Gaussian 09 GINC-KIMIK6009 EGARCIA opt freq EM64L-G09RevD.01 12-Sep-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(calcfc,maxstep=9) freq=noraman b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 455.5645109999999 0 1 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,38,1,2,11,7,40;21,25,29,20;33/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.3,13.3;;/rA:40nC3C3C3C3HHC3C3C3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s7s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s11s12s16;s38;s8;/rC:1.9756,3.0333,-.1085;1.4345,1.7368,.0562;2.3037,.6607,.2547;4.2092,2.1715,.0962;1.923,-.3438,.4094;5.2844,2.3243,.116;-.0564,1.8431,-.0102;-.8767,.7449,-.0075;.8609,3.961,-.3236;.9574,5.0402,-.2029;-.3461,3.2858,-.1602;-2.1789,4.0917,1.308;-1.4977,4.719,1.8968;-3.1727,4.5526,1.328;-2.246,3.1113,1.7868;-1.6351,5.3732,-.8111;-2.6458,5.7869,-.8502;-1.0139,6.0762,-.2435;-1.2513,5.3229,-1.836;.0969,-3.5635,-.0396;-1.0193,-4.5912,.9935;-.7181,-5.643,.9517;-.9794,-4.2422,2.0292;-2.0455,-4.4913,.6285;1.7868,-3.9308,.5767;1.9831,-5.007,.536;2.5199,-3.4028,-.04;1.8809,-3.5816,1.6088;.0303,-4.3256,-1.7084;-.9787,-4.2199,-2.1165;.7334,-3.813,-2.3709;.2917,-5.3874,-1.6517;-.4091,-1.2742,-.0154;3.6832,.8847,.2707;4.3552,.0459,.4295;3.3534,3.2587,-.0958;3.7474,4.2628,-.2282;-1.6787,3.9838,-.1515;-2.3966,3.3787,-.7087;-2.6437,.9727,-.0434;/R:/0/N:12,16,21,25,29,4,34,36,3,9,38,1,2,11,7,8,33,40,20/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-142592.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=(calcfc,maxstep=9) freq=noraman b3lyp genecp scrf=(solvent=dich 1/8=9,10=4,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/8=9,10=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=9,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 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 12 12 12 12 1 1 12 12 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 1 35 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 34.9688527 0 0 0 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 1 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 11 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 38 2 9 36 3 7 5 34 6 34 36 8 11 33 40 10 11 38 13 14 15 38 17 18 19 38 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 39 1.4146 1.466 1.3961 1.3974 1.4962 1.0853 1.3976 1.0862 1.4011 1.3969 1.3707 1.4791 2.0725 1.782 1.0902 1.3927 1.5044 1.0974 1.0957 1.0931 1.5466 1.0928 1.0964 1.0956 1.5386 1.8356 1.8359 1.8358 2.3447 1.0949 1.0936 1.0937 1.0947 1.0939 1.0937 1.0936 1.0936 1.0949 1.0864 1.0868 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 10 7 7 9 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 11 11 11 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 38 38 38 38 38 38 9 36 36 3 7 7 5 34 34 34 36 36 8 11 11 33 40 40 10 11 11 9 38 38 14 15 38 15 38 38 18 19 38 19 38 38 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 12 16 39 16 39 39 107.8343 121.6266 130.5025 118.9715 108.1102 132.9126 120.9763 119.4852 119.5337 119.9032 119.9671 120.1288 122.6331 105.6042 131.6416 