Gaussian 16 GINC-DICK54 JRIO COMMENT EM64L-G16RevC.01 13-Mar-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 RB3PW91 GenECP FOpt #P b3pw91 genecp opt=(calcfc,maxstep=2) nosymm freq=noraman int=grid=ultrafine empiricaldispersion=GD3BJ SCRF=(SMD,solvent=THF) 237.09569999999997 0 1 AuxInfo=1/0/N:10,13,8,9,7;23,26,21,22,20;36,39,34,35,33;1,2,3;6/E:3*(1,2)(3,4);;/CRV:;;;1.3,2.2,3.1;/rA:45nC3C2N2HHLi4O3CCCHHCHHHHHHO3CCCHHCHHHHHHO3CCCHHCHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s7;s8;s8;s8;s9s10;s9;s9;s10;s10;s13;s13;s6;s20;s20;s21;s21;s21;s22s23;s22;s22;s23;s23;s26;s26;s6;s33;s33;s34;s34;s34;s35s36;s35;s35;s36;s36;s39;s39;/rC:-4.4429,-.8055,-1.8172;-5.5114,-.3134,-1.1315;-6.4506,.1198,-.5338;-3.6853,-.1325,-2.205;-4.3372,-1.8742,-1.9718;-7.924,.8396,.4847;-9.6651,.9257,-.3932;-10.7128,1.6661,.259;-10.2227,.0177,-1.3624;-11.9864,.8841,-.0234;-10.4637,1.7494,1.3207;-10.7577,2.6748,-.1725;-11.7104,.3468,-1.4298;-9.6983,.1627,-2.3117;-10.0475,-1.0084,-1.0171;-12.8816,1.5093,.0347;-12.0923,.0573,.6882;-11.8969,1.1267,-2.1767;-12.3144,-.5273,-1.6874;-7.6813,2.688,1.0698;-7.9297,3.41,2.2771;-7.1,3.6066,.1217;-8.4193,4.7694,1.7987;-8.6499,2.8401,2.866;-6.9962,3.5105,2.8472;-7.5489,5.0164,.552;-6.01,3.4956,.1486;-7.4566,3.321,-.8709;-8.3035,5.5459,2.5587;-9.4772,4.7076,1.5271;-6.6826,5.6372,.7956;-8.1093,5.5186,-.2397;-8.4242,-.1507,2.1083;-9.2294,-1.3438,2.0037;-7.7959,-.1146,3.3961;-8.8829,-2.2021,3.2268;-10.2893,-1.0743,1.9621;-8.9573,-1.8323,1.0637;-7.5863,-1.5771,3.7551;-6.8734,.4595,3.2938;-8.4533,.3846,4.1211;-8.7778,-3.2588,2.9711;-9.6698,-2.117,3.9832;-6.7161,-1.9702,3.2205;-7.4418,-1.7374,4.8266;/R:/0/N:1,2,10,13,23,26,36,39,8,9,21,22,34,35,6,3,7,20,33/E:(3,4,5,6,7,8)(9,10,11,12,13,14)(17,18,19)/CRV:1.3,2.2,15.4,16.2,17.3,18.3,19.3 /programmes/installation/Gaussian/G16_C01/g16/g16 /programmes/installation/Gaussian/G16_C01/g16/l1.exe "/scratch/jrio/1580202.master.lct.jussieu.fr/Gau-51037.inp" -scrdir="/scratch/jrio/1580202.master.lct.jussieu.fr/" nprocshared=24 chk=THF_LiN.chk #P b3pw91 genecp opt=(calcfc,maxstep=2) nosymm freq=noraman int=grid=u 1/8=2,10=4,18=20,19=15,26=6,38=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=32201,71=2,72=20,74=-6,75=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/8=2,10=4,18=20,19=15,26=6/3(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=32205,71=1,72=20,74=-6,75=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/8=2,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 COMMENT 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 12 12 14 1 1 7 16 12 12 12 1 1 12 1 1 1 1 1 1 16 12 12 12 1 1 12 1 1 1 1 1 1 16 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 7.0160045 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 1 1 3 0 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 20 20 21 21 21 22 22 22 23 23 23 26 26 33 33 34 34 34 35 35 35 36 36 36 39 39 2 4 5 3 6 7 20 33 8 9 10 11 12 13 14 15 13 16 17 18 19 21 22 23 24 25 26 27 28 26 29 30 31 32 34 35 36 37 38 39 40 41 39 42 43 44 45 1.3616 1.085 1.085 1.1946 1.9303 1.9518 1.954 1.9665 1.4392 1.4404 1.521 1.0938 1.0981 1.5251 1.0941 1.0968 1.5306 1.0935 1.096 1.0958 1.0933 1.4284 1.4424 1.5221 1.091 1.0985 1.5409 1.096 1.0927 1.5404 1.0927 1.0939 1.0932 1.0923 1.4432 1.4333 1.5338 1.0944 1.0937 1.5204 1.0914 1.0986 1.5333 1.0923 1.0948 1.0944 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 4 3 3 3 7 7 20 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 8 8 8 13 13 16 9 9 9 10 10 18 6 6 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 26 26 29 22 22 22 23 23 31 6 6 34 33 33 33 36 36 37 33 33 33 39 39 40 34 34 34 39 39 42 35 35 35 36 36 44 1 1 1 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 39 39 39 39 39 39 4 5 5 7 20 33 20 33 33 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 26 29 30 29 30 30 23 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 39 42 43 42 43 43 36 44 45 44 45 45 120.2496 120.2756 119.4721 117.3864 114.5786 116.2316 101.7566 99.5946 105.1147 117.9197 128.3321 110.3276 105.1256 108.2602 108.9271 114.2103 111.4125 108.7096 105.7438 108.3414 108.4204 113.6179 111.8182 108.6986 101.5409 112.4371 110.378 113.3998 110.4426 108.526 102.1845 110.4696 112.134 110.231 113.4229 108.3213 135.2042 117.1065 107.6826 103.9898 107.8787 109.6967 115.0813 110.7809 109.1854 106.3639 108.6775 107.407 112.0546 113.4376 108.6832 102.4627 112.4559 109.7935 112.8968 110.7675 108.3834 104.1173 110.5472 111.5742 111.0066 111.7412 107.8768 119.8946 128.1395 109.3031 106.1866 109.8458 107.0221 112.7626 112.2831 108.5564 104.3772 107.431 110.0021 114.3083 111.3284 109.1862 103.7527 112.1141 110.1887 113.1812 109.752 107.8242 101.1956 109.862 113.0046 110.9584 112.9469 108.7245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A91 A92 A93 A94 1 2 1 2 2 3 2 3 3 6 3 6 44 27 44 27 -1 -1 -2 -2 180.2009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8821 180.0902 181.9352 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 4 4 4 5 5 5 3 3 20 20 33 33 3 3 7 7 33 33 3 3 7 7 20 20 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 11 11 11 12 12 12 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 6 6 6 22 22 22 6 6 6 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 27 27 27 28 28 28 21 21 21 29 29 29 30 30 30 6 6 6 35 35 35 6 6 6 34 34 34 33 33 33 37 37 37 38 38 38 33 33 33 40 40 40 41 41 41 34 34 34 42 42 42 43 43 43 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 20 20 33 33 33 33 33 33 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 7 20 33 7 20 33 8 9 8 9 8 9 21 22 21 22 21 22 34 35 34 35 34 35 10 11 12 10 11 12 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 9 18 19 9 18 19 9 18 19 23 24 25 23 24 25 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 31 32 23 31 32 23 31 32 22 31 32 22 31 32 22 31 32 36 37 38 36 37 38 39 40 41 39 40 41 39 42 43 39 42 43 39 42 43 36 44 45 36 44 45 36 44 45 35 44 45 35 44 45 35 44 45 104.9807 -14.6081 -136.6926 -76.432 163.9793 41.8947 -169.4062 33.6426 -43.5115 159.5373 64.2646 -92.6866 -137.4431 41.4807 94.8334 -86.2427 -8.6144 170.3095 -79.5581 79.8682 47.5535 -153.0202 152.6062 -47.9675 -143.4927 -21.046 97.0032 17.3894 139.8361 -102.1147 165.5824 -72.2777 45.5232 7.2315 129.3714 -112.8277 -34.3964 -155.9204 82.7411 -152.913 85.563 -35.7756 83.4379 -38.0861 -159.4247 -28.4762 88.7961 -150.2694 -147.1683 -29.896 91.0384 89.3309 -153.3968 -32.4624 37.8454 -79.5979 158.7502 158.6969 41.2537 -80.3983 -79.2451 163.3116 41.6597 -142.0768 -19.4343 99.3975 38.9286 161.5711 -79.597 156.7308 -82.4482 34.9618 -24.065 96.756 -145.834 -37.3278 -158.828 80.4131 -155.0983 83.4014 -37.3574 80.4508 -41.0494 -161.8082 -0.2739 119.0024 -120.9492 -118.8988 0.3775 120.4259 117.5736 -123.1501 -3.1017 22.3537 -96.6097 142.9169 143.5515 24.5881 -95.8853 -94.6927 146.3439 25.8705 153.2948 -84.4908 33.1762 -9.6765 112.538 -129.7951 -130.1226 -8.3943 110.3472 31.045 152.7733 -88.4852 -15.2352 -137.7074 102.1967 -135.577 101.9508 -18.1451 101.4043 -21.068 -141.1638 -38.969 78.3659 -160.0208 -156.0409 -38.706 82.9073 79.6617 -163.0034 -41.3901 32.4753 -84.0566 153.5677 154.2383 37.7064 -84.6693 -85.2603 158.2078 35.832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00029 0.00049 0.00064 0.00093 0.00113 0.00160 0.00187 0.00231 0.00311 0.00358 0.00371 0.00383 0.00421 0.00542 0.00665 0.01033 0.01155 0.01579 0.01698 0.01884 0.02035 0.02146 0.02182 0.02267 0.02330 0.02405 0.02839 0.03150 0.03318 0.03547 0.03843 0.03960 0.04010 0.04028 0.04075 0.04091 0.04133 0.04377 0.04507 0.04529 0.04568 0.04603 0.04639 0.04718 0.04925 0.05054 0.05093 0.05098 0.05285 0.05343 0.05452 0.05816 0.05931 0.06020 0.06223 0.06324 0.06459 0.06914 0.06936 0.07237 0.07325 0.07459 0.07638 0.07925 0.08022 0.08078 0.08792 0.08812 0.09051 0.09182 0.09221 0.09473 0.09661 0.10042 0.10184 0.10642 0.10680 0.12199 0.14158 0.18862 0.19594 0.21159 0.22135 0.22456 0.22665 0.24462 0.24832 0.25074 0.25710 0.26043 0.26371 0.27382 0.28551 0.29156 0.30153 0.30838 0.31196 0.31631 0.31834 0.32179 0.33368 0.33497 0.33573 0.33690 0.33726 0.33836 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-0.00044 -0.00044 -0.00046 -0.00039 -0.00038 -0.00040 0.00037 0.00035 0.00035 0.00040 0.00038 0.00038 0.00022 0.00022 0.00022 0.00019 0.00020 0.00020 0.00021 0.00022 0.00021 -0.00025 -0.00028 -0.00026 -0.00020 -0.00023 -0.00021 -0.00023 -0.00026 -0.00024 0.00002 0.00005 0.00002 0.00001 0.00004 0.00002 0.00001 0.00004 0.00002 2.57250 2.05078 2.05059 2.25548 3.65836 3.66135 3.67539 3.72056 2.72006 2.72870 2.87453 2.06660 2.07481 2.87713 2.06629 2.07218 2.89177 2.06615 2.07077 2.07101 2.06587 2.72349 2.73103 2.87350 2.06550 2.07511 2.87837 2.06691 2.07296 2.89168 2.06626 2.07081 2.07070 2.06603 2.73148 2.72917 2.87822 2.06746 2.07184 2.87198 2.06699 2.07528 2.89069 2.06573 2.07137 2.06968 2.06635 2.09724 2.09632 2.08282 1.93634 2.10097 1.92706 1.84228 1.83103 1.80404 2.12168 2.11892 1.92306 1.83986 1.88891 1.89751 1.98960 1.94368 1.90091 1.84205 1.88743 1.89389 1.98977 1.95091 1.89616 1.77340 1.96050 1.92706 1.98038 1.92701 1.89373 1.77991 1.92959 1.95671 1.92516 1.97924 1.89193 2.12289 2.00969 1.91992 1.84003 1.88646 1.89582 1.99406 1.94498 1.89880 1.84567 1.88819 1.88850 1.98651 1.95013 1.90092 1.77401 1.96009 1.92717 1.97886 1.92852 1.89354 1.78121 1.92892 1.95657 1.92458 1.97983 1.89149 1.95292 1.93906 1.91406 1.84949 1.88857 1.89249 1.98315 1.94271 1.90409 1.84163 1.88883 1.89424 1.98501 1.94999 1.90060 1.77941 1.95436 1.93001 1.97696 1.92833 1.89344 1.77353 1.92494 1.95979 1.92558 1.97885 1.89885 3.12850 3.54920 3.14733 3.45656 -0.15489 -2.57246 1.74303 3.10636 0.68879 -1.27891 2.84693 0.26112 -1.13316 2.56422 0.76590 -1.81991 -2.67615 1.21354 1.40115 -0.99235 -0.51725 -2.91075 -1.11785 1.02797 0.96938 3.11521 2.89614 -1.24122 -2.38480 -0.24958 1.81269 0.25639 2.39161 -1.82930 2.82113 -1.32618 