Gaussian 16 GINC-IRENE3787 ZOUBRITL Me_bicyclo-H+ DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 216.9888999999999 1 1 AuxInfo=1/0/N:12,16,1,6,30,35,24,27,26,29,2,5,22,23,3,4,21,11/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,18.4/rA:43nC3C3C3C3C3C3HHHHN4CHHHCHHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s11;s3;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s26;s26;s26s29;s27;s27;s29;s29;s30;s30;s35;s35;/rC:-.7096,1.1675,.9704;.6732,1.0951,.8793;1.4488,2.1599,.3925;.7355,3.309,.036;-.6401,3.4219,.1428;-1.3684,2.3335,.6045;-1.2725,.3186,1.339;1.1699,.1814,1.1845;-1.157,4.336,-.1244;-2.4459,2.4062,.6855;1.4971,4.5018,-.4091;1.0326,5.0663,-1.7132;.0575,5.5273,-1.578;1.754,5.815,-2.037;.9705,4.2562,-2.4366;1.5744,5.546,.6602;2.2209,6.3509,.3148;.5719,5.923,.8511;1.9774,5.0869,1.5605;2.45,4.1714,-.5709;3.009,1.928,.2394;4.0627,2.2225,1.3642;3.6859,1.3639,-1.0639;5.0352,3.2996,.8198;3.6034,2.6187,2.2746;4.7343,.8726,1.7247;4.659,2.4509,-1.5881;2.9731,1.1503,-1.8696;4.3636,.0219,-.6836;5.6573,2.9926,-.5522;5.8351,3.4756,1.5495;4.4789,4.243,.7484;3.9836,.253,2.2319;5.5312,1.0428,2.459;5.3004,.0815,.5341;5.2086,2.066,-2.4562;4.0538,3.2881,-1.9597;3.568,-.7055,-.4758;4.9144,-.3703,-1.5476;6.1091,3.9088,-.947;6.4829,2.2892,-.4346;6.263,.5004,.2373;5.5154,-.9415,.8609; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_bicyclo-H+.log NProcShared=64 Mem=60GB Chk=Me_bicyclo-H+_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_bicyclo-H+ DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 29 29 29 30 30 35 35 2 6 7 3 8 4 21 5 11 6 9 10 12 16 20 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 30 36 37 35 38 39 40 41 42 43 1.3877 1.3883 1.0832 1.4044 1.0838 1.3987 1.5848 1.3843 1.4836 1.3886 1.0836 1.083 1.495 1.4966 1.0214 1.087 1.089 1.0878 1.0887 1.0879 1.088 1.569 1.5733 1.5499 1.094 1.5503 1.5502 1.0967 1.5507 1.5374 1.097 1.0975 1.0975 1.097 1.5374 1.5373 1.0971 1.0979 1.5376 1.0979 1.0971 1.0952 1.091 1.0909 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 3 3 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 22 22 22 33 33 34 23 23 23 30 30 36 23 23 23 35 35 38 24 24 24 27 27 40 26 26 26 29 29 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 35 35 35 35 35 35 6 7 7 3 8 8 4 21 21 5 11 11 6 9 9 5 10 10 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 30 36 37 36 37 37 35 38 39 38 39 39 27 40 41 40 41 41 29 42 43 42 43 43 119.9598 119.9506 120.0849 122.2427 118.8303 118.9237 115.4411 117.7933 126.7027 123.6495 118.3711 117.8859 118.8726 121.5882 119.5392 119.806 120.5848 119.6061 113.9391 111.9035 105.4504 112.0801 105.8951 106.8969 109.2879 108.2433 108.4609 109.8567 110.3246 110.6179 108.6499 108.6384 108.4225 110.2887 110.7641 110.0172 124.3626 123.7823 111.8542 107.458 112.4975 107.1053 107.7023 114.5196 107.6782 107.3839 113.502 107.1654 107.2248 114.5461 107.1965 115.3771 109.5993 107.5872 109.3008 108.5854 105.9612 107.6247 109.5877 115.3109 105.9661 108.6193 109.3087 115.2672 109.6341 107.6461 109.3572 108.5052 106.0126 115.2759 107.6454 109.6133 108.5006 109.3675 106.0196 114.1367 108.7563 109.8017 108.6473 109.6935 105.4299 114.1327 109.7572 108.7753 109.6926 108.6495 105.4619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 7 7 2 2 7 7 1 1 8 8 2 2 21 21 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 20 20 20 4 4 4 12 12 12 20 20 20 3 3 3 23 23 23 3 3 3 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 24 24 24 25 25 25 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 28 28 28 22 22 22 31 31 31 32 32 32 22 22 22 33 33 33 34 34 34 23 23 23 36 36 36 37 37 37 23 23 23 38 38 38 39 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 21 21 21 21 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 3 8 3 8 5 10 5 10 4 21 4 21 5 11 5 11 22 23 22 23 6 9 6 9 12 16 20 12 16 20 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 30 36 37 30 36 37 30 36 37 35 38 39 35 38 39 35 38 39 27 40 41 27 40 41 27 40 41 29 42 43 29 42 43 29 42 43 24 40 41 24 40 41 24 40 41 26 42 43 26 42 43 26 42 43 -1.6171 179.0476 179.1655 -0.1698 0.2702 -179.083 179.4866 0.1334 1.462 -175.8498 -179.2034 3.4849 -0.0203 176.3842 177.0133 -6.5822 -90.1189 89.504 92.9093 -87.4678 -1.2484 178.7417 -177.6692 2.3209 128.2732 -103.2803 12.5774 -55.1128 73.3337 -170.8086 1.1062 -179.5342 -178.8841 0.4754 70.2925 -170.086 -50.0247 -58.064 61.5575 -178.3812 -174.2725 -54.651 65.4103 174.6238 -65.3723 54.1729 -55.9525 64.0514 -176.4035 59.649 179.653 -60.8019 -118.9088 -0.5325 117.5896 61.4289 179.8052 -62.0727 118.7841 0.4571 -117.6905 -61.5513 -179.8783 61.9741 -51.7152 -175.5793 69.6444 -173.144 62.9919 -51.7844 67.1234 -56.7407 -171.517 -69.2354 175.9684 52.1523 171.7275 56.9313 -66.8848 51.9815 -62.8147 173.3692 51.8816 175.7672 -69.3461 174.195 -61.9195 52.9672 -66.9973 56.8882 171.7749 -51.8339 69.3933 -175.7229 67.168 -171.6048 -56.7211 -174.0083 -52.7812 62.1026 44.2193 165.6982 -79.4101 168.24 -70.2811 44.6107 -76.5997 44.8792 159.771 -44.426 79.1646 -165.919 76.4225 -159.9869 -45.0705 -168.3887 -44.7981 70.1183 -44.3353 -165.8744 79.3524 -168.3665 70.0944 -44.6788 76.4258 -45.1133 -159.8866 44.2748 -79.3507 165.8372 -76.4879 159.8866 45.0746 168.2931 44.6676 -70.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 64 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00231 0.00302 0.00341 0.00530 0.00569 0.00630 0.00911 0.01189 0.01617 0.01755 0.01965 0.02074 0.02203 0.02237 0.02271 0.02336 0.02378 0.02430 0.02459 0.02814 0.03412 0.03534 0.03751 0.03922 0.04092 0.04266 0.04426 0.04697 0.04725 0.04818 0.04928 0.05103 0.05151 0.05253 0.05441 0.05616 0.05871 0.05958 0.06034 0.06247 0.06546 0.07098 0.07124 0.07456 0.08022 0.08469 0.08588 0.08680 0.08709 0.08883 0.09139 0.09642 0.09960 0.12167 0.12255 0.13686 0.14026 0.14864 0.15663 0.15877 0.15919 0.16020 0.16149 0.16368 0.16487 0.17076 0.17471 0.17990 0.18573 0.19531 0.20364 0.21288 0.21994 0.22631 0.23191 0.24136 0.25039 0.25204 0.25530 0.25666 0.26046 0.27302 0.28033 0.28319 0.28561 0.29233 0.30907 0.32956 0.33166 0.33621 0.33841 0.33931 0.34014 0.34027 0.34085 0.34120 0.34186 0.34237 0.34241 0.34409 0.34665 0.34739 0.34951 0.35126 0.35217 0.35370 0.35575 0.35608 0.35617 0.35784 0.35958 0.36447 0.37005 0.39299 0.40121 0.43413 0.44722 0.45403 0.46833 0.47851 0.49508 0.65838 -6.55092707e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.62786 2.62906 2.04889 2.65456 2.05154 2.64515 2.97201 2.61891 2.80286 2.63083 2.05002 2.04883 2.82635 2.82834 1.93656 2.05707 2.06012 2.05821 2.05889 2.05788 2.05887 2.96082 2.99106 2.94063 2.07124 2.92846 2.93409 2.08320 2.94593 2.89970 2.07145 2.07998 2.07400 2.07234 2.90719 2.90833 2.07190 2.08250 2.89838 2.07646 2.07149 2.06950 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-0.00011 2.62787 2.62906 2.04889 2.65456 2.05154 2.64516 2.97202 2.61890 2.80287 2.63084 2.05002 2.04883 2.82633 2.82838 1.93657 2.05706 2.06011 2.05821 2.05890 2.05789 2.05888 2.96085 2.99104 2.94060 2.07124 2.92847 2.93411 2.08319 2.94593 2.89971 2.07144 2.07999 2.07402 2.07234 2.90718 2.90830 2.07189 2.08249 2.89841 2.07645 2.07149 2.06950 2.06220 2.06300 2.06929 2.09367 2.09482 2.09457 2.12793 2.08075 2.07445 2.02098 2.06711 2.19431 2.15952 2.05063 2.07147 2.06836 2.12586 2.08896 2.09526 2.10212 2.08575 1.99164 1.95392 1.82737 1.96178 1.84664 1.86939 1.90797 1.88975 1.89337 1.91547 1.92716 1.92948 1.89937 1.89627 1.88853 1.92700 1.93059 1.92120 2.13913 2.20143 1.94251 1.82172 1.97071 1.92202 1.86588 2.00448 1.88054 1.92737 2.02240 1.81339 1.88249 1.99636 1.82279 2.00365 1.90568 1.89077 1.90858 1.90254 1.84602 1.87071 1.91501 2.01482 1.85198 1.89007 1.91369 2.01254 1.91085 1.89267 1.91721 1.88239 1.83993 2.00469 1.88649 1.89707 1.90449 1.91337 1.85145 1.98990 1.90218 1.90933 1.89586 1.91887 1.84172 1.98645 1.92873 1.89940 1.90939 1.89258 1.84126 -0.03375 3.11977 3.12478 -0.00488 0.01086 -3.12082 3.13551 0.00383 0.02482 -3.07675 -3.12866 0.05296 0.00640 3.08693 3.10463 -0.09802 -0.65833 2.46546 2.52766 -0.63174 -0.02806 3.11269 -3.10791 0.03284 2.24806 -1.78205 0.23729 -0.95141 1.30167 -2.96218 0.01887 -3.13254 -3.12190 0.00988 1.24701 -2.95004 -0.85544 -1.00211 1.08403 -3.10456 -3.03673 -0.95059 1.14401 3.06653 -1.11775 0.96785 -0.94803 1.15087 -3.04671 1.07292 -3.11136 -1.02576 -2.03511 -0.01506 2.08781 1.12191 -3.14123 -1.03836 2.13691 -0.00954 -1.99788 -1.02078 3.11595 1.12761 -1.04323 3.08997 1.08745 -3.13531 0.99790 -1.00463 1.06287 -1.08711 -3.08964 -1.31261 2.96697 0.79446 2.92054 0.91694 -1.25558 0.84371 -1.15990 2.95078 0.77332 2.94542 -1.33870 2.99928 -1.11181 0.88726 -1.26456 0.90753 2.90660 -1.03490 1.09579 3.09797 1.06757 -3.08493 -1.08274 3.12131 -1.03119 0.97099 0.85614 2.97734 -1.30028 3.00457 -1.15742 0.84815 -1.26814 0.85305 2.85862 -0.70537 1.45107 -2.81801 1.39115 -2.73559 -0.72149 -2.87857 -0.72213 1.29197 -0.69614 -2.82083 1.45512 -2.86491 1.29358 -0.71365 1.42145 -0.70324 -2.71047 0.85548 -1.31143 2.97193 -1.26543 2.85085 0.85102 2.99706 0.83015 -1.16968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001284 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.955778e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 29 29 29 30 30 35 35 2 6 7 3 8 4 21 5 11 6 9 10 12 16 20 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 30 36 37 35 38 39 40 41 42 43 1.3906 1.3912 1.0842 1.4047 1.0856 1.3998 1.5727 1.3859 1.4832 1.3922 1.0848 1.0842 1.4956 1.4967 1.0248 1.0886 1.0902 1.0892 1.0895 1.089 1.0895 1.5668 1.5828 1.5561 1.0961 1.5497 1.5527 1.1024 1.5589 1.5345 1.0962 1.1007 1.0975 1.0966 1.5384 1.539 1.0964 1.102 1.5338 1.0988 1.0962 1.0951 1.0913 1.0917 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 3 3 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 22 22 22 33 33 34 23 23 23 30 30 36 23 23 23 35 35 38 24 24 24 27 27 40 26 26 26 29 29 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 35 35 35 35 35 35 6 7 7 3 8 8 4 21 21 5 11 11 6 9 9 5 10 10 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 30 36 37 36 37 37 35 38 39 38 39 39 27 40 41 40 41 41 29 42 43 42 43 43 119.9591 120.0243 120.0094 121.9214 119.2176 118.8576 115.7931 118.4399 125.7226 123.7318 117.4937 118.6848 118.5083 121.8031 119.6886 120.0493 120.4427 119.5055 114.1109 111.9535 104.7001 112.4042 105.8023 107.1081 109.3175 108.2737 108.4808 109.7506 110.4195 110.5508 108.8229 108.6502 108.2043 110.4055 110.6176 110.0783 122.5646 126.1313 111.2976 104.3686 112.9142 110.1338 106.9079 114.8421 107.7487 110.4342 115.8713 103.8971 107.861 114.3806 104.4397 114.7992 109.1844 108.3345 109.3523 109.0121 105.7696 107.1866 109.7206 115.4419 106.1098 108.2915 109.6468 115.3087 109.4829 108.445 109.8466 107.8568 105.4171 114.8587 108.0888 108.6935 109.1211 109.6284 106.08 114.0161 108.9876 109.3927 108.6257 109.9419 105.5231 113.8147 110.5094 108.8268 109.3999 108.4364 105.497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 7 7 2 2 7 7 1 1 8 8 2 2 21 21 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 20 20 20 4 4 4 12 12 12 20 20 20 3 3 3 23 23 23 3 3 3 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 24 24 24 25 25 25 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 28 28 28 22 22 22 31 31 31 32 32 32 22 22 22 33 33 33 34 34 34 23 23 23 36 