0.134895 -24195.825834 -24195.792521 -24195.791577 -24195.899391 151.710 113.087 226.915 0.000 0.000 0.000 0.889 2.981 47.088 0.889 2.981 39.992 149.933 107.126 139.834 1 0.593 1.987 7.930 2 0.593 1.986 6.898 3 0.593 1.985 6.126 4 0.594 1.983 5.623 5 0.594 1.982 5.479 6 0.595 1.980 5.149 7 0.595 1.980 5.078 8 0.596 1.977 4.739 9 0.596 1.975 4.586 10 0.598 1.970 4.256 11 0.599 1.966 4.017 12 0.600 1.961 3.811 13 0.604 1.949 3.464 14 0.604 1.949 3.444 15 0.605 1.946 3.372 16 0.606 1.944 3.323 17 0.607 1.939 3.230 18 0.608 1.936 3.169 19 0.609 1.932 3.091 20 0.610 1.929 3.043 21 0.614 1.915 2.828 22 0.616 1.909 2.755 23 0.616 1.908 2.742 24 0.624 1.884 2.475 25 0.632 1.859 2.265 26 0.633 1.854 2.231 27 0.636 1.846 2.174 28 0.646 1.814 1.976 29 0.660 1.772 1.770 30 0.660 1.771 1.767 31 0.661 1.768 1.753 32 0.666 1.751 1.683 33 0.670 1.739 1.637 34 0.674 1.727 1.591 35 0.683 1.703 1.508 36 0.696 1.663 1.386 37 0.706 1.636 1.311 38 0.723 1.588 1.194 39 0.727 1.574 1.164 40 0.773 1.451 0.930 41 0.787 1.416 0.876 42 0.808 1.362 0.797 43 0.828 1.315 0.736 44 0.847 1.269 0.680 45 0.851 1.259 0.669 46 0.861 1.238 0.644 47 0.884 1.186 0.589 48 0.890 1.172 0.576 49 0.917 1.115 0.521 50 0.942 1.065 0.477 51 0.976 0.996 0.422 0.896963e-62 -62.047225 -142.869016 0.682584e+34 33.834156 77.906023 0.455880e-79 -79.341149 -182.689747 1 0.198888e+02 1.298608 2.990156 2 0.118269e+02 1.072869 2.470373 3 0.801611e+01 0.903964 2.081454 4 0.621958e+01 0.793761 1.827702 5 0.578251e+01 0.762117 1.754838 6 0.489317e+01 0.689590 1.587840 7 0.471959e+01 0.673904 1.551722 8 0.397390e+01 0.599217 1.379747 9 0.367442e+01 0.565188 1.301394 10 0.310580e+01 0.492173 1.133271 11 0.274690e+01 0.438842 1.010472 12 0.246999e+01 0.392696 0.904216 13 0.206292e+01 0.314483 0.724124 14 0.204096e+01 0.309834 0.713419 15 0.196519e+01 0.293404 0.675589 16 0.191538e+01 0.282255 0.649916 17 0.182407e+01 0.261042 0.601072 18 0.176573e+01 0.246924 0.568564 19 0.169474e+01 0.229103 0.527530 20 0.165185e+01 0.217971 0.501897 21 0.147175e+01 0.167834 0.386452 22 0.141399e+01 0.150448 0.346418 23 0.140398e+01 0.147361 0.339311 24 0.121167e+01 0.083385 0.192001 25 0.107629e+01 0.031928 0.073517 26 0.105524e+01 0.023353 0.053771 27 0.102115e+01 0.009092 0.020934 28 0.908176e+00 -0.041830 -0.096317 29 0.800186e+00 -0.096809 -0.222911 30 0.798610e+00 -0.097665 -0.224882 31 0.791730e+00 -0.101423 -0.233535 32 0.757558e+00 -0.120584 -0.277655 33 0.735302e+00 -0.133534 -0.307474 34 0.713388e+00 -0.146674 -0.337729 35 0.674779e+00 -0.170839 -0.393371 36 0.620203e+00 -0.207466 -0.477709 37 0.587921e+00 -0.230681 -0.531163 38 0.538507e+00 -0.268808 -0.618954 39 0.526246e+00 -0.278811 -0.641987 40 0.432816e+00 -0.363697 -0.837443 41 0.411865e+00 -0.385246 -0.887061 42 0.381736e+00 -0.418237 -0.963025 43 0.358120e+00 -0.445971 -1.026887 44 0.337088e+00 -0.472257 -1.087411 45 0.332703e+00 -0.477943 -1.100505 46 0.323422e+00 -0.490230 -1.128797 47 0.302484e+00 -0.519297 -1.195726 48 0.297403e+00 -0.526655 -1.212668 49 0.276433e+00 -0.558411 -1.285788 50 0.259429e+00 -0.585981 -1.349271 51 0.237887e+00 -0.623629 -1.435960 0.346922e+17 16.540232 38.085292 1 0.203951e+02 1.309525 3.015293 2 0.123374e+02 1.091225 2.512637 3 0.853169e+01 0.931035 2.143788 4 0.673964e+01 0.828637 1.908007 5 0.630409e+01 0.799622 1.841198 6 0.541865e+01 0.733891 1.689846 7 0.524600e+01 0.719829 1.657466 8 0.450523e+01 0.653717 1.505239 9 0.420828e+01 0.624105 1.437054 10 0.364579e+01 0.561791 1.293573 11 0.329203e+01 0.517464 1.191505 12 0.302009e+01 0.480021 1.105288 13 0.262265e+01 0.418741 0.964186 14 0.260131e+01 0.415192 0.956015 15 0.252780e+01 0.402743 0.927349 16 0.247957e+01 0.394376 0.908084 17 0.239136e+01 0.378645 0.871862 18 0.233516e+01 0.368316 0.848079 19 0.226696e+01 0.355444 0.818439 20 0.222587e+01 0.347499 0.800146 21 0.205436e+01 0.312677 0.719966 22 0.199979e+01 0.300985 0.693044 23 0.199036e+01 0.298931 0.688313 24 0.181078e+01 0.257866 0.593759 25 0.168676e+01 0.227053 0.522808 26 0.166771e+01 0.222120 0.511449 27 0.163699e+01 0.214047 0.492862 28 0.153672e+01 0.186594 0.429649 29 0.144356e+01 0.159434 0.367109 30 0.144222e+01 0.159031 0.366184 31 0.143640e+01 0.157274 0.362137 32 0.140769e+01 0.148506 0.341947 33 0.138920e+01 0.142763 0.328725 34 0.137116e+01 0.137089 0.315658 35 0.133984e+01 0.127052 0.292548 36 0.129665e+01 0.112823 0.259784 37 0.127178e+01 0.104413 