Gaussian 16 GINC-IRENE4217 PENASFRA cyclo_biphenylene_hydride AS64L-G16RevC.02 16-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 253.02099999999996 -1 1 AuxInfo=1/0/N:20,24,40,34,37,14,7,12,5,16,9,32,30,2,3,17,6,1,4,29,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4/rA:44nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHHB4CHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;;s17s28;s29;s30;s29;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s30;s32;/rC:.3315,1.1014,.2143;1.0627,2.2808,-.0285;2.311,1.4529,-.2843;1.5522,.2832,-.0166;3.6362,1.3836,-.5994;2.1063,-.9524,-.0313;4.2077,.079,-.6358;4.2465,2.2533,-.8099;3.4805,-1.0593,-.3581;5.2576,-.0249,-.884;3.9698,-2.0264,-.3896;.4592,3.5081,.0577;.9641,4.4512,-.1141;-.9124,3.4605,.4022;-1.4538,4.3967,.4969;-1.6006,2.2694,.6208;-1.0008,.9831,.523;-2.652,2.338,.8821;1.2766,-2.1123,.3213;1.1459,-3.0985,-.7851;2.1124,-3.5692,-.9613;.4097,-3.8465,-.4948;.809,-2.5733,-1.6753;1.7157,-2.751,1.5927;1.0022,-3.5328,1.8501;2.7107,-3.1731,1.4597;1.7281,-1.9882,2.3686;-.84,-1.1689,1.3464;-1.6599,-.5029,.647;-3.1175,-.5825,1.3745;-3.1384,-.0068,2.3108;-1.7501,-1.1639,-.8613;-.8357,-.9892,-1.4512;-2.9462,-.6072,-1.6437;-2.8047,.4715,-1.7996;-3.0157,-1.0575,-2.6425;-4.2735,-.1236,.4696;-4.206,.9576,.292;-5.2443,-.2888,.9555;-4.2616,-.8245,-.8912;-4.4113,-1.9036,-.7419;-5.104,-.4739,-1.4995;-3.317,-1.6255,1.6656;-1.8694,-2.2584,-.7937; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_biphenylene_hydride.log nprocshared=128 mem=30GB chk=cyclo_biphenylene_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=300,18=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=300,18=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 cyclo_biphenylene_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 24 24 24 28 29 29 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 29 20 24 21 22 23 25 26 27 29 30 32 31 37 43 33 34 44 35 36 40 38 39 40 41 42 1.4088 1.4876 1.3727 1.5196 1.3703 1.4199 1.3638 1.3542 1.4248 1.0831 1.4166 1.469 1.379 1.0838 1.0844 1.0834 1.415 1.0856 1.3928 1.4227 1.0856 1.6303 1.4879 1.4891 1.0894 1.0888 1.0871 1.0893 1.089 1.0881 1.2669 1.631 1.6492 1.0993 1.5382 1.1011 1.1021 1.5338 1.103 1.0991 1.0979 1.5309 1.0978 1.098 1.5308 1.0996 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 20 19 19 19 21 21 22 19 19 19 25 25 26 17 17 17 28 28 30 29 29 29 31 31 37 29 29 29 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 29 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 29 29 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 28 30 32 30 32 32 31 37 43 37 43 43 33 34 44 34 44 44 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 90.4499 127.9271 141.6216 89.9579 120.6901 149.3496 88.7425 149.8554 121.3981 90.8406 147.0677 122.0697 116.247 123.4737 120.2786 117.9217 119.1216 122.9384 122.6214 118.8307 118.5463 119.723 120.7778 119.4988 124.3592 114.333 121.3074 118.3984 123.0897 118.5115 123.645 117.5416 118.8132 110.2884 119.212 130.4236 113.2371 112.1521 112.1128 109.1902 108.4539 108.4126 110.2555 110.5645 109.9113 108.4497 109.3565 108.1483 110.4383 110.0016 110.389 105.0404 116.0861 108.5325 107.844 109.2458 109.8469 111.7994 113.2444 109.0328 109.3004 105.5168 107.5717 112.3696 111.3266 110.3368 108.4497 106.2541 107.8759 109.156 111.3831 111.583 106.3556 108.644 109.5456 110.0485 111.0522 112.3668 105.9096 107.8584 109.3532 112.2503 108.8466 110.0029 109.1172 109.9205 106.5282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 6 6 6 20 20 20 17 17 17 28 28 28 32 32 32 17 17 17 28 28 28 30 30 30 29 29 29 31 31 31 43 43 43 29 29 29 33 33 33 44 44 44 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 29 29 29 29 29 29 20 20 20 20 20 20 24 24 24 24 24 24 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 3 12 3 12 3 6 3 6 16 29 16 29 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 20 24 6 11 6 11 15 16 15 16 17 18 17 18 1 29 1 29 28 30 32 28 30 32 21 22 23 21 22 23 25 26 27 25 26 27 31 37 43 31 37 43 31 37 43 33 34 44 33 34 44 33 34 44 38 39 40 38 39 40 38 39 40 35 36 40 35 36 40 35 36 40 37 41 42 37 41 42 37 41 42 34 41 42 34 41 42 34 41 42 0.7022 -178.8908 -178.9577 1.4493 -0.7516 177.2632 178.8163 -3.1689 -1.965 175.1884 178.5828 -4.2638 -0.7358 -179.8591 178.5776 -0.5457 179.845 0.0626 0.6435 -179.139 0.697 -178.0296 -179.8189 1.4546 178.6477 -1.0539 -0.3254 179.973 -179.2021 -0.7095 -1.5447 176.9478 -0.6204 179.8567 179.0914 -0.4315 0.5883 -179.6229 -177.8425 1.9462 118.6503 -113.244 -62.9369 65.1688 0.5026 -179.2889 -179.9732 0.2354 179.4914 -0.732 -0.2984 179.4782 0.0727 179.9202 179.849 -0.3035 1.1779 -175.558 -178.6678 4.5963 46.0205 165.0225 -70.7269 -137.4875 -18.4855 105.7651 67.7572 -172.0712 -52.7643 -60.369 59.8027 179.1096 174.1509 -65.3599 54.8884 -57.1508 63.3384 -176.4133 -47.0539 76.9475 -163.334 70.4068 -165.5918 -45.8733 -170.6241 -46.6227 73.0959 42.9657 -78.9087 161.3468 -71.0466 167.079 47.3345 170.849 48.9746 -70.7698 -68.9172 174.1377 51.2929 56.4384 -60.5067 176.6484 170.5317 53.5866 -69.2582 63.6937 -179.1669 -56.3965 -60.4275 56.712 179.4823 -175.1127 -57.9732 64.7971 60.7544 -60.1456 -176.515 -59.6365 179.4635 63.0942 -175.431 63.669 -52.7004 -57.6197 63.1243 179.6031 63.8501 -175.4059 -58.9271 178.5843 -60.6717 55.8072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00400 0.00474 0.00545 0.00609 0.00755 0.01116 0.01165 0.01358 0.01407 0.01699 0.01756 0.01802 0.01950 0.01969 0.02007 0.02036 0.02044 0.02109 0.02126 0.02161 0.02236 0.02247 0.02315 0.02453 0.03478 0.03663 0.03949 0.04035 0.04465 0.04590 0.04750 0.04822 0.05078 0.05470 0.05566 0.06012 0.06632 0.06896 0.06954 0.07213 0.07419 0.07471 0.08013 0.08283 0.08294 0.08338 0.08448 0.08704 0.10457 0.12078 0.12607 0.13881 0.14047 0.15715 0.15854 0.15982 0.15995 0.15998 0.16011 0.16066 0.16100 0.16111 0.16447 0.16486 0.17331 0.17957 0.20202 0.20661 0.21107 0.21305 0.21740 0.22049 0.22225 0.22274 0.22652 0.22868 0.23599 0.24643 0.24761 0.25970 0.27441 0.27917 0.28568 0.28658 0.29534 0.30065 0.31285 0.32631 