36 36 37 37 37 23 23 23 38 38 38 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 21 21 21 21 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 3 8 3 8 5 10 5 10 4 21 4 21 5 11 5 11 22 23 22 23 6 9 6 9 12 16 20 12 16 20 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 30 36 37 30 36 37 30 36 37 35 38 39 35 38 39 35 38 39 27 40 41 27 40 41 27 40 41 29 42 43 29 42 43 29 42 43 24 40 41 24 40 41 24 40 41 26 42 43 26 42 43 26 42 -1.9316 178.753 179.0388 -0.2766 0.617 -178.8095 179.6466 0.2202 1.427 -176.2863 -179.2552 3.0315 0.3566 176.8607 177.8797 -5.6161 -37.7058 141.2807 144.8304 -36.1831 -1.6003 178.3485 -178.0654 1.8834 128.7816 -102.123 13.5767 -54.5323 74.5631 -169.7371 1.082 -179.4862 -178.868 0.5638 71.455 -169.0165 -49.0069 -57.4133 62.1151 -177.8753 -173.9881 -54.4596 65.55 175.7198 -64.0268 55.4728 -54.2962 65.9572 -174.5432 61.4941 -178.2525 -58.7529 -116.5881 -0.8516 119.644 64.2905 -179.973 -59.4774 122.4307 -0.556 -114.4774 -58.4861 178.5272 64.6058 -59.7845 177.0359 62.2999 -179.6492 57.1712 -57.5648 60.8898 -62.2898 -177.0258 -75.2285 169.9739 45.4982 167.3205 52.5228 -71.9528 48.3283 -66.4693 169.0551 44.2918 168.7397 -76.7247 171.8301 -63.722 50.8135 -72.4684 51.9795 166.515 -59.3094 62.7717 177.4881 61.1553 -176.7636 -62.0472 178.8282 -59.0907 55.6256 49.0564 170.5958 -74.4956 172.146 -66.3145 48.594 -72.6602 48.8793 163.7879 -40.4035 83.1519 -161.4481 79.7214 -156.7232 -41.3232 -164.9175 -41.3621 74.0379 -39.872 -161.6115 83.3823 -164.1298 74.1307 -40.8755 81.4632 -40.2763 -155.2825 49.0248 -75.1311 170.2872 -72.4958 163.3483 48.7666 171.7263 47.5704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 5 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,30,35,24,27,26,29,2,5,22,23,3,4,21,11/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,18.4/rA:43nC3C3C3C3C3C3HHHHN4CHHHCHHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s11;s3;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s26;s26;s26s29;s27;s27;s29;s29;s30;s30;s35;s35;/rC:-.7096,1.1675,.9704;.6731,1.0951,.8793;1.4488,2.1599,.3925;.7355,3.309,.0361;-.6401,3.4219,.1428;-1.3684,2.3335,.6045;-1.2725,.3186,1.339;1.1699,.1814,1.1845;-1.1571,4.336,-.1244;-2.4459,2.4062,.6855;1.4971,4.5018,-.4091;1.0326,5.0662,-1.7132;.0575,5.5273,-1.578;1.754,5.815,-2.037;.9705,4.2562,-2.4366;1.5744,5.546,.6602;2.2209,6.3509,.3148;.5719,5.923,.8511;1.9774,5.087,1.5605;2.45,4.1714,-.5709;3.009,1.928,.2394;4.0627,2.2225,1.3642;3.6859,1.3639,-1.0639;5.0352,3.2996,.8198;3.6034,2.6187,2.2746;4.7342,.8726,1.7246;4.659,2.4509,-1.5881;2.9731,1.1503,-1.8696;4.3636,.0219,-.6836;5.6573,2.9926,-.5522;5.8351,3.4756,1.5495;4.4789,4.243,.7484;3.9837,.253,2.2319;5.5312,1.0428,2.459;5.3004,.0815,.5341;5.2086,2.066,-2.4562;4.0538,3.2881,-1.9597;3.568,-.7055,-.4758;4.9144,-.3703,-1.5476;6.1091,3.9088,-.947;6.483,2.2892,-.4346;6.263,.5004,.2373;5.5154,-.9415,.8609; 0.000000 1.387662 0.000000 2.444905 1.404443 0.000000 2.747265 2.369939 1.398712 0.000000 2.402543 2.771536 2.453285 1.384334 0.000000 1.388299 2.403566 2.830488 2.387708 1.388637 0.000000 1.083190 2.144706 3.419299 3.830433 3.385462 2.146701 0.000000 2.133234 1.083800 2.149285 3.359999 3.855139 3.377956 2.451101 0.000000 3.382077 3.854994 3.434119 2.159192 1.083611 2.141555 4.277216 4.938486 0.000000 2.151803 3.388981 3.913465 3.370173 2.141755 1.082990 2.482329 4.274640 2.457924 0.000000 4.229726 3.734302 2.475798 1.483598 2.457360 3.733697 5.312819 4.616561 2.674547 4.597544 0.000000 5.043560 4.756131 3.613063 2.497215 2.991092 4.313315 6.096684 5.681319 2.802146 4.992966 1.495008 0.000000 5.107871 5.105068 4.142183 2.825829 2.807176 4.122707 6.116182 6.119384 2.237627 4.596893 2.119029 1.087029 0.000000 6.059143 5.652502 4.399463 3.408046 4.026194 5.371037 7.125118 6.515860 3.784129 6.055686 2.107203 1.089000 1.780937 0.000000 4.895963 4.590900 3.553451 2.658254 3.153311 4.291313 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0.52936 0.30008 0.00365 0.00479 0.00373 0.52725 0.29774 0.00371 0.00500 0.00364 0.52917 0.28444 0.00761 0.00212 0.00231 1.99722 0.76653 0.85709 0.83270 0.82471 0.84036 0.46967 0.43771 0.42634 0.01180 0.00715 0.01072 0.00867 0.00925 1.99642 0.65928 0.72875 0.76731 0.59427 0.60810 0.33299 0.37799 0.16038 0.01080 0.00983 0.00585 0.00618 0.00631 0.52263 0.26756 0.00627 0.00337 0.00148 0.52252 0.26678 0.00364 0.00342 0.00396 0.52097 0.25897 0.00219 0.00668 0.00214 1.99646 0.66069 0.76022 0.59215 0.73520 0.60597 0.37569 0.15650 0.33383 0.00601 0.00712 0.00928 0.00939 0.00732 0.52301 0.26790 0.00358 0.00354 0.00390 0.52156 0.26624 0.00612 0.00259 0.00231 0.52163 0.26443 0.00345 0.00139 0.00618 0.49097 0.12935 0.01324 0.00668 0.00425 1.99733 0.56915 0.62304 0.15364 0.64592 0.31454 0.09023 0.09412 0.13348 0.01383 0.01662 0.00629 0.00866 0.00764 1.99737 0.64075 0.70520 0.66417 0.72764 0.58706 0.31183 0.24316 0.30048 0.00798 0.00766 0.00394 0.00645 0.00791 1.99742 0.63808 0.68761 0.66724 0.73067 0.61731 0.31280 0.28027 0.28818 0.00653 0.00905 0.00404 0.00695 0.00766 1.99691 0.64751 0.68513 0.68909 0.70008 0.59574 0.31018 0.29002 0.29770 0.00740 0.01133 0.00433 0.00531 0.01003 0.53061 0.34693 0.00359 0.00208 0.00626 1.99686 0.64797 0.70228 0.68151 0.69406 0.58795 0.33253 0.27521 0.27931 0.00811 0.00954 0.00552 0.00487 0.00998 1.99687 0.64824 0.68096 0.68364 0.70751 0.58876 0.28870 0.28469 0.31917 0.00882 0.01115 0.00267 0.00637 0.00910 0.53443 0.36328 0.00389 0.00242 0.00579 1.99695 0.64867 0.69888 0.66777 0.70708 0.59425 0.32077 0.25516 0.32172 0.00957 0.00766 0.00479 0.00617 0.01018 1.99685 0.64716 0.69705 0.71893 0.67714 0.57877 0.28352 0.35672 0.23065 0.01042 0.00889 0.00354 0.00268 0.01150 0.52726 0.32334 0.00411 0.00231 0.00478 0.53002 0.34780 0.00327 0.00529 0.00257 0.53026 0.33742 0.00429 0.00446 0.00243 0.52817 0.33174 0.00482 0.00229 0.00407 1.99685 0.64731 0.70104 0.71240 0.67997 0.57926 0.29669 0.34037 0.23591 0.01043 0.00759 0.00487 0.00914 0.00513 0.52708 0.32235 0.00364 0.00227 0.00523 0.53224 0.36231 0.00274 0.00607 0.00239 0.52905 0.33228 0.00508 0.00374 0.00230 0.52778 0.32496 0.00314 0.00215 0.00589 0.52940 0.32710 0.00336 0.00568 0.00216 0.53049 0.32434 0.00457 0.00490 0.00217 0.53158 0.33118 0.00613 0.00329 0.00219 0.52909 0.32433 0.00231 0.00665 0.00224 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C C H H H H N C H H H C H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.097222 -0.179094 0.040083 0.105104 -0.103318 -0.136866 0.170267 0.158387 0.162661 0.174345 -0.499924 -0.264462 0.198690 0.199693 0.209046 -0.255847 0.198065 0.201171 0.202922 0.355517 0.325514 -0.211603 -0.253799 -0.250773 0.110534 -0.235679 -0.236644 0.090197 -0.249623 -0.223840 0.138191 0.111061 0.121132 0.128897 -0.226948 0.139442 0.094260 0.127551 0.136086 0.132292 0.133523 0.125642 0.135372 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.412207 -0.405990 -0.402651 -0.398035 -0.384135 -0.046475 -0.009411 0.037320 0.060485 0.103110 1.212692 1.192659 1.231079 1.335262 1.284657 1.163709 1.360233 1.275025 1.103989 1.317923 6.991292928627D+02 7.0847 17.7850 -2.7350 19.3386 -74.6678 -25.3594 -93.8597 22.3610 -5.5952 -18.6508 -10.0389 39.2696 -29.2307 22.3610 -5.5952 -18.6508 -714.7049 -400.9635 -72.8714 -173.0875 -183.9845 -17.1900 -264.5233 -228.2152 -108.2949 -21.9990 -7099.0815 -3490.4499 -1080.6387 -1460.0087 -88.8352 -1183.5549 -340.3030 -119.7450 -30.7416 -1892.1595 -1419.1029 -954.6750 9.7695 -126.2329 -521.5116 0 -704.0151288 6.796E-9 1.499E-5 -7.4636409,29.1959722,-21.7323314,16.6248892,-4.1598647,-13.8664397 C01 [X(C16H25B1N1)] -2.0831424 2.2215521 -1.361719 -0.000013225 -0.000020460 -0.000024478 0.000002305 -0.000025107 -0.000024794 0.000004196 -0.000004886 0.000000434 -0.000026516 -0.000002133 -0.000019837 0.000008084 -0.000015605 -0.000021772 -0.000004273 -0.000027819 -0.000015888 -0.000008377 -0.000031645 -0.000033036 -0.000005984 -0.000017162 -0.000015172 -0.000004243 -0.000015678 -0.000023263 -0.000010579 -0.000031287 -0.000037068 -0.000006199 -0.000015393 -0.000012055 0.000014829 0.000000318 -0.000004240 0.000002396 -0.000004684 -0.000014945 0.000005464 0.000003580 0.000005158 0.000005803 0.000001037 -0.000011788 -0.000015733 -0.000006637 -0.000009201 0.000007056 0.000016342 0.000008515 -0.000021135 -0.000012746 0.000002522 -0.000009520 -0.000003702 0.000014257 0.000005987 0.000003638 -0.000000714 -0.000008723 0.000000183 0.000003090 0.000017781 0.000011667 0.000004880 -0.000007636 0.000001165 0.000007520 -0.000020074 -0.000014464 0.000021968 -0.000008516 -0.000005925 0.000004749 -0.000000416 0.000001315 -0.000005960 0.000010632 0.000021914 0.000010924 0.000029687 0.000002750 -0.000003111 0.000011682 0.000013658 -0.000009147 0.000001231 0.000013880 0.000023370 -0.000018270 0.000011715 0.000020217 -0.000022205 0.000012899 0.000012315 -0.000006138 0.000003094 -0.000001643 0.000000933 0.000003059 0.000007831 0.000012615 0.000010933 0.000013439 0.000008918 0.000018748 0.000022705 -0.000007399 0.000004909 0.000038015 0.000024590 0.000009062 -0.000003945 0.000025385 0.000019407 0.000003474 -0.000011471 0.000016521 0.000029215 0.000002071 0.000020220 0.000021243 0.000013227 0.000018756 0.000013814 0.000021758 0.000014564 0.000002398 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,30,35,24,27,26,29,2,5,22,23,3,4,21,11/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,18.4/rA:43nC3C3C3C3C3C3HHHHN4CHHHCHHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s11;s3;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s26;s26;s26s29;s27;s27;s29;s29;s30;s30;s35;s35;/rC:-.5266,1.6165,1.848;.8413,1.5093,1.6215;1.5026,2.3106,.6761;.7042,3.2417,.0017;-.6538,3.3988,.2292;-1.273,2.5654,1.1567;-1.0084,.9716,2.5743;1.4156,.7785,2.1824;-1.2379,4.1491,-.2931;-2.3364,2.6687,1.3411;1.3765,4.1559,-.9533;.7444,4.1968,-2.3081;-.2089,4.7186,-2.2451;1.4137,4.7325,-2.9816;.5957,3.1737,-2.6508;1.5748,5.522,-.3748;2.1376,6.1264,-1.0855;.5982,5.9663,-.1883;2.1238,5.4192,.5606;2.3069,3.7492,-1.0916;3.0345,2.0604,.4228;4.0305,1.691,1.5745;3.7705,2.1176,-.9773;5.0296,2.8832,1.6183;3.5476,1.6435,2.5574;4.6766,.3098,1.2985;4.9215,3.1591,-.9425;3.133,2.3472,-1.8469;4.238,.6495,-1.2149;5.8062,3.1202,.3163;5.7377,2.7297,2.4408;4.4689,3.7956,1.8725;3.9189,-.4528,1.5195;5.4972,.1372,2.0052;5.1776,.0901,-.1394;5.5436,3.0467,-1.8383;4.4821,4.167,-1.0156;3.3446,.0131,-1.2787;4.724,.5899,-2.1956;6.3482,4.0687,.3923;6.5744,2.3527,.2077;6.1727,.5204,-.2677;5.2993,-.9846,-.3109; Gaussian 16 GINC-IRENE3787 ZOUBRITL Me_bicyclo-H+ DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,30,35,24,27,26,29,2,5,22,23,3,4,21,11/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,18.4/rA:43nC3C3C3C3C3C3HHHHN4CHHHCHHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s11;s3;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s26;s26;s26s29;s27;s27;s29;s29;s30;s30;s35;s35;/rC:-.5266,1.6165,1.848;.8413,1.5093,1.6215;1.5026,2.3106,.6761;.7042,3.2417,.0017;-.6538,3.3988,.2292;-1.273,2.5654,1.1567;-1.0084,.9716,2.5743;1.4156,.7785,2.1824;-1.2379,4.1491,-.2931;-2.3364,2.6687,1.3411;1.3765,4.1559,-.9533;.7444,4.1968,-2.3081;-.2089,4.7186,-2.2451;1.4137,4.7325,-2.9816;.5957,3.1737,-2.6508;1.5748,5.522,-.3748;2.1376,6.1264,-1.0855;.5982,5.9663,-.1883;2.1238,5.4192,.5606;2.3069,3.7492,-1.0916;3.0345,2.0604,.4228;4.0305,1.691,1.5745;3.7705,2.1176,-.9773;5.0296,2.8832,1.6183;3.5476,1.6435,2.5574;4.6767,.3098,1.2985;4.9215,3.1591,-.9425;3.133,2.3472,-1.8469;4.238,.6495,-1.2149;5.8062,3.1202,.3163;5.7377,2.7297,2.4408;4.4689,3.7956,1.8725;3.9189,-.4528,1.5195;5.4972,.1372,2.0052;5.1776,.0901,-.1394;5.5436,3.0467,-1.8383;4.4821,4.167,-1.0156;3.3446,.0131,-1.2787;4.724,.5899,-2.1956;6.3482,4.0687,.3923;6.5744,2.3527,.2077;6.1727,.5204,-.2677;5.2993,-.9846,-.3109; Me_bicyclo-H+ DZ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 29 29 29 30 30 35 35 2 6 7 3 8 4 21 5 11 6 9 10 12 16 20 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 30 36 37 35 38 39 40 41 42 43 1.3906 1.3912 1.0842 1.4047 1.0856 1.3998 1.5727 1.3859 1.4832 1.3922 1.0848 1.0842 1.4956 1.4967 1.0248 1.0886 1.0902 1.0892 1.0895 1.089 1.0895 1.5668 1.5828 1.5561 1.0961 1.5497 1.5527 1.1024 1.5589 1.5345 1.0962 1.1007 1.0975 1.0966 1.5384 1.539 1.0964 1.102 1.5338 1.0988 1.0962 1.0951 1.0913 1.0917 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 3 3 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 22 22 22 33 33 34 23 23 23 30 30 36 23 23 23 35 35 38 24 24 24 27 27 40 26 26 26 29 29 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 35 35 35 35 35 35 6 7 7 3 8 8 4 21 21 5 11 11 6 9 9 5 10 10 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 30 36 37 36 37 37 35 38 39 38 39 39 27 40 41 40 41 41 29 42 43 42 43 43 119.9591 120.0243 120.0094 121.9214 119.2176 118.8576 115.7931 118.4399 125.7226 123.7318 117.4937 118.6848 118.5083 121.8031 119.6886 120.0493 120.4427 119.5055 114.1109 111.9535 104.7001 112.4042 105.8023 107.1081 109.3175 108.2737 108.4808 109.7506 110.4195 110.5508 108.8229 108.6502 108.2043 110.4055 110.6176 110.0783 122.5646 126.1313 111.2976 104.3686 112.9142 110.1338 106.9079 114.8421 107.7487 110.4342 115.8713 103.8971 107.861 114.3806 104.4397 114.7992 109.1844 108.3345 109.3523 109.0121 105.7696 107.1866 109.7206 115.4419 106.1098 108.2915 109.6468 115.3087 109.4829 108.445 109.8466 107.8568 105.4171 114.8587 108.0888 108.6935 109.1211 109.6284 106.08 114.0161 108.9876 109.3927 108.6257 109.9419 105.5231 113.8147 110.5094 108.8268 109.3999 108.4364 105.497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 7 7 2 2 7 7 1 1 8 8 2 2 21 21 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 20 20 20 4 4 4 12 12 12 20 20 20 3 3 3 23 23 23 3 3 3 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 24 24 24 25 25 25 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 28 28 28 22 22 22 31 31 31 32 32 32 22 22 22 33 33 33 34 34 34 23 23 23 36 36 36 37 37 37 23 23 23 38 38 38 39 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 21 21 21 21 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 3 8 3 8 5 10 5 10 4 21 4 21 5 11 5 11 22 23 22 23 6 9 6 9 12 16 20 12 16 20 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 30 36 37 30 36 37 30 36 37 35 38 39 35 38 39 35 38 39 27 40 41 27 40 41 27 40 41 29 42 43 29 42 43 29 42 43 24 40 41 24 40 41 24 40 41 26 42 43 26 42 43 26 42 43 -1.9316 178.753 179.0388 -0.2766 0.617 -178.8095 179.6466 0.2202 1.427 -176.2863 -179.2552 3.0315 0.3566 176.8607 177.8797 -5.6161 -37.7058 141.2807 144.8304 -36.1831 -1.6003 178.3485 -178.0654 1.8834 128.7816 -102.123 13.5767 -54.5323 74.5631 -169.7371 1.082 -179.4862 -178.868 0.5638 71.455 -169.0165 -49.0069 -57.4133 62.1151 -177.8753 -173.9881 -54.4596 65.55 175.7198 -64.0268 55.4728 -54.2962 65.9572 -174.5432 61.4941 -178.2525 -58.7529 -116.5881 -0.8516 119.644 64.2905 -179.973 -59.4774 122.4307 -0.556 -114.4774 -58.4861 178.5272 64.6058 -59.7845 177.0359 62.2999 -179.6492 57.1712 -57.5648 60.8898 -62.2898 -177.0258 -75.2285 169.9739 45.4982 167.3205 52.5228 -71.9528 48.3283 -66.4693 169.0551 44.2918 168.7397 -76.7247 171.8301 -63.722 50.8135 -72.4684 51.9795 166.515 -59.3094 62.7717 177.4881 61.1553 -176.7636 -62.0472 178.8282 -59.0907 55.6256 49.0564 170.5958 -74.4956 172.146 -66.3145 48.594 -72.6602 48.8793 163.7879 -40.4035 83.1519 -161.4481 79.7214 -156.7232 -41.3232 -164.9175 -41.3621 74.0379 -39.872 -161.6115 83.3823 -164.1298 74.1307 -40.8755 81.4632 -40.2763 -155.2825 49.0248 -75.1311 170.2872 -72.4958 163.3483 48.7666 171.7263 47.5704 -67.0114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00155 0.00288 0.00379 0.00473 0.00549 0.00743 0.00913 0.01318 0.01736 0.01760 0.01896 0.01929 0.02072 0.02143 0.02357 0.02537 0.02658 0.02673 0.02796 0.02863 0.03273 0.03465 0.03656 0.03763 0.03865 0.03888 0.03921 0.04136 0.04180 0.04266 0.04347 0.04648 0.04745 0.04804 0.04859 0.04906 0.04927 0.05045 0.05143 0.05225 0.06109 0.06183 0.06241 0.06704 0.07280 0.07365 0.07612 0.07735 0.07820 0.08175 0.08831 0.09295 0.09560 0.10405 0.10924 0.11366 0.11845 0.12536 0.12669 0.13298 0.13824 0.13994 0.14986 0.15230 0.16561 0.16905 0.17828 0.18071 0.18467 0.19218 0.19402 0.19477 0.19647 0.19832 0.20741 0.20854 0.22634 0.22693 0.23272 0.24591 0.24963 0.26185 0.26405 0.26718 0.27343 0.27916 0.28855 0.30106 0.31033 0.31869 0.32383 0.32430 0.32844 0.33035 0.33216 0.33585 0.33850 0.33912 0.33929 0.33941 0.33996 0.34280 0.34828 0.35089 0.35734 0.35796 0.35970 0.35994 0.36138 0.36155 0.36261 0.36709 0.36877 0.37036 0.37181 0.40200 0.42820 0.43588 0.47825 0.48981 0.52657 0.76869 Angle between quadratic step and forces= 73.32 degrees. 1 2 0.00072158 0.00000033 0.00000024 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.62786 2.62906 2.04889 2.65456 2.05154 2.64515 2.97201 2.61891 2.80286 2.63083 2.05002 2.04883 2.82635 2.82834 1.93656 2.05707 2.06012 2.05821 2.05889 2.05788 2.05887 2.96082 2.99106 2.94063 2.07124 2.92846 2.93409 2.08320 2.94593 2.89970 2.07145 2.07998 2.07400 2.07234 2.90719 2.90833 2.07190 2.08250 2.89838 2.07646 2.07149 2.06950 2.06221 2.06300 2.06928 2.09368 2.09482 2.09456 2.12793 2.08074 2.07446 2.02097 2.06717 2.19427 2.15953 2.05065 2.07144 2.06836 2.12587 2.08896 2.09526 2.10212 2.08577 1.99161 1.95396 1.82736 1.96182 1.84660 1.86939 1.90795 1.88973 1.89335 1.91551 1.92718 1.92947 1.89932 1.89630 1.88852 1.92694 1.93064 1.92123 2.13916 2.20141 1.94251 1.82158 1.97072 1.92220 1.86590 2.00437 1.88057 1.92744 2.02234 1.81335 1.88253 1.99632 1.82282 2.00362 1.90563 1.89079 1.90856 1.90262 1.84603 1.87076 1.91499 2.01484 1.85197 1.89004 1.91370 2.01252 1.91084 1.89272 1.91718 1.88246 1.83988 2.00466 1.88651 1.89706 1.90452 1.91338 1.85145 1.98996 1.90219 1.90926 1.89588 1.91885 1.84172 1.98644 1.92875 1.89939 1.90939 1.89257 1.84127 -0.03371 3.11983 3.12482 -0.00483 0.01077 -3.12081 3.13543 0.00384 0.02491 -3.07678 -3.12859 0.05291 0.00622 3.08680 3.10459 -0.09802 -0.65809 2.46581 2.52777 -0.63151 -0.02793 3.11277 -3.10783 0.03287 2.24766 -1.78238 0.23696 -0.95177 1.30137 -2.96247 0.01888 -3.13263 -3.12184 0.00984 1.24713 -2.94989 -0.85533 -1.00205 1.08411 -3.10451 -3.03666 -0.95050 1.14406 3.06689 -1.11748 0.96818 -0.94765 1.15117 -3.04635 1.07327 -3.11109 -1.02543 -2.03485 -0.01486 2.08818 1.12208 -3.14112 -1.03808 2.13682 -0.00970 -1.99801 -1.02077 3.11589 1.12758 -1.04344 3.08986 1.08734 -3.13547 0.99783 -1.00469 1.06273 -1.08716 -3.08968 -1.31299 2.96660 0.79409 2.92029 0.91670 -1.25581 0.84349 -1.16011 2.95057 0.77304 2.94506 -1.33910 2.99900 -1.11216 0.88686 -1.26481 0.90721 2.90624 -1.03514 1.09557 3.09775 1.06736 -3.08511 -1.08293 3.12114 -1.03133 0.97085 0.85619 2.97746 -1.30019 3.00451 -1.15741 0.84813 -1.26816 0.85310 2.85864 -0.70517 1.45128 -2.81780 1.39140 -2.73534 -0.72123 -2.87835 -0.72190 1.29220 -0.69590 -2.82065 1.45530 -2.86461 1.29382 -0.71341 1.42180 -0.70295 -2.71019 0.85564 -1.31128 2.97207 -1.26529 2.85097 0.85114 2.99719 0.83026 -1.16957 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 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 -0.00001 0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 -0.00001 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 0.00001 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 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field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 9.08D+01 3.38D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 5.27D+00 4.41D-01. 129 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 8.62D-02 6.84D-02. 129 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 6.81D-04 2.43D-03. 129 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.49D-06 1.46D-04. 129 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.48D-08 8.43D-06. 101 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 6.76D-11 6.12D-07. 6 vectors produced by pass 7 Test12= 2.05D-14 1.00D-09 XBig12= 2.74D-13 3.78D-08. 3 vectors produced by pass 8 Test12= 2.05D-14 1.00D-09 XBig12= 1.15D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 884 with 132 vectors. Isotropic polarizability for W= 0.000000 199.13 Bohr**3. 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3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 H 1S 2S 3PX 3PY 3PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 H 1S 2S 3PX 3PY 3PZ 43 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68328 0.75249 0.66098 0.64694 0.49219 0.19274 0.30807 0.32936 0.00446 0.00815 0.00513 0.00805 0.00882 1.99659 0.68428 0.75628 0.65546 0.63433 0.52902 0.22379 0.34069 0.32266 0.00507 0.00906 0.00516 0.00763 0.00907 1.99720 0.67224 0.78283 0.65052 0.64280 0.53063 0.13640 0.27508 0.24060 0.00618 0.00860 0.00487 0.00587 0.00610 1.99666 0.68118 0.75339 0.66152 0.62102 0.43429 0.16989 0.25238 0.27280 0.00656 0.01243 0.00896 0.01114 0.01268 1.99652 0.67920 0.73972 0.67526 0.66162 0.46843 0.17530 0.33790 0.33539 0.00514 0.00764 0.00502 0.00793 0.00824 1.99654 0.68492 0.75258 0.65965 0.64283 0.51207 0.29721 0.26808 0.28787 0.00692 0.00631 0.00564 0.00935 0.00690 0.52930 0.28845 0.00297 0.00420 0.00481 0.52936 0.30008 0.00365 0.00479 0.00373 0.52725 0.29774 0.00371 0.00500 0.00364 0.52917 0.28444 0.00761 0.00212 0.00231 1.99722 0.76653 0.85709 0.83270 0.82471 0.84036 0.46967 0.43771 0.42634 0.01180 0.00715 0.01072 0.00867 0.00925 1.99642 0.65928 0.72875 0.76731 0.59427 0.60810 0.33299 0.37799 0.16038 0.01080 0.00983 0.00585 0.00618 0.00631 0.52263 0.26756 0.00627 0.00337 0.00148 0.52252 0.26678 0.00364 0.00342 0.00396 0.52097 0.25897 0.00219 0.00668 0.00214 1.99646 0.66069 0.76022 0.59215 0.73520 0.60597 0.37569 0.15650 0.33383 0.00601 0.00712 0.00928 0.00939 0.00732 0.52301 0.26790 0.00358 0.00354 0.00390 0.52156 0.26624 0.00612 0.00259 0.00231 0.52163 0.26443 0.00345 0.00139 0.00618 0.49097 0.12935 0.01324 0.00668 0.00425 1.99733 0.56915 0.62304 0.15364 0.64592 0.31454 0.09023 0.09412 0.13348 0.01383 0.01662 0.00629 0.00866 0.00764 1.99737 0.64075 0.70520 0.66417 0.72764 0.58706 0.31183 0.24316 0.30048 0.00798 0.00766 0.00394 0.00645 0.00791 1.99742 0.63808 0.68761 0.66724 0.73067 0.61731 0.31280 0.28027 0.28818 0.00653 0.00905 0.00404 0.00695 0.00766 1.99691 0.64751 0.68513 0.68909 0.70008 0.59574 0.31018 0.29002 0.29770 0.00740 0.01133 0.00433 0.00531 0.01003 0.53061 0.34693 0.00359 0.00208 0.00626 1.99686 0.64797 0.70228 0.68151 0.69406 0.58795 0.33253 0.27521 0.27931 0.00811 0.00954 0.00552 0.00487 0.00998 1.99687 0.64824 0.68096 0.68364 0.70751 0.58876 0.28870 0.28469 0.31917 0.00882 0.01115 0.00267 0.00637 0.00910 