0.72762 0.17902 2.31489 -1.91449 -0.57862 -2.70080 1.46602 -2.64767 1.51334 -0.60302 1.47620 -0.64598 -2.76234 -0.53347 1.51356 -2.65638 -2.60224 -0.55521 1.55804 1.52208 -2.71407 -0.60082 0.66955 -1.38067 2.77683 2.77786 0.72764 -1.39804 -1.37513 2.85784 0.73216 -2.15367 -0.01440 2.04306 0.27333 2.41261 -1.81312 2.63685 -1.51187 0.54505 0.15937 2.29384 -1.93243 -0.58622 -2.70676 1.46052 -2.65486 1.50779 -0.60812 1.46736 -0.65318 -2.76909 -0.51920 1.52755 -2.64352 -2.58945 -0.54270 1.56941 1.53166 -2.70478 -0.59266 0.66508 -1.38479 2.77331 2.77252 0.72265 -1.40243 -1.38068 2.85264 0.72755 2.31866 -1.83165 0.23143 0.15872 2.29159 -1.92851 -1.89171 0.23905 2.29909 0.27633 2.40709 -1.81606 -0.52102 -2.63974 1.52958 -2.59235 1.57212 -0.54175 1.53298 -0.58574 -2.69961 -0.59065 1.45153 -2.71073 -2.65820 -0.61603 1.50490 1.46460 -2.77641 -0.65548 0.66774 -1.37397 2.77451 2.77075 0.72904 -1.40567 -1.38407 2.85741 0.72270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.003115 0.000571 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.028821e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 20 20 21 21 21 22 22 22 23 23 23 26 26 33 33 34 34 34 35 35 35 36 36 36 39 39 2 4 5 3 6 7 20 33 8 9 10 11 12 13 14 15 13 16 17 18 19 21 22 23 24 25 26 27 28 26 29 30 31 32 34 35 36 37 38 39 40 41 39 42 43 44 45 1.3613 1.0852 1.0851 1.1935 1.9359 1.9375 1.9449 1.9688 1.4394 1.444 1.5211 1.0936 1.0979 1.5225 1.0934 1.0966 1.5303 1.0934 1.0958 1.0959 1.0932 1.4412 1.4452 1.5206 1.093 1.0981 1.5232 1.0938 1.097 1.5302 1.0934 1.0958 1.0958 1.0933 1.4454 1.4442 1.5231 1.0941 1.0964 1.5198 1.0938 1.0982 1.5297 1.0931 1.0961 1.0952 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 4 3 3 3 7 7 20 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 8 8 8 13 13 16 9 9 9 10 10 18 6 6 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 26 26 29 22 22 22 23 23 31 6 6 34 33 33 33 36 36 37 33 33 33 39 39 40 34 34 34 39 39 42 35 35 35 36 36 44 1 1 1 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 39 39 39 39 39 39 4 5 5 7 20 33 20 33 33 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 26 29 30 29 30 30 23 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 39 42 43 42 43 43 36 44 45 44 45 45 120.1649 120.1089 119.3361 110.9484 120.3806 110.412 105.5456 104.9099 103.3652 121.5606 121.4092 110.184 105.4175 108.2271 108.7187 113.9941 111.3652 108.9142 105.5395 108.142 108.5131 114.007 111.7781 108.6422 101.6088 112.328 110.4129 113.4678 110.4092 108.5025 101.9804 110.5577 112.1114 110.3033 113.4026 108.4002 121.6349 115.154 110.0057 105.4262 108.087 108.6226 114.2502 111.4391 108.7937 105.7466 108.1837 108.2062 113.8189 111.7361 108.9133 101.6439 112.3038 110.4204 113.3794 110.4969 108.4905 102.0551 110.5184 112.1035 110.2713 113.4354 108.374 111.8898 111.104 109.6686 105.9665 108.2061 108.4334 113.6273 111.3086 109.0967 105.5196 108.2235 108.5305 113.732 111.7253 108.896 101.9529 111.9763 110.5814 113.2716 110.485 108.4863 101.6167 110.2917 112.2867 110.3283 113.3792 108.7951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 A92 A93 1 2 1 2 3 2 3 6 3 44 27 44 -1 -1 -2 179.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 203.3962 180.3291 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 4 4 4 5 5 5 3 3 20 20 33 33 3 3 7 7 33 33 3 3 7 7 20 20 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 11 11 11 12 12 12 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 6 6 6 22 22 22 6 6 6 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 27 27 27 28 28 28 21 21 21 29 29 29 30 30 30 6 6 6 35 35 35 6 6 6 34 34 34 33 33 33 37 37 37 38 38 38 33 33 33 40 40 40 41 41 41 34 34 34 42 42 42 43 43 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 20 20 33 33 33 33 33 33 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 7 20 33 7 20 33 8 9 8 9 8 9 21 22 21 22 21 22 34 35 34 35 34 35 10 11 12 10 11 12 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 9 18 19 9 18 19 9 18 19 23 24 25 23 24 25 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 31 32 23 31 32 23 31 32 22 31 32 22 31 32 22 31 32 36 37 38 36 37 38 39 40 41 39 40 41 39 42 43 39 42 43 39 42 43 36 44 45 36 44 45 36 44 45 35 44 45 35 44 45 35 44 -8.7544 -147.2783 99.9797 178.1089 39.585 -73.157 163.1411 14.9803 -64.9002 146.939 43.9058 -104.2551 -153.3092 69.5353 80.3027 -56.8529 -29.6107 -166.7663 -64.0476 58.9006 55.5468 178.495 165.9318 -71.12 -136.6643 -14.3258 103.8332 14.6703 137.0088 -104.8322 161.6638 -75.9592 41.7156 10.2785 132.6555 -109.6696 -33.1424 -154.7347 84.0069 -151.6906 86.7171 -34.5413 84.5905 -37.0019 -158.2603 -30.5798 86.7055 -152.2131 -149.1109 -31.8256 89.2558 87.1948 -155.5199 -34.4385 38.3647 -79.1036 159.1032 159.162 41.6937 -80.0996 -78.7873 163.7444 41.9512 -123.433 -0.8623 117.0221 15.6435 138.2142 -103.9014 151.1141 -86.5916 31.2604 9.1493 131.4435 -110.7045 -33.5782 -155.075 83.6933 -152.1027 86.4006 -34.8312 84.0833 -37.4134 -158.6452 -29.7592 87.512 -151.473 -148.3724 -31.1012 89.9138 87.7493 -154.9795 -33.9645 38.1079 -79.3408 158.9006 158.8543 41.4056 -80.353 -79.1081 163.4431 41.6845 132.8749 -104.9208 13.2859 9.1163 131.3205 -110.4727 -108.4079 13.6767 131.7079 15.8098 137.8944 -104.0744 -29.8648 -151.2587 87.6256 -148.5417 90.0644 -31.0512 87.821 -33.5729 -154.6885 -33.8271 83.1825 -155.2987 -152.2921 -35.2825 86.2363 83.9287 -159.0616 -37.5428 38.2577 -78.7254 158.9664 158.7512 41.7681 -80.5401 -79.3021 163.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 6 1 2 8 9 10 13 21 22 23 26 34 35 36 39 4 5 11 12 14 15 16 17 18 19 24 25 27 28 29 30 31 32 37 38 40 41 42 43 44 45 3 7 20 33 6-31++G** 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 3 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 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. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 408 DFT=T Ex+Corr=B3PW91 ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 45 45 45 1.00e+00 60 F Grimme-D3(BJ) -0.0793433829 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.09569999999997 AuxInfo=1/0/N:10,13,8,9,7;23,26,21,22,20;36,39,34,35,33;1,2,3;6/E:3*(1,2)(3,4);;/CRV:;;;1.3,2.2,3.1;/rA:45nC3C2N2HHLi4O3CCCHHCHHHHHHO3CCCHHCHHHHHHO3CCCHHCHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s7;s8;s8;s8;s9s10;s9;s9;s10;s10;s13;s13;s6;s20;s20;s21;s21;s21;s22s23;s22;s22;s23;s23;s26;s26;s6;s33;s33;s34;s34;s34;s35s36;s35;s35;s36;s36;s39;s39;/rC:-4.4429,-.8055,-1.8172;-5.5114,-.3134,-1.1315;-6.4506,.1198,-.5338;-3.6853,-.1325,-2.205;-4.3372,-1.8742,-1.9718;-7.924,.8396,.4847;-9.6651,.9257,-.3932;-10.7128,1.6661,.259;-10.2227,.0177,-1.3624;-11.9864,.8841,-.0234;-10.4637,1.7494,1.3207;-10.7577,2.6748,-.1725;-11.7104,.3468,-1.4298;-9.6983,.1627,-2.3117;-10.0475,-1.0084,-1.0171;-12.8816,1.5094,.0347;-12.0923,.0573,.6882;-11.8969,1.1267,-2.1767;-12.3144,-.5273,-1.6874;-7.6813,2.688,1.0698;-7.9297,3.41,2.2771;-7.1,3.6066,.1217;-8.4193,4.7694,1.7987;-8.6499,2.8401,2.866;-6.9962,3.5105,2.8472;-7.5489,5.0164,.552;-6.01,3.4956,.1486;-7.4566,3.321,-.8709;-8.3035,5.5459,2.5587;-9.4772,4.7076,1.5271;-6.6826,5.6372,.7956;-8.1093,5.5186,-.2397;-8.4242,-.1507,2.1083;-9.2294,-1.3438,2.0037;-7.7959,-.1146,3.3961;-8.8829,-2.2021,3.2268;-10.2893,-1.0743,1.9621;-8.9573,-1.8323,1.0637;-7.5863,-1.5771,3.7551;-6.8734,.4595,3.2938;-8.4533,.3846,4.1211;-8.7778,-3.2588,2.9711;-9.6698,-2.117,3.9832;-6.7161,-1.9702,3.2206;-7.4418,-1.7374,4.8266;/R:/0/N:1,2,10,13,23,26,36,39,8,9,21,22,34,35,6,3,7,20,33/E:(3,4,5,6,7,8)(9,10,11,12,13,14)(17,18,19)/CRV:1.3,2.2,15.4,16.2,17.3,18.3,19.3 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2.85696 2.86820 2.87535 2.88345 2.88563 2.89181 2.89580 2.90554 2.91216 2.93204 2.98012 2.98819 2.99895 3.01330 3.02836 3.03503 3.05608 3.06026 3.07923 3.12094 3.30214 3.30805 3.31491 3.32252 3.32990 3.33763 3.34765 3.34899 3.36105 3.36569 3.37366 3.39389 3.41635 3.45533 3.47395 3.48976 3.49927 3.53542 3.53848 3.54295 3.54894 3.55235 3.55689 3.60722 3.61118 3.62199 3.63912 3.66605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C N H H Li O C C C H H C H H H H H H O C C C H H C H H H H H H O C C C H H C H H H H H H -1.411679 0.389469 -0.100649 0.162005 0.161005 -0.490281 -0.156071 0.115895 0.037699 -0.380667 0.188624 0.177745 -0.443388 0.163456 0.123906 0.184223 0.177466 0.166010 0.194073 -0.156107 0.125175 -0.045417 -0.440658 0.132998 0.177333 -0.461274 0.180152 0.130975 0.190052 0.168315 0.168213 0.186038 -0.136974 0.035768 0.145017 -0.407026 0.104018 0.145999 -0.526610 0.156799 0.140425 0.188820 0.179478 0.178043 0.181608 -0.00000 -11.5830 4.7650 7.8598 14.7867 60.8888 -89.3864 -103.9042 -32.4086 -51.1974 0.0059 105.0227 -45.2524 -59.7703 -32.4086 -51.1974 0.0059 763.9061 -234.3863 -178.2296 757.7277 140.7869 255.9458 844.8632 -94.4741 -54.2902 -3.2006 -27289.8559 -3457.9820 -2540.4652 591.5382 -101.6717 2047.4596 -47.3028 1631.6578 -164.8192 -7507.3191 -7856.1744 -1007.7754 -21.7097 489.5914 825.5008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.09569999999997 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0.000000 1.361306 0.000000 2.554787 1.193545 0.000000 1.085220 2.124979 3.239418 0.000000 1.085126 2.124312 3.238339 1.873256 0.000000 4.367280 3.049381 1.935941 5.000221 5.002230 0.000000 5.428260 4.193103 3.191205 5.737069 6.291715 1.937487 0.000000 6.727717 5.518522 4.523523 7.022949 7.571094 2.957206 1.439400 0.000000 5.210384 4.173614 3.452783 5.245222 6.209116 2.958855 1.443953 2.364558 0.000000 7.143809 6.098879 5.295135 7.223948 8.084068 4.070005 2.355826 1.521140 2.372118 0.000000 6.843745 5.641782 4.651492 7.246443 7.590965 2.880359 2.062174 1.093602 3.189375 2.205164 0.000000 7.482360 6.214856 5.139429 7.807639 8.309033 3.535598 2.071643 1.097942 2.980537 2.176290 1.783218 0.000000 6.618280 5.650584 4.953325 6.547310 7.638697 4.204671 2.362401 2.364822 1.522503 1.530261 3.324475 2.823493 0.000000 