0.33339 0.33575 0.33726 0.33762 0.33794 0.33899 0.33912 0.34056 0.34087 0.34242 0.34547 0.34866 0.34875 0.34915 0.34961 0.35026 0.35173 0.35331 0.35452 0.35531 0.35570 0.35621 0.35821 0.36346 0.36618 0.39180 0.40599 0.40776 0.42698 0.45523 0.46388 0.46966 0.49091 0.50074 0.50688 0.51416 0.86884 -6.38623445e-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 R46 R47 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 2.68046 2.90433 2.61891 2.82879 2.58001 2.67072 2.58692 2.62192 2.66332 2.04786 2.69768 2.64007 2.61271 2.05132 2.04603 2.04957 2.67072 2.05325 2.61601 2.70701 2.05171 3.10552 2.72854 2.74774 2.08750 2.06406 2.06377 2.06489 2.08513 2.05313 2.34694 3.11398 3.11458 2.08021 2.90394 2.08346 2.07122 2.90164 2.08642 2.07826 2.07925 2.89388 2.07705 2.07979 2.89409 2.07925 2.07603 1.54911 2.16814 2.56401 1.58882 2.15700 2.53700 1.58056 2.53003 2.17197 1.56386 2.60881 2.11046 2.00642 2.15352 2.12323 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001206 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.137715e-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 R46 R47 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 24 24 24 28 29 29 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 29 20 24 21 22 23 25 26 27 29 30 32 31 37 43 33 34 44 35 36 40 38 39 40 41 42 1.4184 1.5369 1.3859 1.4969 1.3653 1.4133 1.3689 1.3875 1.4094 1.0837 1.4275 1.3971 1.3826 1.0855 1.0827 1.0846 1.4133 1.0865 1.3843 1.4325 1.0857 1.6434 1.4439 1.454 1.1047 1.0923 1.0921 1.0927 1.1034 1.0865 1.2419 1.6478 1.6482 1.1008 1.5367 1.1025 1.096 1.5355 1.1041 1.0998 1.1003 1.5314 1.0991 1.1006 1.5315 1.1003 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 20 19 19 19 21 21 22 19 19 19 25 25 26 17 17 17 28 28 30 29 29 29 31 31 37 29 29 29 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 29 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 29 29 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 28 30 32 30 32 32 31 37 43 37 43 43 33 34 44 34 44 44 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 88.7572 124.2251 146.9069 91.0328 123.587 145.3592 90.5594 144.9603 124.4445 89.6027 149.4739 120.9203 114.9596 123.3878 121.6523 114.7961 123.6239 121.5798 121.7176 119.6901 118.5816 123.0483 119.1248 117.8208 123.7397 114.3582 121.9007 119.4258 121.367 119.2006 125.5871 117.0043 117.4026 110.7528 127.5659 121.6496 118.3521 116.0835 112.9546 113.311 108.3783 110.7605 107.8501 108.6043 107.7526 109.5416 111.2774 110.9053 108.9635 106.8279 109.2051 107.7507 112.8324 110.1289 108.3465 110.5479 107.2363 113.2591 113.1289 107.9557 109.5679 104.85 107.5762 112.8099 111.9416 109.3721 108.6742 105.7797 107.9761 109.0697 111.6695 112.1858 106.1462 108.4615 109.0814 109.6878 111.8131 111.7292 106.1937 107.9935 109.2041 112.3624 108.6254 110.2518 108.813 110.0394 106.5579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 6 6 6 20 20 20 17 17 17 28 28 28 32 32 32 17 17 17 28 28 28 30 30 30 29 29 29 31 31 31 43 43 43 29 29 29 33 33 33 44 44 44 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 29 29 29 29 29 29 20 20 20 20 20 20 24 24 24 24 24 24 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 3 12 3 12 3 6 3 6 16 29 16 29 4 5 4 5 13 14 13 14 1 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-170.5601 64.2862 -170.2629 -51.3422 -176.3693 -50.9184 68.0022 51.107 -71.8422 168.5321 -67.8503 169.2005 49.5748 174.2291 51.2799 -68.3458 -64.929 177.5384 54.7926 62.4835 -55.0491 -177.7949 175.9313 58.3987 -64.3471 63.7394 -179.2622 -56.4471 -61.5233 55.475 178.2902 -175.8189 -58.8205 63.9946 58.4475 -61.9922 -178.4091 -62.0917 177.4686 61.0516 -177.2871 62.2732 -54.1438 -57.1082 63.2231 179.6294 63.6061 -176.0626 -59.6563 178.6705 -60.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 5 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 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. 44 1 No pseudopotential on this center. 44 44 44 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 0 253.02099999999996 AuxInfo=1/0/N:20,24,40,34,37,14,7,12,5,16,9,32,30,2,3,17,6,1,4,29,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4/rA:44nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHHB4CHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;;s17s28;s29;s30;s29;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s30;s32;/rC:.3315,1.1014,.2143;1.0627,2.2808,-.0285;2.311,1.4529,-.2843;1.5522,.2831,-.0166;3.6362,1.3836,-.5994;2.1063,-.9524,-.0313;4.2077,.079,-.6358;4.2465,2.2533,-.8099;3.4805,-1.0593,-.3581;5.2577,-.0249,-.884;3.9698,-2.0264,-.3896;.4592,3.5081,.0577;.9641,4.4512,-.1141;-.9124,3.4605,.4022;-1.4538,4.3967,.4969;-1.6006,2.2694,.6208;-1.0008,.9831,.523;-2.652,2.3379,.8821;1.2766,-2.1123,.3213;1.1459,-3.0985,-.7851;2.1124,-3.5692,-.9613;.4097,-3.8465,-.4948;.809,-2.5733,-1.6753;1.7157,-2.751,1.5927;1.0022,-3.5328,1.8501;2.7107,-3.1731,1.4597;1.7281,-1.9882,2.3686;-.84,-1.1689,1.3464;-1.6599,-.5029,.647;-3.1175,-.5825,1.3745;-3.1384,-.0068,2.3108;-1.7501,-1.1639,-.8613;-.8357,-.9892,-1.4512;-2.9462,-.6072,-1.6437;-2.8046,.4715,-1.7996;-3.0157,-1.0575,-2.6425;-4.2735,-.1236,.4696;-4.206,.9576,.292;-5.2443,-.2888,.9555;-4.2616,-.8245,-.8913;-4.4113,-1.9036,-.7419;-5.104,-.4739,-1.4995;-3.317,-1.6255,1.6656;-1.8694,-2.2584,-.7937; 0.000000 1.408806 0.000000 2.071423 1.519608 0.000000 1.487563 2.056816 1.419853 0.000000 3.415027 2.784518 1.363809 2.427679 0.000000 2.725496 3.397511 2.427285 1.354221 2.849595 0.000000 4.097940 3.886917 2.368268 2.734433 1.424794 2.417703 0.000000 4.207472 3.278358 2.159322 3.430757 1.083138 3.932336 2.181618 0.000000 3.861626 4.136494 2.772038 2.374263 2.459679 1.416557 1.378991 3.429860 0.000000 5.171236 4.862694 3.350533 3.818100 2.166590 3.393889 1.083846 2.493624 2.122450 0.000000 4.835829 5.209061 3.855995 3.364271 3.432751 2.180496 2.133100 4.309237 1.084376 2.430896 0.000000 2.415198 1.370325 2.787450 3.405935 3.877888 4.755740 5.127471 4.082926 5.491968 6.032709 6.569280 0.000000 3.424787 2.174255 3.291283 4.210431 4.096967 5.523607 5.468916 