0.53443 0.36328 0.00389 0.00242 0.00579 1.99695 0.64867 0.69888 0.66777 0.70708 0.59425 0.32077 0.25516 0.32172 0.00957 0.00766 0.00479 0.00617 0.01018 1.99685 0.64716 0.69705 0.71893 0.67714 0.57877 0.28352 0.35672 0.23065 0.01042 0.00889 0.00354 0.00268 0.01150 0.52726 0.32334 0.00411 0.00231 0.00478 0.53002 0.34780 0.00327 0.00529 0.00257 0.53026 0.33742 0.00429 0.00446 0.00243 0.52817 0.33174 0.00482 0.00229 0.00407 1.99685 0.64731 0.70104 0.71240 0.67997 0.57926 0.29669 0.34037 0.23591 0.01043 0.00759 0.00487 0.00914 0.00513 0.52708 0.32235 0.00364 0.00227 0.00523 0.53224 0.36231 0.00274 0.00607 0.00239 0.52905 0.33228 0.00508 0.00374 0.00230 0.52778 0.32496 0.00314 0.00215 0.00589 0.52940 0.32710 0.00336 0.00568 0.00216 0.53049 0.32434 0.00457 0.00490 0.00217 0.53158 0.33118 0.00613 0.00329 0.00219 0.52909 0.32433 0.00231 0.00665 0.00224 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C C H H H H N C H H H C H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.097222 -0.179095 0.040082 0.105104 -0.103318 -0.136865 0.170266 0.158387 0.162661 0.174345 -0.499925 -0.264462 0.198690 0.199693 0.209046 -0.255847 0.198065 0.201171 0.202922 0.355517 0.325514 -0.211603 -0.253800 -0.250773 0.110534 -0.235679 -0.236645 0.090197 -0.249623 -0.223840 0.138191 0.111061 0.121132 0.128897 -0.226948 0.139442 0.094260 0.127551 0.136086 0.132292 0.133523 0.125642 0.135372 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 21 22 23 24 26 27 29 30 35 C C C C C C N C C B C C C C C C C C 0.073045 -0.020708 0.040082 0.105104 0.059343 0.037480 -0.144408 0.342966 0.346311 0.325514 -0.101069 -0.163603 -0.001520 0.014350 -0.002942 0.014014 0.041975 0.034065 1.00000 235.485 -12.795 184.959 -12.216 -28.930 176.945 216.735 -8.638 184.630 -9.033 -26.358 179.030 -20.7878 -17.9530 -0.0006 -0.0005 0.0003 19.3064 29.6864 56.5684 90.3174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8079 54.9442 90.1519 104.0299 120.6392 141.7786 170.2106 185.1865 226.5745 240.0606 255.8219 274.1662 290.2455 310.4259 334.9741 346.5701 349.7094 382.8791 396.9917 461.7114 501.4418 512.2007 540.0622 563.8078 589.4988 609.8690 661.5814 695.7832 738.1633 770.8809 772.1225 789.8613 794.5937 797.8074 843.0518 862.4112 894.0419 904.6192 918.5672 927.2806 946.3357 950.0732 973.2513 1005.0550 1022.4973 1024.4818 1037.4492 1040.9577 1073.1040 1078.6637 1083.6234 1101.9282 1114.1440 1126.8389 1128.8399 1146.9840 1159.3575 1166.6552 1180.9480 1193.0578 1198.4369 1207.2046 1214.6900 1240.9028 1270.7326 1281.8753 1292.5229 1296.4991 1306.4386 1311.6712 1337.7640 1353.0743 1356.8543 1364.6625 1375.3357 1393.0618 1399.3193 1406.6113 1410.9353 1421.5298 1443.2233 1455.4124 1472.5889 1487.1395 1494.3170 1501.0524 1503.0256 1506.1988 1514.3796 1517.3543 1519.0099 1520.0609 1540.1715 1544.8958 1550.0038 1559.8166 1654.6483 1700.4038 2990.7026 3015.4519 3029.7865 3041.8470 3048.2326 3080.1362 3086.2995 3090.3438 3093.1020 3094.9217 3097.3888 3099.6182 3108.6557 3112.3948 3141.0172 3164.5935 3218.3456 3220.0913 3223.7858 3225.7561 3228.9724 3232.2474 3242.2385 3253.8541 3459.6624 3.4579 3.3110 3.2615 2.9357 2.7785 3.4619 2.8752 3.1750 2.2636 2.0084 1.7542 1.6034 1.2781 4.1003 2.4754 3.0987 3.0965 1.7449 2.9125 3.3538 2.1302 3.7531 3.9379 3.2219 4.3352 3.5507 4.2636 3.8161 1.6798 3.6483 3.7792 2.1156 3.0738 1.6225 2.8848 1.3969 1.9432 2.5735 1.4930 1.4456 2.9510 2.4316 3.6782 1.3816 2.0660 1.6344 1.8738 1.4753 2.0370 2.2346 1.2312 1.8756 2.1110 1.8791 2.0505 1.4671 1.5054 1.3675 1.3372 1.3711 1.9053 1.1636 1.5909 1.6884 1.3511 1.6660 1.6615 1.3951 1.3352 1.6978 1.2017 3.4665 1.6152 1.3536 1.5061 1.4791 1.3474 1.4532 1.4627 1.5234 1.2547 1.3008 1.1498 1.2181 1.0823 1.0850 1.0855 1.7957 1.0897 1.0434 1.1086 1.0661 1.5628 1.0740 1.2308 1.2126 5.5357 5.8951 1.0813 1.0720 1.0670 1.0649 1.0635 1.0849 1.0731 1.0866 1.0938 1.0884 1.0910 1.0956 1.0313 1.0318 1.1009 1.0924 1.1087 1.1084 1.0901 1.1042 1.1064 1.0974 1.0939 1.0991 1.0767 0.0016 0.0059 0.0156 0.0187 0.0238 0.0410 0.0491 0.0642 0.0685 0.0682 0.0676 0.0710 0.0634 0.2328 0.1637 0.2193 0.2231 0.1507 0.2704 0.4212 0.3156 0.5801 0.6767 0.6034 0.8876 0.7781 1.0995 1.0885 0.5393 1.2773 1.3275 0.7777 1.1434 0.6085 1.2080 0.6121 0.9151 1.2408 0.7422 0.7324 1.5571 1.2932 2.0527 0.8222 1.2727 1.0107 1.1883 0.9419 1.3820 1.5319 0.8518 1.3419 1.5439 1.4058 1.5395 1.1372 1.1922 1.0966 1.0987 1.1499 1.6123 0.9991 1.3830 1.5318 1.2854 1.6129 1.6354 1.3817 1.3427 1.7210 1.2671 3.7393 1.7520 1.4853 1.6785 1.6912 1.5545 1.6940 1.7156 1.8137 1.5398 1.6235 1.4691 1.5872 1.4239 1.4404 1.4448 2.4002 1.4724 1.4155 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Gaussian 16 GINC-IRENE3787 ZOUBRITL Me_bicyclo-H+ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,30,35,24,27,26,29,2,5,22,23,3,4,21,11/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,18.4/rA:43nC3C3C3C3C3C3HHHHN4CHHHCHHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s11;s3;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s26;s26;s26s29;s27;s27;s29;s29;s30;s30;s35;s35;/rC:-.5266,1.6165,1.848;.8413,1.5093,1.6215;1.5026,2.3106,.6761;.7042,3.2417,.0017;-.6538,3.3988,.2292;-1.273,2.5654,1.1567;-1.0084,.9716,2.5743;1.4156,.7785,2.1824;-1.2379,4.1491,-.2931;-2.3364,2.6687,1.3411;1.3765,4.1559,-.9533;.7444,4.1968,-2.3081;-.2089,4.7186,-2.2451;1.4137,4.7325,-2.9816;.5957,3.1737,-2.6508;1.5748,5.522,-.3748;2.1376,6.1264,-1.0855;.5982,5.9663,-.1883;2.1238,5.4192,.5606;2.3069,3.7492,-1.0916;3.0345,2.0604,.4228;4.0305,1.691,1.5745;3.7705,2.1176,-.9773;5.0296,2.8832,1.6183;3.5476,1.6435,2.5574;4.6767,.3098,1.2985;4.9215,3.1591,-.9425;3.133,2.3472,-1.8469;4.238,.6495,-1.2149;5.8062,3.1202,.3163;5.7377,2.7297,2.4408;4.4689,3.7956,1.8725;3.9189,-.4528,1.5195;5.4972,.1372,2.0052;5.1776,.0901,-.1394;5.5436,3.0467,-1.8383;4.4821,4.167,-1.0156;3.3446,.0131,-1.2787;4.724,.5899,-2.1956;6.3482,4.0687,.3923;6.5744,2.3527,.2077;6.1727,.5204,-.2677;5.2993,-.9846,-.3109; NProcShared=64 Mem=60GB OldChk=Me_bicyclo-H+_DZ.chk Chk=Me_bicyclo-H+.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_bicyclo-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_bicyclo-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00197 0.00290 0.00375 0.00476 0.00548 0.00747 0.00909 0.01325 0.01724 0.01760 0.01896 0.01924 0.02072 0.02159 0.02357 0.02541 0.02656 0.02672 0.02799 0.02863 0.03273 0.03473 0.03635 0.03762 0.03857 0.03884 0.03921 0.04127 0.04179 0.04280 0.04345 0.04647 0.04747 0.04802 0.04859 0.04908 0.04929 0.05034 0.05140 0.05223 0.06108 0.06182 0.06239 0.06706 0.07279 0.07366 0.07611 0.07731 0.07820 0.08173 0.08832 0.09295 0.09558 0.10406 0.10924 0.11365 0.11844 0.12536 0.12669 0.13305 0.13790 0.14001 0.14878 0.15225 0.16534 0.16954 0.17825 0.18086 0.18459 0.19211 0.19402 0.19477 0.19633 0.19766 0.20740 0.20838 0.22627 0.22707 0.23283 0.24587 0.24987 0.26183 0.26404 0.26715 0.27320 0.27915 0.28840 0.30038 0.30997 0.31850 0.32378 0.32418 0.32834 0.33034 0.33214 0.33581 0.33838 0.33897 0.33915 0.33931 0.33991 0.34128 0.34828 0.35049 0.35700 0.35785 0.35962 0.35997 0.36082 0.36140 0.36267 0.36708 0.36813 0.37030 0.37180 0.40198 0.42776 0.43583 0.47807 0.48974 0.51353 0.76805 -5.16594095e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.62313 2.62481 2.04687 2.65149 2.04915 2.64006 2.97128 2.61431 2.80066 2.62602 2.04764 2.04676 2.82345 2.82583 1.93383 2.05500 2.05835 2.05635 2.05724 2.05604 2.05722 2.95613 2.98582 2.93839 2.06849 2.92662 2.93217 2.08042 2.94389 2.89665 2.06927 2.07804 2.07216 2.07020 2.90429 2.90574 2.06982 2.08018 2.89526 2.07459 2.06933 2.06743 2.05950 2.06035 2.06716 2.09390 2.09485 2.09431 2.12699 2.08079 2.07536 2.02246 2.06642 2.19351 2.15757 2.05242 2.07172 2.07011 2.12470 2.08838 2.09468 2.10222 2.08625 1.99026 1.95498 1.82782 1.96067 1.84678 1.87048 1.90741 1.88849 1.89369 1.91634 1.92776 1.92946 1.89743 1.89588 1.88928 1.92675 1.93129 1.92227 2.13951 2.20129 1.94226 1.82261 1.97060 1.92215 1.86569 2.00437 1.87995 1.92738 2.02244 1.81506 1.88286 1.99520 1.82175 2.00297 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2.07536 2.02246 2.06642 2.19351 2.15757 2.05243 2.07172 2.07011 2.12469 2.08838 2.09468 2.10222 2.08625 1.99024 1.95501 1.82783 1.96066 1.84678 1.87048 1.90740 1.88847 1.89369 1.91634 1.92776 1.92948 1.89742 1.89588 1.88927 1.92674 1.93131 1.92228 2.13949 2.20132 1.94226 1.82261 1.97060 1.92214 1.86568 2.00438 1.87995 1.92735 2.02245 1.81509 1.88285 1.99520 1.82174 2.00297 1.90450 1.89021 1.91003 1.90351 1.84607 1.87120 1.91380 2.01481 1.85184 1.89031 1.91433 2.01279 1.90936 1.89391 1.91726 1.88222 1.84010 2.00401 1.88690 1.89594 1.90486 1.91441 1.85150 1.98954 1.90193 1.90979 1.89570 1.91908 1.84184 1.98597 1.92852 1.89910 1.91005 1.89285 1.84136 -0.03417 3.11822 3.12423 -0.00657 0.01129 -3.12085 3.13608 0.00394 0.02522 -3.07614 -3.12714 0.05469 0.00598 3.08853 3.10400 -0.09664 -0.65327 2.47032 2.53290 -0.62670 -0.02767 3.11373 -3.10960 0.03180 2.24693 -1.78501 0.23640 -0.95072 1.30053 -2.96124 0.01851 -3.13245 -3.12290 0.00933 1.24498 -2.95210 -0.85806 -1.00342 1.08269 -3.10646 -3.03884 -0.95273 1.14130 3.07390 -1.11207 0.97505 -0.94262 1.15459 -3.04148 1.07855 -3.10742 -1.02030 -2.03444 -0.01416 2.08798 1.12277 -3.14014 -1.03801 2.13691 -0.01007 -1.99824 -1.02097 3.11524 1.12707 -1.04340 3.08931 1.08765 -3.13571 0.99700 -1.00466 1.06342 -1.08706 -3.08872 -1.31221 2.96789 0.79552 2.91977 0.91668 -1.25568 0.84368 -1.15941 2.95141 0.77329 2.94442 -1.33961 2.99958 -1.11248 0.88667 -1.26599 0.90513 2.90428 -1.03430 1.09671 3.09858 1.06865 -3.08353 -1.08166 3.12154 -1.03064 0.97124 0.85524 2.97581 -1.30156 3.00275 -1.15986 0.84595 -1.26858 0.85199 2.85780 -0.70641 1.45038 -2.81888 1.39091 -2.73548 -0.72155 -2.87850 -0.72171 1.29222 -0.69567 -2.81969 1.45609 -2.86267 1.29650 -0.71090 1.42356 -0.70046 -2.70786 0.85495 -1.31185 2.97090 -1.26630 2.85009 0.84965 2.99535 0.82855 -1.17189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000732 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.622435e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 29 29 29 30 30 35 35 2 6 7 3 8 4 21 5 11 6 9 10 12 16 20 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 30 36 37 35 38 39 40 41 42 43 1.3881 1.389 1.0832 1.4031 1.0844 1.3971 1.5723 1.3834 1.482 1.3896 1.0836 1.0831 1.4941 1.4954 1.0233 1.0875 1.0892 1.0882 1.0886 1.088 1.0886 1.5643 1.58 1.5549 1.0946 1.5487 1.5516 1.1009 1.5578 1.5328 1.095 1.0997 1.0965 1.0955 1.5369 1.5377 1.0953 1.1008 1.5321 1.0978 1.095 1.094 1.0898 1.0903 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 3 3 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 22 22 22 33 33 34 23 23 23 30 30 36 23 23 23 35 35 38 24 24 24 27 27 40 26 26 26 29 29 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 35 35 35 35 35 35 6 7 7 3 8 8 4 21 21 5 11 11 6 9 9 5 10 10 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 30 36 37 36 37 37 35 38 39 38 39 39 27 40 41 40 41 41 29 42 43 42 43 43 119.9719 120.026 119.9951 121.8673 119.2205 118.9094 115.8785 118.3974 125.6789 123.6196 117.5953 118.7009 118.6088 121.7361 119.6551 120.0166 120.4481 119.5331 114.0336 112.0122 104.7266 112.3383 105.8126 107.1706 109.2863 108.2024 108.5005 109.7983 110.4523 110.5501 108.715 108.626 108.2475 110.3949 110.6548 