5.088041 4.071697 3.389109 5.090321 6.086271 3.284431 2.064905 3.163945 1.093434 3.320545 4.040167 3.515102 2.206404 0.000000 4.478188 3.602959 3.129825 4.426770 5.501912 3.016448 2.071939 3.015062 1.096551 2.859623 3.592292 3.844137 2.181571 1.778921 0.000000 8.236204 7.183042 6.350033 8.302360 9.176468 5.024771 3.296245 2.184716 3.349947 1.093358 2.752376 2.424028 2.206743 4.189054 3.910868 0.000000 6.911084 5.981753 5.312389 6.959273 7.828169 4.190317 2.812184 2.162730 2.764764 1.095802 2.424013 3.058810 2.170714 3.832079 2.830089 1.776693 0.000000 7.316903 6.299706 5.530275 7.256208 8.333291 4.749595 2.843853 2.758819 2.165850 2.169472 3.827549 2.786683 1.095931 2.416978 3.057323 2.454852 3.065020 0.000000 6.780910 5.989728 5.479544 6.542272 7.837236 4.990438 3.292486 3.342963 2.183148 2.205840 4.196044 3.878457 1.093213 2.766979 2.416825 2.725043 2.456676 1.775539 0.000000 5.823287 4.501672 3.367368 6.599250 6.253677 1.944936 3.091354 3.658322 4.383213 5.111379 3.434944 3.722201 5.418040 4.524415 4.761681 5.832171 5.464239 5.668283 6.382457 0.000000 7.025612 5.736893 4.636678 7.814880 7.412068 2.966526 3.819344 3.862285 5.243451 5.354780 3.330569 3.809034 6.009243 5.571729 5.655788 5.889516 5.673652 6.248614 7.007134 1.441207 0.000000 6.400142 5.074300 3.936034 7.104965 6.872519 2.874161 3.464413 4.081228 4.584176 5.505026 4.179287 3.816480 5.557406 4.432787 5.188932 6.134274 6.088779 5.539818 6.570379 1.445185 2.364477 0.000000 8.147778 6.809054 5.642477 8.869978 8.608095 3.972188 4.248309 4.050552 5.626466 5.535289 3.745119 3.575244 6.157482 5.848020 6.279130 5.854205 6.092325 6.139537 7.228978 2.356937 1.520598 2.373847 0.000000 7.000326 5.749634 4.695909 7.732076 7.439565 2.867883 3.563179 3.370380 4.987328 4.763641 2.597887 3.520211 5.625910 5.519212 5.304475 5.282299 4.936163 5.998944 6.566464 2.061524 1.093018 3.194250 2.207301 0.000000 7.307754 6.095188 5.089700 8.191075 7.541277 3.646651 4.803505 4.915420 6.202588 6.385473 4.303029 4.903625 7.048925 6.500860 6.520540 6.934286 6.621389 7.323387 8.022438 2.072109 1.098098 2.972047 2.176850 1.781530 0.000000 7.878639 6.552886 5.407932 8.607806 8.306043 4.120508 4.499493 4.696390 5.720628 6.167108 4.669550 4.165665 6.437352 5.652657 6.425826 6.583268 6.825052 6.291543 7.509463 2.367137 2.364960 1.523159 1.530218 3.327209 2.819857 0.000000 6.076348 4.832211 3.815630 6.826382 6.444828 3.284891 4.145178 4.985233 5.087493 6.343048 5.118396 4.799118 6.219881 4.762497 5.592891 7.046705 6.886055 6.209602 7.170432 2.066747 3.158019 1.093766 3.318037 4.039110 3.495652 2.204981 0.000000 6.317742 4.983917 3.835465 6.879308 6.938900 2.808037 2.800715 3.476036 3.762180 4.779703 3.845782 3.143449 4.655742 3.524319 4.507149 5.396352 5.474110 4.537497 5.669981 2.069424 3.020020 1.096964 2.866341 3.605763 3.841236 2.181944 1.782545 0.000000 9.106377 7.786244 6.640166 9.866095 9.508627 4.959385 5.272209 4.922450 6.662795 6.359524 4.501636 4.408146 7.104344 6.922362 7.304561 6.565389 6.885141 7.067597 8.171826 3.298474 2.183986 3.350124 1.093419 2.752408 2.426279 2.205679 4.182854 3.916688 0.000000 8.310777 6.957970 5.772849 8.926875 8.889169 4.001659 3.771202 3.302359 5.091425 4.708166 3.117599 2.660536 5.392301 5.386671 5.840436 4.904969 5.359126 5.305929 6.468770 2.810417 2.162365 2.770671 1.095826 2.428766 3.060132 2.171801 3.836703 2.842979 1.776628 0.000000 8.219709 6.947989 5.869592 9.032204 8.516916 4.748565 5.427576 5.694963 6.655017 7.188493 5.569655 5.227015 7.465535 6.551911 7.284131 7.632608 7.787167 7.353874 8.525544 2.855065 2.760858 2.165811 2.168907 3.829602 2.784328 1.095768 2.411107 3.055950 2.451426 3.064855 0.000000 8.546770 7.219052 6.071635 9.199061 9.038747 4.845584 4.863110 4.977905 5.950650 6.349302 5.131200 4.251075 6.511644 5.780267 6.783500 6.648680 7.139175 6.181950 7.588480 3.293983 3.342680 2.183695 2.206263 4.199197 3.875902 1.093295 2.769626 2.414854 2.725977 2.457342 1.775179 0.000000 4.956179 3.921810 3.206702 5.597484 5.445163 1.968847 3.097292 3.461977 4.063409 4.344037 2.815637 4.282544 4.979912 4.755910 3.804440 5.220145 4.030028 5.756526 5.610961 3.070742 3.323859 4.398302 4.628655 2.661163 3.762500 5.293384 4.910783 4.523574 5.367640 4.666452 5.815079 6.148334 0.000000 4.837709 4.043224 3.618288 5.248509 5.438640 2.843874 3.391245 3.689536 3.913612 4.056507 3.179336 4.711004 4.660809 4.760341 3.355118 4.964929 3.424301 5.616929 5.035251 4.364506 4.679436 5.571958 5.865880 3.920213 5.188541 6.547510 6.076662 5.488704 6.625033 5.719410 7.160054 7.310534 1.445433 0.000000 4.876061 4.030778 3.548683 5.686462 5.077622 2.830154 4.391872 4.860855 5.327002 5.787778 4.172552 5.600035 6.366798 5.890823 4.974255 6.657111 5.435888 7.134524 6.965882 3.518586 3.713607 4.922531 5.200879 3.235590 3.733947 5.775067 5.220439 5.306437 5.807030 5.506116 6.047951 6.756935 1.444221 2.362264 0.000000 4.889871 4.432396 4.336917 5.337422 5.254540 3.984217 4.862219 5.201513 5.306692 5.517259 4.609072 6.206787 6.094638 6.082085 4.598698 6.387998 4.773724 7.086251 6.348835 5.371937 5.625183 6.680532 6.967288 4.883162 5.887773 7.651270 7.055490 6.746832 7.631679 6.967341 8.118931 8.510717 2.370698 1.523079 2.363474 0.000000 5.831346 5.009570 4.493940 6.151097 6.489983 3.428162 3.460999 3.334043 3.981763 3.483303 2.738026 4.369168 4.370832 4.969902 3.555588 4.250305 2.719011 5.331658 4.720666 4.788082 4.880035 5.943571 5.901096 3.974810 5.489246 6.761228 6.599401 5.773754 6.597582 5.590799 7.461054 7.448337 2.067459 1.094052 3.156603 2.202816 0.000000 4.113599 3.345276 3.020353 4.385703 4.867572 2.664978 2.994079 3.602440 3.167636 3.804807 3.418148 4.647507 4.058229 3.949423 2.424334 4.823433 3.233508 5.045150 4.333517 4.485672 5.088122 5.510492 6.179712 4.476568 5.691989 6.656953 5.928142 5.270913 7.054927 5.977440 7.326690 7.336325 2.072076 1.096372 3.018449 2.176103 1.784331 0.000000 4.291114 3.837039 3.796944 4.999357 4.409798 3.710719 5.126841 5.707033 5.730012 6.337351 5.118393 6.595929 6.784942 6.308288 5.099963 7.269761 5.786289 7.681493 7.174546 4.834719 5.198435 6.161722 6.663821 4.686282 5.240362 7.166086 6.350022 6.427009 7.311011 6.893906 7.457105 8.115295 2.360114 2.371662 1.519798 1.529692 3.315772 2.859482 0.000000 4.610570 3.692652 3.151596 5.540875 4.714379 2.640217 4.473543 5.134352 5.453613 6.221139 4.564995 5.740303 6.641322 5.832014 5.198246 7.116782 6.029963 7.304024 7.315458 2.981574 3.392619 4.306280 4.884972 3.248512 3.275961 5.212450 4.429059 4.829314 5.518728 5.353304 5.359768 6.227094 2.066446 3.193089 1.093803 3.323887 4.040797 3.605224 2.200967 0.000000 5.947708 5.123012 4.600238 6.762922 6.085457 3.641939 5.066924 5.278256 6.122964 6.241296 4.421112 5.945286 7.021226 6.752901 5.846058 6.994504 5.870617 7.764742 7.656317 3.930862 3.717356 5.372710 5.191104 3.131719 3.558353 5.970075 5.759126 5.856815 5.607909 5.548145 6.167373 6.984317 2.073620 2.970405 1.098188 2.820408 3.493980 3.840085 2.179771 1.783380 0.000000 4.701848 4.509657 4.656349 4.962700 5.089658 4.647053 5.361216 5.782100 5.529351 5.865901 5.328515 6.839331 6.282084 6.280166 4.661439 6.755910 5.033187 7.328150 6.355273 6.224092 6.606018 7.457312 7.916697 5.888317 6.910469 8.527091 7.775686 7.429918 8.632681 7.862850 9.027550 9.346176 3.294982 2.181933 3.339638 1.093136 2.766675 2.403551 2.203681 4.192388 3.876300 0.000000 5.964468 5.494129 5.322467 6.421240 6.270963 4.714711 5.507915 5.596353 6.063660 5.891626 4.849063 6.568141 6.685544 6.917733 5.435760 6.636451 5.089894 7.668733 6.952116 5.876343 5.869748 7.246915 7.194154 5.014537 6.062092 8.053382 7.707906 7.370075 7.732497 7.187378 8.497098 8.932333 2.860721 2.166801 2.761949 1.096122 2.408988 3.051680 2.171410 3.829873 2.787758 1.776592 0.000000 3.224102 2.917994 3.134445 3.965670 3.320851 3.600310 5.069412 5.894784 5.489716 6.491522 5.488181 6.779595 6.690120 5.921466 4.783862 7.501660 6.002129 7.568919 7.028808 4.900051 5.545212 6.087873 6.972035 5.184652 5.634456 7.258318 6.126665 6.293592 7.719459 7.209549 7.548558 8.168000 2.806838 2.762243 2.159588 2.168758 3.828544 2.828412 1.095227 2.419374 3.061340 2.451528 3.065119 0.000000 4.930455 4.662230 4.731860 5.665162 4.834576 4.708435 6.191417 6.716625 6.823400 7.359019 6.052746 7.582294 7.862364 7.391754 6.182393 8.256644 6.769101 8.763632 8.236680 5.619414 5.856948 6.972353 7.361103 5.363745 5.720653 7.891767 7.107257 7.342181 7.905558 7.680526 8.070857 8.890151 3.302279 3.348654 2.183103 2.205244 4.181247 3.909567 1.093466 2.744541 2.430605 2.724488 2.454607 1.779574 0.000000 0.3648292 0.2753397 0.2324720 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. 1 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14335 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 10 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 1.60D-01 8.11D-02. AX will form 10 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 1.97D-02 2.92D-02. 132 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 6.31D-04 4.65D-03. 132 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 4.74D-06 2.80D-04. 132 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 1.17D-08 1.04D-05. 96 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 1.53D-11 3.62D-07. 