130.2042 119.4006 110.3757 122.8837 109.5686 122.9309 108.3652 128.7147 122.9201 108.2226 108.4006 110.2112 108.2797 109.8737 111.7593 107.4414 107.9328 109.3288 108.372 111.9106 111.6878 104.9984 104.9029 114.1777 104.8024 112.9868 114.0103 110.425 109.3987 109.3625 109.4299 109.459 108.7391 110.4449 109.3304 109.396 109.4749 109.4886 108.6781 109.4198 109.4363 110.293 108.7754 109.4718 109.4203 121.0817 119.2379 119.6785 118.7009 120.3854 120.9129 108.9226 113.0409 108.8071 110.5308 107.9112 107.4828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 8 8 33 33 20 20 5 5 -1 -2 180.6296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2749 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 9 9 36 36 2 2 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 11 11 2 2 8 8 7 7 7 40 40 40 1 1 10 10 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 11 11 11 11 20 20 20 20 20 20 11 11 11 11 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 3 7 3 7 10 11 10 11 4 37 4 37 5 34 5 34 8 11 8 11 4 35 4 35 3 35 3 35 1 37 1 37 33 40 33 40 9 38 9 38 21 25 29 21 25 29 7 38 7 38 12 16 39 12 16 39 11 16 39 11 16 39 11 16 39 11 12 39 11 12 39 11 12 39 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 178.9125 -1.8473 0.8951 -179.8647 162.3982 5.9286 -19.8221 -176.2917 -0.541 179.762 -178.0586 2.2445 178.4619 -0.7325 -0.5521 -179.7465 173.8789 -2.546 -7.0287 176.5465 0.248 179.7437 -178.9582 0.5374 179.7566 0.2631 0.1096 -179.3839 -179.612 0.0833 0.0348 179.7301 -3.4731 178.2976 171.9173 -6.312 6.206 -173.8637 -169.7646 10.1658 142.2087 22.1383 -97.4652 -39.6776 -159.748 80.6485 -7.5393 172.5254 -163.9956 16.0692 76.9073 -159.8153 -40.4928 -103.1715 20.106 139.4284 63.6793 -61.0845 -178.3538 -177.1503 58.0859 -59.1835 -56.926 178.3102 61.0409 175.1018 -62.5146 55.0185 -65.9876 56.396 173.9291 55.7187 178.1023 -64.3647 -54.7108 65.7844 -175.2189 55.4713 175.9665 -65.0368 -179.0055 -58.5103 60.4864 55.6459 176.1656 -64.9327 -54.6086 65.9111 -175.1872 -179.3078 -58.7882 60.1136 65.1852 -175.717 -55.2925 175.5087 -65.3935 55.031 -60.4426 58.6552 179.0797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 226 240 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 8 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00172 0.00202 0.00226 0.00253 0.00295 0.00378 0.00520 0.01067 0.01293 0.01332 0.01569 0.01697 0.01755 0.01975 0.02068 0.02077 0.02257 0.02399 0.02703 0.02831 0.02909 0.03233 0.03351 0.03766 0.04048 0.04084 0.04150 0.04235 0.04260 0.04338 0.04501 0.04680 0.04682 0.04754 0.04884 0.04950 0.05798 0.07122 0.07635 0.08673 0.09638 0.09864 0.10275 0.11083 0.11242 0.11426 0.11447 0.11476 0.11604 0.11702 0.12347 0.12425 0.12492 0.12746 0.12880 0.13063 0.13385 0.13912 0.14247 0.14663 0.15095 0.15251 0.15322 0.15540 0.16460 0.17745 0.18776 0.18976 0.19314 0.19563 0.19846 0.19897 0.20983 0.21679 0.21761 0.22088 0.22296 0.25035 0.28148 0.29014 0.29674 0.31085 0.32523 0.33453 0.33492 0.33655 0.33938 0.34062 0.34222 0.34258 0.34271 0.34506 0.34538 0.34580 0.34693 0.34938 0.34975 0.35044 0.35068 0.35079 0.35680 0.35950 0.36106 