110.1382 122.585 126.1247 111.2835 104.428 112.9073 110.1308 106.8959 114.842 107.7132 110.4306 115.8773 103.9954 107.8798 114.3167 104.3786 114.7617 109.1196 108.3015 109.436 109.0638 105.7715 107.2118 109.6529 115.4406 106.1027 108.3071 109.6827 115.3247 109.3982 108.5125 109.8507 107.8438 105.4299 114.8207 108.1115 108.6293 109.1407 109.6875 106.0831 113.993 108.9727 109.4222 108.6159 109.9551 105.5296 113.788 110.4962 108.8103 109.4375 108.4523 105.5023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 7 7 2 2 7 7 1 1 8 8 2 2 21 21 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 20 20 20 4 4 4 12 12 12 20 20 20 3 3 3 23 23 23 3 3 3 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 24 24 24 25 25 25 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 28 28 28 22 22 22 31 31 31 32 32 32 22 22 22 33 33 33 34 34 34 23 23 23 36 36 36 37 37 37 23 23 23 38 38 38 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 21 21 21 21 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 3 8 3 8 5 10 5 10 4 21 4 21 5 11 5 11 22 23 22 23 6 9 6 9 12 16 20 12 16 20 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 30 36 37 30 36 37 30 36 37 35 38 39 35 38 39 35 38 39 27 40 41 27 40 41 27 40 41 29 42 43 29 42 43 29 42 43 24 40 41 24 40 41 24 40 41 26 42 43 26 42 43 26 42 -1.9578 178.6608 179.0053 -0.3761 0.6463 -178.8116 179.6836 0.2257 1.4452 -176.248 -179.1715 3.1352 0.3425 176.9562 177.8443 -5.542 -37.4345 141.533 145.1206 -35.9118 -1.5853 178.4029 -178.1638 1.8244 128.7448 -102.2677 13.5498 -54.4698 74.5177 -169.6649 1.0609 -179.4762 -178.9275 0.5354 71.3328 -169.1413 -49.1622 -57.49 62.036 -177.985 -174.1116 -54.5856 65.3934 176.1127 -63.7243 55.8582 -54.0167 66.1463 -174.2712 61.7884 -178.0487 -58.4661 -116.5656 -0.8116 119.6319 64.3293 -179.9166 -59.4731 122.4387 -0.5751 -114.4882 -58.4949 178.4914 64.5782 -59.7833 177.0045 62.3178 -179.664 57.1238 -57.5629 60.9283 -62.2839 -176.9706 -75.1869 170.0446 45.5775 167.2882 52.5197 -71.9474 48.3365 -66.432 169.1009 44.3034 168.6997 -76.7579 171.8604 -63.7433 50.7991 -72.5382 51.8581 166.4004 -59.2636 62.8341 177.5329 61.2272 -176.6751 -61.9763 178.8498 -59.0525 55.6463 49.0015 170.5019 -74.5739 172.0441 -66.4555 48.4687 -72.6854 48.815 163.7392 -40.4726 83.1025 -161.5081 79.6954 -156.7295 -41.34 -164.9242 -41.3491 74.0403 -39.857 -161.5547 83.4296 -164.0166 74.2857 -40.73 81.5663 -40.1314 -155.1471 48.9863 -75.162 170.2215 -72.5524 163.2993 48.6828 171.6218 47.4736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 5 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0.000000 1.390603 0.000000 2.443936 1.404734 0.000000 2.750416 2.375652 1.399751 0.000000 2.411107 2.782837 2.456498 1.385870 0.000000 1.391240 2.408651 2.828443 2.387575 1.392176 0.000000 1.084227 2.148991 3.420720 3.834632 3.393620 2.149406 0.000000 2.141542 1.085630 2.150332 3.365864 3.868323 3.387325 2.463060 0.000000 3.391798 3.867457 3.439503 2.163812 1.084822 2.147328 4.286138 4.952821 0.000000 2.153960 3.394167 3.912626 3.371545 2.144855 1.084194 2.482849 4.284661 2.463465 0.000000 4.232931 3.731047 2.464974 1.483208 2.468565 3.741876 5.317106 4.608832 2.696541 4.611047 0.000000 5.054395 4.761765 3.610883 2.499849 3.004978 4.328536 6.108402 5.683386 2.827067 5.014311 1.495639 0.000000 5.145609 5.133526 4.154661 2.839554 2.839345 4.164186 6.156759 6.145443 2.278952 4.646401 2.121092 1.088552 0.000000 6.066225 5.648483 4.387739 3.409691 4.045065 5.388860 7.132944 6.503956 3.820945 6.083430 2.109006 1.090166 1.781978 0.000000 4.891146 4.591633 3.554635 2.655544 3.147422 4.284701 5.892699 5.456125 3.142017 4.978692 2.110910 1.089160 1.788438 1.791187 0.000000 4.960860 4.541521 3.379816 2.469786 3.136832 4.381462 6.006391 5.391294 3.131022 5.136476 1.496694 2.486643 2.706511 2.728458 3.413659 0.000000 6.003546 5.506889 4.250513 3.399758 4.118280 5.416666 7.061396 6.308768 3.991507 6.153105 2.116456 2.675649 2.972022 2.462139 3.680458 1.089515 0.000000 4.932840 4.816585 3.863899 2.733334 2.886881 4.108140 5.929631 5.762122 2.585538 4.671771 2.113862 2.765177 2.537513 3.160665 3.723236 1.088985 1.788933 0.000000 4.810637 4.249386 3.172158 2.658799 3.450622 4.476323 5.800540 4.966643 3.693670 5.297862 2.108547 3.409774 3.715439 3.677358 4.205950 1.089506 1.791660 1.785368 0.000000 4.606289 3.811283 2.416813 2.005366 3.260839 4.389933 5.669620 4.509810 3.655593 5.352138 1.024781 2.030241 2.932522 2.310186 2.385455 2.047601 2.383239 2.941290 2.356290 0.000000 3.861304 2.559489 1.572722 2.646394 3.928487 4.398692 4.707395 2.713002 4.809288 5.482714 3.005663 4.155389 4.970282 4.621399 4.078499 3.840597 4.428542 4.643875 3.482824 2.382190 0.000000 4.565819 3.194679 2.753355 3.992825 5.164221 5.391271 5.187171 2.835380 6.106245 6.445693 4.416928 5.670346 6.459747 6.070982 5.643518 4.950478 5.507408 5.759018 4.308457 3.783519 1.566800 0.000000 5.167067 3.962899 2.813237 3.409487 4.761544 5.494696 6.063448 4.162073 5.447932 6.555407 3.144321 3.905375 4.920204 4.050882 3.741039 4.095655 4.329958 5.049634 3.997172 2.194849 1.582803 2.600309 0.000000 5.703329 4.407861 3.695253 4.631520 5.873372 6.327438 6.405065 4.220003 6.673646 7.374283 4.645168 5.958636 6.762860 6.136250 6.161848 4.782411 5.117839 5.692647 3.999184 3.937797 2.467072 1.556115 2.984703 0.000000 4.135545 2.866689 2.857634 4.143750 5.114046 5.103917 4.605275 2.331100 6.107724 6.095198 4.832233 6.168519 6.828702 6.691458 6.178987 5.247156 5.945987 5.909664 4.502206 4.391803 2.234606 1.096054 3.573304 2.148236 0.000000 5.392846 4.031530 3.803261 5.104717 6.252959 6.364445 5.863887 3.411051 7.228799 7.399247 5.545639 6.601479 7.474160 6.966090 6.360244 6.291969 6.779593 7.130244 5.759106 4.812219 2.554970 1.549673 3.044415 2.617096 2.153693 0.000000 6.312555 5.093574 3.876681 4.322560 5.702206 6.567442 7.233046 5.265341 6.272246 7.624489 3.682525 4.515592 5.518189 4.351853 4.650939 4.135982 4.071307 5.209641 3.898038 2.684551 2.575268 3.047120 1.552652 2.577871 4.053863 3.633247 0.000000 5.251510 4.240730 3.004107 3.180652 4.444798 5.336830 6.212092 4.652465 4.976580 6.338842 2.674964 3.056078 4.117113 3.151753 2.787000 3.830742 3.981575 4.719560 4.031329 1.794033 2.289813 3.597507 1.102381 3.986412 4.479317 4.053011 2.162385 0.000000 5.746087 4.508031 3.717136 4.548347 5.794346 6.298119 6.479697 4.418632 6.563761 7.337112 4.533402 5.097489 6.115062 5.269644 4.658329 5.616029 5.867244 6.524604 5.511067 3.654092 2.474015 2.984717 1.558917 3.693566 3.961621 2.573838 2.615198 2.121917 0.000000 6.686628 5.380408 4.393791 5.113142 6.466606 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1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88464 0.23663 0.20336 0.19832 0.75746 0.53028 0.48239 0.47472 0.46563 0.17798 0.27507 0.29557 0.40147 0.06817 0.02483 0.03092 0.00750 0.01380 0.00784 0.01349 0.01531 1.10447 0.88462 0.23775 0.20113 0.19448 0.76045 0.53074 0.47771 0.46593 0.46819 0.20619 0.30466 0.27837 -0.13674 0.16510 0.08668 -0.02498 0.00846 0.01578 0.00750 0.01253 0.01542 1.10443 0.88460 0.24068 0.19853 0.19621 0.75189 0.55820 0.47677 0.47157 0.45773 0.20838 0.28803 0.25889 -0.41605 -0.04221 0.04999 -0.17222 0.01094 0.01512 0.00820 0.01112 0.01006 1.10451 0.88459 0.23675 0.20220 0.18752 0.75581 0.52854 0.48699 0.46641 0.42788 0.17131 0.23378 0.24708 -0.24983 -0.01869 -0.06549 0.17377 0.01127 0.02094 0.01398 0.01919 0.02180 1.10436 0.88465 0.23183 0.20815 0.20403 0.75293 0.51946 0.49003 0.48501 0.44552 0.15471 0.30545 0.29944 0.09156 -0.02434 0.10619 0.00119 0.00852 0.01312 0.00769 0.01321 0.01377 1.10444 0.88465 0.23437 0.20382 0.19791 0.76006 0.52906 0.48243 0.47403 0.45750 0.27345 0.23601 0.25142 0.16028 0.12759 -0.03115 -0.03913 0.01181 0.01037 0.00943 0.01586 0.01133 0.27095 0.48793 0.00388 -0.04895 0.00631 0.00850 0.00965 0.27195 0.48209 0.01198 -0.05028 0.00747 0.00957 0.00766 0.27077 0.48604 0.02395 -0.03504 0.00775 0.01014 0.00763 0.27090 0.48658 -0.00200 -0.05398 0.01477 0.00471 0.00508 1.09542 0.89594 0.27043 0.25876 0.25529 0.85971 0.62032 0.60799 0.60329 0.67478 0.42129 0.39279 0.37843 -0.37779 0.07249 -0.02830 -0.02156 0.00929 0.00584 0.00862 0.00699 0.00737 1.10439 0.88479 0.22337 0.23677 0.17637 0.74048 0.52986 0.55522 0.44292 0.54618 0.31283 0.35174 0.15546 0.10976 -0.01255 0.02043 -0.04872 0.01541 0.01397 0.00845 0.00859 0.00856 0.27074 0.46603 0.00797 0.00462 0.01201 0.00697 0.00313 0.26979 0.46844 -0.00625 -0.00417 0.00728 0.00703 0.00743 0.26934 0.46821 -0.02003 0.00663 0.00473 0.01288 0.00417 1.10440 0.88476 0.23450 0.17529 0.22585 0.74329 0.55079 0.44085 0.53428 0.53239 0.34835 0.14378 0.32789 0.09127 0.00718 -0.02695 0.00921 0.00850 0.00983 0.01320 0.01352 0.01030 0.27010 0.46874 -0.00359 0.00561 0.00723 0.00670 0.00787 0.27038 0.46394 -0.00517 -0.00169 0.01180 0.00497 0.00501 0.26940 0.47082 -0.02311 0.00084 0.00711 0.00291 0.01183 0.26338 0.38085 -0.05674 -0.03282 0.02301 0.01226 0.00791 1.13279 0.85327 0.20249 0.04518 0.21579 0.65524 0.40957 0.11781 0.43423 0.35740 0.05763 0.03077 0.05744 0.40166 0.21196 0.09460 0.04083 0.03047 0.03745 0.01310 0.01661 0.01718 1.10430 0.88492 0.21564 0.19850 0.22376 0.72028 0.51547 0.49434 0.52357 0.50120 0.34161 0.23827 0.35364 -0.46156 -0.05332 -0.07155 0.05255 0.01289 0.01221 0.00703 0.01116 0.01274 1.10434 0.88490 0.20959 0.19999 0.22478 0.71767 0.50132 0.49283 0.52427 0.53909 0.35168 0.32568 0.33590 -0.51824 -0.10439 0.01643 -0.00097 0.01063 0.01429 0.00708 0.01168 0.01248 1.10438 0.88492 0.20855 0.20959 0.21348 0.73378 0.50290 0.50439 0.51069 0.49913 0.30520 0.28161 0.29590 0.10342 0.05526 0.03004 -0.03063 0.01133 0.01710 0.00717 0.00851 0.01509 0.27468 0.47208 0.05503 -0.05136 0.00681 0.00407 0.01173 1.10437 0.88495 0.21516 0.20644 0.21087 0.73358 0.51127 0.49995 0.50932 0.48631 0.34231 0.25769 0.26091 0.30732 0.04413 0.01420 -0.01540 0.01240 0.01444 0.00924 0.00758 0.01486 1.10439 0.88492 0.20687 0.20815 0.21610 0.73466 0.49983 0.49872 0.51604 0.47362 0.26166 0.28800 0.31121 0.01843 -0.03375 0.07741 0.01347 0.01334 0.01695 0.00460 0.01000 0.01374 0.27462 0.49404 0.04562 -0.05442 0.00747 0.00458 0.01116 1.10438 0.88492 0.21372 0.20147 0.21625 0.73572 0.51081 0.49326 0.51373 0.49235 0.31710 0.22503 0.32657 0.27182 0.01430 0.01951 0.02860 0.01452 0.01138 0.00772 0.00994 0.01552 1.10432 0.88494 0.21224 0.22183 0.20409 0.73099 0.50765 0.51932 0.50385 0.47972 0.29427 0.38392 0.19319 0.11221 -0.03564 0.07365 -0.05999 0.01650 0.01386 0.00629 0.00424 0.01665 0.27252 0.47533 0.03011 -0.03142 0.00789 0.00466 0.00910 0.27317 0.48556 0.04751 -0.03400 0.00648 0.00989 0.00488 0.27385 0.48179 0.04478 0.00984 0.00828 0.00830 0.00476 0.27274 0.48007 0.03599 -0.01733 0.00924 0.00460 0.00778 1.10431 0.88494 0.21425 0.21892 0.20506 0.73105 0.51077 0.51480 0.50515 0.48018 0.29870 0.37753 0.20215 0.05179 -0.07397 0.08119 -0.05181 0.01641 0.01216 0.00813 0.01329 0.00768 0.27259 0.47603 0.02952 -0.02966 0.00711 0.00456 0.00985 0.27429 0.49029 0.07469 -0.00557 0.00552 0.01138 0.00472 0.27305 0.48093 0.03415 -0.02230 0.00961 0.00727 0.00449 0.27274 0.47696 0.02861 -0.01712 0.00624 0.00435 0.01106 0.27325 0.47949 0.03242 -0.03251 0.00657 0.01069 0.00453 0.27551 0.47790 0.05458 0.01228 0.00851 0.00954 0.00447 0.27583 0.48050 0.05817 0.01376 0.01143 0.00650 