4.011037 6.062711 6.249970 7.146293 1.083419 0.000000 2.673558 2.340528 3.859025 4.042880 5.099589 5.364149 6.223148 5.435093 6.348506 7.202188 7.387092 1.415040 2.183897 0.000000 3.758436 3.329460 4.842468 5.120568 6.015601 6.447140 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1.045E-5 -10.8135231,9.9661261,0.847397,-5.07025,2.4684188,0.1626823 C01 [X(C19H23B1N1)] 2.6562678 -0.2246817 -1.1398879 0.000010855 0.000005243 0.000027014 0.000011681 -0.000010244 0.000031395 -0.000015956 0.000006824 -0.000034626 -0.000009632 -0.000013435 -0.000037496 0.000014758 -0.000013903 0.000015938 0.000020196 0.000001354 0.000036329 0.000005357 -0.000003250 0.000008204 0.000004807 -0.000006772 -0.000000702 -0.000004223 -0.000002514 0.000006683 0.000004765 -0.000008344 0.000007423 -0.000002824 -0.000007824 0.000011172 0.000000292 0.000007749 -0.000001836 0.000007738 -0.000003814 -0.000003664 0.000004352 0.000002097 -0.000013371 0.000002305 0.000002649 -0.000006727 0.000000485 0.000004316 -0.000005928 -0.000004377 -0.000013185 -0.000006386 0.000000619 0.000001197 -0.000001678 -0.000011010 -0.000030905 -0.000012373 0.000001894 -0.000000323 0.000009608 -0.000009890 -0.000006342 0.000006340 -0.000002990 0.000000034 0.000011937 -0.000001209 -0.000000689 0.000005743 -0.000008131 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AuxInfo=1/0/N:20,24,40,34,37,14,7,12,5,16,9,32,30,2,3,17,6,1,4,29,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4/rA:44nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHHB4CHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;;s17s28;s29;s30;s29;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s30;s32;/rC:.2809,.8895,.4137;.965,2.107,.1654;2.123,1.3669,-.4278;1.4904,.1324,-.1574;3.3329,1.4958,-1.0552;2.1156,-1.0697,-.4561;3.9508,.2802,-1.4111;3.7933,2.4526,-1.2719;3.3755,-.9417,-1.1151;4.9127,.293,-1.9141;3.9211,-1.8363,-1.3874;.4484,3.3366,.4572;.9666,4.2694,.2628;-.8412,3.3051,1.0344;-1.3259,4.2378,1.3097;-1.5099,2.1104,1.2395;-1.0072,.808,.9183;-2.5059,2.17,1.6675;1.574,-2.3205,-.1496;2.257,-3.4993,-.628;3.2241,-3.6784,-.1251;1.6182,-4.3659,-.4437;2.4304,-3.4362,-1.7044;1.0482,-2.477,1.197;.3451,-3.3131,1.2199;1.8569,-2.6685,1.9228;.4956,-1.5928,1.5025;-1.4994,-1.1533,2.1011;-1.9256,-.5416,1.1077;-3.5193,-.2014,1.3524;-3.693,.4822,2.1976;-1.8292,-1.4869,-.239;-.7958,-1.6858,-.5454;-2.5844,-.8725,-1.4264;-2.107,.079,-1.7024;-2.5281,-1.5133,-2.3191;-4.2198,.3429,.0977;-3.7875,1.3159,-.1751;-5.2916,.5216,.2728;-4.055,-.5999,-1.0978;-4.5464,-1.5566,-.8655;-4.5709,-.1881,-1.976;-4.0268,-1.1378,1.6374;-2.2746,-2.4744,-.0259; Gaussian 16 GINC-IRENE4217 PENASFRA cyclo_biphenylene_hydride AS64L-G16RevC.02 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 0 253.02099999999996 AuxInfo=1/0/N:20,24,40,34,37,14,7,12,5,16,9,32,30,2,3,17,6,1,4,29,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4/rA:44nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HNCHHHCHHHHB4CHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;;s17s28;s29;s30;s29;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s30;s32;/rC:.2809,.8895,.4137;.965,2.107,.1654;2.123,1.3669,-.4278;1.4904,.1324,-.1574;3.3329,1.4958,-1.0552;2.1156,-1.0697,-.4561;3.9508,.2802,-1.4111;3.7933,2.4526,-1.2719;3.3755,-.9417,-1.1151;4.9127,.293,-1.9141;3.9211,-1.8363,-1.3874;.4484,3.3366,.4572;.9666,4.2694,.2628;-.8412,3.3051,1.0344;-1.3259,4.2378,1.3097;-1.5099,2.1104,1.2395;-1.0072,.808,.9183;-2.5059,2.17,1.6675;1.574,-2.3205,-.1496;2.257,-3.4993,-.628;3.2241,-3.6784,-.1251;1.6182,-4.3659,-.4437;2.4304,-3.4362,-1.7044;1.0482,-2.477,1.197;.3451,-3.3131,1.2199;1.8569,-2.6685,1.9228;.4956,-1.5928,1.5025;-1.4994,-1.1533,2.1011;-1.9256,-.5416,1.1077;-3.5193,-.2014,1.3524;-3.693,.4822,2.1976;-1.8292,-1.4869,-.239;-.7958,-1.6858,-.5454;-2.5844,-.8725,-1.4264;-2.107,.079,-1.7024;-2.5281,-1.5133,-2.3191;-4.2198,.3429,.0977;-3.7875,1.3159,-.1751;-5.2916,.5216,.2728;-4.055,-.5999,-1.0978;-4.5464,-1.5566,-.8655;-4.5709,-.1881,-1.976;-4.0268,-1.1378,1.6374;-2.2746,-2.4744,-.0259; cyclo_biphenylene_hydride 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 R46 R47 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 24 24 24 28 29 29 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 29 20 24 21 22 23 25 26 27 29 30 32 31 37 43 33 34 44 35 36 40 38 39 40 41 42 1.4184 1.5369 1.3859 1.4969 1.3653 1.4133 1.3689 1.3875 1.4094 1.0837 1.4275 1.3971 1.3826 1.0855 1.0827 1.0846 1.4133 1.0865 1.3843 1.4325 1.0857 1.6434 1.4439 1.454 1.1047 1.0923 1.0921 1.0927 1.1034 1.0865 1.2419 1.6478 1.6482 1.1008 1.5367 1.1025 1.096 1.5355 1.1041 1.0998 1.1003 1.5314 1.0991 1.1006 1.5315 1.1003 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 20 19 19 19 21 21 22 19 19 19 25 25 26 17 17 17 28 28 30 29 29 29 31 31 37 29 29 29 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 29 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 29 29 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 28 30 32 30 32 32 31 37 43 37 43 43 33 34 44 34 44 44 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 88.7572 124.2251 146.9069 91.0328 123.587 145.3592 90.5594 144.9603 124.4445 89.6027 149.4739 120.9203 114.9596 123.3878 121.6523 114.7961 123.6239 121.5798 121.7176 119.6901 118.5816 123.0483 119.1248 117.8208 123.7397 114.3582 121.9007 119.4258 121.367 119.2006 125.5871 117.0043 117.4026 110.7528 127.5659 121.6496 118.3521 116.0835 112.9546 113.311 108.3783 110.7605 107.8501 108.6043 107.7526 109.5416 111.2774 110.9053 108.9635 106.8279 109.2051 107.7507 112.8324 110.1289 108.3465 110.5479 107.2363 113.2591 113.1289 107.9557 109.5679 104.85 107.5762 112.8099 111.9416 109.3721 108.6742 105.7797 107.9761 109.0697 111.6695 112.1858 106.1462 108.4615 109.0814 109.6878 111.8131 111.7292 106.1937 107.9935 109.2041 112.3624 108.6254 110.2518 108.813 110.0394 106.5579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 6 6 6 20 20 20 17 17 17 28 28 28 32 32 32 17 17 17 28 28 28 30 30 30 29 29 29 31 31 31 43 43 43 29 29 29 33 33 33 44 44 44 