8 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 1.41D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 764 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 268.848 -18.832 234.664 -24.672 15.618 252.356 -4.55708413e+00 1.87469815e+00 3.09227735e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6 6 7 1 1 3 8 6 6 6 1 1 6 1 1 1 1 1 1 8 6 6 6 1 1 6 1 1 1 1 1 1 8 6 6 6 1 1 6 1 1 1 1 1 1 -0.000325093 0.000078369 0.000136046 -0.002452370 0.001072235 0.001258657 0.002417129 -0.000636951 -0.001586060 -0.000009581 -0.000003585 0.000000832 0.000016871 0.000023037 0.000038001 -0.000287128 -0.000655835 0.001455706 0.000278664 0.001564358 0.000637817 -0.000153374 -0.000687873 -0.000218414 -0.000162610 0.000105191 -0.000198952 0.000162231 0.000066525 -0.000133672 0.000049470 -0.000710231 -0.000434753 0.000075192 -0.000036066 -0.000074912 0.000049500 -0.000087108 0.000022839 0.000025964 -0.000176034 0.000059111 -0.000045251 -0.000111951 0.000015519 0.000044883 -0.000017210 -0.000036639 -0.000085869 0.000042074 0.000008693 0.000005824 -0.000007804 0.000031362 -0.000012132 0.000008173 -0.000033749 0.001025594 0.000932973 -0.002068578 0.000556326 0.001157574 -0.002073659 -0.000597514 -0.000500883 0.001898773 0.000167670 -0.001074210 -0.000367762 -0.000828092 -0.000015171 0.000133113 0.000971626 -0.000726435 0.001072798 -0.000761458 -0.001096303 0.000575731 0.000377033 0.000327809 -0.000341625 -0.000264613 -0.000708238 0.000241270 0.000042492 0.000404584 0.000330086 -0.000632011 -0.000078424 -0.000125281 0.000363323 -0.000010294 0.000206032 -0.000032967 0.000535216 -0.000270130 -0.003488119 0.001468136 0.001653975 0.004238450 -0.001229035 -0.000643852 0.001904996 -0.001687515 -0.001264118 -0.001598160 0.000190393 0.001688395 -0.000208187 0.001313235 0.000702892 0.000040536 -0.000412697 -0.000568800 -0.001347316 0.000705857 -0.001893766 0.000840403 0.000596473 0.000168901 -0.000752150 0.000407792 0.000211400 0.000345567 -0.000396872 -0.000436214 -0.000435669 -0.000119109 0.000265765 0.000461668 -0.000101064 -0.000336387 0.000018254 0.000286897 0.000293608 0.004238450 0.000911837 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) Closed 1 1 1 -836.943121126513 -836.943123004304 -0.000001877791 -836.943122764707 0.000000239597 -836.943123126634 -0.000000361928 -836.943123134416 -0.000000007782 -836.943123134689 -0.000000000273 -836.943123134834 -0.000000000145 -836.943123134781 0.000000000053 -836.943123134869 -0.000000000088 -836.943123134836 0.000000000034 -836.943123135 10 8.311361797596e+02 -4.940339176437e+03 1.776673241658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104305433 LenY= 104037627 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT377176.400S 2025-03-13T19:04:38.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 8 9 10 13 20 21 22 23 26 33 34 35 36 39 C C N Li O C C C C O C C C C O C C C C -1.088669 0.389469 -0.100649 -0.490281 -0.156071 0.482264 0.325061 -0.018979 -0.083305 -0.156107 0.435505 0.265710 -0.082291 -0.107024 -0.136974 0.285785 0.442241 -0.038727 -0.166959 -0.00000 -10.21288 -10.21137 -10.21136 -10.21079 -10.21051 -10.18405 -10.16892 -10.16840 -10.16784 -10.16777 -10.16489 -10.16187 -10.11812 -1.88329 -1.04910 -1.04663 -1.04455 -0.85780 -0.79124 -0.79070 -0.78717 -0.74499 -0.74403 -0.74126 -0.68746 -0.60004 -0.59896 -0.59543 -0.59473 -0.59396 -0.59204 -0.51237 -0.50740 -0.50482 -0.50017 -0.49827 -0.49218 -0.45401 -0.43904 -0.43670 -0.43549 -0.43024 -0.42780 -0.42493 -0.40746 -0.40540 -0.40497 -0.40128 -0.36601 -0.36145 -0.35879 -0.35428 -0.35175 -0.35050 -0.34795 -0.33745 -0.33666 -0.33574 -0.33318 -0.32956 -0.32886 -0.31934 -0.28703 -0.26838 -0.26362 -0.26242 -0.16108 -0.00410 0.00334 0.00426 0.00609 0.02597 0.02815 0.02893 0.03213 0.03252 0.03564 0.03912 0.04130 0.04503 0.04517 0.04732 0.05284 0.05290 0.05462 0.05603 0.05969 0.06110 0.07009 0.07160 0.07471 0.07773 0.08370 0.08531 0.09170 0.09240 0.09690 0.09794 0.10062 0.10549 0.10894 0.11227 0.11451 0.11824 0.11929 0.12325 0.12473 0.12830 0.13107 0.13168 0.13544 0.13679 0.14112 0.14425 0.14495 0.14773 0.15002 0.15231 0.15335 0.15547 0.15783 0.16189 0.16260 0.16380 0.16742 0.16918 0.17068 0.17491 0.17616 0.17872 0.18170 0.18391 0.18545 0.18641 0.18978 0.19022 0.19158 0.19531 0.19741 0.19998 0.20266 0.20786 0.20947 0.21054 0.21217 0.21331 0.21768 0.22040 0.22330 0.22864 0.23259 0.23639 0.23921 0.23963 0.24051 0.24474 0.24744 0.25012 0.25580 0.25945 0.26004 0.26108 0.26447 0.27078 0.27395 0.27722 0.28650 0.28704 0.29248 0.29636 0.29902 0.30154 0.30591 0.31043 0.31235 0.31525 0.31858 0.32136 0.32838 0.33428 0.33910 0.33997 0.34566 0.35198 0.35681 0.36032 0.36297 0.36669 0.37124 0.37299 0.37629 0.37850 0.38427 0.38573 0.38749 0.39578 0.39960 0.40726 0.41172 0.41399 0.41823 0.42136 0.42605 0.43134 0.43662 0.44011 0.44337 0.45141 0.45177 0.45855 0.47193 0.48145 0.49038 0.50457 0.51894 0.53301 0.57376 0.58527 0.64216 0.64759 0.66066 0.69345 0.70501 0.70861 0.71705 0.72336 0.72719 0.72846 0.74159 0.75197 0.75580 0.76574 0.76936 0.77360 0.77854 0.78318 0.79180 0.79280 0.79640 0.80286 0.80631 0.81127 0.81270 0.81686 0.82250 0.82841 0.83340 0.84110 0.85011 0.85248 0.85953 0.87744 0.88387 0.88932 0.89748 0.90604 0.92018 0.93494 0.94097 0.95671 0.96640 0.97295 0.98341 1.00717 1.01046 1.01649 1.02195 1.02889 1.04525 1.05104 1.05683 1.06738 1.07433 1.08229 1.08549 1.08764 1.09282 1.10047 1.10867 1.11203 1.12804 1.13307 1.14399 1.15954 1.16118 1.16789 1.17093 1.17634 1.18211 1.19006 1.19599 1.20316 1.20602 1.20945 1.22777 1.23026 1.25420 1.25941 1.27024 1.28704 1.28957 1.29244 1.32084 1.32833 1.35602 1.36027 1.37498 1.39516 1.40631 1.42299 1.45613 1.46543 1.47370 1.48061 1.51332 1.52310 1.53363 1.53981 1.57644 1.58685 1.58883 1.59797 1.60607 1.62299 1.63475 1.64253 1.64520 1.65179 1.65615 1.67651 1.68387 1.69298 1.70097 1.72287 1.73169 1.74172 1.75769 1.78915 1.79916 1.81299 1.82242 1.83069 1.83717 1.84558 1.85542 1.86198 1.87740 1.88583 1.91414 1.91975 1.93051 1.93663 1.93938 1.95812 1.97488 1.98325 1.99025 2.00005 2.00403 2.00833 2.01966 2.02540 2.02884 2.03098 2.03925 2.05074 2.06005 2.06532 2.06559 2.07077 2.08002 2.08657 2.09046 2.09660 2.11012 2.11870 2.12794 2.13928 2.14239 2.16093 2.16320 2.17514 2.18903 2.19329 2.20425 2.21270 2.21960 2.22169 2.23044 2.23737 2.24249 2.27797 2.28539 2.29389 2.29603 2.30271 2.30624 2.32054 2.35907 2.38867 2.39021 2.39880 2.41476 2.42377 2.42845 2.43478 2.46560 2.49149 2.50160 2.50339 2.50955 2.51465 2.52719 2.53538 2.53579 2.54733 2.55510 2.56107 2.57632 2.57855 2.59620 2.61740 2.62438 2.63410 2.64435 2.69606 2.69953 2.70666 2.72249 2.73301 2.74780 2.76147 2.76778 2.77301 2.78551 2.79114 2.79551 2.80324 2.80800 2.80957 2.82103 2.83515 2.83954 2.84374 2.84779 2.85024 2.85634 2.86245 2.87590 2.88904 2.89239 2.90407 2.91689 2.92504 2.93455 2.97132 2.98295 2.99936 3.01921 3.03488 3.04200 3.04496 3.06204 3.06267 3.06658 3.30976 3.31215 3.31687 3.32802 3.33471 3.34151 3.35123 3.35847 3.36711 3.36886 3.37502 3.37750 3.38270 3.48368 3.49818 3.50174 3.51203 3.53121 3.53993 3.54792 3.55298 3.55736 3.56457 3.59768 3.60771 3.61570 3.61710 3.67949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C N H H Li O C C C H H C H H H H H H O C C C H H C H H H H H H O C C C H H C H H H H H H -1.046884 0.370232 -0.195693 0.163086 0.162932 -0.883819 -0.156581 0.137889 0.074745 -0.467108 0.159511 0.152703 -0.432186 0.170546 0.116157 0.197074 0.170468 0.164784 0.199528 -0.179778 0.176238 0.045096 -0.430136 0.160801 0.185067 -0.494909 0.166487 0.131189 0.188671 0.182680 0.170893 0.190221 -0.212833 0.140674 0.105136 -0.464641 0.164327 0.155608 -0.499580 0.153907 0.160164 0.193563 0.169953 0.204369 0.179444 -0.00000 -3.88736789e+00 2.64434965e+00 1.96489193e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8807 6.7213 4.9943 12.9517 42.5309 -95.9855 -101.8419 -49.0240 -30.9750 0.8176 94.2964 -44.2200 -50.0764 -49.0240 -30.9750 0.8176 937.5011 -194.3258 -232.7949 788.2374 280.4257 99.3650 849.3239 -95.9370 -58.7904 -12.1437 -28516.1937 -3832.2636 -2216.7947 -386.4587 987.2712 1968.8519 -141.2974 1811.6028 -258.1769 -7593.7192 -7885.0176 -1012.2870 24.8730 442.1190 897.2497 0 -836.9431231 1.072E-9 1.907E-6 70.1070637,-32.876459,-37.2306047,-36.4481614,-23.0291746,0.60786 C01 [X(C14H26Li1N1O3)] -3.8873679 2.6443496 1.9648919 0.000002426 0.000001422 -0.000000713 -0.000001719 0.000000273 -0.000004089 0.000002018 0.000001047 0.000001530 -0.000000347 0.000002192 -0.000002156 -0.000000354 0.000000771 -0.000002189 -0.000001411 0.000000552 0.000000117 -0.000000598 0.000001826 0.000000943 0.000001780 0.000000919 0.000002121 -0.000001260 0.000003739 -0.000000625 0.000000393 0.000001118 -0.000001778 0.000000216 0.000000035 -0.000000768 0.000000583 0.000000829 0.000000649 0.000000422 0.000001520 -0.000001993 0.000001202 0.000003518 -0.000000404 0.000000483 0.000001244 -0.000002068 0.000000448 0.000001235 -0.000000989 0.000000277 0.000000750 -0.000001450 0.000001120 0.000002789 -0.000000440 0.000000260 0.000002928 -0.000002054 -0.000001385 -0.000004081 0.000001822 -0.000000412 0.000000566 0.000000442 0.000002850 0.000002157 0.000004740 0.000001488 -0.000001044 0.000002476 -0.000000829 -0.000001744 0.000002464 0.000000661 -0.000003025 0.000003348 -0.000001837 -0.000000164 0.000002532 -0.000000640 0.000002075 0.000003176 -0.000000335 0.000000352 0.000003366 0.000000036 -0.000001584 0.000004138 0.000000624 -0.000000611 0.000001979 0.000000267 -0.000000139 0.000005381 0.000000912 0.000000748 0.000004121 0.000000086 -0.000000282 -0.000001193 0.000003120 -0.000000581 -0.000001769 -0.000002403 -0.000004574 -0.000000373 -0.000001025 -0.000001898 -0.000002158 -0.000000498 -0.000000517 -0.000001937 -0.000000383 -0.000000681 -0.000001380 -0.000000230 -0.000001240 -0.000003353 0.000000036 -0.000001803 -0.000000421 -0.000001274 -0.000002583 -0.000000160 0.000000004 -0.000001501 -0.000003958 -0.000001472 -0.000002671 -0.000002832 -0.000002643 -0.000001025 -0.000002321 -0.000000659 -0.000002854 -0.000001777 237.09569999999997 