0.00449 0.27307 0.47955 0.02644 -0.03442 0.00472 0.01246 0.00466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C C H H H H N C H H H C H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.669830 -0.264436 0.429130 0.139696 -0.316490 -0.365542 0.261724 0.259560 0.228750 0.273935 -0.017408 -0.384283 0.228530 0.250472 0.254062 -0.382475 0.237345 0.250767 0.260194 0.402161 -0.433470 0.162357 0.138945 -0.471806 0.226957 -0.631879 -0.338371 0.216923 -0.628628 -0.388079 0.231812 0.206501 0.168395 0.206906 -0.312673 0.230001 0.144691 0.212792 0.217162 0.225569 0.157203 0.149322 0.233509 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.416319 -0.411359 -0.408284 -0.403011 -0.389626 -0.054222 -0.021229 -0.007541 0.008215 0.010414 1.220536 1.204238 1.224885 1.360177 1.300603 1.144488 1.270705 0.241412 0.213891 0.160799 7.007904988929D+02 7.1972 17.8403 -2.8174 19.4426 -75.4241 -26.1164 -94.9750 22.5821 -5.6064 -19.0796 -9.9189 39.3887 -29.4698 22.5821 -5.6064 -19.0796 -721.9806 -405.3422 -75.8891 -175.1069 -185.5792 -17.7463 -267.2968 -230.9752 -110.6564 -21.9708 -7180.6528 -3513.5502 -1099.8773 -1474.3695 -92.1771 -1193.1651 -350.7269 -123.1655 -39.7706 -1912.6049 -1436.8708 -966.9502 8.4501 -126.6950 -526.8597 0 -704.152961 8.165E-9 1.254E-5 -7.3744707,29.2845659,-21.9100952,16.7892472,-4.1682117,-14.1852194 C01 [X(C16H25B1N1)] -2.0397266 2.2426565 -1.3947832 -0.000005462 -0.000020563 -0.000026143 -0.000007243 -0.000014742 -0.000016113 -0.000005229 -0.000007254 -0.000009099 -0.000004657 -0.000010824 -0.000009155 -0.000003806 -0.000018274 -0.000016954 -0.000004676 -0.000022653 -0.000026360 -0.000008224 -0.000026390 -0.000030613 -0.000005871 -0.000013354 -0.000015929 -0.000004208 -0.000018006 -0.000019123 -0.000007701 -0.000028547 -0.000032163 -0.000000550 -0.000002354 -0.000003384 0.000007629 0.000000264 -0.000007335 0.000005261 -0.000005701 -0.000010702 0.000008396 0.000004454 0.000001669 0.000014879 0.000000518 -0.000011024 -0.000010887 -0.000004974 0.000003179 -0.000008924 0.000001422 0.000007302 -0.000013655 -0.000009529 -0.000001807 -0.000016608 -0.000005094 0.000006171 0.000002167 0.000002251 0.000001465 0.000000697 0.000000113 -0.000000496 -0.000006295 0.000000294 0.000004713 0.000007854 0.000008431 0.000004733 -0.000010596 0.000005130 0.000015709 -0.000011182 -0.000005855 0.000000506 0.000003116 0.000003470 0.000003509 0.000003966 0.000014181 0.000015049 0.000012654 0.000008676 0.000001634 0.000017279 0.000010536 0.000001814 -0.000003837 0.000012520 0.000021301 -0.000016316 0.000004623 0.000018717 -0.000016700 0.000000599 0.000014759 0.000004917 -0.000000001 -0.000004244 -0.000001603 0.000005483 0.000007777 0.000013146 0.000011944 0.000005610 0.000009357 0.000019722 0.000019678 -0.000000344 0.000011665 0.000017670 0.000020715 0.000007972 -0.000005965 0.000023156 0.000017467 0.000005551 -0.000009447 0.000014841 0.000028113 -0.000000620 0.000017489 0.000023177 0.000010785 0.000016566 0.000013960 0.000018664 0.000013485 0.000002845 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,30,35,24,27,26,29,2,5,22,23,3,4,21,11/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,18.4/rA:43nC3C3C3C3C3C3HHHHN4CHHHCHHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s11;s3;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s26;s26;s26s29;s27;s27;s29;s29;s30;s30;s35;s35;/rC:-.5214,1.6214,1.8495;.844,1.514,1.6238;1.5036,2.3132,.6778;.7074,3.2418,.0027;-.6481,3.3977,.2309;-1.2667,2.5678,1.1581;-1.0029,.9782,2.5759;1.4179,.7859,2.1863;-1.2318,4.1457,-.2925;-2.329,2.6713,1.3421;1.3774,4.1528,-.9551;.7424,4.1884,-2.3071;-.2111,4.7073,-2.2425;1.4088,4.7237,-2.9821;.5961,3.165,-2.6468;1.5744,5.5206,-.3836;2.1296,6.1223,-1.1011;.5982,5.9617,-.1936;2.1297,5.4241,.5478;2.3064,3.7468,-1.094;3.0349,2.0622,.4242;4.0289,1.6887,1.573;3.7699,2.1224,-.9731;5.0289,2.8784,1.622;3.5464,1.6381,2.5542;4.673,.3085,1.2928;4.9213,3.1618,-.9351;3.1336,2.3544,-1.8411;4.2369,.6563,-1.2167;5.8053,3.1185,.3223;5.7347,2.72,2.4441;4.4695,3.7894,1.8797;3.9151,-.4535,1.5106;5.4915,.1336,1.9996;5.1747,.0934,-.1438;5.5423,3.0497,-1.8304;4.4847,4.1698,-1.0059;3.3445,.0206,-1.2842;4.7228,.6022,-2.1966;6.3469,4.0658,.4013;6.5723,2.3522,.2115;6.1689,.5231,-.2693;5.2959,-.9796,-.3182; Gaussian 16 GINC-IRENE3787 ZOUBRITL Me_bicyclo-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,30,35,24,27,26,29,2,5,22,23,3,4,21,11/E:(1,2)(5,6)(7,8,9,10)(13,14)/CRV:3.3,4.3,11.3,12.3,15.3,16.3,18.4/rA:43nC3C3C3C3C3C3HHHHN4CHHHCHHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s11;s3;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s26;s26;s26s29;s27;s27;s29;s29;s30;s30;s35;s35;/rC:-.5214,1.6214,1.8495;.844,1.514,1.6238;1.5036,2.3132,.6778;.7074,3.2418,.0027;-.6481,3.3977,.2309;-1.2667,2.5678,1.1581;-1.0029,.9782,2.5759;1.4179,.7859,2.1863;-1.2318,4.1457,-.2925;-2.329,2.6713,1.3421;1.3774,4.1528,-.9551;.7424,4.1884,-2.3071;-.2111,4.7073,-2.2425;1.4088,4.7237,-2.9821;.5961,3.165,-2.6468;1.5744,5.5206,-.3836;2.1296,6.1223,-1.1011;.5982,5.9617,-.1936;2.1297,5.4241,.5478;2.3064,3.7468,-1.094;3.0349,2.0622,.4242;4.0289,1.6887,1.573;3.7699,2.1224,-.9731;5.0289,2.8784,1.622;3.5464,1.6381,2.5542;4.673,.3085,1.2928;4.9213,3.1618,-.9351;3.1336,2.3544,-1.8411;4.2369,.6563,-1.2167;5.8053,3.1185,.3223;5.7347,2.72,2.4441;4.4695,3.7894,1.8797;3.9151,-.4535,1.5106;5.4915,.1336,1.9996;5.1747,.0934,-.1438;5.5423,3.0497,-1.8304;4.4847,4.1698,-1.0059;3.3445,.0206,-1.2842;4.7228,.6022,-2.1966;6.3469,4.0658,.4013;6.5723,2.3522,.2115;6.1689,.5231,-.2693;5.2958,-.9796,-.3182; Me_bicyclo-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 29 29 29 30 30 35 35 2 6 7 3 8 4 21 5 11 6 9 10 12 16 20 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 30 36 37 35 38 39 40 41 42 43 1.3881 1.389 1.0832 1.4031 1.0844 1.3971 1.5723 1.3834 1.482 1.3896 1.0836 1.0831 1.4941 1.4954 1.0233 1.0875 1.0892 1.0882 1.0886 1.088 1.0886 1.5643 1.58 1.5549 1.0946 1.5487 1.5516 1.1009 1.5578 1.5328 1.095 1.0997 1.0965 1.0955 1.5369 1.5377 1.0953 1.1008 1.5321 1.0978 1.095 1.094 1.0898 1.0903 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 3 3 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 22 22 22 33 33 34 23 23 23 30 30 36 23 23 23 35 35 38 24 24 24 27 27 40 26 26 26 29 29 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 35 35 35 35 35 35 6 7 7 3 8 8 4 21 21 5 11 11 6 9 9 5 10 10 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 30 36 37 36 37 37 35 38 39 38 39 39 27 40 41 40 41 41 29 42 43 42 43 43 119.9719 120.026 119.9951 121.8673 119.2205 118.9094 115.8785 118.3974 125.6789 123.6196 117.5953 118.7009 118.6088 121.7361 119.6551 120.0166 120.4481 119.5331 114.0336 112.0122 104.7266 112.3383 105.8126 107.1706 109.2863 108.2024 108.5005 109.7983 110.4523 110.5501 108.715 108.626 108.2475 110.3949 110.6548 110.1382 122.585 126.1247 111.2835 104.428 112.9073 110.1308 106.8959 114.842 107.7132 110.4306 115.8773 103.9954 107.8798 114.3167 104.3786 114.7617 109.1196 108.3015 109.436 109.0638 105.7715 107.2118 109.6529 115.4406 106.1027 108.3071 109.6827 115.3247 109.3982 108.5125 109.8507 107.8438 105.4299 114.8207 108.1115 108.6293 109.1407 109.6875 106.0831 113.993 108.9727 109.4222 108.6159 109.9551 105.5296 113.788 110.4962 108.8103 109.4375 108.4523 105.5023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 7 7 2 2 7 7 1 1 8 8 2 2 21 21 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 20 20 20 4 4 4 12 12 12 20 20 20 3 3 3 23 23 23 3 3 3 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 24 24 24 25 25 25 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 28 28 28 22 22 22 31 31 31 32 32 32 22 22 22 33 33 33 34 34 34 23 23 23 36 36 36 37 37 37 23 23 23 38 38 38 39 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 21 21 21 21 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 3 8 3 8 5 10 5 10 4 21 4 21 5 11 5 11 22 23 22 23 6 9 6 9 12 16 20 12 16 20 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 30 36 37 30 36 37 30 36 37 35 38 39 35 38 39 35 38 39 27 40 41 27 40 41 27 40 41 29 42 43 29 42 43 29 42 43 24 40 41 24 40 41 24 40 41 26 42 43 26 42 43 26 42 43 -1.9578 178.6608 179.0053 -0.3761 0.6463 -178.8116 179.6836 0.2257 1.4452 -176.248 -179.1715 3.1352 0.3425 176.9562 177.8443 -5.542 -37.4345 141.533 145.1206 -35.9118 -1.5853 178.4029 -178.1638 1.8244 128.7448 -102.2677 13.5498 -54.4698 74.5177 -169.6649 1.0609 -179.4762 -178.9275 0.5354 71.3328 -169.1413 -49.1622 -57.49 62.036 -177.985 -174.1116 -54.5856 65.3934 176.1127 -63.7243 55.8582 -54.0167 66.1463 -174.2712 61.7884 -178.0487 -58.4661 -116.5656 -0.8116 119.6319 64.3293 -179.9166 -59.4731 122.4387 -0.5751 -114.4882 -58.4949 178.4914 64.5782 -59.7833 177.0045 62.3178 -179.664 57.1238 -57.5629 60.9283 -62.2839 -176.9706 -75.1869 170.0446 45.5775 167.2882 52.5197 -71.9474 48.3365 -66.432 169.1009 44.3034 168.6997 -76.7579 171.8604 -63.7433 50.7991 -72.5382 51.8581 166.4004 -59.2636 62.8341 177.5329 61.2272 -176.6751 -61.9763 178.8498 -59.0525 55.6463 49.0015 170.5019 -74.5739 172.0441 -66.4555 48.4687 -72.6854 48.815 163.7392 -40.4726 83.1025 -161.5081 79.6954 -156.7295 -41.34 -164.9242 -41.3491 74.0403 -39.857 -161.5547 83.4296 -164.0166 74.2857 -40.73 81.5663 -40.1314 -155.1471 48.9863 -75.162 170.2215 -72.5524 163.2993 48.6828 171.6218 47.4736 -67.1429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00154 0.00207 0.00279 0.00368 0.00492 0.00548 0.00674 0.00892 0.01336 0.01692 0.01737 0.01866 0.01901 0.02065 0.02153 0.02321 0.02523 0.02627 0.02675 0.02783 0.02841 0.03247 0.03464 0.03648 0.03801 0.03805 0.03838 0.03855 0.04072 0.04124 0.04218 0.04327 0.04601 0.04686 0.04732 0.04771 0.04827 0.04871 0.04997 0.05095 0.05214 0.06044 0.06129 0.06449 0.06700 0.07194 0.07301 0.07534 0.07625 0.07710 0.08065 0.08736 0.09224 0.09469 0.10340 0.10843 0.11211 0.11683 0.12412 0.12506 0.13193 0.13652 0.13923 0.14795 0.15112 0.16477 0.16920 0.17869 0.18087 0.18479 0.19199 0.19370 0.19433 0.19595 0.19646 0.20640 0.20799 0.22439 0.22626 0.23144 0.24380 0.24763 0.25990 0.26149 0.26509 0.27084 0.27688 0.28428 0.29860 0.30594 0.31610 0.32042 0.32268 0.32421 0.32521 0.32716 0.33181 0.33408 0.33436 0.33481 0.33486 0.33561 0.33893 0.34413 0.34628 0.35060 0.35215 0.35407 0.35422 0.35667 0.35755 0.35836 0.36225 0.36354 0.36468 0.36593 0.39812 0.42356 0.43054 0.47080 0.48256 0.51847 0.78812 Angle between quadratic step and forces= 76.62 degrees. 