0.240421 38 0.123484e+01 0.091611 0.210942 39 0.122590e+01 0.088456 0.203677 40 0.116131e+01 0.064948 0.149548 41 0.114779e+01 0.059863 0.137839 42 0.112906e+01 0.052719 0.121390 43 0.111502e+01 0.047283 0.108873 44 0.110302e+01 0.042582 0.098048 45 0.110058e+01 0.041620 0.095833 46 0.109548e+01 0.039606 0.091197 47 0.108438e+01 0.035180 0.081006 48 0.108176e+01 0.034132 0.078592 49 0.107133e+01 0.029922 0.068898 50 0.106330e+01 0.026655 0.061375 51 0.105371e+01 0.022719 0.052313 0.100000e+01 0.000000 0.000000 0.160399e+10 9.205202 21.195762 0.122665e+09 8.088721 18.624969 TpBr3Ir-H-phen ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2904 -1.4607 1.0342 1.8131 -313.6248 -312.3107 -271.1351 -22.2345 7.3983 -24.2505 -14.6013 -13.2872 27.8885 -22.2345 7.3983 -24.2505 -15883.5723 -2015.3165 -12023.2686 -5320.6228 -993.5586 -4327.1106 -4864.8090 -1051.1383 -4392.4848 -382.7882 -551975.8799 -21484.2409 -352244.6309 -38377.4738 -224631.2079 -34004.7952 -28476.0492 -210603.1336 -34155.7698 -95921.1834 -150535.1946 -66863.1503 -15326.9019 -75116.1397 -17420.5194 0 -24196.0342861 9.207E-9 2.181E-5 0.2084524 0.2417652 -24195.7925209 -24195.7915767 -24195.8993914 -10.8556818,-9.8786986,20.7343804,-16.5307931,5.5004499,-18.0296782 Unknown -0.1142332 -0.5746683 0.406879 -0.0983598 -0.20188 0.2154711 -0.5351021 1.0770726 0.1193462 0.3747701 0.1012143 1.1381681 -0.6758388 -0.4919416 -0.3725652 -0.5281199 -0.9914668 -0.5272764 -0.267241 -0.3668885 -0.4831849 -0.1155363 -0.0617827 -0.2423276 -0.0682063 -0.0769468 -0.0683475 -0.2740704 -0.0869332 -1.1829863 -1.2129326 0.1523775 -0.4644025 0.2653863 -0.3618227 0.1275362 -0.6093661 0.1267721 -0.6035473 0.0182329 0.0524838 0.09013 0.1228461 -0.1904806 0.0449463 0.053928 -0.0147012 -0.1589336 -0.6979258 0.4981594 0.4041514 0.3758828 -0.6748345 -0.4053098 0.4665073 -0.6040617 -0.789929 -0.1446768 0.3700558 -0.0180368 0.2728476 -1.1844242 0.1670008 -0.0146273 0.2109788 -0.1261997 0.2748074 0.3152176 -0.0927806 0.4019351 0.5944453 -0.2412583 -0.1516899 -0.4235761 0.4692156 -0.0706221 -0.0484781 0.3276307 -0.0186246 -0.2863454 0.45501 0.3626871 0.5403489 0.1561172 0.183011 0.3732585 -0.0862527 0.3234585 0.5901146 -0.2950048 -0.0124943 -0.1138172 0.7061989 0.1767293 0.127268 -0.0473626 -0.024896 0.3041274 -0.4296318 0.1386508 -0.3899816 0.6664446 0.579545 0.0198802 0.1213409 0.0037091 -0.3270609 0.3028022 0.1171976 0.3583399 -0.5251772 0.4275057 -0.0941415 0.111227 0.1362697 0.279448 -0.4227206 -0.1225933 -0.470557 0.6584101 0.2363112 -0.0414014 -0.3288693 0.0268632 0.3059605 -0.2666828 -0.408204 -0.1064553 0.8215338 -0.0094807 -0.3456825 0.0790438 -0.3469302 0.3140882 0.3575759 0.0698102 0.3298744 -0.4956774 0.1559173 -0.023123 -0.3343735 -0.1086351 0.5111062 -0.1473237 -0.2532678 -0.3408065 0.713495 1.7015012 -0.2363638 0.3665701 -0.1985714 1.4299138 0.621549 0.3465389 0.5868099 1.1520237 -0.1883232 0.0077071 -0.0099075 0.0028737 -0.189384 0.0005301 -0.005154 0.005792 -0.1814135 -0.3141754 -0.0329122 -0.0551585 -0.0245115 0.0578368 -0.0078737 -0.0352987 0.0016215 0.0548952 -0.025869 -0.0745378 -0.1228046 -0.077999 -0.0327786 -0.1387557 -0.1517617 -0.1463017 -0.2108083 -0.045327 0.1665431 0.0515649 0.1801687 -0.272124 -0.0958877 0.0434393 -0.0752495 0.0233407 0.0221931 -0.0653026 0.1103957 -0.0408589 -0.0964486 0.2309424 0.0434614 0.1767868 -0.2650656 -0.054247 -0.1701299 0.0529747 -0.1971109 -0.2277775 0.0625808 0.0808286 0.1619677 -0.0210657 0.0397278 -0.069748 0.0629713 -0.0085707 -0.1757078 0.1761558 0.0232994 0.2781373 -0.2079182 -0.0555909 0.0079608 0.1827719 -0.0336821 0.0068068 0.0581726 0.2271989 -0.0243566 -0.3283176 -0.0001361 -0.0841397 0.0906314 -0.1185793 -0.0888838 0.1762084 0.1596834 0.2167683 -0.1994939 0.0453661 0.0319087 -0.0702218 0.0850078 -0.0343394 0.180418 -0.1401744 0.1704014 -0.2159445 -0.1136642 0.1156125 -0.0748696 -0.0088992 -0.4382361 0.0262236 -0.1007217 -0.0421552 -0.0289574 -0.0778528 -0.2998328 0.0706384 0.1197035 0.7120229 -0.142753 0.0323039 0.0240043 -0.0294165 -0.0968861 0.0863972 -0.1137453 0.0376668 -0.6391381 0.1123973 -0.0495048 -0.0119524 0.0094692 -0.062932 0.0295557 -0.1153359 -0.0357228 0.1844153 -0.0562437 -0.1244812 0.0682187 0.0642248 -0.1528483 0.0137733 0.0005428 -0.0317682 -0.0879003 0.0402105 0.0325462 -0.050914 -0.1477097 -0.0372953 -0.0001321 -0.1067634 0.0095214 0.0902211 -0.0473996 -0.1343129 0.0241943 0.0549182 0.0799628 -0.039017 0.0807937 -0.0332542 0.0163206 0.091169 0.0780373 0.0792311 -0.0361236 0.0680836 -0.0035423 0.0852616 0.0635206 0.0357733 -0.0790455 0.0932942 -0.0775654 -0.004323 0.0757665 -0.0443977 0.0731346 -0.0305405 -0.0584531 0.1003318 0.0676258 0.1151624 -0.0343989 0.1044633 0.0340412 0.0225587 0.0442519 -0.1543315 0.0152987 0.0241994 -0.009956 0.089854 0.0395549 0.0712399 0.0867784 0.0449429 -0.0045856 -0.0359334 0.0996729 -0.0819645 -0.0188385 0.0218411 -0.0449536 -0.0308056 -0.046273 0.0837969 -0.0589577 -0.080717 -0.1384304 -0.482879 381.1865197|-2.3024538|515.5518375|-21.8325941|-60.2635654|457.8781185 -0.000014910 -0.000007766 -0.000003634 0.000015931 0.000014695 -0.000001106 0.000010447 0.000006357 -0.000012214 0.000002269 0.000008324 0.000025876 -0.000005736 -0.000005178 0.000015869 -0.000000563 0.000001985 0.000017618 -0.000011512 -0.000008279 0.000013692 0.000017891 0.000012981 -0.000026753 0.000030587 0.000024385 -0.000022747 0.000028539 0.000025126 -0.000005431 -0.000011655 -0.000004273 0.000025679 -0.000005300 0.000003401 0.000041201 0.000002541 0.000010870 0.000038709 -0.000019977 -0.000015740 0.000004198 -0.000015136 -0.000011616 0.000017672 -0.000004713 -0.000000032 0.000022565 0.000008273 0.000010067 0.000017745 0.000014209 0.000019008 0.000026106 -0.000006474 0.000004653 0.000058709 0.000044702 0.000035171 -0.000038504 -0.000022392 -0.000015695 0.000024484 0.000040012 0.000039723 0.000007160 0.000010311 0.000000237 -0.000049861 0.000008252 0.000014416 0.000036920 -0.000032595 -0.000034575 -0.000002380 0.000015201 0.000024850 0.000053636 -0.000023412 -0.000018146 0.000022966 0.000002593 -0.000000016 -0.000015210 -0.000004632 -0.000011192 -0.000018060 -0.000016598 -0.000021412 -0.000028437 -0.000012714 -0.000019813 -0.000037133 -0.000001980 -0.000010167 -0.000035815 0.000005236 -0.000000384 -0.000024085 0.000008542 0.000007785 -0.000006167 -0.000024916 -0.000029131 -0.000029744 -0.000019659 -0.000027989 -0.000047104 -0.000000922 -0.000009360 -0.000043943 0.000013327 0.000008225 -0.000022880 -0.000023065 -0.000021492 0.000000402 1186.3647 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.5558,3.0258,12.5943;17.6978,2.2976,15.6086;18.1777,3.2414,14.769;15.6639,1.6128,14.2639;15.7777,2.3729,13.1409;17.8101,.3121,14.039;18.2181,.8916,12.8853;18.842,4.1233,15.5042;18.7974,3.7663,16.8653;18.0548,2.593,16.878;14.5511,2.5485,12.63;13.6098,1.8982,13.4464;14.3594,1.322,14.4607;18.9273,-.0108,12.2224;19.0021,-1.2157,12.9442;18.2711,-.9574,14.0959;16.9167,1.0952,15.035;16.5635,.3693,15.9215;11.7705,1.8224,13.2108;19.5577,4.6529,18.3089;19.8731,-2.7849,12.4677;17.5909,1.5579,18.3484;19.716,5.5881,14.7599;17.9524,-2.112,15.5148;19.6858,.3504,10.5646;13.731,.3112,15.8836;14.1775,3.4797,11.0757;16.2053,5.5395,13.5279;16.9684,4.9502,12.5052;17.4295,5.783,11.4722;17.1887,7.1576,11.4921;16.4439,7.7259,12.5237;15.9433,6.9076,13.5362;15.8207,4.9207,14.3504;17.9927,5.3553,10.6323;17.5747,7.7881,10.684;16.2456,8.8021,12.5345;15.3506,7.3422,14.3481;17.0883,2.8431,11.0954;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 Gaussian 16 13-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06 def2TZVP SP #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186.3647 AuxInfo=1/0/N:9,12,15,8,11,14,10,13,16,17,20,19,21,23,27,25,22,26,24,3,5,7,2,4,6;32,31,33,30,28,29;1;39/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(23,24,25);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,20-1,21-1,22-1;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:39nIrNNNNNNC3C3C3C3C3C3C3C3C3B4HBrBrBrBrBrBrBrBrBrC3C3C3C3C3C3HHHHHH/rB:;s1s2;;s1s4;;s1s6;s3;s8;s2s9;s5;s11;s4s12;s7;s14;s6s15;s2s4s6;s17;s12;s9;s15;s10;s8;s16;s14;s13;s11;;s1s28;s29;s30;s31;s28s32;s28;s30;s31;s32;s33;s1;/rC:17.5558,3.0258,12.5943;17.6978,2.2976,15.6086;18.1777,3.2414,14.769;15.6639,1.6128,14.2639;15.7777,2.3729,13.1409;17.8101,.3121,14.039;18.2182,.8916,12.8853;18.842,4.1233,15.5042;18.7974,3.7663,16.8653;18.0548,2.593,16.878;14.5511,2.5485,12.63;13.6098,1.8982,13.4464;14.3594,1.322,14.4607;18.9273,-.0108,12.2224;19.0021,-1.2157,12.9442;18.2711,-.9574,14.0959;16.9167,1.0952,15.035;16.5635,.3693,15.9215;11.7705,1.8224,13.2108;19.5577,4.6529,18.3089;19.8731,-2.7849,12.4677;17.5909,1.5579,18.3484;19.716,5.5881,14.7599;17.9524,-2.112,15.5148;19.6858,.3504,10.5646;13.731,.3112,15.8836;14.1775,3.4797,11.0757;16.2053,5.5395,13.5279;16.9684,4.9502,12.5052;17.4295,5.783,11.4722;17.1887,7.1576,11.4921;16.4439,7.7259,12.5237;15.9433,6.9076,13.5362;15.8207,4.9207,14.3504;17.9927,5.3553,10.6323;17.5747,7.7881,10.684;16.2456,8.8021,12.5345;15.3506,7.3422,14.3482;17.0883,2.8431,11.0954;/R:/0/N:32,31,33,30,28,29,9,12,15,10,13,16,8,11,14,17,20,19,21,22,26,24,23,27,25,1,2,4,6,3,5,7/E:(2,3)(4,5)(7,8,9)(10,11,12)(13,14,15)(17,18,19)(20,21,22)(23,24,25)(27,28,29)(30,31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,26.5 NProcShared=40 LindaWorkers=c11-4-ib mem=25GB chk=TpBr3Ir-H-phen.