AuxInfo=1/0/N:10,13,8,9,7;23,26,21,22,20;36,39,34,35,33;1,2,3;6/E:3*(1,2)(3,4);;/CRV:;;;1.3,2.2,3.1;/rA:45nC3C2N2HHLi4O3CCCHHCHHHHHHO3CCCHHCHHHHHHO3CCCHHCHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s7;s8;s8;s8;s9s10;s9;s9;s10;s10;s13;s13;s6;s20;s20;s21;s21;s21;s22s23;s22;s22;s23;s23;s26;s26;s6;s33;s33;s34;s34;s34;s35s36;s35;s35;s36;s36;s39;s39;/rC:-5.3543,-2.1047,-.8218;-6.0279,-.95,-.5646;-6.6268,.0546,-.3264;-5.7157,-2.789,-1.5826;-4.3935,-2.2904,-.3528;-7.9356,1.0974,.647;-9.5712,1.2842,-.3746;-10.8042,1.693,.2454;-9.8428,.4477,-1.5198;-11.872,.7795,-.337;-10.6874,1.606,1.3293;-10.9948,2.744,-.0087;-11.3434,.5528,-1.755;-9.2353,.8064,-2.3552;-9.5394,-.5787,-1.2811;-12.8664,1.2333,-.3104;-11.907,-.1672,.2137;-11.5739,1.4163,-2.3894;-11.749,-.3436,-2.2315;-7.5015,2.8886,1.2681;-8.1494,3.4678,2.4178;-7.3596,3.8819,.228;-8.7671,4.7661,1.9228;-8.8731,2.7434,2.8002;-7.3919,3.6529,3.191;-7.752,5.2079,.8664;-6.3274,3.8535,-.1326;-8.0317,3.6133,-.5964;-8.9016,5.4947,2.7269;-9.7422,4.5739,1.4612;-6.8844,5.6751,1.3456;-8.1623,5.9106,.1362;-8.4713,.1618,2.2945;-9.1414,-1.0872,2.0113;-7.3324,-.0803,3.1488;-8.4984,-2.1238,2.9233;-10.2118,-.9492,2.1906;-8.9836,-1.3335,.9547;-7.0777,-1.5767,3.0725;-6.498,.5273,2.7869;-7.5874,.2371,4.1687;-8.5317,-3.1268,2.4899;-9.0041,-2.1483,3.8955;-6.4827,-1.8159,2.1846;-6.5579,-1.9545,3.9572;/R:/0/N:1,2,10,13,23,26,36,39,8,9,21,22,34,35,6,3,7,20,33/E:(3,4,5,6,7,8)(9,10,11,12,13,14)(17,18,19)/CRV:1.3,2.2,15.4,16.2,17.3,18.3,19.3 Gaussian 16 GINC-DICK54 JRIO COMMENT EM64L-G16RevC.01 RB3PW91 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3PW91/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.09569999999997 AuxInfo=1/0/N:10,13,8,9,7;23,26,21,22,20;36,39,34,35,33;1,2,3;6/E:3*(1,2)(3,4);;/CRV:;;;1.3,2.2,3.1;/rA:45nC3C2N2HHLi4O3CCCHHCHHHHHHO3CCCHHCHHHHHHO3CCCHHCHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s7;s8;s8;s8;s9s10;s9;s9;s10;s10;s13;s13;s6;s20;s20;s21;s21;s21;s22s23;s22;s22;s23;s23;s26;s26;s6;s33;s33;s34;s34;s34;s35s36;s35;s35;s36;s36;s39;s39;/rC:-5.3543,-2.1047,-.8218;-6.0279,-.95,-.5646;-6.6268,.0546,-.3264;-5.7157,-2.789,-1.5826;-4.3935,-2.2904,-.3528;-7.9356,1.0974,.647;-9.5712,1.2842,-.3746;-10.8042,1.693,.2454;-9.8428,.4477,-1.5198;-11.872,.7795,-.337;-10.6874,1.606,1.3293;-10.9948,2.744,-.0087;-11.3433,.5528,-1.755;-9.2353,.8064,-2.3552;-9.5394,-.5787,-1.2811;-12.8664,1.2333,-.3104;-11.907,-.1672,.2137;-11.5739,1.4163,-2.3894;-11.749,-.3436,-2.2315;-7.5015,2.8886,1.2681;-8.1494,3.4678,2.4178;-7.3596,3.8819,.228;-8.7671,4.7661,1.9228;-8.8731,2.7434,2.8002;-7.3919,3.6529,3.191;-7.752,5.2079,.8664;-6.3274,3.8535,-.1326;-8.0317,3.6133,-.5964;-8.9016,5.4947,2.7269;-9.7422,4.5739,1.4612;-6.8844,5.6751,1.3456;-8.1623,5.9106,.1362;-8.4713,.1618,2.2945;-9.1414,-1.0872,2.0113;-7.3324,-.0803,3.1488;-8.4984,-2.1238,2.9233;-10.2118,-.9492,2.1906;-8.9836,-1.3335,.9546;-7.0777,-1.5767,3.0725;-6.498,.5273,2.7869;-7.5874,.2371,4.1687;-8.5317,-3.1268,2.4899;-9.0041,-2.1483,3.8955;-6.4827,-1.8159,2.1846;-6.5579,-1.9545,3.9572;/R:/0/N:1,2,10,13,23,26,36,39,8,9,21,22,34,35,6,3,7,20,33/E:(3,4,5,6,7,8)(9,10,11,12,13,14)(17,18,19)/CRV:1.3,2.2,15.4,16.2,17.3,18.3,19.3 COMMENT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 14 1 1 7 16 12 12 12 1 1 12 1 1 1 1 1 1 16 12 12 12 1 1 12 1 1 1 1 1 1 16 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 7.0160045 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 1 1 3 0 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.3500000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Structure from the checkpoint file: "THF_LiN.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 20 20 21 21 21 22 22 22 23 23 23 26 26 33 33 34 34 34 35 35 35 36 36 36 39 39 2 4 5 3 6 7 20 33 8 9 10 11 12 13 14 15 13 16 17 18 19 21 22 23 24 25 26 27 28 26 29 30 31 32 34 35 36 37 38 39 40 41 39 42 43 44 45 1.3613 1.0852 1.0851 1.1935 1.9359 1.9375 1.9449 1.9688 1.4394 1.444 1.5211 1.0936 1.0979 1.5225 1.0934 1.0966 1.5303 1.0934 1.0958 1.0959 1.0932 1.4412 1.4452 1.5206 1.093 1.0981 1.5232 1.0938 1.097 1.5302 1.0934 1.0958 1.0958 1.0933 1.4454 1.4442 1.5231 1.0941 1.0964 1.5198 1.0938 1.0982 1.5297 1.0931 1.0961 1.0952 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 4 3 3 3 7 7 20 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 8 8 8 13 13 16 9 9 9 10 10 18 6 6 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 26 26 29 22 22 22 23 23 31 6 6 34 33 33 33 36 36 37 33 33 33 39 39 40 34 34 34 39 39 42 35 35 35 36 36 44 1 1 1 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 39 39 39 39 39 39 4 5 5 7 20 33 20 33 33 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 26 29 30 29 30 30 23 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 39 42 43 42 43 43 36 44 45 44 45 45 120.1649 120.1089 119.3361 110.9484 120.3806 110.412 105.5456 104.9099 103.3652 121.5606 121.4092 110.184 105.4175 108.2271 108.7187 113.9941 111.3652 108.9142 105.5395 108.142 108.5131 114.007 111.7781 108.6422 101.6088 112.328 110.4129 113.4678 110.4092 108.5025 101.9804 110.5577 112.1114 110.3033 113.4026 108.4002 121.6349 115.154 110.0057 105.4262 108.087 108.6226 114.2502 111.4391 108.7937 105.7466 108.1837 108.2062 113.8189 111.7361 108.9133 101.6439 112.3038 110.4204 113.3794 110.4969 108.4905 102.0551 110.5184 112.1035 110.2713 113.4354 108.374 111.8898 111.104 109.6686 105.9665 108.2061 108.4334 113.6273 111.3086 109.0967 105.5196 108.2235 108.5305 113.732 111.7253 108.896 101.9529 111.9763 110.5814 113.2716 110.485 108.4863 101.6167 110.2917 112.2867 110.3283 113.3792 108.7951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A91 A92 A93 A94 1 2 1 2 2 3 2 3 3 6 3 6 44 27 44 27 -1 -1 -2 -2 179.2528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 203.3962 180.3291 198.0388 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 4 4 4 5 5 5 3 3 20 20 33 33 3 3 7 7 33 33 3 3 7 7 20 20 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 11 11 11 12 12 12 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 6 6 6 22 22 22 6 6 6 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 27 27 27 28 28 28 21 21 21 29 29 29 30 30 30 6 6 6 35 35 35 6 6 6 34 34 34 33 33 33 37 37 37 38 38 38 33 33 33 40 40 40 41 41 41 34 34 34 42 42 42 43 43 43 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 20 20 33 33 33 33 33 33 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 7 20 33 7 20 33 8 9 8 9 8 9 21 22 21 22 21 22 34 35 34 35 34 35 10 11 12 10 11 12 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 9 18 19 9 18 19 9 18 19 23 24 25 23 24 25 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 31 32 23 31 32 23 31 32 22 31 32 22 31 32 22 31 32 36 37 38 36 37 38 39 40 41 39 40 41 39 42 43 39 42 43 39 42 43 36 44 45 36 44 45 36 44 45 35 44 45 35 44 45 35 44 45 -8.7544 -147.2783 99.9797 178.1089 39.585 -73.157 163.1411 14.9803 -64.9002 146.939 43.9058 -104.2551 -153.3092 69.5353 80.3027 -56.8529 -29.6107 -166.7663 -64.0476 58.9006 55.5468 178.495 165.9318 -71.12 -136.6643 -14.3258 103.8332 14.6703 137.0088 -104.8322 161.6638 -75.9592 41.7156 10.2785 132.6555 -109.6696 -33.1424 -154.7347 84.0069 -151.6906 86.7171 -34.5413 84.5905 -37.0019 -158.2603 -30.5798 86.7055 -152.2131 -149.1109 -31.8256 89.2558 87.1948 -155.5199 -34.4385 38.3647 -79.1036 159.1032 159.162 41.6937 -80.0996 -78.7873 163.7444 41.9512 -123.433 -0.8623 117.0221 15.6435 138.2142 -103.9014 151.1141 -86.5916 31.2604 9.1493 131.4435 -110.7045 -33.5782 -155.075 83.6933 -152.1027 86.4006 -34.8312 84.0833 -37.4134 -158.6452 -29.7592 87.512 -151.473 -148.3724 -31.1012 89.9138 87.7493 -154.9795 -33.9645 38.1079 -79.3408 158.9006 158.8543 41.4056 -80.353 -79.1081 163.4431 41.6845 132.8749 -104.9208 13.2859 9.1163 131.3205 -110.4727 -108.4079 13.6767 131.7079 15.8098 137.8944 -104.0744 -29.8648 -151.2587 87.6256 -148.5417 90.0644 -31.0512 87.821 -33.5729 -154.6885 -33.8271 83.1825 -155.2987 -152.2921 -35.2825 86.2363 83.9287 -159.0616 -37.5428 38.2577 -78.7254 158.9664 158.7512 41.7681 -80.5401 -79.3021 163.7149 41.4067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00056 0.00076 0.00093 0.00108 0.00141 0.00167 0.00218 0.00240 0.00329 0.00379 0.00387 0.00389 0.00416 0.00609 0.00663 0.00948 0.01028 0.01306 0.01481 0.01747 0.01973 0.02127 0.02164 0.02192 0.02220 0.02373 0.02598 0.03297 0.03435 0.03708 0.03918 0.03995 0.04000 0.04008 0.04078 0.04083 0.04092 0.04354 0.04481 0.04496 0.04530 0.04568 0.04574 0.04617 0.04998 0.05016 0.05048 0.05066 0.05108 0.05120 0.05159 0.05798 0.05814 0.05826 0.06284 0.06294 0.06307 0.06912 0.06951 0.07040 0.07271 0.07286 0.07303 0.08061 0.08096 0.08111 0.08799 0.08818 0.08826 0.08965 0.09197 0.09373 0.09395 0.09482 0.10240 0.10258 0.10393 0.13602 0.13988 0.18376 0.19504 0.20277 0.22358 0.22401 0.22429 0.24402 0.24424 0.24518 0.26043 0.26161 0.26234 0.28183 0.28369 0.28523 0.30693 0.30764 0.30847 0.31462 0.31556 0.31681 0.33367 0.33411 0.33431 0.33521 0.33571 0.33607 0.33761 0.33819 0.33838 0.33918 0.33938 0.34050 0.34616 0.34672 0.34678 0.34699 0.34725 0.34739 0.34929 0.35029 0.35038 0.35310 0.35405 0.35447 0.36581 0.36855 0.50725 1.02073 Angle between quadratic step and forces= 80.22 degrees. 