0.36242 0.36309 0.39865 0.41681 0.44718 0.46667 0.47660 0.50530 0.57224 0.92129 -9.92808816e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.67892 2.74343 2.63738 2.63559 2.83451 2.05265 2.64928 2.05406 2.64453 2.64311 2.57278 2.83174 3.91624 3.43554 2.04745 2.57359 2.86158 2.07304 2.07268 2.06660 2.91870 2.07105 2.07238 2.07044 2.90537 3.47166 3.47163 3.47197 4.42742 2.06935 2.06692 2.06683 2.06906 2.06715 2.06693 2.06690 2.06690 2.06929 2.05421 2.05482 2.06628 1.88575 2.11896 2.27845 2.07661 1.87613 2.33043 2.11105 2.08892 2.08321 2.09290 2.09381 2.09647 2.12405 1.83522 2.32293 2.30006 2.07558 1.90747 2.15480 1.93812 2.19019 1.88906 2.23147 2.16076 1.88927 1.88740 1.91813 1.88841 1.93117 1.94787 1.87410 1.88994 1.91634 1.88587 1.94924 1.94592 1.82261 1.82234 2.00319 1.82391 1.97929 1.99282 1.92781 1.90934 1.90931 1.91054 1.91007 1.89646 1.93048 1.90893 1.90760 1.91097 1.90995 1.89556 1.90834 1.90934 1.92910 1.89607 1.91035 1.91031 2.10976 2.08196 2.09146 2.07564 2.10074 2.10680 1.92254 1.96924 1.89758 1.91774 1.88332 1.87069 3.15450 3.14502 -3.12948 0.01759 0.00521 -3.13090 3.13027 0.00087 -0.00357 -3.13297 -0.00476 3.13984 3.12820 -0.01038 3.13531 -0.00162 -0.01350 3.13276 3.07180 -0.02800 -0.06318 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0.00002 0.00002 0.00001 0.00000 0.00007 0.00003 0.00009 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00001 0.00011 0.00006 -0.00004 -0.00002 -0.00009 -0.00007 -0.00014 -0.00013 -0.00013 -0.00007 -0.00007 -0.00007 0.00003 0.00001 0.00000 -0.00002 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 2.67892 2.74343 2.63738 2.63559 2.83450 2.05265 2.64928 2.05406 2.64453 2.64311 2.57278 2.83174 3.91624 3.43555 2.04745 2.57359 2.86158 2.07304 2.07268 2.06660 2.91870 2.07105 2.07238 2.07044 2.90537 3.47166 3.47163 3.47197 4.42742 2.06935 2.06692 2.06683 2.06906 2.06715 2.06693 2.06690 2.06690 2.06929 2.05421 2.05482 2.06628 1.88575 2.11896 2.27846 2.07661 1.87613 2.33042 2.11105 2.08891 2.08322 2.09290 2.09381 2.09647 2.12405 1.83522 2.32293 2.30006 2.07557 1.90748 2.15479 1.93813 2.19020 1.88906 2.23147 2.16076 1.88927 1.88740 1.91813 1.88841 1.93117 1.94787 1.87410 1.88993 1.91634 1.88587 1.94924 1.94592 1.82261 1.82235 2.00318 1.82390 1.97930 1.99283 1.92781 1.90933 1.90931 1.91054 1.91007 1.89646 1.93047 1.90893 1.90760 1.91097 1.90995 1.89556 1.90835 1.90934 1.92909 1.89607 1.91035 1.91031 2.10976 2.08196 2.09146 2.07564 2.10075 2.10680 1.92254 1.96924 1.89758 1.91774 1.88331 1.87068 3.15451 3.14500 -3.12951 0.01758 0.00519 -3.13091 3.13029 0.00086 -0.00356 -3.13299 -0.00475 3.13984 3.12822 -0.01037 3.13533 -0.00160 -0.01349 3.13276 3.07187 -0.02797 -0.06309 3.12025 -0.00231 3.13728 -3.13932 0.00027 -3.14079 0.00281 0.00277 -3.13681 -3.13887 -0.00029 0.00076 3.13934 0.03650 -3.09036 3.12290 -0.00396 0.02873 -3.04793 -3.06421 0.14231 2.43556 0.34037 -1.74921 -0.72201 -2.81720 1.37641 -0.01901 3.06089 3.13504 -0.06825 1.28481 -2.84822 -0.77550 -1.78255 0.36761 2.44032 1.12940 -1.05055 -3.08470 -3.06828 1.03495 -0.99920 -0.96441 3.13882 1.10468 3.05361 -1.07675 0.96530 -1.15270 1.00012 3.04217 0.95907 3.11189 -1.12924 -0.95282 1.15131 -3.05636 0.95755 3.06168 -1.14599 -3.13070 -1.02657 1.04894 0.96004 3.06612 -1.14392 -0.94919 1.15688 -3.05315 -3.13013 -1.02406 1.04909 1.15237 -3.05635 -0.95170 3.06180 -1.14692 0.95773 -1.04906 1.02541 3.13006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000566 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.519109e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 11 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 38 2 9 36 3 7 5 34 6 34 36 8 11 33 40 10 11 38 13 14 15 38 17 18 19 38 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 39 1.4176 1.4518 1.3956 1.3947 1.5 1.0862 1.4019 1.087 1.3994 1.3987 1.3615 1.4985 2.0724 1.818 1.0835 1.3619 1.5143 1.097 1.0968 1.0936 1.5445 1.096 1.0967 1.0956 1.5375 1.8371 1.8371 1.8373 2.3429 1.0951 1.0938 1.0937 1.0949 1.0939 1.0938 1.0938 1.0938 1.095 1.087 1.0874 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 10 7 7 9 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 11 11 11 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 38 38 38 38 38 38 9 36 36 3 7 7 5 34 34 34 36 36 8 11 11 33 40 40 10 11 11 9 38 38 14 15 38 15 38 38 18 19 38 19 38 38 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 12 16 39 16 39 39 108.0454 121.4073 130.5458 118.981 107.4944 133.5236 120.9541 119.686 119.3593 119.9146 119.9663 120.119 121.6993 105.1504 133.0941 131.7836 118.9219 109.2901 123.4609 111.0464 125.4887 108.235 127.8536 123.8024 108.247 108.1398 109.9005 108.1979 110.648 111.6049 107.3779 108.2854 109.7983 108.0521 111.6833 111.4931 104.4279 104.4126 114.7741 104.5025 113.4051 114.1799 110.4553 109.3971 109.3956 109.466 109.439 108.6594 110.6082 109.3734 109.2975 109.4905 109.432 108.6073 109.34 109.3971 110.5291 108.637 109.455 109.4527 120.8805 119.2874 119.832 118.9253 120.3638 120.7106 110.1537 112.8294 108.7232 109.8782 107.9061 107.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 8 33 20 5 -1 180.7396 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 36 36 2 2 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 11 11 2 2 8 8 7 7 7 40 40 40 1 1 10 10 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 11 11 11 11 20 20 20 20 20 20 11 11 11 11 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 3 7 3 7 10 11 10 11 4 37 4 37 5 34 5 34 8 11 8 11 4 35 4 35 3 35 3 35 1 37 1 37 33 40 33 40 9 38 9 38 21 25 29 21 25 29 7 38 7 38 12 16 39 12 16 39 11 16 39 11 16 39 11 16 39 11 12 39 11 12 39 11 12 39 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 -179.3062 1.0079 0.2985 -179.3874 179.3514 0.05 -0.2047 -179.5061 -0.2726 179.8997 179.2328 -0.5949 179.6399 -0.0928 -0.7732 179.4941 176.0013 -1.6043 -3.6198 178.7746 -0.1321 179.7531 -179.869 0.0161 -179.9541 0.1613 0.1589 -179.7256 -179.8438 -0.0167 0.043 179.8702 2.0883 -177.0646 178.9225 -0.2304 1.6482 -174.6324 -175.5616 8.1577 139.5549 19.5091 -100.2147 -41.364 -161.4098 78.8664 -1.091 175.3751 179.6247 -3.9091 73.6116 -163.194 -44.4358 -102.1363 21.0581 139.8162 64.7106 -60.1915 -176.7395 -175.7993 