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=12,74=-54,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=12/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TpBr3Ir-H-phen Redundant internal coordinates found in file. (old form). 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 39 193 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 1 79 79 79 79 79 79 79 79 79 12 12 12 12 12 12 1 1 1 1 1 1 192.9633000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 3 1 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1150.3800000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 2.7500000 1.0000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 24.5000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 3.104212 0.000000 2.272107 1.351336 0.000000 2.891934 2.532553 3.037593 0.000000 1.971464 3.127569 3.027396 1.360782 0.000000 3.084714 2.533395 3.041154 2.519661 3.030494 0.000000 2.253454 3.108652 3.011905 2.990788 2.866217 1.353955 0.000000 3.365439 2.157139 1.326434 4.235684 4.247197 4.211444 4.206149 0.000000 4.508962 2.223849 2.248063 4.606883 4.993063 4.570944 4.943630 1.407788 0.000000 4.334252 1.351323 2.209815 3.675666 4.381659 3.649930 4.343139 2.201932 1.388585 0.000000 3.042613 4.340121 4.267100 2.187106 1.340338 4.196180 4.032091 5.399329 6.119764 5.506633 0.000000 4.191478 4.641756 4.941596 2.229116 2.240199 4.528759 4.750262 6.046544 6.487589 5.658246 1.405501 0.000000 4.074684 3.662484 4.284686 1.350887 2.204022 3.620099 4.190087 5.387841 5.608156 4.594985 2.211905 1.386630 0.000000 3.352613 4.278620 4.198091 4.177758 4.055298 2.156947 1.325400 5.279056 5.986630 5.405156 5.085986 5.780872 5.258517 0.000000 4.494916 4.598186 4.886253 4.570085 4.828378 2.225690 2.249172 5.923204 6.343280 5.556847 5.837746 6.247052 5.504021 1.406570 0.000000 4.316461 3.634782 4.253430 3.664949 4.268460 1.351838 2.210655 5.303053 5.500860 4.515768 5.317776 5.504945 4.542057 2.199229 1.388318 0.000000 3.176825 1.544221 2.503389 1.559523 2.552892 1.550297 2.521163 3.618794 3.744487 2.633440 3.673182 3.755546 2.630781 3.629942 3.749755 2.632410 0.000000 4.371657 2.258872 3.490383 2.259059 3.516169 2.258564 3.496984 4.411053 4.173722 2.843123 4.430895 4.145861 2.810633 4.406284 4.162117 2.829999 1.198996 0.000000 5.941185 6.411517 6.744922 4.038716 4.045425 6.280433 6.522585 7.781958 8.155385 7.316669 2.931893 1.855859 2.918082 7.453656 7.848362 7.125218 5.508178 5.694965 0.000000 6.269869 4.037166 4.053077 6.384852 6.796688 6.334679 6.734763 2.942596 1.856950 2.923971 7.857799 8.161470 7.274990 7.693698 7.970528 7.133017 5.509107 5.745767 9.728467 0.000000 6.256973 6.358368 6.669848 6.346942 6.620277 4.039381 4.053383 7.616235 7.963313 7.188830 7.536253 7.881537 7.158189 2.941152 1.856903 2.925272 5.512419 5.729859 9.350470 9.462570 0.000000 5.938444 2.839911 3.998820 4.516623 5.574036 4.491216 5.539200 4.029307 2.920946 1.857070 6.551506 6.324129 5.060867 6.463352 6.236181 4.987318 3.412818 2.891049 7.768041 3.667255 7.658430 0.000000 3.990146 3.952317 2.805893 5.698077 5.335569 5.655731 5.273949 1.861069 2.931790 4.026935 6.360145 7.254321 6.854266 6.197452 7.078001 6.735838 5.300656 6.206643 8.928026 3.673531 8.682511 5.799584 0.000000 5.923106 4.417917 5.409823 4.547113 5.520752 2.841618 4.000807 6.298440 6.090340 4.899602 6.450668 6.262441 5.080646 4.025620 2.917749 1.856903 3.404296 2.872507 7.681378 7.493215 3.664284 4.650642 7.935466 0.000000 3.976673 5.760685 5.320634 5.608380 5.099072 3.948556 2.798684 6.272696 7.221934 6.895542 5.955005 6.900580 6.670363 1.858527 2.929663 4.022667 5.311025 6.200436 8.474663 8.860137 3.672511 8.150738 6.710787 5.794238 0.000000 5.728689 4.444880 5.440809 2.837946 3.995269 4.476875 5.427847 6.387338 6.210448 4.989054 4.032886 2.910879 1.855097 6.364774 6.225475 5.041684 3.388814 2.833443 3.642962 7.660533 7.679878 