1 2 0.00021736 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.57250 2.05077 2.05059 2.25547 3.65840 3.66132 3.67540 3.72058 2.72007 2.72868 2.87454 2.06661 2.07481 2.87711 2.06629 2.07218 2.89177 2.06615 2.07077 2.07101 2.06587 2.72349 2.73100 2.87351 2.06550 2.07510 2.87835 2.06692 2.07296 2.89169 2.06626 2.07081 2.07070 2.06603 2.73147 2.72918 2.87820 2.06746 2.07184 2.87200 2.06699 2.07527 2.89070 2.06573 2.07137 2.06968 2.06635 2.09727 2.09630 2.08281 1.93641 2.10104 1.92705 1.84212 1.83102 1.80406 2.12163 2.11899 1.92307 1.83988 1.88892 1.89750 1.98957 1.94369 1.90091 1.84201 1.88743 1.89391 1.98980 1.95090 1.89616 1.77341 1.96049 1.92707 1.98039 1.92700 1.89373 1.77989 1.92960 1.95671 1.92516 1.97925 1.89194 2.12293 2.00982 1.91996 1.84003 1.88647 1.89582 1.99404 1.94498 1.89881 1.84563 1.88816 1.88855 1.98652 1.95016 1.90090 1.77402 1.96007 1.92720 1.97884 1.92853 1.89352 1.78120 1.92891 1.95658 1.92460 1.97982 1.89148 1.95285 1.93913 1.91408 1.84946 1.88855 1.89252 1.98317 1.94270 1.90410 1.84166 1.88886 1.89421 1.98500 1.94997 1.90059 1.77941 1.95436 1.93001 1.97696 1.92833 1.89344 1.77355 1.92495 1.95977 1.92559 1.97884 1.89883 3.12855 3.54993 3.14734 3.45643 -0.15279 -2.57049 1.74497 3.10859 0.69089 -1.27683 2.84735 0.26146 -1.13272 2.56457 0.76630 -1.81959 -2.67575 1.21362 1.40155 -0.99227 -0.51680 -2.91062 -1.11784 1.02801 0.96948 3.11533 2.89606 -1.24128 -2.38524 -0.25003 1.81223 0.25605 2.39126 -1.82967 2.82157 -1.32574 0.72808 0.17939 2.31528 -1.91410 -0.57844 -2.70063 1.46620 -2.64750 1.51350 -0.60286 1.47638 -0.64580 -2.76216 -0.53372 1.51330 -2.65662 -2.60248 -0.55546 1.55781 1.52184 -2.71433 -0.60106 0.66959 -1.38062 2.77687 2.77790 0.72769 -1.39800 -1.37510 2.85788 0.73219 -2.15431 -0.01505 2.04242 0.27303 2.41229 -1.81342 2.63744 -1.51131 0.54560 0.15969 2.29412 -1.93216 -0.58605 -2.70657 1.46072 -2.65469 1.50797 -0.60792 1.46753 -0.65299 -2.76888 -0.51940 1.52737 -2.64370 -2.58959 -0.54282 1.56929 1.53151 -2.70490 -0.59279 0.66511 -1.38476 2.77334 2.77253 0.72266 -1.40242 -1.38070 2.85262 0.72753 2.31911 -1.83121 0.23188 0.15911 2.29198 -1.92811 -1.89207 0.23870 2.29874 0.27593 2.40671 -1.81644 -0.52124 -2.63996 1.52936 -2.59254 1.57192 -0.54195 1.53277 -0.58596 -2.69982 -0.59039 1.45181 -2.71047 -2.65800 -0.61580 1.50511 1.46483 -2.77615 -0.65525 0.66772 -1.37402 2.77449 2.77073 0.72899 -1.40569 -1.38408 2.85736 0.72268 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 0.00014 0.00015 0.00014 0.00013 0.00014 0.00013 0.00014 0.00014 0.00014 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00022 0.00022 0.00022 0.00018 0.00018 0.00017 -0.00020 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 0.00011 0.00011 0.00010 0.00008 0.00008 0.00007 0.00009 0.00008 0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 -0.00017 0.00010 0.00010 0.00010 0.00016 0.00016 0.00016 0.00009 0.00010 0.00009 0.00008 0.00009 0.00009 0.00009 0.00011 0.00010 -0.00010 -0.00012 -0.00011 -0.00009 -0.00011 -0.00009 -0.00010 -0.00012 -0.00011 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 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-0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00007 -0.00003 0.00005 -0.00056 -0.00053 -0.00048 -0.00042 -0.00040 -0.00035 -0.00008 -0.00005 -0.00013 -0.00010 -0.00014 -0.00011 -0.00009 -0.00005 -0.00008 -0.00004 -0.00012 -0.00008 -0.00019 -0.00017 -0.00013 -0.00011 -0.00011 -0.00009 0.00023 0.00024 0.00024 0.00021 0.00021 0.00022 -0.00025 -0.00025 -0.00026 -0.00022 -0.00022 -0.00023 -0.00011 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 0.00014 0.00015 0.00014 0.00013 0.00014 0.00013 0.00014 0.00014 0.00014 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00022 0.00022 0.00022 0.00018 0.00018 0.00017 -0.00020 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 0.00011 0.00011 0.00010 0.00008 0.00008 0.00007 0.00009 0.00008 0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 -0.00017 0.00010 0.00010 0.00010 0.00016 0.00016 0.00016 0.00009 0.00010 0.00009 0.00008 0.00009 0.00009 0.00009 0.00011 0.00010 -0.00010 -0.00012 -0.00011 -0.00009 -0.00011 -0.00009 -0.00010 -0.00012 -0.00011 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 2.57249 2.05077 2.05059 2.25547 3.65841 3.66132 3.67538 3.72056 2.72006 2.72868 2.87453 2.06660 2.07481 2.87712 2.06629 2.07218 2.89178 2.06615 2.07077 2.07101 2.06587 2.72348 2.73101 2.87351 2.06551 2.07511 2.87836 2.06691 2.07296 2.89169 2.06626 2.07081 2.07070 2.06603 2.73147 2.72918 2.87821 2.06746 2.07184 2.87199 2.06699 2.07528 2.89070 2.06573 2.07137 2.06968 2.06635 2.09727 2.09630 2.08282 1.93643 2.10098 1.92708 1.84214 1.83106 1.80404 2.12163 2.11898 1.92307 1.83987 1.88891 1.89751 1.98959 1.94368 1.90091 1.84203 1.88744 1.89390 1.98979 1.95090 1.89616 1.77340 1.96050 1.92706 1.98038 1.92701 1.89373 1.77990 1.92960 1.95671 1.92515 1.97925 1.89194 2.12295 2.00978 1.91995 1.84002 1.88647 1.89583 1.99405 1.94498 1.89880 1.84565 1.88818 1.88853 1.98650 1.95016 1.90090 1.77402 1.96008 1.92719 1.97885 1.92853 1.89352 1.78120 1.92892 1.95657 1.92459 1.97983 1.89148 1.95291 1.93911 1.91407 1.84948 1.88855 1.89252 1.98316 1.94270 1.90409 1.84165 1.88885 1.89422 1.98500 1.94998 1.90060 1.77941 1.95435 1.93001 1.97696 1.92834 1.89344 1.77354 1.92494 1.95978 1.92558 1.97885 1.89884 3.12854 3.54986 3.14731 3.45648 -0.15335 -2.57102 1.74449 3.10816 0.69049 -1.27718 2.84727 0.26140 -1.13285 2.56447 0.76616 -1.81970 -2.67584 1.21357 1.40146 -0.99231 -0.51693 -2.91070 -1.11803 1.02784 0.96934 3.11521 2.89595 -1.24137 -2.38501 -0.24979 1.81247 0.25625 2.39147 -1.82945 2.82132 -1.32599 0.72782 0.17917 2.31505 -1.91433 -0.57855 -2.70073 1.46609 -2.64760 1.51341 -0.60296 1.47627 -0.64591 -2.76227 -0.53357 1.51344 -2.65648 -2.60234 -0.55532 1.55794 1.52198 -2.71419 -0.60093 0.66957 -1.38065 2.77686 2.77788 0.72767 -1.39802 -1.37511 2.85786 0.73218 -2.15409 -0.01483 2.04264 0.27321 2.41247 -1.81325 2.63724 -1.51150 0.54540 0.15950 2.29394 -1.93233 -0.58615 -2.70667 1.46061 -2.65479 1.50788 -0.60802 1.46744 -0.65308 -2.76899 -0.51928 1.52748 -2.64360 -2.58950 -0.54274 1.56937 1.53160 -2.70482 -0.59271 0.66510 -1.38477 2.77333 2.77252 0.72265 -1.40243 -1.38070 2.85262 0.72754 2.31896 -1.83136 0.23173 0.15895 2.29182 -1.92828 -1.89197 0.23880 2.29884 0.27610 2.40687 -1.81628 -0.52115 -2.63987 1.52945 -2.59246 1.57201 -0.54186 1.53286 -0.58585 -2.69972 -0.59050 1.45168 -2.71058 -2.65809 -0.61590 1.50501 1.46473 -2.77627 -0.65535 0.66773 -1.37399 2.77450 2.77073 0.72901 -1.40568 -1.38408 2.85739 0.72269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000993 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.540035e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 20 20 21 21 21 22 22 22 23 23 23 26 26 33 33 34 34 34 35 35 35 36 36 36 39 39 2 4 5 3 6 7 20 33 8 9 10 11 12 13 14 15 13 16 17 18 19 21 22 23 24 25 26 27 28 26 29 30 31 32 34 35 36 37 38 39 40 41 39 42 43 44 45 1.3613 1.0852 1.0851 1.1935 1.9359 1.9375 1.9449 1.9688 1.4394 1.444 1.5211 1.0936 1.0979 1.5225 1.0934 1.0966 1.5303 1.0934 1.0958 1.0959 1.0932 1.4412 1.4452 1.5206 1.093 1.0981 1.5232 1.0938 1.097 1.5302 1.0934 1.0958 1.0958 1.0933 1.4454 1.4442 1.5231 1.0941 1.0964 1.5198 1.0938 1.0982 1.5297 1.0931 1.0961 1.0952 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 4 3 3 3 7 7 20 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 8 8 8 13 13 16 9 9 9 10 10 18 6 6 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 26 26 29 22 22 22 23 23 31 6 6 34 33 33 33 36 36 37 33 33 33 39 39 40 34 34 34 39 39 42 35 35 35 36 36 44 1 1 1 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 39 39 39 39 39 39 4 5 5 7 20 33 20 33 33 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 26 29 30 29 30 30 23 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 39 42 43 42 43 43 36 44 45 44 45 45 120.1649 120.1089 119.3361 110.9484 120.3806 110.412 105.5456 104.9099 103.3652 121.5606 121.4092 110.184 105.4175 108.2271 108.7187 113.9941 111.3652 108.9142 105.5395 108.142 108.5131 114.007 111.7781 108.6422 101.6088 112.328 110.4129 113.4678 110.4092 108.5025 101.9804 110.5577 112.1114 110.3033 113.4026 108.4002 121.6349 115.154 110.0057 105.4262 108.087 108.6226 114.2502 111.4391 108.7937 105.7466 108.1837 108.2062 113.8189 111.7361 108.9133 101.6439 112.3038 110.4204 113.3794 110.4969 108.4905 102.0551 110.5184 112.1035 110.2713 113.4354 108.374 111.8898 111.104 109.6686 105.9665 108.2061 108.4334 113.6273 111.3086 109.0967 105.5196 108.2235 108.5305 113.732 111.7253 108.896 101.9529 111.9763 110.5814 113.2716 110.485 108.4863 101.6167 110.2917 112.2867 110.3283 113.3792 108.7951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 A92 A93 1 2 1 2 3 2 3 6 3 44 27 44 -1 -1 -2 179.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 203.3962 180.3291 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 4 4 4 5 5 5 3 3 20 20 33 33 3 3 7 7 33 33 3 3 7 7 20 20 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 11 11 11 12 12 12 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 6 6 6 22 22 22 6 6 6 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 27 27 27 28 28 28 21 21 21 29 29 29 30 30 30 6 6 6 35 35 35 6 6 6 34 34 34 33 33 33 37 37 37 38 38 38 33 33 33 40 40 40 41 41 41 34 34 34 42 42 42 43 43 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 20 20 33 33 33 33 33 33 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 7 20 33 7 20 33 8 9 8 9 8 9 21 22 21 22 21 22 34 35 34 35 34 35 10 11 12 10 11 12 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 9 18 19 9 18 19 9 18 19 23 24 25 23 24 25 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 31 32 23 31 32 23 31 32 22 31 32 22 31 32 22 31 32 36 37 38 36 37 38 39 40 41 39 40 41 39 42 43 39 42 43 39 42 43 36 44 45 36 44 45 36 44 45 35 44 45 35 44 45 35 44 -8.7544 -147.2783 99.9797 178.1089 39.585 -73.157 163.1411 14.9803 -64.9002 146.939 43.9058 -104.2551 -153.3092 69.5353 80.3027 -56.8529 -29.6107 -166.7663 -64.0476 58.9006 55.5468 178.495 165.9318 -71.12 -136.6643 -14.3258 103.8332 14.6703 137.0088 -104.8322 161.6638 -75.9592 41.7156 10.2785 132.6555 -109.6696 -33.1424 -154.7347 84.0069 -151.6906 86.7171 -34.5413 84.5905 -37.0019 -158.2603 -30.5798 86.7055 -152.2131 -149.1109 -31.8256 89.2558 87.1948 -155.5199 -34.4385 38.3647 -79.1036 159.1032 159.162 41.6937 -80.0996 -78.7873 163.7444 41.9512 -123.433 -0.8623 117.0221 15.6435 138.2142 -103.9014 151.1141 -86.5916 31.2604 9.1493 131.4435 -110.7045 -33.5782 -155.075 83.6933 -152.1027 86.4006 -34.8312 84.0833 -37.4134 -158.6452 -29.7592 87.512 -151.473 -148.3724 -31.1012 89.9138 87.7493 -154.9795 -33.9645 38.1079 -79.3408 158.9006 158.8543 41.4056 -80.353 -79.1081 163.4431 41.6845 132.8749 -104.9208 13.2859 9.1163 131.3205 -110.4727 -108.4079 13.6767 131.7079 15.8098 137.8944 -104.0744 -29.8648 -151.2587 87.6256 -148.5417 90.0644 -31.0512 87.821 -33.5729 -154.6885 -33.8271 83.1825 -155.2987 -152.2921 -35.2825 86.2363 83.9287 -159.0616 -37.5428 38.2577 -78.7254 158.9664 158.7512 41.7681 -80.5401 -79.3021 163.