1 2 0.00012029 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.62313 2.62481 2.04687 2.65149 2.04915 2.64006 2.97128 2.61431 2.80066 2.62602 2.04764 2.04676 2.82345 2.82583 1.93383 2.05500 2.05835 2.05635 2.05724 2.05604 2.05722 2.95613 2.98582 2.93839 2.06849 2.92662 2.93217 2.08042 2.94389 2.89665 2.06927 2.07804 2.07216 2.07020 2.90429 2.90574 2.06982 2.08018 2.89526 2.07459 2.06933 2.06743 2.05950 2.06035 2.06716 2.09390 2.09485 2.09431 2.12699 2.08079 2.07536 2.02246 2.06642 2.19351 2.15757 2.05242 2.07172 2.07011 2.12470 2.08838 2.09468 2.10222 2.08625 1.99026 1.95498 1.82782 1.96067 1.84678 1.87048 1.90741 1.88849 1.89369 1.91634 1.92776 1.92946 1.89743 1.89588 1.88928 1.92675 1.93129 1.92227 2.13951 2.20129 1.94226 1.82261 1.97060 1.92215 1.86569 2.00437 1.87995 1.92738 2.02244 1.81506 1.88286 1.99520 1.82175 2.00297 1.90450 1.89022 1.91002 1.90352 1.84606 1.87120 1.91380 2.01482 1.85184 1.89031 1.91432 2.01280 1.90936 1.89390 1.91726 1.88223 1.84010 2.00400 1.88690 1.89594 1.90486 1.91441 1.85150 1.98955 1.90193 1.90978 1.89571 1.91908 1.84184 1.98598 1.92852 1.89910 1.91005 1.89285 1.84136 -0.03417 3.11822 3.12423 -0.00656 0.01128 -3.12085 3.13607 0.00394 0.02522 -3.07611 -3.12713 0.05472 0.00598 3.08847 3.10397 -0.09673 -0.65336 2.47022 2.53283 -0.62678 -0.02767 3.11372 -3.10954 0.03184 2.24702 -1.78491 0.23649 -0.95068 1.30058 -2.96121 0.01852 -3.13245 -3.12287 0.00934 1.24499 -2.95207 -0.85804 -1.00339 1.08273 -3.10643 -3.03882 -0.95270 1.14133 3.07375 -1.11220 0.97491 -0.94277 1.15447 -3.04161 1.07841 -3.10754 -1.02043 -2.03445 -0.01417 2.08797 1.12276 -3.14014 -1.03800 2.13696 -0.01004 -1.99820 -1.02093 3.11526 1.12710 -1.04342 3.08931 1.08765 -3.13573 0.99700 -1.00466 1.06340 -1.08706 -3.08872 -1.31226 2.96784 0.79548 2.91973 0.91664 -1.25572 0.84363 -1.15946 2.95137 0.77324 2.94437 -1.33968 2.99953 -1.11253 0.88661 -1.26603 0.90509 2.90424 -1.03435 1.09666 3.09853 1.06862 -3.08356 -1.08169 3.12152 -1.03066 0.97121 0.85524 2.97582 -1.30156 3.00274 -1.15987 0.84594 -1.26860 0.85198 2.85779 -0.70638 1.45041 -2.81885 1.39095 -2.73545 -0.72152 -2.87847 -0.72168 1.29225 -0.69564 -2.81966 1.45612 -2.86263 1.29653 -0.71087 1.42360 -0.70043 -2.70783 0.85497 -1.31183 2.97093 -1.26628 2.85011 0.84968 2.99537 0.82857 -1.17186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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1.93383 2.05500 2.05834 2.05635 2.05724 2.05603 2.05722 2.95613 2.98583 2.93839 2.06848 2.92662 2.93218 2.08042 2.94389 2.89665 2.06927 2.07804 2.07216 2.07020 2.90428 2.90574 2.06982 2.08017 2.89526 2.07458 2.06933 2.06742 2.05949 2.06035 2.06716 2.09391 2.09485 2.09431 2.12699 2.08079 2.07536 2.02246 2.06642 2.19352 2.15757 2.05243 2.07172 2.07011 2.12469 2.08838 2.09468 2.10222 2.08625 1.99024 1.95501 1.82782 1.96066 1.84678 1.87048 1.90740 1.88847 1.89369 1.91634 1.92776 1.92948 1.89742 1.89588 1.88928 1.92674 1.93131 1.92228 2.13949 2.20132 1.94226 1.82261 1.97060 1.92214 1.86568 2.00438 1.87995 1.92736 2.02245 1.81509 1.88286 1.99520 1.82174 2.00297 1.90450 1.89021 1.91003 1.90351 1.84607 1.87120 1.91380 2.01481 1.85184 1.89031 1.91433 2.01279 1.90936 1.89391 1.91726 1.88222 1.84010 2.00401 1.88690 1.89594 1.90486 1.91441 1.85150 1.98955 1.90193 1.90979 1.89570 1.91908 1.84184 1.98597 1.92852 1.89910 1.91005 1.89285 1.84136 -0.03417 3.11822 3.12423 -0.00657 0.01129 -3.12085 3.13608 0.00394 0.02522 -3.07614 -3.12714 0.05469 0.00599 3.08853 3.10400 -0.09665 -0.65328 2.47030 2.53289 -0.62672 -0.02767 3.11373 -3.10960 0.03180 2.24695 -1.78499 0.23642 -0.95071 1.30054 -2.96123 0.01851 -3.13245 -3.12289 0.00933 1.24496 -2.95211 -0.85808 -1.00343 1.08268 -3.10647 -3.03886 -0.95275 1.14129 3.07386 -1.11211 0.97501 -0.94267 1.15455 -3.04152 1.07851 -3.10746 -1.02034 -2.03444 -0.01416 2.08797 1.12276 -3.14014 -1.03801 2.13692 -0.01006 -1.99823 -1.02096 3.11524 1.12707 -1.04340 3.08931 1.08765 -3.13571 0.99700 -1.00466 1.06341 -1.08706 -3.08872 -1.31221 2.96788 0.79552 2.91977 0.91668 -1.25568 0.84367 -1.15942 2.95141 0.77329 2.94442 -1.33962 2.99958 -1.11248 0.88667 -1.26600 0.90513 2.90428 -1.03430 1.09670 3.09857 1.06865 -3.08353 -1.08166 3.12154 -1.03064 0.97123 0.85524 2.97581 -1.30156 3.00275 -1.15986 0.84595 -1.26858 0.85199 2.85780 -0.70641 1.45039 -2.81887 1.39092 -2.73547 -0.72155 -2.87850 -0.72170 1.29222 -0.69567 -2.81969 1.45609 -2.86267 1.29650 -0.71090 1.42356 -0.70045 -2.70786 0.85495 -1.31185 2.97090 -1.26630 2.85009 0.84966 2.99535 0.82855 -1.17189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000629 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.740855e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 29 29 29 30 30 35 35 2 6 7 3 8 4 21 5 11 6 9 10 12 16 20 13 14 15 17 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 30 36 37 35 38 39 40 41 42 43 1.3881 1.389 1.0832 1.4031 1.0844 1.3971 1.5723 1.3834 1.482 1.3896 1.0836 1.0831 1.4941 1.4954 1.0233 1.0875 1.0892 1.0882 1.0886 1.088 1.0886 1.5643 1.58 1.5549 1.0946 1.5487 1.5516 1.1009 1.5578 1.5328 1.095 1.0997 1.0965 1.0955 1.5369 1.5377 1.0953 1.1008 1.5321 1.0978 1.095 1.094 1.0898 1.0903 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 3 3 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 22 22 22 33 33 34 23 23 23 30 30 36 23 23 23 35 35 38 24 24 24 27 27 40 26 26 26 29 29 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 35 35 35 35 35 35 6 7 7 3 8 8 4 21 21 5 11 11 6 9 9 5 10 10 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 30 36 37 36 37 37 35 38 39 38 39 39 27 40 41 40 41 41 29 42 43 42 43 43 119.9719 120.026 119.9951 121.8673 119.2205 118.9094 115.8785 118.3974 125.6789 123.6196 117.5953 118.7009 118.6088 121.7361 119.6551 120.0166 120.4481 119.5331 114.0336 112.0122 104.7266 112.3383 105.8126 107.1706 109.2863 108.2024 108.5005 109.7983 110.4523 110.5501 108.715 108.626 108.2475 110.3949 110.6548 110.1382 122.585 126.1247 111.2835 104.428 112.9073 110.1308 106.8959 114.842 107.7132 110.4306 115.8773 103.9954 107.8798 114.3167 104.3786 114.7617 109.1196 108.3015 109.436 109.0638 105.7715 107.2118 109.6529 115.4406 106.1027 108.3071 109.6827 115.3247 109.3982 108.5125 109.8507 107.8438 105.4299 114.8207 108.1115 108.6293 109.1407 109.6875 106.0831 113.993 108.9727 109.4222 108.6159 109.9551 105.5296 113.788 110.4962 108.8103 109.4375 108.4523 105.5023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 7 7 2 2 7 7 1 1 8 8 2 2 21 21 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 20 20 20 4 4 4 12 12 12 20 20 20 3 3 3 23 23 23 3 3 3 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 24 24 24 25 25 25 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 28 28 28 22 22 22 31 31 31 32 32 32 22 22 22 33 33 33 34 34 34 23 23 23 36 36 36 37 37 37 23 23 23 38 38 38 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 21 21 21 21 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 35 30 30 30 30 30 30 30 30 30 35 35 35 35 35 35 35 35 3 8 3 8 5 10 5 10 4 21 4 21 5 11 5 11 22 23 22 23 6 9 6 9 12 16 20 12 16 20 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 30 36 37 30 36 37 30 36 37 35 38 39 35 38 39 35 38 39 27 40 41 27 40 41 27 40 41 29 42 43 29 42 43 29 42 43 24 40 41 24 40 41 24 40 41 26 42 43 26 42 43 26 42 -1.9578 178.6608 179.0053 -0.3761 0.6463 -178.8116 179.6836 0.2257 1.4452 -176.248 -179.1715 3.1352 0.3425 176.9562 177.8443 -5.542 -37.4345 141.533 145.1206 -35.9118 -1.5853 178.4029 -178.1638 1.8244 128.7448 -102.2677 13.5498 -54.4698 74.5177 -169.6649 1.0609 -179.4762 -178.9275 0.5354 71.3328 -169.1413 -49.1622 -57.49 62.036 -177.985 -174.1116 -54.5856 65.3934 176.1127 -63.7243 55.8582 -54.0167 66.1463 -174.2712 61.7884 -178.0487 -58.4661 -116.5656 -0.8116 119.6319 64.3293 -179.9166 -59.4731 122.4387 -0.5751 -114.4882 -58.4949 178.4914 64.5782 -59.7833 177.0045 62.3178 -179.664 57.1238 -57.5629 60.9283 -62.2839 -176.9706 -75.1869 170.0446 45.5775 167.2882 52.5197 -71.9474 48.3365 -66.432 169.1009 44.3034 168.6997 -76.7579 171.8604 -63.7433 50.7991 -72.5382 51.8581 166.4004 -59.2636 62.8341 177.5329 61.2272 -176.6751 -61.9763 178.8498 -59.0525 55.6463 49.0015 170.5019 -74.5739 172.0441 -66.4555 48.4687 -72.6854 48.815 163.7392 -40.4726 83.1025 -161.5081 79.6954 -156.7295 -41.34 -164.9242 -41.3491 74.0403 -39.857 -161.5547 83.4296 -164.0166 74.2857 -40.73 81.5663 -40.1314 -155.1471 48.9863 -75.162 170.2215 -72.5524 163.2993 48.6828 171.6218 47.4736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.388100 0.000000 2.439690 1.403110 0.000000 2.747012 2.373108 1.397061 0.000000 2.406555 2.777646 2.450692 1.383433 0.000000 1.388990 2.404690 2.823103 2.384533 1.389628 0.000000 1.083157 2.145871 3.415801 3.830158 3.388118 2.146344 0.000000 2.138285 1.084363 2.148397 3.362125 3.861852 3.382224 2.459482 0.000000 3.386044 3.861018 3.432513 2.159862 1.083562 2.143641 4.279438 4.945097 0.000000 2.151080 3.389204 3.906191 3.367376 2.141958 1.083100 2.479364 4.278602 2.459655 0.000000 4.228423 3.728098 2.463017 1.482045 2.465688 3.737523 5.311537 4.605021 2.692086 4.605430 0.000000 5.046147 4.755452 3.606223 2.496492 2.999940 4.320823 6.098737 5.676545 2.820926 5.005142 1.494103 0.000000 5.134558 5.124330 4.147257 2.834174 2.832566 4.153964 6.144123 6.135553 2.271480 4.634702 2.118536 1.087458 0.000000 6.057601 5.642300 4.383382 3.405489 4.038850 5.380243 7.122970 6.497573 3.813243 6.073110 2.106063 1.089233 1.780840 0.000000 4.883493 4.585374 3.549925 2.653008 3.143751 4.278251 5.883503 5.449243 3.137766 4.971039 2.109093 1.088175 1.787085 1.789603 0.000000 4.958061 4.540418 3.379158 2.468574 3.134262 4.378025 6.002850 5.389417 3.126255 5.131587 1.495367 2.483307 2.702759 2.722962 3.410003 0.000000 5.999318 5.505830 4.250379 3.396858 4.112551 5.410429 7.056544 6.308003 3.982428 6.144752 2.113275 2.668127 2.963733 2.452273 3.672437 1.088642 0.000000 4.926064 4.810986 3.858879 2.729228 2.882261 4.101619 5.921941 5.755458 2.580020 4.664119 2.111671 2.762623 2.534984 3.156755 3.720171 1.088007 1.787299 0.000000 4.814876 4.254331 3.175948 2.661310 3.452966 4.479529 5.804528 4.970342 3.693288 5.299926 2.107299 3.406156 3.711976 3.670163 4.202516 1.088632 1.790625 1.784503 0.000000 4.601963 3.809247 2.416371 2.003686 3.256775 4.385073 5.664363 4.507386 3.649775 5.345905 1.023338 2.028011 2.929095 2.307592 2.382264 2.046183 2.382141 2.938504 2.353731 0.000000 3.856538 2.557223 1.572336 2.643175 3.922504 4.392934 4.701977 2.710784 4.802094 5.475862 3.003461 4.151684 4.964351 4.618559 4.073779 3.840087 4.430732 4.639636 3.483864 2.381947 0.000000 4.559168 3.190057 2.751110 3.988715 5.157202 5.384065 5.179747 2.829953 6.098548 6.437516 4.415127 5.666056 6.453462 6.068325 5.636541 4.953346 5.514981 5.757559 4.314031 3.783546 1.564319 0.000000 5.160764 3.959171 2.810336 3.403540 4.753429 5.487026 6.056776 4.159329 5.438223 6.546613 3.137968 3.900434 4.913367 4.046891 3.736505 4.088431 4.325107 5.040626 3.988058 2.189728 1.580030 2.595754 0.000000 5.695413 4.401692 3.693122 4.629204 5.868060 6.320325 6.395617 4.211504 6.668487 7.366178 4.647475 5.960534 6.762904 6.140659 6.160785 4.789265 5.132696 5.695192 4.004987 3.942407 2.465162 1.554928 2.981848 0.000000 4.128408 2.860740 2.854816 4.140245 5.107699 5.097012 4.596987 2.322135 6.101129 6.087461 4.831526 6.164284 6.822548 6.688853 6.171444 5.252897 5.956257 5.910725 4.512924 4.392427 2.231194 1.094595 3.567445 2.145988 0.000000 5.386571 4.027878 3.800303 5.098460 6.243857 6.356292 5.857517 3.409071 7.218362 7.390061 5.540131 6.592610 7.463408 6.958741 6.348385 6.291067 6.782400 7.125530 5.761334 4.808272 2.552088 1.548700 3.039832 2.615273 2.151313 0.000000 6.304764 5.087994 3.873295 4.317743 5.695079 6.559383 7.224401 5.259484 6.264353 7.615349 3.679883 4.516569 5.517167 4.355106 4.651631 4.131546 4.072601 5.203743 3.887159 2.684201 2.572096 3.042548 1.551639 2.575035 4.048159 3.628658 0.000000 5.245666 4.237232 3.000549 3.173896 4.436579 5.329454 6.206016 4.650112 4.966288 6.330356 2.665249 3.049362 4.109060 3.144915 2.783077 3.818396 3.969025 4.706960 4.017172 1.783575 2.286236 3.591742 1.100912 3.982429 4.472376 