4.746474 8.057814 4.881434 7.984582 0.000000 3.731648 5.859745 5.449682 3.982329 2.837378 5.657752 5.128294 6.463984 7.412442 7.034588 1.849986 2.905785 4.018313 6.004872 6.986714 6.750301 5.372594 6.232908 3.619196 9.090778 8.580313 8.260555 6.978036 8.076006 6.355608 5.775346 0.000000 3.002462 4.131244 3.272979 4.031624 3.218755 5.492046 5.105707 3.586605 4.582715 4.829633 3.533983 4.472374 4.697292 6.318258 7.334622 6.841095 4.746505 5.708654 5.795198 5.906157 9.158266 6.403926 3.720897 8.096077 6.915371 6.245551 3.790564 0.000000 2.014049 4.147201 3.083363 3.991591 2.909359 4.957056 4.263630 3.631535 4.874095 5.085012 3.409863 4.634707 4.877936 5.341219 6.507452 6.255137 4.611191 5.728808 6.107260 6.362036 8.262584 6.785115 3.611021 7.739540 5.683992 6.588994 3.463386 1.405605 0.000000 2.979557 5.415745 4.229508 5.319945 4.140319 6.055091 5.152211 4.583363 5.918084 6.307901 4.481973 5.794773 6.185243 6.031159 7.322744 7.281867 5.910334 7.060782 7.122712 7.248921 8.965046 8.072170 4.009347 8.885275 5.952120 7.942349 4.004766 2.405028 1.404774 0.000000 4.292022 6.389384 5.201213 6.383730 5.253809 7.330253 6.501023 5.295045 6.554366 7.112858 5.430939 6.654928 7.132363 7.412257 8.689586 8.590915 7.026935 8.129609 7.795739 7.639001 10.344593 8.861524 4.419160 10.133628 7.309766 8.838195 4.771510 2.780235 2.438732 1.395592 0.000000 4.830401 6.368333 5.306440 6.403655 5.429532 7.689387 7.070130 5.254818 6.329815 6.921054 5.513612 6.545645 7.007627 8.131101 9.309884 9.011673 7.106057 8.104245 7.560673 7.253100 11.056216 8.560770 4.503007 10.392642 8.291289 8.580622 5.026338 2.417779 2.824912 2.419049 1.393522 0.000000 4.307646 5.350260 4.466913 5.351858 4.554921 6.872968 6.464574 4.475222 5.394079 5.851590 4.664906 5.526935 5.878941 7.648156 8.700266 8.221302 6.080904 6.987369 6.586124 6.397355 10.513294 7.381795 4.179861 9.450104 8.113726 7.342840 4.574154 1.392916 2.438264 2.780892 2.406583 1.394761 0.000000 3.112095 3.462282 2.924185 3.312772 2.820677 5.029289 4.912024 3.330926 4.064203 4.098511 3.193635 3.852375 3.885640 6.204765 7.053678 6.373499 4.037861 4.871911 5.225163 5.450386 8.907475 5.516002 3.973133 7.440382 7.082256 5.288262 3.937056 1.098722 2.173166 3.408172 3.878709 3.405017 2.150708 0.000000 3.076873 5.848089 4.649204 5.711220 4.482647 6.088698 5.005155 5.096559 6.482477 6.829529 4.869666 6.251434 6.642644 5.674218 7.038600 7.205823 6.220093 7.407978 7.605600 7.865915 8.553787 8.609283 4.478937 8.921948 5.283890 8.436927 4.274369 3.407895 2.172819 1.098011 2.152660 3.405308 3.878432 4.327873 0.000000 5.131230 7.376497 6.141933 7.389245 6.212092 8.197638 7.267852 6.186407 7.475173 8.098435 6.354720 7.618511 8.149322 8.063432 9.392265 9.413262 8.009898 9.137401 8.698386 8.479437 10.965973 9.877168 5.102756 11.022320 7.732370 9.885049 5.500613 3.875482 3.426098 2.159293 1.095275 2.160344 3.401713 4.973983 2.468998 0.000000 5.923363 7.339475 6.296627 7.417211 6.474676 8.763021 8.160277 6.119795 7.115246 7.790480 6.479814 7.445948 7.951052 9.217158 10.398205 10.089015 8.130105 9.093107 8.318600 7.844098 12.141739 9.385606 5.227409 11.441729 9.335186 9.467586 5.893491 3.410686 3.919246 3.412431 2.163427 1.094346 2.164235 4.306151 4.307109 2.493791 0.000000 5.154636 5.704919 4.998616 5.738545 5.131641 7.454275 7.209213 4.887476 5.568045 6.022205 5.154678 5.786176 6.102224 8.448543 9.409675 8.802037 6.476787 7.250333 6.676676 6.373362 11.249310 7.380970 4.722578 9.874818 9.055022 7.376678 5.196544 2.156995 3.425683 3.876051 3.401405 2.161287 1.095200 2.466661 4.973534 4.309460 2.494345 0.000000 1.580736 4.586693 3.852380 3.685342 2.474433 3.948574 2.878975 4.914465 6.088069 5.868096 2.979800 4.303493 4.591913 3.577205 4.853262 4.984506 4.313312 5.448482 5.813373 7.836311 6.427443 7.383099 5.279026 6.695546 3.638897 6.372527 2.979657 3.737395 2.538100 2.983613 4.333866 5.128128 4.877387 4.064278 2.709931 4.985902 6.187991 5.817392 0.000000 0.0392056 0.0378685 0.0337184 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1314 1312 1312 1312 1314 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -24199.3032449521 -24199.3765788614 -0.073333909255 -24199.8916313896 -0.515052528266 -24199.8900040654 0.001627324240 -24199.8939912415 -0.003987176169 -24199.8941335997 -0.000142358174 -24199.8941601396 -0.000026539834 -24199.8941815350 -0.000021395404 -24199.8941819196 -0.000000384684 -24199.8941821393 -0.000000219636 -24199.8941822000 -0.000000060747 -24199.8941822037 -0.000000003667 -24199.8941822048 -0.000000001091 -24199.8941822049 -0.000000000116 -24199.8941822045 0.000000000371 -24199.8941822 15 2.410075951907e+04 -7.994487675130e+04 2.054641185309e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3351597803 LenY= 3349705803 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. PT34403S 2022-06-13T20:39:48.000 -483.21980 -483.21737 -483.21669 -483.21550 -62.84198 -62.83809 -62.83756 -62.83358 -62.83332 -62.83207 -62.82965 -62.82898 -62.82780 -56.55372 -56.54979 -56.54941 -56.54925 -56.54921 -56.54553 -56.54535 -56.54535 -56.54499 -56.54493 -56.54481 -56.54380 -56.54130 -56.54103 -56.54078 -56.54075 -56.54067 -56.54063 -56.53949 -56.53943 -56.53936 -56.53708 -56.53695 -56.53635 -56.53629 -56.53517 -56.53511 -14.50661 -14.48851 -14.47950 -14.47844 -14.46661 -14.46370 -10.35522 -10.35155 -10.34883 -10.34816 -10.34133 -10.34030 -10.31586 -10.31017 -10.30919 -10.23299 -10.23244 -10.23209 -10.22838 -10.22808 -10.22691 -8.88488 -8.88102 -8.88048 -8.87645 -8.87632 -8.87500 -8.87253 -8.87194 -8.87075 -6.85368 -6.66663 -6.66265 -6.66211 -6.65828 -6.65771 -6.65673 -6.65402 -6.65356 -6.65239 -6.65236 -6.65174 -6.64857 -6.64803 -6.64799 -6.64745 -6.64401 -6.64391 -6.64350 -6.64318 -6.64233 -6.64207 -6.64010 -6.63964 -6.63930 -6.63911 -6.63812 -6.63791 -3.69629 -2.72415 -2.72018 -2.72006 -2.71964 -2.71958 -2.71612 -2.71581 -2.71570 -2.71559 -2.71529 -2.71516 -2.71422 -2.71174 -2.71158 -2.71127 -2.71112 -2.71107 -2.71098 -2.71001 -2.70987 -2.70984 -2.70806 -2.70805 -2.70754 -2.70721 -2.70688 -2.70676 -2.70569 -2.70556 -2.70431 -2.70431 -2.70377 -2.70377 -2.69980 -2.69980 -2.69957 -2.69956 -2.69819 -2.69819 -2.69594 -2.69593 -2.69523 -2.69523 -2.69404 -2.69404 -2.05304 -2.03909 -2.03605 -1.11778 -1.10358 -1.09871 -0.90926 -0.89903 -0.89440 -0.89285 -0.88480 -0.88157 -0.85119 -0.83787 -0.83510 -0.83331 -0.81728 -0.80656 -0.80087 -0.79118 -0.77762 -0.77379 -0.74352 -0.73853 -0.65288 -0.64222 -0.62787 -0.62306 -0.61446 -0.60712 -0.60065 -0.59445 -0.58706 -0.56062 -0.55525 -0.52399 -0.51756 -0.51124 -0.50130 -0.49388 -0.46327 -0.46068 -0.45643 -0.45170 -0.45073 -0.44793 -0.44532 -0.44186 -0.44139 -0.43892 -0.43614 -0.43115 -0.42099 -0.41745 -0.39701 -0.39166 -0.38761 -0.38259 -0.38152 -0.38022 -0.37614 -0.37323 -0.36782 -0.34495 -0.34243 -0.33901 -0.33814 -0.33569 -0.33482 -0.33175 -0.33076 -0.32834 -0.32688 -0.32256 -0.31863 -0.31638 -0.31286 -0.30684 -0.30117 -0.29215 -0.28239 -0.27956 -0.27830 -0.27016 -0.26791 -0.26536 -0.25662 -0.24526 -0.22107 -0.08960 -0.04668 -0.03673 -0.02927 -0.02811 -0.02622 -0.01726 -0.00075 0.00406 0.00651 0.00858 0.00997 0.01150 0.01458 0.01566 0.01868 0.02060 0.02070 0.02270 0.04106 0.05140 0.05900 0.07029 0.07353 0.07588 0.08433 0.09161 0.09578 0.10038 0.10607 0.11183 0.11808 0.12170 0.12808 0.13126 0.13389 0.13895 0.14548 0.14810 0.15176 0.15290 0.15885 0.16012 0.16233 0.16530 0.17245 0.17522 0.17741 0.18027 0.18276 0.18425 0.18633 0.18849 0.19647 0.19968 0.20138 0.20416 0.20696 0.20902 0.21074 0.21230 0.21503 0.21783 0.21885 0.22325 0.22489 0.22686 0.22850 0.23044 0.23378 0.23687 0.24113 0.24227 0.24404 0.24432 0.24712 0.24993 0.25100 0.25184 0.25264 0.25430 0.25576 0.25891 0.26070 0.26508 0.26630 0.26837 0.27078 0.27368 0.27837 0.27978 0.28230 0.28523 0.28794 0.29219 0.29291 0.30063 0.30327 0.30492 0.30620 0.31299 0.31542 0.31586 0.32153 0.32775 0.33030 0.33464 0.33846 0.34150 0.34508 0.34696 0.34790 0.34913 0.35205 0.35694 0.35827 0.36223 0.36307 0.36573 0.36666 0.36890 0.37360 0.37644 0.38107 0.38617 0.38791 0.39142 0.39563 0.40079 0.40384 0.40486 0.41042 0.41211 0.41427 0.41849 0.42119 0.42405 0.42577 0.42793 0.43036 0.43294 0.43903 0.44090 0.44810 0.45420 0.45528 0.45645 0.46269 0.46867 0.46954 0.47243 0.47638 0.47864 0.48599 0.48777 0.49181 0.49391 0.49811 0.50224 0.50585 0.51033 0.51253 0.51583 0.51931 0.52587 0.52806 0.53460 0.54111 0.54230 0.54547 0.55248 0.55283 0.55620 0.55980 0.56180 0.56561 0.57186 0.57271 0.57535 0.58233 0.58377 0.58836 0.58948 0.59643 0.60062 0.60849 0.60920 0.61223 0.62147 0.62463 0.62719 0.63385 0.63897 0.64060 0.64575 0.65122 0.65421 0.65854 0.66484 0.66678 0.66972 0.67553 0.67875 0.67905 0.68406 0.69253 0.69705 0.69966 0.70079 0.70330 0.71424 0.71773 0.72185 0.73041 0.73516 0.74574 0.74857 0.74933 0.75610 0.76444 0.76715 0.77173 0.77527 