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0838062559 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.361306 0.000000 2.554787 1.193545 0.000000 1.085220 2.124979 3.239418 0.000000 1.085126 2.124312 3.238339 1.873256 0.000000 4.367280 3.049381 1.935941 5.000221 5.002230 0.000000 5.428260 4.193103 3.191205 5.737069 6.291715 1.937487 0.000000 6.727717 5.518522 4.523523 7.022949 7.571094 2.957206 1.439400 0.000000 5.210384 4.173614 3.452783 5.245222 6.209116 2.958855 1.443953 2.364558 0.000000 7.143809 6.098879 5.295135 7.223948 8.084068 4.070005 2.355826 1.521140 2.372118 0.000000 6.843745 5.641782 4.651492 7.246443 7.590965 2.880359 2.062174 1.093602 3.189375 2.205164 0.000000 7.482360 6.214856 5.139429 7.807639 8.309033 3.535598 2.071643 1.097942 2.980537 2.176290 1.783218 0.000000 6.618280 5.650584 4.953325 6.547310 7.638697 4.204671 2.362401 2.364822 1.522503 1.530261 3.324475 2.823493 0.000000 5.088041 4.071697 3.389109 5.090321 6.086271 3.284431 2.064905 3.163945 1.093434 3.320545 4.040167 3.515102 2.206404 0.000000 4.478188 3.602959 3.129825 4.426770 5.501912 3.016448 2.071939 3.015062 1.096551 2.859623 3.592292 3.844137 2.181571 1.778921 0.000000 8.236204 7.183042 6.350033 8.302360 9.176468 5.024771 3.296245 2.184716 3.349947 1.093358 2.752376 2.424028 2.206743 4.189054 3.910868 0.000000 6.911084 5.981753 5.312389 6.959273 7.828169 4.190317 2.812184 2.162730 2.764764 1.095802 2.424013 3.058810 2.170714 3.832079 2.830089 1.776693 0.000000 7.316903 6.299706 5.530275 7.256208 8.333291 4.749595 2.843853 2.758819 2.165850 2.169472 3.827549 2.786683 1.095931 2.416978 3.057323 2.454852 3.065020 0.000000 6.780910 5.989728 5.479544 6.542272 7.837236 4.990438 3.292486 3.342963 2.183148 2.205840 4.196044 3.878457 1.093213 2.766979 2.416825 2.725043 2.456676 1.775539 0.000000 5.823287 4.501672 3.367368 6.599250 6.253677 1.944936 3.091354 3.658322 4.383213 5.111379 3.434944 3.722201 5.418040 4.524415 4.761681 5.832171 5.464239 5.668283 6.382457 0.000000 7.025612 5.736893 4.636678 7.814880 7.412068 2.966526 3.819344 3.862285 5.243451 5.354780 3.330569 3.809034 6.009243 5.571729 5.655788 5.889516 5.673652 6.248614 7.007134 1.441207 0.000000 6.400142 5.074300 3.936034 7.104965 6.872519 2.874161 3.464413 4.081228 4.584176 5.505026 4.179287 3.816480 5.557406 4.432787 5.188932 6.134274 6.088779 5.539818 6.570379 1.445185 2.364477 0.000000 8.147778 6.809054 5.642477 8.869978 8.608095 3.972188 4.248309 4.050552 5.626466 5.535289 3.745119 3.575244 6.157482 5.848020 6.279130 5.854205 6.092325 6.139537 7.228978 2.356937 1.520598 2.373847 0.000000 7.000326 5.749634 4.695909 7.732076 7.439565 2.867883 3.563179 3.370380 4.987328 4.763641 2.597887 3.520211 5.625910 5.519212 5.304475 5.282299 4.936163 5.998944 6.566464 2.061524 1.093018 3.194250 2.207301 0.000000 7.307754 6.095188 5.089700 8.191075 7.541277 3.646651 4.803505 4.915420 6.202588 6.385473 4.303029 4.903625 7.048925 6.500860 6.520540 6.934286 6.621389 7.323387 8.022438 2.072109 1.098098 2.972047 2.176850 1.781530 0.000000 7.878639 6.552886 5.407932 8.607806 8.306043 4.120508 4.499493 4.696390 5.720628 6.167108 4.669550 4.165665 6.437352 5.652657 6.425826 6.583268 6.825052 6.291543 7.509463 2.367137 2.364960 1.523159 1.530218 3.327209 2.819857 0.000000 6.076348 4.832211 3.815630 6.826382 6.444828 3.284891 4.145178 4.985233 5.087493 6.343048 5.118396 4.799118 6.219881 4.762497 5.592891 7.046705 6.886055 6.209602 7.170432 2.066747 3.158019 1.093766 3.318037 4.039110 3.495652 2.204981 0.000000 6.317742 4.983917 3.835465 6.879308 6.938900 2.808037 2.800715 3.476036 3.762180 4.779703 3.845782 3.143449 4.655742 3.524319 4.507149 5.396352 5.474110 4.537497 5.669981 2.069424 3.020020 1.096964 2.866341 3.605763 3.841236 2.181944 1.782545 0.000000 9.106377 7.786244 6.640166 9.866095 9.508627 4.959385 5.272209 4.922450 6.662795 6.359524 4.501636 4.408146 7.104344 6.922362 7.304561 6.565389 6.885141 7.067597 8.171826 3.298474 2.183986 3.350124 1.093419 2.752408 2.426279 2.205679 4.182854 3.916688 0.000000 8.310777 6.957970 5.772849 8.926875 8.889169 4.001659 3.771202 3.302359 5.091425 4.708166 3.117599 2.660536 5.392301 5.386671 5.840436 4.904969 5.359126 5.305929 6.468770 2.810417 2.162365 2.770671 1.095826 2.428766 3.060132 2.171801 3.836703 2.842979 1.776628 0.000000 8.219709 6.947989 5.869592 9.032204 8.516916 4.748565 5.427576 5.694963 6.655017 7.188493 5.569655 5.227015 7.465535 6.551911 7.284131 7.632608 7.787167 7.353874 8.525544 2.855065 2.760858 2.165811 2.168907 3.829602 2.784328 1.095768 2.411107 3.055950 2.451426 3.064855 0.000000 8.546770 7.219052 6.071635 9.199061 9.038747 4.845584 4.863110 4.977905 5.950650 6.349302 5.131200 4.251075 6.511644 5.780267 6.783500 6.648680 7.139175 6.181950 7.588480 3.293983 3.342680 2.183695 2.206263 4.199197 3.875902 1.093295 2.769626 2.414854 2.725977 2.457342 1.775179 0.000000 4.956179 3.921810 3.206702 5.597484 5.445163 1.968847 3.097292 3.461977 4.063409 4.344037 2.815637 4.282544 4.979912 4.755910 3.804440 5.220145 4.030028 5.756526 5.610961 3.070742 3.323859 4.398302 4.628655 2.661163 3.762500 5.293384 4.910783 4.523574 5.367640 4.666452 5.815079 6.148334 0.000000 4.837709 4.043224 3.618288 5.248509 5.438640 2.843874 3.391245 3.689536 3.913612 4.056507 3.179336 4.711004 4.660809 4.760341 3.355118 4.964929 3.424301 5.616929 5.035251 4.364506 4.679436 5.571958 5.865880 3.920213 5.188541 6.547510 6.076662 5.488704 6.625033 5.719410 7.160054 7.310534 1.445433 0.000000 4.876061 4.030778 3.548683 5.686462 5.077622 2.830154 4.391872 4.860855 5.327002 5.787778 4.172552 5.600035 6.366798 5.890823 4.974255 6.657111 5.435888 7.134524 6.965882 3.518586 3.713607 4.922531 5.200879 3.235590 3.733947 5.775067 5.220439 5.306437 5.807030 5.506116 6.047951 6.756935 1.444221 2.362264 0.000000 4.889871 4.432396 4.336917 5.337422 5.254540 3.984217 4.862219 5.201513 5.306692 5.517259 4.609072 6.206787 6.094638 6.082085 4.598698 6.387998 4.773724 7.086251 6.348835 5.371937 5.625183 6.680532 6.967288 4.883162 5.887773 7.651270 7.055490 6.746832 7.631679 6.967341 8.118931 8.510717 2.370698 1.523079 2.363474 0.000000 5.831346 5.009570 4.493940 6.151097 6.489983 3.428162 3.460999 3.334043 3.981763 3.483303 2.738026 4.369168 4.370832 4.969902 3.555588 4.250305 2.719011 5.331658 4.720666 4.788082 4.880035 5.943571 5.901096 3.974810 5.489246 6.761228 6.599401 5.773754 6.597582 5.590799 7.461054 7.448337 2.067459 1.094052 3.156603 2.202816 0.000000 4.113599 3.345276 3.020353 4.385703 4.867572 2.664978 2.994079 3.602440 3.167636 3.804807 3.418148 4.647507 4.058229 3.949423 2.424334 4.823433 3.233508 5.045150 4.333517 4.485672 5.088122 5.510492 6.179712 4.476568 5.691989 6.656953 5.928142 5.270913 7.054927 5.977440 7.326690 7.336325 2.072076 1.096372 3.018449 2.176103 1.784331 0.000000 4.291114 3.837039 3.796944 4.999357 4.409798 3.710719 5.126841 5.707033 5.730012 6.337351 5.118393 6.595929 6.784942 6.308288 5.099963 7.269761 5.786289 7.681493 7.174546 4.834719 5.198435 6.161722 6.663821 4.686282 5.240362 7.166086 6.350022 6.427009 7.311011 6.893906 7.457105 8.115295 2.360114 2.371662 1.519798 1.529692 3.315772 2.859482 0.000000 4.610570 3.692652 3.151596 5.540875 4.714379 2.640217 4.473543 5.134352 5.453613 6.221139 4.564995 5.740303 6.641322 5.832014 5.198246 7.116782 6.029963 7.304024 7.315458 2.981574 3.392619 4.306280 4.884972 3.248512 3.275961 5.212450 4.429059 4.829314 5.518728 5.353304 5.359768 6.227094 2.066446 3.193089 1.093803 3.323887 4.040797 3.605224 2.200967 0.000000 5.947708 5.123012 4.600238 6.762922 6.085457 3.641939 5.066924 5.278256 6.122964 6.241296 4.421112 5.945286 7.021226 6.752901 5.846058 6.994504 5.870617 7.764742 7.656317 3.930862 3.717356 5.372710 5.191104 3.131719 3.558353 5.970075 5.759126 5.856815 5.607909 5.548145 6.167373 6.984317 2.073620 2.970405 1.098188 2.820408 3.493980 3.840085 2.179771 1.783380 0.000000 4.701848 4.509657 4.656349 4.962700 5.089658 4.647053 5.361216 5.782100 5.529351 5.865901 5.328515 6.839331 6.282084 6.280166 4.661439 6.755910 5.033187 7.328150 6.355273 6.224092 6.606018 7.457312 7.916697 5.888317 6.910469 8.527091 7.775686 7.429918 8.632681 7.862850 9.027550 9.346176 3.294982 2.181933 3.339638 1.093136 2.766675 2.403551 2.203681 4.192388 3.876300 0.000000 5.964468 5.494129 5.322467 6.421240 6.270963 4.714711 5.507915 5.596353 6.063660 5.891626 4.849063 6.568141 6.685544 6.917733 5.435760 6.636451 5.089894 7.668733 6.952116 5.876343 5.869748 7.246915 7.194154 5.014537 6.062092 8.053382 7.707906 7.370075 7.732497 7.187378 8.497098 8.932333 2.860721 2.166801 2.761949 1.096122 2.408988 3.051680 2.171410 3.829873 2.787758 1.776592 0.000000 3.224102 2.917994 3.134445 3.965670 3.320851 3.600310 5.069412 5.894784 5.489716 6.491522 5.488181 6.779595 6.690120 5.921466 4.783862 7.501660 6.002129 7.568919 7.028808 4.900051 5.545212 6.087873 6.972035 5.184652 5.634456 7.258318 6.126665 6.293592 7.719459 7.209549 7.548558 8.168000 2.806838 2.762243 2.159588 2.168758 3.828544 2.828412 1.095227 2.419374 3.061340 2.451528 3.065119 0.000000 4.930455 4.662230 4.731860 5.665162 4.834576 4.708435 6.191417 6.716625 6.823400 7.359019 6.052746 7.582294 7.862364 7.391754 6.182393 8.256644 6.769101 8.763632 8.236680 5.619414 5.856948 6.972353 7.361103 5.363745 5.720653 7.891767 7.107257 7.342181 7.905558 7.680526 8.070857 8.890151 3.302279 3.348654 2.183103 2.205244 4.181247 3.909567 1.093466 2.744541 2.430605 2.724488 2.454607 1.779574 0.000000 0.3648292 0.2753397 0.2324720 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -836.943123134828 -836.943123135 1 8.311361793577e+02 -4.940339176886e+03 1.776673242509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104305433 LenY= 104037627 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14335 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 10 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 1.48D+02 2.73D+00. AX will form 10 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 1.82D+01 7.00D-01. 