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 29 29 29 29 29 29 20 20 20 20 20 20 24 24 24 24 24 24 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 3 12 3 12 3 6 3 6 16 29 16 29 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 20 24 6 11 6 11 15 16 15 16 17 18 17 18 1 29 1 29 28 30 32 28 30 32 21 22 23 21 22 23 25 26 27 25 26 27 31 37 43 31 37 43 31 37 43 33 34 44 33 34 44 33 34 44 38 39 40 38 39 40 38 39 40 35 36 40 35 36 40 35 36 40 37 41 42 37 41 42 37 41 42 34 41 42 34 41 42 34 41 42 1.5973 -179.6848 -175.5089 3.2091 -1.6916 177.5304 173.9237 -6.8543 -4.0617 173.897 -178.7576 -0.7989 -1.7367 175.8361 -179.8577 -2.2848 -179.6061 -0.0368 -1.8615 177.7077 1.6026 -177.9368 -176.7079 3.7527 -178.1529 1.6648 -1.0963 178.7214 177.2765 -2.57 -3.6303 176.5232 -1.2958 179.9095 178.8831 0.0883 1.3513 -179.5615 -178.7987 0.2885 174.0157 -46.7333 -5.8208 133.4303 1.1641 -177.9344 179.9718 0.8733 179.3278 -1.62 -1.0941 177.9581 0.3994 -178.6794 179.4537 0.3749 2.3771 -175.7223 -178.5474 3.3533 75.8435 -164.5939 -44.8096 -106.3989 13.1637 132.948 69.5583 -170.7805 -52.7755 -70.8968 48.7644 166.7694 159.3556 -80.0953 41.6834 -59.2419 61.3071 -176.9142 -54.9316 70.5193 -170.5601 64.2862 -170.2629 -51.3422 -176.3693 -50.9184 68.0022 51.107 -71.8422 168.5321 -67.8503 169.2005 49.5748 174.2291 51.2799 -68.3458 -64.929 177.5384 54.7926 62.4835 -55.0491 -177.7949 175.9313 58.3987 -64.3471 63.7394 -179.2622 -56.4471 -61.5233 55.475 178.2902 -175.8189 -58.8205 63.9946 58.4475 -61.9922 -178.4091 -62.0917 177.4686 61.0516 -177.2871 62.2732 -54.1438 -57.1082 63.2231 179.6294 63.6061 -176.0626 -59.6563 178.6705 -60.9982 55.4081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00362 0.00367 0.00430 0.00469 0.00527 0.00548 0.00582 0.00875 0.00988 0.01118 0.01345 0.01375 0.01492 0.01580 0.01651 0.01822 0.01860 0.02077 0.02141 0.02309 0.02501 0.02632 0.02902 0.02971 0.03165 0.03244 0.03384 0.03404 0.03521 0.03595 0.03766 0.03859 0.03901 0.03944 0.04529 0.04777 0.05604 0.05620 0.05739 0.05880 0.06137 0.06221 0.06255 0.06296 0.06665 0.06834 0.07267 0.07374 0.07511 0.09763 0.10089 0.10382 0.10668 0.11026 0.11580 0.11914 0.11974 0.12414 0.12517 0.12858 0.13341 0.13593 0.15546 0.15998 0.16331 0.16632 0.16933 0.16994 0.17475 0.17944 0.17995 0.18344 0.18432 0.18870 0.19094 0.19362 0.19651 0.19977 0.20003 0.21583 0.21978 0.24245 0.24675 0.25158 0.26593 0.26827 0.27262 0.28157 0.28953 0.30155 0.30673 0.31056 0.31100 0.31322 0.31458 0.31684 0.31812 0.32053 0.32445 0.32573 0.32754 0.33196 0.33882 0.33950 0.34142 0.34366 0.34683 0.35329 0.35614 0.35841 0.35947 0.36209 0.36687 0.36749 0.37114 0.38361 0.38913 0.40401 0.44632 0.45914 0.47771 0.48178 0.50233 0.51568 0.53013 0.85525 Angle between quadratic step and forces= 66.17 degrees. 1 2 0.00036302 0.00000011 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.68046 2.90433 2.61891 2.82879 2.58001 2.67072 2.58692 2.62192 2.66332 2.04786 2.69768 2.64007 2.61271 2.05132 2.04603 2.04957 2.67072 2.05325 2.61601 2.70701 2.05171 3.10552 2.72854 2.74774 2.08750 2.06406 2.06377 2.06489 2.08513 2.05313 2.34694 3.11398 3.11458 2.08021 2.90394 2.08346 2.07122 2.90164 2.08642 2.07826 2.07925 2.89388 2.07705 2.07979 2.89409 2.07925 2.07603 1.54911 2.16814 2.56401 1.58882 2.15700 2.53700 1.58056 2.53003 2.17197 1.56386 2.60881 2.11046 2.00642 2.15352 2.12323 2.00357 2.15764 2.12197 2.12437 2.08899 2.06964 2.14760 2.07912 2.05636 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-0.00023 -0.00026 -0.00023 -0.00008 -0.00012 -0.00009 -0.00009 -0.00009 -0.00007 -0.00024 -0.00024 -0.00022 -0.00026 -0.00012 -0.00021 -0.00033 -0.00019 -0.00028 -0.00028 -0.00015 -0.00023 -0.00011 -0.00001 -0.00001 -0.00009 0.00001 0.00000 -0.00012 -0.00002 -0.00003 0.00013 0.00010 0.00011 0.00026 0.00023 0.00024 0.00032 0.00028 0.00030 0.00005 -0.00001 0.00003 0.00006 -0.00000 0.00004 0.00010 0.00003 0.00008 -0.00005 -0.00012 -0.00010 -0.00007 -0.00014 -0.00012 -0.00007 -0.00014 -0.00012 0.00005 0.00015 0.00015 0.00007 0.00017 0.00017 0.00010 0.00020 0.00020 2.68045 2.90433 2.61890 2.82880 2.58003 2.67075 2.58692 2.62191 2.66331 2.04786 2.69767 2.64013 2.61271 2.05132 2.04602 2.04957 2.67071 2.05326 2.61601 2.70702 2.05171 3.10543 2.72852 2.74778 2.08748 2.06405 2.06378 2.06490 2.08513 2.05312 2.34697 3.11400 3.11451 2.08024 2.90390 2.08346 2.07123 2.90169 2.08643 2.07826 2.07926 2.89387 2.07706 2.07979 2.89410 2.07925 2.07604 1.54912 2.16813 2.56397 1.58882 2.15701 2.53698 1.58056 2.53009 2.17194 1.56385 2.60879 2.11048 2.00643 2.15353 2.12322 2.00354 2.15767 2.12197 2.12437 2.08898 2.06965 2.14762 2.07910 2.05636 2.15964 1.99592 2.12760 2.08439 2.11825 2.08043 2.19191 2.04214 2.04903 1.93300 2.22649 2.12314 2.06557 2.02600 1.97144 1.97768 1.89154 1.93310 1.88231 1.89551 1.88069 1.91182 1.94217 1.93569 1.90178 1.86449 1.90598 1.88054 1.96929 1.92216 1.89103 1.92947 1.87158 1.97678 1.97453 1.88401 1.91236 1.83001 1.87755 1.96897 1.95369 1.90897 1.89664 1.84621 1.88454 1.90360 1.94891 1.95812 1.85261 1.89299 1.90385 1.91447 1.95148 1.94997 1.85344 1.88483 1.90601 1.96106 1.89595 1.92418 1.89918 1.92057 1.85977 0.02795 -3.13636 -3.06277 0.05610 -0.02960 3.09720 3.03492 -0.12146 -0.07112 3.03480 -3.11949 -0.01356 -0.03039 3.06976 -3.13869 -0.03854 -3.13458 -0.00057 -0.03295 3.10106 0.02805 -3.10479 -3.08470 0.06564 -3.11041 0.02798 -0.01907 3.11932 3.09521 -0.04348 -0.06362 3.08087 -0.02275 3.13993 3.12199 0.00148 0.02377 -3.13381 -3.12066 0.00494 3.03715 -0.81578 -0.10135 2.32890 0.02033 -3.10547 3.14106 0.01527 3.12981 -0.02834 -0.01921 3.10582 0.00687 -3.11856 3.13194 0.00650 0.04173 -3.06666 -3.11608 0.05872 1.32395 -2.87249 -0.78189 -1.85682 0.22992 2.32052 1.21379 -2.98094 -0.92134 -1.23747 0.85098 2.91059 2.78119 -1.39802 0.72744 -1.03421 1.06977 -3.08796 -0.95900 1.23067 -2.97704 1.12168 -2.97184 -0.89637 -3.07851 -0.88884 1.18663 0.89188 -1.25389 2.94143 -1.18430 2.95311 0.86525 3.04076 0.89498 -1.19288 -1.13310 3.09873 0.95642 1.09080 -0.96056 -3.10287 3.07089 1.01953 -1.12277 1.11252 -3.12873 -0.98516 -1.07372 