0.78328 0.78571 0.79057 0.79516 0.80535 0.80912 0.81120 0.81840 0.82525 0.83482 0.84057 0.84678 0.85585 0.86436 0.86804 0.87599 0.88450 0.89111 0.89417 0.90791 0.91043 0.91626 0.91807 0.92230 0.93133 0.93425 0.94250 0.94453 0.95162 0.95342 0.95589 0.95959 0.96300 0.96723 0.97177 0.97972 0.98764 0.99231 0.99964 1.00260 1.00311 1.00927 1.01541 1.01907 1.03207 1.03556 1.03977 1.04081 1.04777 1.05152 1.05614 1.05886 1.06472 1.06732 1.07044 1.07677 1.08682 1.09312 1.09948 1.10897 1.11303 1.11754 1.12368 1.12611 1.13814 1.14807 1.15092 1.16078 1.16359 1.16638 1.16678 1.17477 1.17835 1.18642 1.19061 1.19605 1.19956 1.20273 1.21001 1.21472 1.21687 1.22117 1.22239 1.23414 1.23479 1.23872 1.24151 1.24383 1.24622 1.24898 1.25584 1.26139 1.26396 1.26551 1.26765 1.27631 1.28270 1.28707 1.29143 1.29283 1.29706 1.29929 1.30352 1.30816 1.30932 1.31524 1.31970 1.32601 1.32867 1.33511 1.33908 1.34075 1.34137 1.34860 1.35490 1.35829 1.35958 1.36300 1.36799 1.36887 1.37252 1.37871 1.37897 1.38766 1.39374 1.39982 1.40387 1.40764 1.41010 1.41451 1.42084 1.42475 1.42983 1.43775 1.44124 1.44345 1.44604 1.44846 1.45278 1.45739 1.46066 1.46260 1.46479 1.47632 1.47864 1.48184 1.48613 1.48968 1.49149 1.49288 1.49551 1.49763 1.49964 1.50283 1.50482 1.50689 1.50849 1.51018 1.51404 1.51673 1.51776 1.51855 1.51984 1.52175 1.52246 1.52538 1.53012 1.53152 1.53226 1.53387 1.53561 1.53729 1.53841 1.54106 1.54148 1.54556 1.54874 1.55339 1.55591 1.55992 1.56692 1.56803 1.57014 1.57744 1.57927 1.58398 1.59024 1.59387 1.59654 1.60047 1.60388 1.60910 1.61082 1.61549 1.62266 1.62501 1.62667 1.62909 1.63062 1.63229 1.63632 1.63911 1.64094 1.64184 1.64575 1.65119 1.65448 1.65586 1.65924 1.66150 1.66417 1.66709 1.67068 1.67297 1.67527 1.67999 1.68160 1.68515 1.68980 1.69180 1.69571 1.69624 1.70161 1.70409 1.70872 1.71152 1.71513 1.71839 1.72766 1.73266 1.73533 1.74161 1.74486 1.75117 1.75610 1.75738 1.75843 1.76498 1.76672 1.77009 1.77141 1.77553 1.77843 1.78365 1.78729 1.79131 1.79550 1.80138 1.80570 1.80896 1.81362 1.81757 1.82743 1.82977 1.83837 1.84808 1.85132 1.85435 1.85713 1.85817 1.86525 1.87169 1.87536 1.87770 1.88238 1.88393 1.88689 1.89005 1.89459 1.89984 1.90014 1.90714 1.90753 1.91684 1.91960 1.92274 1.92505 1.93392 1.93804 1.94117 1.94378 1.94999 1.97137 1.97754 1.98533 1.98996 1.99712 2.00259 2.01101 2.02595 2.03636 2.04202 2.04483 2.05444 2.06037 2.07605 2.08783 2.08996 2.09856 2.10296 2.11081 2.12440 2.12921 2.13533 2.14640 2.16247 2.16944 2.17334 2.17569 2.18901 2.19248 2.20730 2.21090 2.22218 2.23614 2.24411 2.26531 2.26970 2.28075 2.28546 2.29456 2.29735 2.31082 2.32071 2.33482 2.33791 2.34046 2.34945 2.36081 2.36522 2.36952 2.37574 2.37998 2.38352 2.39103 2.40952 2.41980 2.42340 2.42381 2.43568 2.45528 2.45926 2.46757 2.48579 2.49410 2.49846 2.52846 2.54652 2.55846 2.56538 2.57270 2.57595 2.57926 2.58855 2.59368 2.60253 2.61098 2.61339 2.61975 2.62744 2.63586 2.64610 2.65532 2.66014 2.66181 2.66882 2.66979 2.67179 2.67521 2.68167 2.69045 2.69695 2.69884 2.71018 2.71738 2.72032 2.73088 2.73878 2.74089 2.74449 2.74607 2.75232 2.76490 2.76914 2.77143 2.77676 2.78122 2.78541 2.78706 2.79702 2.80251 2.80843 2.81550 2.82621 2.83056 2.83865 2.84287 2.85182 2.85542 2.85822 2.86177 2.87625 2.87852 2.89509 2.90791 2.92656 2.93527 2.94864 2.97895 2.98264 2.98571 2.99227 3.00302 3.01244 3.02311 3.02988 3.03529 3.03674 3.04662 3.05595 3.05735 3.06752 3.07219 3.07832 3.08047 3.08750 3.08868 3.09814 3.10092 3.10249 3.11304 3.12409 3.12559 3.13397 3.13670 3.14289 3.14747 3.14764 3.15608 3.16499 3.16963 3.18206 3.18720 3.18855 3.20081 3.20666 3.21038 3.22232 3.22654 3.22784 3.24114 3.25478 3.25872 3.26443 3.27222 3.28060 3.28504 3.28928 3.29400 3.30325 3.31102 3.31590 3.32501 3.32602 3.33615 3.34414 3.34743 3.35302 3.35856 3.35965 3.36390 3.36934 3.37363 3.38097 3.38777 3.39163 3.39384 3.40924 3.41534 3.41992 3.42761 3.43385 3.43736 3.44470 3.45078 3.45619 3.46344 3.46680 3.47182 3.47870 3.49655 3.50075 3.50551 3.51265 3.51896 3.51999 3.52576 3.53079 3.55746 3.56107 3.58086 3.58972 3.63604 3.63849 3.64636 3.65273 3.65682 3.66411 3.66985 3.68372 3.70377 3.71485 3.71952 3.72891 3.73469 3.73941 3.74694 3.75218 3.76204 3.77373 3.79679 3.81580 3.81991 3.82851 3.84045 3.86031 3.86610 3.89319 3.89946 3.92653 3.93293 3.97827 3.98779 3.99696 3.99988 4.00314 4.00992 4.01588 4.01841 4.02375 4.02783 4.02974 4.03355 4.04267 4.04602 4.05380 4.05639 4.06148 