135 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 2.00D-01 3.67D-02. 135 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 7.03D-04 2.73D-03. 135 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 1.36D-06 8.31D-05. 90 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 1.47D-09 2.16D-06. 7 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 1.43D-12 6.22D-08. 3 vectors produced by pass 7 Test12= 3.07D-14 1.00D-09 XBig12= 1.18D-15 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 775 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.820 -20.252 260.907 -9.157 6.555 233.444 246.191 -25.541 277.728 -9.192 9.839 239.826 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT76755.200S 2025-03-13T19:58:10.000 -10.21288 -10.21137 -10.21136 -10.21079 -10.21051 -10.18405 -10.16892 -10.16840 -10.16784 -10.16777 -10.16489 -10.16187 -10.11812 -1.88329 -1.04910 -1.04663 -1.04455 -0.85780 -0.79124 -0.79070 -0.78717 -0.74499 -0.74403 -0.74126 -0.68746 -0.60004 -0.59896 -0.59543 -0.59473 -0.59396 -0.59204 -0.51237 -0.50740 -0.50482 -0.50017 -0.49827 -0.49218 -0.45401 -0.43904 -0.43670 -0.43549 -0.43024 -0.42780 -0.42493 -0.40746 -0.40540 -0.40497 -0.40128 -0.36601 -0.36145 -0.35879 -0.35428 -0.35175 -0.35050 -0.34795 -0.33745 -0.33666 -0.33574 -0.33318 -0.32956 -0.32886 -0.31934 -0.28703 -0.26838 -0.26362 -0.26242 -0.16108 -0.00410 0.00334 0.00426 0.00609 0.02597 0.02815 0.02893 0.03213 0.03252 0.03564 0.03912 0.04130 0.04503 0.04517 0.04732 0.05284 0.05290 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0.45855 0.47193 0.48145 0.49038 0.50457 0.51894 0.53301 0.57376 0.58527 0.64216 0.64759 0.66066 0.69345 0.70501 0.70861 0.71705 0.72336 0.72719 0.72846 0.74159 0.75197 0.75580 0.76574 0.76936 0.77360 0.77854 0.78318 0.79180 0.79280 0.79640 0.80286 0.80631 0.81127 0.81270 0.81686 0.82250 0.82841 0.83340 0.84110 0.85011 0.85248 0.85953 0.87744 0.88387 0.88932 0.89748 0.90604 0.92018 0.93494 0.94097 0.95671 0.96640 0.97295 0.98341 1.00717 1.01046 1.01649 1.02195 1.02889 1.04525 1.05104 1.05683 1.06738 1.07433 1.08229 1.08549 1.08764 1.09282 1.10047 1.10867 1.11203 1.12804 1.13307 1.14399 1.15954 1.16118 1.16789 1.17093 1.17634 1.18211 1.19006 1.19599 1.20316 1.20602 1.20945 1.22777 1.23026 1.25420 1.25941 1.27024 1.28704 1.28957 1.29244 1.32084 1.32833 1.35602 1.36027 1.37498 1.39516 1.40631 1.42299 1.45613 1.46543 1.47370 1.48061 1.51332 1.52310 1.53363 1.53981 1.57644 1.58685 1.58883 1.59797 1.60607 1.62299 1.63475 1.64253 1.64520 1.65179 1.65615 1.67651 1.68387 1.69298 1.70097 1.72287 1.73169 1.74172 1.75769 1.78915 1.79916 1.81299 1.82242 1.83069 1.83717 1.84558 1.85542 1.86198 1.87740 1.88583 1.91414 1.91975 1.93051 1.93663 1.93938 1.95812 1.97488 1.98325 1.99025 2.00005 2.00403 2.00833 2.01966 2.02540 2.02884 2.03098 2.03925 2.05074 2.06005 2.06532 2.06559 2.07077 2.08002 2.08657 2.09046 2.09660 2.11012 2.11870 2.12794 2.13928 2.14239 2.16093 2.16320 2.17514 2.18903 2.19329 2.20425 2.21270 2.21960 2.22169 2.23044 2.23737 2.24249 2.27797 2.28539 2.29389 2.29603 2.30271 2.30624 2.32054 2.35907 2.38867 2.39021 2.39880 2.41476 2.42377 2.42845 2.43478 2.46560 2.49149 2.50160 2.50339 2.50955 2.51465 2.52719 2.53538 2.53579 2.54733 2.55510 2.56107 2.57632 2.57855 2.59620 2.61740 2.62438 2.63410 2.64435 2.69606 2.69953 2.70666 2.72249 2.73301 2.74780 2.76147 2.76778 2.77301 2.78551 2.79114 2.79551 2.80324 2.80800 2.80957 2.82103 2.83515 2.83954 2.84374 2.84779 2.85024 2.85634 2.86245 2.87590 2.88904 2.89239 2.90407 2.91689 2.92504 2.93455 2.97132 2.98295 2.99936 3.01921 3.03488 3.04200 3.04496 3.06204 3.06267 3.06658 3.30976 3.31215 3.31687 3.32802 3.33471 3.34151 3.35123 3.35847 3.36711 3.36886 3.37502 3.37750 3.38270 3.48368 3.49818 3.50174 3.51203 3.53121 3.53993 3.54792 3.55298 3.55736 3.56457 3.59768 3.60771 3.61570 3.61710 3.67949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C N H H Li O C C C H H C H H H H H H O C C C H H C H H H H H H O C C C H H C H H H H H H -1.046884 0.370232 -0.195693 0.163086 0.162932 -0.883819 -0.156581 0.137889 0.074745 -0.467108 0.159511 0.152703 -0.432186 0.170546 0.116157 0.197074 0.170468 0.164784 0.199528 -0.179778 0.176238 0.045096 -0.430136 0.160801 0.185067 -0.494909 0.166487 0.131189 0.188671 0.182680 0.170893 0.190221 -0.212833 0.140674 0.105136 -0.464641 0.164327 0.155608 -0.499580 0.153907 0.160164 0.193563 0.169953 0.204369 0.179444 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 8 9 10 13 20 21 22 23 26 33 34 35 36 39 C C N Li O C C C C O C C C C O C C C C -0.720866 0.370232 -0.195693 -0.883819 -0.156581 0.450104 0.361448 -0.099566 -0.067873 -0.179778 0.522107 0.342772 -0.058784 -0.133795 -0.212833 0.460610 0.419207 -0.101125 -0.115768 -0.00000 -3.88736785e+00 2.64434960e+00 1.96489193e+00 2.35820288e+02 -2.02521912e+01 2.60907395e+02 -9.15676585e+00 6.55527500e+00 2.33443900e+02 -5.6488 -0.0006 0.0003 0.0006 7.5862 10.2904 21.5685 25.9643 30.7161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3511 25.6449 30.4808 32.3166 33.2864 42.2404 43.6848 47.8537 51.3633 62.3935 67.4145 72.6906 94.8869 102.2750 105.0435 109.3860 127.7505 139.6569 155.0469 164.2884 212.1197 250.8393 265.3516 266.6446 267.6755 415.5003 428.1218 447.5625 511.4521 575.4477 576.7027 577.5299 577.7742 678.6471 684.5315 688.0607 853.5152 855.9092 857.5720 883.2588 883.3425 883.4739 905.2389 910.0751 917.9897 924.5497 925.6309 927.0695 942.3031 942.4144 943.4861 972.4852 973.8383 974.8729 1009.6654 1046.5799 1047.1463 1048.8306 1078.9237 1083.6085 1087.5354 1150.2776 1164.7314 1165.0441 1166.3608 1189.6680 1190.0709 1190.3419 1195.8958 1197.7035 1198.1565 1260.0121 1260.8371 1262.7627 1263.3262 1264.5331 1265.1608 1314.3451 1314.8054 1315.1357 1342.2693 1342.6184 1346.6544 1372.7817 1373.6629 1374.8726 1400.8330 1401.1893 1401.9405 1411.5157 1472.7345 1473.2812 1473.9356 1483.7471 1484.4169 1485.3322 1508.5059 1513.2853 1516.0009 1519.7319 1522.9731 1525.4186 2146.2853 3044.4907 3045.1953 3046.5417 3059.6299 3060.8831 3064.0423 3070.5147 3073.0723 3073.9042 3075.9063 3076.4365 3080.2821 3119.8467 3123.8176 3123.9982 3124.9387 3128.3050 3130.7579 3138.4721 3138.7246 3139.2056 3145.8488 3146.0356 3146.7189 3175.5520 3267.5505 3.9558 3.1709 3.5314 3.3867 4.0675 3.2641 2.9533 3.3839 2.8030 3.4631 3.6900 3.8585 2.2612 2.4398 3.1411 3.1861 1.8800 4.1884 3.5757 4.1968 4.8632 1.2952 1.6190 1.6218 1.6788 6.7345 4.8331 3.4332 6.6469 4.9616 1.8120 1.9748 1.7681 3.1167 3.0262 2.9311 1.6740 1.6553 1.6645 1.9607 1.9632 1.9544 3.3068 3.4644 2.8621 1.5391 1.5717 1.6951 2.5334 2.5021 2.4914 1.4971 1.4769 1.4982 1.6193 1.5609 1.5581 1.5789 6.4655 6.5611 6.6942 3.2991 1.7974 1.7953 1.7939 1.3552 1.3505 1.4208 1.4993 1.4387 1.4640 1.1813 1.1687 1.2141 1.1862 1.1981 1.2056 1.3967 1.3878 1.3986 1.3377 1.3373 1.3238 1.3310 1.3281 1.3220 1.3503 1.3618 1.3516 1.3185 1.0959 1.0957 1.0958 1.1142 1.1132 1.1123 1.0898 1.0877 1.0893 1.0977 1.0982 1.0987 12.1461 1.0657 1.0660 1.0668 1.0643 1.0614 1.0643 1.0669 1.0677 1.0675 1.0614 1.0614 1.0620 1.1048 1.0999 1.0998 1.1023 1.1016 1.0983 1.1022 1.1020 1.1023 1.1063 1.1063 1.1068 1.0527 1.1176 0.0011 0.0012 0.0019 0.0021 0.0027 0.0034 0.0033 0.0046 0.0044 0.0079 0.0099 0.0120 0.0120 0.0150 0.0204 0.0225 0.0181 0.0481 0.0506 0.0667 0.1289 0.0480 0.0672 0.0679 0.0709 0.6850 0.5219 0.4052 1.0244 0.9680 0.3551 0.3881 0.3478 0.8457 0.8355 0.8176 0.7185 0.7145 0.7212 0.9013 0.9026 0.8988 1.5966 1.6906 1.4211 0.7751 0.7934 0.8584 1.3254 1.3093 1.3067 0.8342 0.8253 0.8389 0.9726 1.0074 1.0066 1.0234 4.4344 4.5391 4.6648 2.5719 1.4366 1.4357 1.4378 1.1301 1.1269 1.1861 1.2633 1.2160 1.2383 1.1050 1.0947 1.1407 1.1154 1.1287 1.1370 1.4216 1.4136 1.4252 1.4200 1.4203 1.4144 1.4778 1.4765 1.4723 1.5612 1.5752 1.5652 1.5477 1.4005 1.4012 1.4026 1.4452 1.4452 1.4459 1.4612 1.4675 1.4750 1.4937 1.5008 1.5063 32.9657 5.8199 5.8243 5.8335 5.8700 5.8587 5.8872 5.9266 5.9408 5.9430 5.9166 5.9186 5.9367 6.3356 6.3239 6.3237 6.3421 6.3516 6.3424 6.3966 6.3963 6.4002 6.4505 6.4513 6.4571 6.2544 7.0306 3.1015 1.2162 1.0950 1.7474 3.1847 0.9831 1.2616 0.1569 2.9350 4.0028 7.5255 6.8926 6.7129 3.4614 2.5009 0.6087 10.4841 8.3959 5.9041 10.8113 11.4418 372.5583 0.3910 0.7332 4.6104 136.1756 70.1943 52.4752 205.9050 15.9964 1.5855 1.4812 1.2833 10.1551 28.9479 19.8114 14.6820 21.0168 12.8362 19.0202 10.3751 5.2874 80.0285 70.2019 41.6856 13.7547 6.1706 19.2592 10.1226 16.8664 4.8516 0.6389 0.8029 1.6961 0.5573 7.6166 13.2676 2.1227 156.6647 137.6647 223.7516 4.3377 0.4968 0.2474 0.6307 10.0915 13.8217 10.1697 14.3238 14.6323 11.8401 3.1686 0.3560 2.6236 2.0822 11.5124 8.7253 0.9486 1.2012 1.4798 1.7337 3.0891 1.7648 0.9242 1.0142 1.0013 1.2383 3.2478 2.8447 29.1151 6.2761 6.8950 7.0178 14.2698 11.6515 12.7437 0.6500 2.0768 1.0893 2.2632 1.7170 0.7146 1490.1685 12.1392 142.8436 178.2161 28.0621 60.2849 51.1458 36.6390 21.0565 20.9395 44.0466 39.3026 17.0554 53.9458 18.4151 53.5440 38.2891 22.5018 18.3808 22.4039 21.4423 14.1537 57.1640 74.9584 51.9018 0.3909 3.8039 0.25 0.21 -0.14 0.10 0.09 -0.05 -0.04 -0.00 0.03 0.29 0.17 -0.13 0.31 0.33 -0.21 -0.04 -0.03 0.04 -0.03 -0.01 0.03 -0.04 -0.02 0.02 -0.02 -0.00 0.02 -0.02 -0.04 0.03 -0.04 0.01 0.02 -0.06 -0.02 -0.00 -0.02 -0.04 0.03 -0.03 0.02 0.02 0.01 0.00 0.01 -0.03 -0.06 0.03 -0.00 -0.04 0.04 -0.05 -0.05 0.03 -0.00 -0.06 0.04 0.03 -0.04 0.02 0.01 0.02 -0.02 0.08 -0.07 -0.01 0.05 0.01 -0.08 -0.01 0.04 -0.01 -0.01 0.03 -0.00 0.10 -0.04 -0.06 0.09 -0.11 0.02 0.10 -0.08 -0.02 0.05 0.04 -0.11 0.06 0.02 -0.10 0.09 -0.05 -0.05 0.13 -0.06 -0.10 -0.06 0.01 0.05 -0.14 0.04 0.10 -0.04 -0.04 0.01 -0.10 -0.00 0.02 -0.12 0.08 0.21 -0.26 0.06 0.08 -0.07 -0.04 -0.05 -0.04 -0.04 0.01 -0.01 -0.07 0.03 -0.14 0.01 -0.02 -0.03 -0.03 0.05 -0.13 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