0.96822 3.11179 -3.06852 -1.02658 1.11699 1.02005 -1.08209 -3.11393 -1.08377 3.09727 1.06543 -3.09432 1.08673 -0.94511 -0.99668 1.10360 3.13528 1.11020 -3.07271 -1.04103 3.11848 -1.06442 0.96725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001528 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.353146e-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 R46 R47 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 24 24 24 28 29 29 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 29 20 24 21 22 23 25 26 27 29 30 32 31 37 43 33 34 44 35 36 40 38 39 40 41 42 1.4184 1.5369 1.3859 1.4969 1.3653 1.4133 1.3689 1.3875 1.4094 1.0837 1.4275 1.3971 1.3826 1.0855 1.0827 1.0846 1.4133 1.0865 1.3843 1.4325 1.0857 1.6434 1.4439 1.454 1.1047 1.0923 1.0921 1.0927 1.1034 1.0865 1.2419 1.6478 1.6482 1.1008 1.5367 1.1025 1.096 1.5355 1.1041 1.0998 1.1003 1.5314 1.0991 1.1006 1.5315 1.1003 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 20 19 19 19 21 21 22 19 19 19 25 25 26 17 17 17 28 28 30 29 29 29 31 31 37 29 29 29 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 29 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 29 29 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 28 30 32 30 32 32 31 37 43 37 43 43 33 34 44 34 44 44 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 88.7572 124.2251 146.9069 91.0328 123.587 145.3592 90.5594 144.9603 124.4445 89.6027 149.4739 120.9203 114.9596 123.3878 121.6523 114.7961 123.6239 121.5798 121.7176 119.6901 118.5816 123.0483 119.1248 117.8208 123.7397 114.3582 121.9007 119.4258 121.367 119.2006 125.5871 117.0043 117.4026 110.7528 127.5659 121.6496 118.3521 116.0835 112.9546 113.311 108.3783 110.7605 107.8501 108.6043 107.7526 109.5416 111.2774 110.9053 108.9635 106.8279 109.2051 107.7507 112.8324 110.1289 108.3465 110.5479 107.2363 113.2591 113.1289 107.9557 109.5679 104.85 107.5762 112.8099 111.9416 109.3721 108.6742 105.7797 107.9761 109.0697 111.6695 112.1858 106.1462 108.4615 109.0814 109.6878 111.8131 111.7292 106.1937 107.9935 109.2041 112.3624 108.6254 110.2518 108.813 110.0394 106.5579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 6 6 6 20 20 20 17 17 17 28 28 28 32 32 32 17 17 17 28 28 28 30 30 30 29 29 29 31 31 31 43 43 43 29 29 29 33 33 33 44 44 44 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 29 29 29 29 29 29 20 20 20 20 20 20 24 24 24 24 24 24 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 3 12 3 12 3 6 3 6 16 29 16 29 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 20 24 6 11 6 11 15 16 15 16 17 18 17 18 1 29 1 29 28 30 32 28 30 32 21 22 23 21 22 23 25 26 27 25 26 27 31 37 43 31 37 43 31 37 43 33 34 44 33 34 44 33 34 44 38 39 40 38 39 40 38 39 40 35 36 40 35 36 40 35 36 40 37 41 42 37 41 42 37 41 42 34 41 42 34 41 42 34 41 1.5973 -179.6848 -175.5089 3.2091 -1.6916 177.5304 173.9237 -6.8543 -4.0617 173.897 -178.7576 -0.7989 -1.7367 175.8361 -179.8577 -2.2848 -179.6061 -0.0368 -1.8615 177.7077 1.6026 -177.9368 -176.7079 3.7527 -178.1529 1.6648 -1.0963 178.7214 177.2765 -2.57 -3.6303 176.5232 -1.2958 179.9095 178.8831 0.0883 1.3513 -179.5615 -178.7987 0.2885 174.0157 -46.7333 -5.8208 133.4303 1.1641 -177.9344 179.9718 0.8733 179.3278 -1.62 -1.0941 177.9581 0.3994 -178.6794 179.4537 0.3749 2.3771 -175.7223 -178.5474 3.3533 75.8435 -164.5939 -44.8096 -106.3989 13.1637 132.948 69.5583 -170.7805 -52.7755 -70.8968 48.7644 166.7694 159.3556 -80.0953 41.6834 -59.2419 61.3071 -176.9142 -54.9316 70.5193 -170.5601 64.2862 -170.2629 -51.3422 -176.3693 -50.9184 68.0022 51.107 -71.8422 168.5321 -67.8503 169.2005 49.5748 174.2291 51.2799 -68.3458 -64.929 177.5384 54.7926 62.4835 -55.0491 -177.7949 175.9313 58.3987 -64.3471 63.7394 -179.2622 -56.4471 -61.5233 55.475 178.2902 -175.8189 -58.8205 63.9946 58.4475 -61.9922 -178.4091 -62.0917 177.4686 61.0516 -177.2871 62.2732 -54.1438 -57.1082 63.2231 179.6294 63.6061 -176.0626 -59.6563 178.6705 -60.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.418441 0.000000 2.080703 1.496933 0.000000 1.536905 2.068693 1.413283 0.000000 3.440883 2.733202 1.368938 2.461690 0.000000 2.821492 3.435348 2.436719 1.387463 2.902148 0.000000 4.143569 3.839008 2.342773 2.765403 1.409367 2.470252 0.000000 4.197765 3.191337 2.163583 3.453848 1.083680 3.985799 2.182571 0.000000 3.907214 4.092010 2.714818 2.371559 2.438589 1.427548 1.382586 3.423472 0.000000 5.217985 4.816555 3.338309 3.850195 2.163371 3.436031 1.085510 2.515787 2.127412 0.000000 4.891256 5.167165 3.796602 3.361087 3.399936 2.171338 2.116854 4.292391 1.082710 2.407262 0.000000 2.453286 1.365285 2.732711 3.425038 3.741163 4.798901 5.009952 3.867780 5.416991 5.900555 6.497822 0.000000 3.452045 2.164538 3.199793 4.191134 3.876693 5.508385 5.255560 3.694037 5.903878 6.010102 6.980777 1.084586 0.000000 2.734912 2.335166 3.831676 4.113754 5.006329 5.486631 6.172081 5.246415 6.358919 7.132595 7.414772 1.413282 2.189459 0.000000 3.820442 3.331292 4.812062 5.190178 5.900423 6.567408 7.135040 6.004774 7.403287 8.054398 8.467544 2.164895 2.520433 1.086536 0.000000 2.319386 2.697874 4.065788 3.855551 5.394026 5.111936 6.339907 5.877729 6.222981 7.382207 7.209163 2.439360 3.427563 1.384332 2.136485 0.000000 1.385870 2.478688 3.452947 2.802069 4.817093 3.894448 5.503359 5.526908 5.138480 6.582778 6.049520 2.953901 4.038178 2.505279 3.466712 1.432489 0.000000 3.313340 3.782470 5.144138 4.842763 6.477559 6.030221 7.398534 6.956971 7.212189 8.449021 8.166325 3.399043 4.294029 2.111883 2.407479 1.085719 2.159262 0.000000 3.506168 4.480292 3.738371 2.454294 4.298598 1.397066 3.742198 5.382112 2.465470 4.592444 2.697240 5.799870 6.630625 6.235577 7.317770 5.574278 4.194120 6.333424 0.000000 4.924521 5.807689 4.872098 3.741383 5.127486 2.439769 4.215052 6.180594 2.833674 4.805042 2.472096 7.153913 7.925289 7.659096 8.743758 7.010336 5.621260 7.752103 1.443881 0.000000 5.460602 6.217674 5.172908 4.186758 5.258293 2.853748 4.225218 6.263272 2.914237 4.671625 2.339295 7.566696 8.271277 8.163384 9.242683 7.601506 6.254657 8.381566 2.137147 1.104655 