4.06833 4.07323 4.07903 4.08274 4.08410 4.09039 4.09236 4.09746 4.10356 4.10778 4.11304 4.11367 4.12006 4.12268 4.12769 4.13472 4.13769 4.14963 4.15710 4.15920 4.16250 4.16630 4.16706 4.17057 4.17324 4.18374 4.19081 4.19105 4.19790 4.20596 4.20960 4.21152 4.21768 4.21988 4.22545 4.23924 4.24795 4.25327 4.25895 4.26298 4.27046 4.29050 4.29239 4.30217 4.30638 4.31314 4.32610 4.36758 4.36936 4.37595 4.37841 4.38572 4.38609 4.41247 4.41675 4.43486 4.49117 4.50030 4.51082 4.52779 4.55455 4.55622 4.56248 4.57521 4.58216 4.58689 4.59505 4.59915 4.63721 4.64230 4.66730 4.67329 4.68162 4.69632 4.70086 4.70880 4.72737 4.73789 4.75488 4.76083 4.76803 4.80087 4.82145 4.83467 4.85518 4.85867 4.86002 4.86793 4.88232 4.88718 4.89681 4.90213 4.90554 4.91213 4.92905 4.93582 4.96251 4.98675 5.00299 5.00940 5.01360 5.03029 5.03386 5.06384 5.08469 5.09508 5.10117 5.11549 5.12039 5.12740 5.16982 5.17813 5.18392 5.18563 5.20428 5.22146 5.23833 5.24418 5.24544 5.27908 5.28658 5.31347 5.38914 5.41932 5.44325 5.45318 5.45508 5.47272 5.49734 5.50982 5.52689 5.52800 5.57855 5.59152 5.61642 5.61823 5.62523 5.62998 5.68871 5.77847 5.78405 5.78834 5.96336 6.03595 6.04526 6.07916 6.09933 6.16671 6.91057 6.99995 7.00965 7.74436 7.74959 7.75638 7.84348 7.85388 7.86117 7.92746 7.92973 7.93339 15.61115 22.09623 22.50881 22.53524 22.55441 22.56273 22.58118 22.66289 22.74149 22.84423 22.84799 22.87230 22.95828 22.96384 22.97207 23.06646 32.36685 32.45666 32.46868 32.72045 32.73894 32.79960 36.56728 37.75590 38.85225 59.04400 362.92870 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 Ir N N N N N N C C C C C C C C C B H Br Br Br Br Br Br Br Br Br C C C C C C H H H H H H 0.482126 0.135642 -0.450083 0.077431 -0.273499 0.116339 -0.411488 0.125586 -0.080321 0.013303 0.077574 -0.065667 0.012447 0.153754 -0.099721 0.010739 0.076937 -0.118166 0.046128 0.034209 0.034439 0.047251 0.041725 0.044963 0.027778 0.056827 0.090570 -0.034333 -0.189031 -0.109727 -0.166819 -0.079475 -0.177400 0.146767 0.113971 0.103588 0.104480 0.101552 -0.020397 -0.00000 -0.1896 -1.3551 0.8514 1.6115 -312.9219 -314.1786 -278.7469 -20.4184 5.4949 -22.7948 -10.9728 -12.2294 23.2022 -20.4184 5.4949 -22.7948 -15926.6852 -2022.8585 -12242.3738 -5359.9172 -969.0388 -4374.3968 -4981.9760 -1036.4354 -4420.4771 -364.0184 -554273.7788 -21627.7202 -357687.4098 -38169.3638 -226180.3383 -34171.6017 -28601.0595 -214260.9904 -34122.6271 -96787.0475 -152820.5355 -67332.4355 -15200.1370 -75725.6031 -17343.0762 GINC-C11-4 INGALSC 2022-06-13T00:00:00.000 0 TpBr3Ir-H-phen 0 1 Version=ES64L-G16RevC.01 HF=-24199.8941822 RMSD=5.757e-09 Dipole=-0.0745939,-0.5331227,0.3349564 Quadrupole=-8.1579888,-9.092289,17.2502778,-15.1805759,4.0853531,-16.9473418 PG=Unknown 0 17.5558344829 3.0257639689 12.5943384002 0 17.6977819494 2.2975545964 15.6085868388 0 18.1777472261 3.2414044343 14.769008898 0 15.6638926318 1.6128006598 14.2638817059 0 15.7777290563 2.3728741135 13.1409140722 0 17.8101468439 0.3121430399 14.0389989993 0 18.2181498446 0.8915844 12.8853200696 0 18.8419525544 4.123269935 15.5042452176 0 18.7973563891 3.7662773664 16.8652870209 0 18.0547532561 2.5930132867 16.8779759941 0 14.5511002103 2.5484826276 12.6299830233 0 13.6098099865 1.8982362865 13.4464290348 0 14.3594375591 1.3220291169 14.4607203551 0 18.9273067201 -0.0108010783 12.2223861499 0 19.0020896721 -1.2157231432 12.9441961065 0 18.2711432308 -0.957388534 14.0958933683 0 16.916736046 1.0952315212 15.0349969248 0 16.5635478137 0.3693180467 15.9215064039 0 11.7705358994 1.8224284117 13.2107632485 0 19.5577484175 4.6528943491 18.3088854592 0 19.8730976845 -2.7849123211 12.4676681517 0 17.5909397689 1.5579212249 18.3484085027 0 19.7159559599 5.5880762351 14.7599087471 0 17.9523706522 -2.1120231192 15.5147988022 0 19.685760567 0.3504398327 10.564563511 0 13.7309542232 0.3112017605 15.8836128276 0 14.1775372869 3.4796526034 11.0756921593 0 16.2052584483 5.539544838 13.527949181 0 16.9684182119 4.9501845033 12.5052237279 0 17.4295053977 5.7830485363 11.4722053122 0 17.1886678698 7.1575586967 11.4921087049 0 16.4439255213 7.7259176677 12.5237236962 0 15.9433365035 6.9075882624 13.5361991217 0 15.8207387631 4.9207270322 14.3503837401 0 17.9927200126 5.3552888906 10.632300844 0 17.574692581 7.7880921044 10.6839996208 0 16.2455912877 8.8020870925 12.5344858836 0 15.3505967543 7.3421678497 14.3481497589 0 17.088328716 2.8430529048 11.0954114164