4.046846 2.160673 0.000000 5.742376 4.507345 3.715563 4.541931 5.785746 6.291517 6.476377 4.420857 6.552671 7.329332 4.524475 5.086870 6.103094 5.259148 4.647024 5.607506 5.859338 6.514196 5.503232 3.645942 2.472635 2.981868 1.557840 3.690944 3.957330 2.570774 2.612501 2.119118 0.000000 6.678347 5.374223 4.390839 5.109361 6.460108 7.142440 7.484060 5.307045 7.138223 8.210161 4.723074 5.804399 6.730458 5.729247 5.996144 4.916155 4.955811 5.955202 4.344718 3.826546 2.966682 2.600771 2.610187 1.532843 3.503646 3.181238 1.537654 3.521614 3.300054 0.000000 6.379610 5.103549 4.603049 5.613045 6.789607 7.120180 6.960414 4.737370 7.619368 8.138845 5.709061 7.046476 7.827252 7.222960 7.247147 5.757338 6.094347 6.621983 4.889178 5.032419 3.435343 2.175369 3.986855 1.095009 2.443663 2.875463 3.503686 5.026135 4.461324 2.160022 0.000000 5.441489 4.287966 3.524268 4.239828 5.390947 5.909046 6.191510 4.292713 6.111533 6.910789 4.210587 5.619565 6.304194 5.820429 5.990219 4.062141 4.450061 4.899510 3.149745 3.677418 2.675763 2.168155 3.377406 1.099651 2.436198 3.535893 2.919109 4.205706 4.411092 2.158690 1.750099 0.000000 4.909401 3.649004 3.763428 5.120312 6.106770 6.008591 5.231737 2.868524 7.134050 6.984332 5.808405 6.796135 7.599001 7.298568 6.433790 6.689984 7.297287 7.420328 6.217745 5.197490 2.878072 2.146132 3.581245 3.514896 2.366356 1.096537 4.479352 4.441715 2.962017 4.212349 3.775388 4.294804 0.000000 6.196063 4.862719 4.733041 6.044504 7.174870 7.232366 6.574430 4.129752 8.158112 8.248200 6.466108 7.585720 8.451878 7.909177 7.398951 7.074115 7.535412 7.919774 6.434221 5.724544 3.498024 2.177109 3.969471 2.809044 2.520842 1.095503 4.255372 5.024217 3.491684 3.438253 2.635614 3.797871 1.751823 0.000000 6.225278 4.888538 4.368031 5.467217 6.705578 7.022068 6.807579 4.474681 7.582038 8.072136 5.617511 6.410449 7.395900 6.608882 6.055069 6.517179 6.821811 7.442070 6.177900 4.740980 2.962671 2.608716 2.603469 3.300820 3.509536 1.536883 3.178890 3.486948 1.532105 3.125009 3.729571 4.272226 2.150142 2.167091 0.000000 7.235334 6.030229 4.810870 5.174303 6.533867 7.451528 8.157594 6.186208 7.032435 8.495024 4.396493 4.956109 6.001577 4.605896 5.014500 4.893126 4.649714 5.966861 4.789503 3.391019 3.513635 3.965558 2.176279 3.494543 5.020050 4.245542 1.095302 2.507051 2.794431 2.169763 4.291460 3.932266 5.107101 4.814074 3.423309 0.000000 6.301483 5.217585 3.894720 4.018271 5.335882 6.350392 7.289014 5.571930 5.760912 7.361073 3.107713 3.962089 4.885512 3.697675 4.338624 3.268269 3.060720 4.356129 3.087585 2.220691 2.930788 3.607544 2.168855 2.978238 4.468169 4.497760 1.100781 2.412190 3.528529 2.147887 3.945495 2.910626 5.294559 5.132086 4.223302 1.747276 0.000000 5.227591 4.115720 3.534698 4.357325 5.444404 5.806521 5.892108 4.042438 6.240410 6.790565 4.588368 5.018735 5.960359 5.361837 4.392954 5.847573 6.224232 6.635416 5.833503 3.872767 2.680022 3.378544 2.166886 4.410256 4.170170 2.913548 3.532084 2.408596 1.097824 4.270038 5.186529 5.047726 2.891578 3.925019 2.157677 3.782111 4.312046 0.000000 6.701562 5.520107 4.642460 5.284642 6.523357 7.140779 7.463325 5.492284 7.186044 8.156637 5.033852 5.358770 6.418495 5.346622 4.878577 6.114713 6.196535 7.053288 6.124248 4.116173 3.442245 3.983932 2.171603 4.456056 5.002690 3.502106 2.860495 2.392074 1.095041 3.721325 5.200470 5.180573 3.938289 4.291686 2.162608 2.606935 3.768613 1.752257 0.000000 7.432706 6.187666 5.158041 5.713253 7.028900 7.796330 8.263259 6.183752 7.610814 8.837461 5.151949 6.225779 7.099839 6.021958 6.570695 5.050627 4.926684 6.082460 4.432942 4.320019 3.870930 3.520830 3.508055 2.153359 4.286176 4.208817 2.152978 4.275735 4.323646 1.094035 2.521652 2.405543 5.250507 4.329957 4.177365 2.580699 2.336391 5.312119 4.624173 0.000000 7.316927 5.959045 5.090259 5.935629 7.295763 7.898863 8.053700 5.737687 8.023410 8.978488 5.620475 6.610782 7.588326 6.517991 6.674277 5.947393 5.972822 6.991645 5.411668 4.674034 3.555628 2.960197 3.051163 2.156006 3.892846 2.992256 2.167019 4.004691 3.220187 1.089839 2.412706 3.044679 4.076813 3.047593 2.679817 2.390950 3.023890 4.253504 3.504591 1.738711 0.000000 7.103236 5.737630 5.085936 6.106821 7.415262 7.842608 7.729003 5.354548 8.239852 8.912128 6.050103 6.858140 7.880715 6.903836 6.609777 6.789508 6.954128 7.785751 6.403337 5.098144 3.559741 3.054910 2.967918 3.228632 4.011610 2.173518 2.993788 3.877792 2.155888 2.686676 3.518145 4.263189 3.033422 2.399699 1.090291 3.035358 4.083860 3.043022 2.410817 3.609968 1.933786 0.000000 6.730900 5.459745 5.120161 6.243164 7.402302 7.604657 7.203024 4.942489 8.299439 8.615349 6.488605 7.169233 8.146815 7.398208 6.684945 7.490409 7.815145 8.382513 7.195998 5.646019 3.862082 3.507449 3.518546 4.326701 4.261937 2.154709 4.203880 4.255605 2.145901 4.179047 4.637943 5.315763 2.351204 2.578754 1.093897 4.310798 5.258133 2.396107 2.521655 5.203706 3.607104 1.738645 0.000000 0.6456751 0.3281826 0.2696011 1 -704.152961035 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.32D-14 1.00D-09 XBig12= 9.81D+01 3.43D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.32D-14 1.00D-09 XBig12= 6.99D+00 3.49D-01. 129 vectors produced by pass 2 Test12= 3.32D-14 1.00D-09 XBig12= 1.60D-01 7.97D-02. 129 vectors produced by pass 3 Test12= 3.32D-14 1.00D-09 XBig12= 1.60D-03 4.14D-03. 129 vectors produced by pass 4 Test12= 3.32D-14 1.00D-09 XBig12= 1.14D-05 2.97D-04. 129 vectors produced by pass 5 Test12= 3.32D-14 1.00D-09 XBig12= 6.78D-08 1.46D-05. 127 vectors produced by pass 6 Test12= 3.32D-14 1.00D-09 XBig12= 3.94D-10 1.17D-06. 32 vectors produced by pass 7 Test12= 3.32D-14 1.00D-09 XBig12= 2.02D-12 8.31D-08. 3 vectors produced by pass 8 Test12= 3.32D-14 1.00D-09 XBig12= 1.02D-14 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 936 with 132 vectors. Isotropic polarizability for W= 0.000000 219.32 Bohr**3. 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0.01329 0.00768 0.27259 0.47603 0.02952 -0.02966 0.00711 0.00456 0.00985 0.27429 0.49029 0.07469 -0.00557 0.00552 0.01138 0.00472 0.27305 0.48093 0.03415 -0.02230 0.00961 0.00727 0.00449 0.27274 0.47696 0.02861 -0.01712 0.00624 0.00435 0.01106 0.27325 0.47949 0.03242 -0.03251 0.00657 0.01069 0.00453 0.27551 0.47790 0.05458 0.01228 0.00851 0.00954 0.00447 0.27583 0.48050 0.05817 0.01376 0.01143 0.00650 0.00449 0.27307 0.47955 0.02644 -0.03442 0.00472 0.01246 0.00466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C C H H H H N C H H H C H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.669830 -0.264436 0.429130 0.139696 -0.316490 -0.365542 0.261724 0.259560 0.228750 0.273935 -0.017409 -0.384283 0.228530 0.250472 0.254062 -0.382475 0.237345 0.250767 0.260194 0.402161 -0.433470 0.162357 0.138945 -0.471806 0.226957 -0.631879 -0.338371 0.216923 -0.628628 -0.388079 0.231812 0.206501 0.168395 0.206906 -0.312673 0.230001 0.144691 0.212792 0.217162 0.225569 0.157203 0.149322 0.233509 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 21 22 23 24 26 27 29 30 35 C C C C C C N C C B C C C C C C C C -0.408105 -0.004877 0.429130 0.139696 -0.087740 -0.091607 0.384753 0.348781 0.365831 -0.433470 0.389314 0.355869 -0.033493 -0.256578 0.036321 -0.198675 -0.005308 0.070158 1.00000 253.131 -12.044 205.947 -10.841 -24.897 198.878 230.919 -7.328 203.930 -7.302 -21.100 199.384 -24.0807 -17.3362 -0.0004 0.0003 0.0003 16.3061 38.0316 56.2857 89.9019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1019 54.5469 89.7524 103.6866 126.5824 143.8742 170.6132 185.5937 226.3748 240.8444 256.4642 277.2949 294.5705 311.7240 335.0064 345.6420 348.8784 381.8958 395.6846 460.7803 498.9085 511.0791 539.5522 562.3840 588.9966 609.5675 661.7073 693.3335 735.3780 769.0014 770.7076 787.4451 792.5335 794.3618 839.8307 857.8766 888.8154 902.6858 914.5893 923.1575 943.0445 946.9279 970.9763 1004.3831 1019.5349 1020.0934 1034.3607 1037.8964 1068.3690 1071.8082 1083.6658 1098.4154 1108.7046 1123.2157 1124.9480 1143.6316 1154.8183 1163.6866 1179.1887 1187.6215 1195.9486 1200.2092 1209.9454 1235.9402 1266.6016 1279.0278 1285.8099 1291.1193 1301.0027 1304.8865 1333.3731 1336.6093 1350.8947 1359.7148 1368.3502 1387.0286 1392.4560 1397.5993 1403.1633 1414.3983 1440.3208 1450.3647 1467.6048 1480.3643 1482.0235 1490.1667 1494.3742 1496.2682 1501.9365 1506.2792 1509.9090 1512.3622 1528.2812 1535.5959 1540.6548 1548.6808 1640.6341 1686.4783 2978.6450 3000.3812 3011.2087 3020.6523 3028.2342 3061.4407 3065.0446 3066.8192 3069.2930 3072.2249 3075.1759 3076.9983 3085.9706 3090.9510 3117.3970 3144.1058 3188.5082 3192.4176 3198.6590 3200.4473 3201.8435 3207.3200 3217.2737 3228.7209 3447.2311 3.5293 3.2753 3.4899 2.7511 2.9073 3.6385 2.8937 3.2685 2.0754 2.5306 1.8493 1.2004 1.4604 4.1734 2.4409 2.9863 3.0072 1.7509 2.9021 3.3200 2.1186 3.7339 3.9387 3.1954 4.3451 3.5380 4.2670 3.7783 1.6754 3.6285 3.5238 2.1233 3.1769 1.6434 2.8926 1.4006 1.9587 2.5562 1.4972 1.4810 2.9802 2.4481 3.6869 1.3931 1.8969 1.7815 1.8689 1.5068 2.1136 2.2754 1.2099 1.8998 2.0797 1.9954 2.0007 1.4879 1.5435 1.3313 1.3995 1.3399 1.8562 1.1805 1.6054 1.6745 1.3520 1.6778 1.6307 1.4208 1.3744 1.7129 1.2715 2.9062 1.5293 1.3452 1.4685 1.4875 1.3293 1.4295 1.4698 1.5118 1.2678 1.2553 1.1618 1.2369 1.0870 1.0773 1.0535 1.8048 1.0892 1.1122 1.0432 1.0712 1.5306 1.1160 1.1752 1.2245 5.5141 5.7751 1.0799 1.0723 1.0670 1.0654 1.0639 1.0856 1.0799 1.0934 1.0906 1.0899 1.0857 1.0855 1.0314 1.0319 1.0996 1.0907 1.1085 1.1082 1.1041 1.0938 1.1045 1.0941 1.0944 1.0993 1.0764 0.0026 0.0057 0.0166 0.0174 0.0274 0.0444 0.0496 0.0663 0.0627 0.0865 0.0717 0.0544 0.0747 0.2389 0.1614 0.2102 0.2157 0.1505 0.2677 0.4153 0.3107 0.5746 0.6756 0.5954 0.8881 0.7745 1.1008 1.0701 0.5338 1.2643 1.2332 0.7757 1.1757 0.6110 1.2021 0.6073 0.9117 1.2272 0.7379 0.7436 1.5616 1.2933 2.0480 0.8280 1.1617 1.0922 1.1781 0.9564 1.4214 1.5401 0.8371 1.3505 1.5062 1.4832 1.4918 1.1465 1.2128 1.0622 1.1465 1.1135 1.5642 1.0019 1.3847 1.5070 1.2779 1.6171 1.5885 1.3955 1.3706 1.7184 1.3319 3.0590 1.6443 1.4653 1.6200 1.6860 1.5186 1.6451 1.7050 1.7819 1.5495 1.5558 1.4744 1.5971 1.4066 1.4095 1.3861 2.3807 1.4477 1.4868 1.4013 1.4436 2.1063 1.5505 1.6435 1.7303 8.7447 9.6778 5.6453 5.6877 5.7002 5.7273 5.7480 5.9950 5.9776 6.0589 6.0535 6.0608 6.0493 6.0553 5.7871 5.8087 6.2961 6.3525 6.6397 6.6542 6.6557 6.6007 6.6711 6.6315 6.6741 6.7517 7.5364 0.6565 1.5372 0.0911 2.1244 3.0569 4.6443 4.6709 0.8288 0.4870 0.4929 0.2547 0.4175 0.2886 0.2763 1.1435 1.1471 1.0938 0.2615 1.4247 2.4865 1.2443 7.4468 4.7128 16.8427 1.2874 3.2895 0.5259 27.7241 2.4449 1.5343 5.6399 16.5228 2.9572 33.7970 0.6525 0.0264 0.5068 2.7538 5.3050 8.3847 21.7083 4.5405 63.9040 0.6639 0.9067 1.1693 12.3822 9.0515 20.8146 7.9942 4.1624 1.1016 31.5022 0.9506 10.0006 3.7227 9.0293 3.1592 3.8512 2.5872 3.1482 2.7039 22.8640 23.2261 0.7874 85.6376 19.1780 42.1019 13.8301 7.9558 3.6249 4.0596 14.2258 3.1541 70.3434 9.2975 2.6170 0.6613 5.4005 25.5860 20.1471 11.8311 6.1328 5.6548 3.4265 6.1150 3.0311 13.2471 6.1705 15.2859 33.7105 23.9987 21.3178 11.6184 29.0989 8.3608 5.8734 52.8633 42.6472 128.2605 43.9668 39.3733 50.9174 62.9006 18.4740 31.4428 64.8027 14.7469 43.1904 43.7804 2.4711 2.2694 45.4857 50.1631 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