0.000000 5.490252 6.534287 5.755002 4.509218 6.137920 3.333591 5.288010 7.204797 3.906944 5.892468 3.548566 7.842834 8.688621 8.190141 9.261000 7.386543 5.959679 8.011531 2.066952 1.092255 1.775662 0.000000 5.274245 6.030801 4.979299 4.001424 5.055773 2.694001 4.026058 6.059908 2.731894 4.484756 2.209586 7.380521 8.086275 7.978046 9.060003 7.413252 6.058769 8.195479 2.096510 1.092102 1.784014 1.764406 0.000000 3.540472 4.699348 4.309297 2.972915 5.106344 2.419164 4.777964 6.158832 3.621976 5.682027 3.916937 5.891084 6.811174 6.085078 7.122957 5.252536 3.884995 5.869191 1.454040 2.415907 2.815304 2.566143 3.353831 0.000000 4.279626 5.556385 5.270456 3.883232 6.101499 3.313085 5.730182 7.165337 4.500995 6.609746 4.665441 6.694084 7.667813 6.726155 7.734014 5.731902 4.347704 6.196160 2.090718 2.665474 3.198664 2.344636 3.593755 1.092694 0.000000 4.173711 5.166180 4.677635 3.508012 5.328068 2.877905 4.918770 6.338874 3.810080 5.729756 3.988810 6.339806 7.189005 6.614542 7.629026 5.885508 4.614940 6.519958 2.120411 2.712345 2.661463 2.922149 3.751636 1.103401 1.787480 0.000000 2.719069 3.961941 3.890282 2.592488 4.912375 2.595035 4.892408 5.910777 3.945786 5.894047 4.488243 5.039286 6.010313 5.098585 6.111532 4.219580 2.892003 4.816154 2.102866 3.357971 3.800466 3.569100 4.174383 1.086469 1.749791 1.785108 0.000000 3.192110 4.522108 5.086088 3.961335 6.350636 4.428813 6.640412 7.238218 5.844032 7.702466 6.482069 5.162892 6.234221 4.631154 5.451578 3.375467 2.342560 3.499325 3.984204 5.202094 5.800331 5.149464 5.927575 3.009965 2.973743 3.686764 2.128773 0.000000 2.719992 4.032173 4.731943 3.704518 6.039929 4.365269 6.446070 6.879920 5.762119 7.522615 6.487301 4.593444 5.676632 3.997252 4.821083 2.687601 1.643370 2.828974 4.122190 5.408718 6.154569 5.439780 5.938079 3.549210 3.584590 4.415291 2.668934 1.241947 0.000000 4.063584 5.181326 6.120786 5.242834 7.458490 5.981325 7.979406 8.210004 7.360282 9.056054 8.095540 5.390879 6.426378 4.423608 4.951681 3.065098 2.741841 2.598082 5.717331 6.939930 7.729519 6.852969 7.430053 5.105276 4.963134 5.942584 4.251808 2.355034 1.647848 0.000000 4.375005 5.335452 6.442207 5.704035 7.808438 6.571955 8.455294 8.483227 7.935038 9.539395 8.729370 5.322453 6.308639 4.177856 4.527307 2.887094 2.992710 2.130564 6.411395 7.696638 8.399535 7.660956 8.250745 5.677760 5.627225 6.387754 4.725848 2.737867 2.315122 1.100802 0.000000 3.244288 4.570167 4.878419 3.694292 6.017410 3.972687 6.156635 6.942476 5.305931 7.171213 5.874176 5.379413 6.418887 5.055699 5.951718 3.902302 2.698389 4.179177 3.504908 4.571389 5.509198 4.496167 4.908232 3.364725 3.192270 4.433545 2.906682 2.386584 1.648163 2.653559 3.645264 0.000000 2.951489 4.241577 4.225174 2.946670 5.237246 2.977203 5.210063 6.222052 4.275246 6.194825 4.793776 5.270521 6.262859 5.235159 6.229861 4.255214 2.899354 4.763286 2.485006 3.551724 4.506267 3.608431 3.849038 2.657402 2.658111 3.754196 2.422870 2.789660 2.306164 3.636255 4.540705 1.096044 0.000000 3.834155 4.899924 5.307691 4.384503 6.384436 4.803131 6.636070 7.194088 5.968374 7.602782 6.576561 5.519337 6.473183 5.152356 5.931719 4.142405 3.287783 4.340025 4.584620 5.565595 6.580620 5.552590 5.638890 4.759381 4.641191 5.845273 4.310915 3.701205 2.639205 3.007718 4.024638 1.535481 2.153307 0.000000 3.291951 4.127735 4.601751 3.915490 5.658516 4.550066 6.068140 6.374374 5.607529 7.026153 6.332894 4.669705 5.555898 4.415853 5.194018 3.624591 2.934130 3.985921 4.660306 5.744813 6.710196 5.934571 5.739724 4.989426 5.104751 6.033484 4.454236 4.043971 2.883531 3.377111 4.229383 2.161165 2.484484 1.099770 0.000000 4.596967 5.610752 5.788337 4.850688 6.708448 5.023061 6.783557 7.535548 6.052130 7.667579 6.524093 6.331623 7.233135 6.108064 6.905666 5.179918 4.264093 5.427764 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2.499284 3.425864 4.083790 4.262333 2.798620 2.590014 3.781866 2.761047 0.000000 0.4445130 0.2584976 0.1877273 1 -817.444659754 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.05D-14 1.00D-09 XBig12= 1.56D+02 3.52D+00. AX will form 65 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.05D-14 1.00D-09 XBig12= 1.52D+01 5.06D-01. 132 vectors produced by pass 2 Test12= 4.05D-14 1.00D-09 XBig12= 4.07D-01 1.12D-01. 132 vectors produced by pass 3 Test12= 4.05D-14 1.00D-09 XBig12= 5.07D-03 7.93D-03. 132 vectors produced by pass 4 Test12= 4.05D-14 1.00D-09 XBig12= 5.21D-05 5.84D-04. 132 vectors produced by pass 5 Test12= 4.05D-14 1.00D-09 XBig12= 3.83D-07 3.83D-05. 131 vectors produced by pass 6 Test12= 4.05D-14 1.00D-09 XBig12= 2.59D-09 2.92D-06. 58 vectors produced by pass 7 Test12= 4.05D-14 1.00D-09 XBig12= 1.71D-11 2.34D-07. 4 vectors produced by pass 8 Test12= 4.05D-14 1.00D-09 XBig12= 1.26D-13 1.90D-08. 3 vectors produced by pass 9 Test12= 4.05D-14 1.00D-09 XBig12= 8.81D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 988 with 135 vectors. Isotropic polarizability for W= 0.000000 304.52 Bohr**3. 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4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10454 0.88457 0.22995 0.21062 0.18375 0.76021 0.51423 0.49902 0.45717 0.46945 0.09472 0.22490 0.33861 0.07786 0.05002 -0.12714 -0.01339 0.00751 0.01348 0.01008 0.01858 0.02834 1.10445 0.88452 0.20786 0.24822 0.17905 0.76154 0.49829 0.53542 0.45307 0.43691 0.22037 0.08110 0.31549 -0.34101 -0.02920 0.00636 -0.03246 0.00749 0.00757 0.01818 0.02062 0.02618 1.10449 0.88451 0.22574 0.22493 0.18101 0.76583 0.50533 0.52624 0.44856 0.42704 0.14542 0.21544 0.26758 -0.29359 -0.06850 -0.05862 -0.01877 0.01047 0.01485 0.01202 0.02082 0.02352 1.10446 0.88461 0.20694 0.23848 0.18503 0.75842 0.49994 0.52620 0.46269 0.45397 0.23807 0.05926 0.35314 0.06421 -0.05818 0.18830 -0.06437 0.00771 0.00773 0.01518 0.01862 0.02494 1.10433 0.88474 0.22395 0.22811 0.19182 0.74552 0.51360 0.51579 0.47190 0.49366 0.24114 0.20489 0.34895 0.13393 -0.02159 0.09637 0.04743 0.00739 0.00819 0.00854 0.01641 0.01799 1.10451 0.88472 0.21670 0.21890 0.18884 0.75782 0.51247 0.50511 0.46977 0.41665 0.16803 0.06527 0.32689 0.00844 0.12505 0.17166 -0.07211 0.01031 0.00959 0.02041 0.02857 0.03074 1.10443 0.88474 0.21593 0.23709 0.18232 0.75472 0.49928 0.53076 0.45090 0.42842 0.27974 0.15512 0.35010 0.27266 0.06175 -0.05111 0.03340 0.00442 0.00649 0.01457 0.01912 0.01545 0.27187 0.50009 0.05001 -0.01869 0.00666 0.01211 0.00649 1.10437 0.88473 0.21414 0.23394 0.19210 0.74790 0.49748 0.52332 0.47006 0.46166 0.23566 0.24638 0.36329 0.02251 0.06785 -0.10734 0.03744 0.00678 0.00805 0.00844 0.01548 0.01598 0.27324 0.49821 0.04059 -0.04553 0.01240 0.00422 0.00795 0.27415 0.48851 0.06281 -0.01847 0.00731 0.01168 0.00700 1.10436 0.88470 0.22188 0.23335 0.18675 0.74747 0.51427 0.51776 0.46360 0.49134 0.21236 0.23790 0.35363 0.14915 0.01072 0.04461 0.04385 0.00671 0.00780 0.00888 0.01687 0.01925 0.27218 0.50087 0.05233 -0.02884 0.00690 0.01178 0.00644 1.10442 0.88472 0.22160 0.23279 0.18144 0.75254 0.50825 0.52118 0.45028 0.44711 0.20249 0.23606 0.35565 0.03206 -0.03329 0.08134 -0.00574 0.00611 0.00917 0.00814 0.01744 0.01796 0.27350 0.49906 0.05088 -0.04684 0.00654 0.01125 0.00665 1.10447 0.88466 0.21946 0.23612 0.17623 0.75613 0.50539 0.52686 0.43789 0.46513 0.29004 0.15642 0.36459 -0.23826 0.03850 -0.00451 0.05124 0.00404 0.00602 0.01140 0.02158 0.01591 1.10468 0.88451 0.22130 0.23821 0.15357 0.76502 0.51050 0.55259 0.39142 0.58010 0.22931 0.19314 0.30463 -0.02760 -0.06002 0.06232 -0.06292 0.00556 0.00949 0.01016 0.02066 0.01438 0.27516 0.48379 0.07962 -0.02118 0.01343 0.00433 0.00711 1.09529 0.89602 0.30486 0.23165 0.26073 0.83578 0.67230 0.55036 0.60279 0.69890 0.52821 0.29301 0.40462 -0.42907 -0.08595 -0.10485 -0.07526 0.00919 0.00384 0.00717 0.00533 0.00953 1.10435 0.88490 0.21523 0.20061 0.22111 0.73774 0.51365 0.48684 0.52175 0.48349 0.31338 0.23795 0.32532 0.12151 0.00284 -0.01580 -0.01608 0.01615 0.00860 0.00921 0.01414 0.01948 0.27183 0.48151 0.07546 0.00013 0.01098 0.00373 0.00599 0.27339 0.48184 0.05074 0.00523 0.00731 0.00905 0.00505 0.27349 0.48119 0.05244 0.00812 0.00489 0.00372 0.01302 1.10437 0.88484 0.21918 0.23158 0.18558 0.73946 0.52039 0.54015 0.46092 0.49927 0.30161 0.38643 0.18263 0.09736 0.04331 0.00476 -0.01087 0.02005 0.02139 0.00681 0.00451 0.01277 0.27379 0.48035 0.05630 -0.01922 0.00858 0.00928 0.00314 0.27214 0.48834 0.08127 -0.01339 0.00846 0.00500 0.00707 0.27131 0.44613 0.07726 0.04335 0.00892 0.01129 0.00432 0.26041 0.53833 0.34224 -0.02012 0.00268 0.00333 0.00520 1.13188 0.85509 0.16465 0.15985 0.16702 0.58471 0.36869 0.36620 0.37552 0.13574 0.14170 0.11287 0.17857 0.23999 0.11014 0.03229 0.10819 0.02206 0.01606 0.02312 0.02130 0.02614 1.10439 0.88491 0.23090 0.20272 0.19796 0.73158 0.54528 0.48123 0.47492 0.50700 0.39468 0.34048 0.27912 0.00085 -0.01687 0.01523 0.02987 0.00825 0.00970 0.01286 0.00601 0.00978 0.27366 0.49185 0.12468 -0.01417 0.00666 0.00771 0.00890 1.10438 0.88491 0.20639 0.20932 0.21712 0.73169 0.48891 0.49569 0.51935 0.49585 0.32182 0.35804 0.32171 -0.05998 -0.00813 -0.02663 -0.06307 0.01100 0.00973 0.00734 0.01078 0.00762 0.27440 0.47169 0.10917 -0.05658 0.01290 0.00556 0.00619 1.10437 0.88499 0.20733 0.21336 0.21163 0.73463 0.50384 0.50664 0.50425 0.47361 0.23523 0.32886 0.31622 -0.00461 -0.02404 0.01767 0.01945 0.01361 0.00972 0.01418 0.01254 0.01149 0.27397 0.48421 0.08035 -0.00487 0.00606 0.01048 0.00473 0.27526 0.49531 0.08395 -0.01601 0.00456 0.00730 0.00946 1.10437 0.88498 0.21089 0.21014 0.21134 0.73462 0.49968 0.50265 0.51375 0.47043 0.33324 0.30382 0.22865 -0.07293 0.05792 -0.07302 -0.01305 0.01585 0.00897 0.01362 0.01492 0.00787 0.27457 0.48192 0.10245 0.01261 0.00619 0.01053 0.00493 0.27524 0.49511 0.09096 -0.02223 0.01158 0.00494 0.00482 1.10436 0.88499 0.21114 0.21133 0.21130 0.73736 0.50882 0.50568 0.50588 0.46142 0.26624 0.30588 0.28557 0.24486 -0.00390 -0.00461 0.03276 0.01167 0.01321 0.01094 0.01090 0.01306 0.27403 0.48984 0.08699 0.01058 0.00582 0.01043 0.00489 0.27492 0.49532 0.08038 -0.01602 0.00628 0.00576 0.00942 0.27278 0.49056 0.10857 -0.00841 0.00741 0.01022 0.00493 0.27271 0.49289 0.11166 0.00786 0.00574 0.01056 0.00614 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C H C H H C H C H C C H N C H H H C H H H H B C H C H C H H C H H C H H H H -0.037085 0.389958 0.435671 -0.175343 -0.483084 -0.168357 -0.450298 0.171463 -0.250213 0.208922 0.166999 -0.477215 0.178341 -0.231715 0.198964 -0.029335 -0.101011 0.157740 0.285542 -0.406374 0.150374 0.167378 0.163128 -0.456507 0.187778 0.151103 0.137412 -0.132068 -0.341759 -0.450859 0.100724 -0.243830 0.176665 -0.294958 0.145075 0.140170 -0.168680 0.106793 0.139587 -0.528860 0.117419 0.143947 0.113942 0.092453 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 24 29 30 32 34 37 40 C C C C C C C C C C C C N C C B C C C C C -0.037085 0.389958 0.435671 -0.175343 -0.311621 -0.168357 -0.241376 -0.083215 -0.298874 -0.032751 0.128405 -0.101011 0.285542 0.074507 0.019786 -0.473826 -0.236193 0.025288 -0.009714 0.077701 -0.267494 -1.00000 347.661 -19.846 338.853 -54.584 10.340 227.033 302.347 -9.494 318.380 -45.425 5.224 228.461 -6.1057 0.0004 0.0005 0.0007 11.1598 15.8265 39.9713 71.1724 79.3185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6109 71.0643 78.9125 95.6861 118.8129 134.8743 157.3316 169.6468 186.8273 204.2312 247.6346 258.4468 286.0086 298.6010 309.8592 340.7371 353.5120 358.5141 374.4349 389.9264 415.4244 444.6924 465.4214 473.3512 494.4546 500.4670 567.0148 572.3014 610.3326 626.9667 645.3328 676.9716 728.9813 732.6987 740.4353 744.1576 776.4191 782.1862 785.5091 818.9522 830.1315 844.1736 861.0780 892.0109 893.5925 902.8034 915.1048 958.1714 975.8470 983.7082 991.1757 999.3344 1004.2370 1010.5943 1033.9823 1044.9108 1067.4729 1069.9056 1078.3485 1092.3593 1100.7790 1109.0463 1123.5200 1129.2493 1156.6688 1174.8034 1178.2058 1185.6057 1194.1597 1203.4866 1228.4202 1239.8508 1251.4162 1259.5849 1287.1551 1295.4339 1300.2803 1305.9346 1321.1840 1361.5806 1374.3091 1381.2478 1391.0088 1397.7891 1437.3738 1454.2498 1472.2554 1476.3835 1481.1020 1488.0851 1489.7641 1494.3983 1496.9194 1501.1199 1504.1100 1504.7457 1508.2683 1521.4632 1538.1489 1622.5379 1647.1744 1663.6691 1727.2954 2243.9633 2941.7432 2950.4333 2956.8221 2964.0878 2978.1708 2980.5099 2996.1336 3003.3000 3019.4827 3020.3878 3039.3396 3074.0642 3079.9828 3095.9475 3126.6004 3162.2980 3176.6382 3188.2587 3192.7508 3195.9505 3204.9317 3221.1640 4.2582 3.4771 3.5286 2.9544 3.9583 3.8417 3.2741 3.0599 3.2362 3.0224 1.9708 1.7242 2.0188 1.8732 1.6569 2.9616 3.4983 2.5147 2.4307 2.7559 3.0691 3.8962 3.3998 3.3718 3.4496 2.1309 3.6164 3.7788 5.8328 3.8895 5.8724 3.2438 3.3561 2.0056 2.3912 3.3101 1.5404 3.5033 1.4842 2.9389 2.1781 2.3134 2.0998 1.5171 1.7825 1.8824 1.4578 1.5940 1.2870 2.5304 1.3805 3.7787 4.5766 1.3712 1.7144 2.3579 2.3270 1.3544 1.6231 1.4143 1.7005 1.5870 1.8227 1.3224 2.4500 1.5187 1.6048 1.5297 1.7513 2.0743 2.4938 1.5059 1.6563 1.4986 1.3169 2.3487 3.5181 1.3046 1.2781 1.3639 1.5402 1.5161 2.7291 2.4479 2.4553 1.2133 1.1876 1.1145 1.1476 1.1297 1.1216 1.1297 1.7464 1.1860 1.6075 1.3653 1.2001 1.3630 1.7548 8.5770 8.8319 6.6191 8.1389 1.0821 1.0591 1.0720 1.0586 1.0636 1.0647 1.0641 1.0722 1.0860 1.0947 1.0975 1.1006 1.0853 1.0734 1.0828 1.1037 1.0859 1.0874 1.0903 1.0956 1.0956 1.0942 1.0917 0.0035 0.0103 0.0129 0.0159 0.0329 0.0412 0.0477 0.0519 0.0666 0.0743 0.0712 0.0679 0.0973 0.0984 0.0937 0.2026 0.2576 0.1904 0.2008 0.2469 0.3121 0.4540 0.4339 0.4451 0.4969 0.3145 0.6850 0.7292 1.2802 0.9008 1.4409 0.8759 1.0508 0.6344 0.7724 1.0800 0.5471 1.2628 0.5396 1.1613 0.8843 0.9713 0.9173 0.7112 0.8386 0.9040 0.7193 0.8622 0.7221 1.4427 0.7991 2.2234 2.7194 0.8251 1.0799 1.5168 1.5623 0.9135 1.1120 0.9943 1.2140 1.1501 1.3556 0.9936 1.9312 1.2349 1.3126 1.2669 1.4714 1.7701 2.2172 1.3639 1.5282 1.4008 1.2855 2.3222 3.5045 1.3109 1.3144 1.4897 1.7139 1.7042 3.1112 2.8179 2.9888 1.5118 1.5167 1.4313 1.4832 1.4738 1.4667 1.4864 2.3056 1.5746 2.1427 1.8214 1.6085 1.8590 2.4461 13.3039 14.1183 10.7940 14.3070 3.2104 5.3998 5.4983 5.4531 5.5059 5.5638 5.5697 5.6706 5.7714 5.8806 5.8990 5.9899 6.0426 5.9992 6.1151 6.3569 6.3978 6.4651 6.5298 6.5803 6.5930 6.6217 6.6737 0.1738 1.1229 1.6714 1.7768 4.5196 0.2689 2.2744 3.3436 1.1008 0.2597 1.9557 1.3070 0.7198 10.0379 0.3404 1.6714 4.8018 0.7190 0.8541 0.9046 0.6533 0.3308 1.1487 1.2631 2.3531 1.5611 2.2128 7.2041 0.8310 3.9244 3.6583 0.9888 4.2485 8.3607 11.1288 18.9219 1.6836 5.5514 114.0703 3.8945 0.1646 1.1638 6.2951 3.4172 10.6316 6.3972 0.7458 3.2861 1.1387 12.3873 30.5754 46.4215 16.6660 8.1898 5.8823 12.1641 15.9748 0.2533 14.0047 13.6041 33.0862 1.5244 16.1163 7.3311 50.7532 34.8202 21.9572 27.0021 26.1279 4.0639 11.5550 3.9822 20.0978 12.3783 7.1826 11.3081 12.5595 4.3715 0.4767 0.9981 1.1856 0.7823 134.2157 19.4475 27.3202 2.3844 15.3503 0.1891 23.9013 11.4346 11.1378 10.3561 2.9944 25.8722 12.7288 8.8493 14.6087 0.7105 127.2710 12.2413 83.2484 45.4995 91.1835 514.9503 163.6139 86.8832 209.0507 112.5610 37.0034 160.7882 129.8987 97.8071 221.9342 32.7624 182.0743 42.8277 47.0179 43.5650 28.2677 13.8947 16.4248 31.3373 5.4843 67.4906 33.3716 26.0623 0.01 0.02 -0.04 0.03 0.02 -0.01 0.07 0.01 0.07 0.04 0.01 0.01 0.11 0.01 0.15 0.03 0.01 0.00 0.12 0.01 0.17 0.13 0.01 0.20 0.08 0.01 0.09 0.15 0.00 0.23 0.08 0.01 0.10 0.02 0.02 -0.06 0.04 0.02 -0.04 -0.01 0.04 -0.13 -0.02 0.05 -0.18 -0.02 0.04 -0.14 -0.00 0.04 -0.08 -0.04 0.06 -0.17 -0.02 0.01 -0.09 -0.05 0.02 -0.15 -0.07 -0.06 -0.13 -0.09 0.03 -0.24 -0.01 0.10 -0.14 -0.03 -0.06 -0.10 -0.03 -0.06 -0.14 -0.03 -0.09 -0.10 -0.03 -0.07 -0.06 0.08 0.06 -0.02 0.01 0.03 -0.01 0.02 0.00 0.07 0.06 0.02 0.06 -0.04 0.00 0.00 -0.05 0.03 -0.05 -0.13 -0.06 0.03 -0.18 -0.05 -0.02 -0.17 -0.08 0.05 -0.07 -0.06 0.10 -0.11 -0.06 0.04 -0.07 -0.08 0.16 -0.12 -0.09 0.12 -0.07 -0.10 0.19 -0.19 -0.14 0.14 0.07 -0.00 0.13 0.01 -0.01 0.05 -0.02 -0.04 -0.04 -0.03 -0.04 -0.05 -0.02 -0.02 -0.04 0.00 -0.03 -0.04 -0.01 0.01 -0.00 0.05 -0.02 -0.01 0.04 0.02 0.03 -0.03 0.02 0.01 0.07 0.01 0.03 0.06 0.04 0.07 0.10 0.03 0.06 -0.03 -0.04 -0.05 -0.04 -0.04 -0.05 -0.02 -0.05 -0.02 -0.02 -0.05 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 -0.02 0.00 -0.06 0.02 0.09 -0.04 -0.02 0.25 -0.01 0.14 0.22 0.13 0.24 0.32 -0.06 0.16 0.33 -0.09 0.15 -0.03 -0.02 -0.06 -0.00 -0.05 -0.10 -0.09 0.03 0.02 -0.09 -0.04 -0.13 -0.01 -0.08 -0.06 -0.03 -0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.06 0.09 -0.09 0.02 -0.07 -0.09 0.01 -0.10 -0.10 0.11 -0.01 -0.07 0.11 0.03 -0.15 0.16 -0.05 -0.03 0.09 0.10 -0.00 0.09 0.14 -0.02 0.11 0.13 -0.08 0.15 0.04 -0.12 0.16 0.00 -0.09 0.21 0.08 -0.03 -0.01 -0.00 -0.10 0.02 -0.11 0.00 -0.01 0.06 -0.04 -0.01 -0.02 -0.02 -0.01 0.02 0.01 -0.01 0.08 -0.03 -0.01 -0.01 0.00 -0.01 0.05 -0.02 -0.01 0.01 -0.06 -0.01 -0.05 -0.00 -0.01 0.04 -0.03 -0.01 -0.00 -0.00 -0.01 0.04 -0.10 -0.00 -0.14 -0.15 0.00 -0.23 -0.11 -0.01 -0.16 -0.15 -0.01 -0.25 -0.06 -0.02 -0.06 0.00 -0.02 0.05 -0.06 -0.03 -0.07 -0.00 -0.01 0.02 -0.08 -0.01 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0.16 -0.06 0.28 0.09 -0.05 0.14 0.31 -0.12 0.05 0.09 -0.02 -0.11 0.18 -0.01 0.16 0.14 -0.06 -0.11 0.12 -0.06 -0.19 -0.05 0.22 0.03 -0.00 0.14 0.05 -0.01 0.13 0.03 -0.02 0.13 0.04 -0.03 0.14 -0.04 0.01 0.01 0.00 -0.02 0.01 -0.09 0.02 -0.12 -0.08 0.02 -0.02 -0.06 0.02 -0.11 -0.14 0.04 -0.23 -0.09 0.03 -0.22 0.03 0.01 -0.00 0.04 -0.01 -0.05 -0.02 0.05 -0.11 -0.05 0.07 -0.22 -0.03 0.07 -0.08 -0.01 0.04 0.05 -0.07 0.10 -0.17 0.05 -0.05 -0.05 0.18 -0.01 -0.00 0.19 0.12 0.02 0.27 -0.06 0.04 0.18 -0.05 -0.00 -0.10 -0.13 -0.12 -0.08 -0.15 -0.24 -0.17 -0.15 -0.04 -0.15 -0.16 -0.13 -0.06 0.08 0.08 -0.03 0.06 0.05 -0.04 0.08 -0.01 -0.06 0.13 -0.06 0.00 0.02 0.08 0.01 0.02 0.10 0.03 -0.02 0.04 0.02 -0.02 0.04 0.08 -0.04 0.06 -0.03 -0.00 -0.06 -0.04 -0.01 -0.10 -0.03 -0.02 -0.09 0.02 -0.05 -0.01 0.04 -0.06 0.02 0.03 -0.10 -0.04 -0.05 0.10 0.04 0.01 0.03 0.10 0.06 -0.03 0.07 0.06 -0.01 0.12 0.08 0.01 0.12 0.08 0.01 0.09 0.04 0.01 0.03 0.03 0.01 0.00 -0.03 0.01 -0.10 0.04 0.01 0.03 -0.03 0.01 -0.12 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