59.2986 -57.2494 -55.2558 179.8421 63.2941 174.9586 -61.694 55.3073 -66.0457 57.3016 174.303 54.9497 178.297 -64.7016 -54.5923 65.9657 -175.1158 54.8646 175.4225 -65.6589 -179.3757 -58.8178 60.1007 55.0026 175.672 -65.5453 -54.3885 66.2808 -174.9364 -179.3467 -58.6774 60.1054 66.0229 -175.119 -54.5311 175.4252 -65.7167 54.8712 -60.1097 58.7484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 7 8 9 11 12 16 21 25 29 34 36 38 5 6 10 13 14 15 17 18 19 22 23 24 26 27 28 30 31 32 35 37 39 20 40 6-31G* 33 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 15 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 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 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 40 40 40 1.00e+00 60 F Grimme-D3 -0.0445276121 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.5645109999999 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5.363521 9.362773 6.509292 5.395503 8.671697 9.715161 7.865123 9.011430 9.743789 9.606582 8.261203 9.875623 10.400489 10.594290 9.821703 2.429594 3.130021 3.384347 4.145142 2.959273 3.867952 4.049302 4.149096 4.736899 1.093755 0.000000 7.405143 6.128498 5.380260 7.389413 4.463612 8.079702 6.225384 5.388761 8.176679 9.209843 7.623590 9.179955 9.781333 9.926087 8.510134 9.821973 10.501398 10.438101 9.665905 2.430373 3.866809 4.046801 4.737863 4.144173 3.130046 3.379003 2.965641 4.146603 1.093755 1.776852 0.000000 8.798318 7.446643 6.652149 8.751794 5.623606 9.424072 7.456025 6.460342 9.555156 10.619731 8.905601 10.165041 10.776276 10.857304 9.364305 11.121556 11.741021 11.734534 11.081189 2.446579 3.045435 2.782960 4.047307 3.376821 3.050497 2.787142 3.391341 4.048813 1.095022 1.786950 1.786925 0.000000 4.942602 3.541106 3.354879 5.786418 2.544601 6.763228 3.147751 2.072387 5.410835 6.487006 4.598928 5.727573 6.292984 6.505714 4.951880 6.871770 7.523248 7.400281 7.024815 2.342892 3.531491 4.493665 3.666481 3.677969 3.504790 4.474637 3.630687 3.642561 3.520098 3.662668 3.651225 4.485705 0.000000 2.775956 2.418117 1.401937 1.399426 2.153719 2.158024 3.880977 4.562773 4.208840 4.986446 4.717696 6.822994 6.737270 7.905204 6.564376 7.052185 8.100015 7.031540 6.947915 5.769632 7.335750 7.984259 7.262358 7.930308 5.280732 6.235855 4.529750 5.134573 6.667441 7.300111 6.121511 7.404984 4.657312 0.000000 3.862991 3.398833 2.153627 2.157210 2.466264 2.482262 4.795420 5.289849 5.293907 6.069182 5.750396 7.800729 7.726380 8.881866 7.461988 8.123184 9.162803 8.114762 8.012287 5.648645 7.222953 7.741543 7.179551 7.928763 4.845869 5.693866 4.000363 4.727121 6.479342 7.240849 5.908475 7.087034 4.982897 1.087043 0.000000 1.395642 2.453476 2.820832 1.398676 3.906814 2.157900 3.689393 4.904836 2.586432 2.960540 3.680719 5.818465 5.531882 6.856438 5.947732 5.448462 6.542427 5.198477 5.281623 7.608290 9.092299 9.892531 8.954114 9.507233 7.467456 8.488737 6.810220 7.268034 8.509040 8.935106 7.965302 9.385048 5.911963 2.424679 3.408080 0.000000 2.159722 3.437812 3.908168 2.166118 4.994173 2.496930 4.509364 5.799188 2.893742 2.857723 4.182838 6.175835 5.770081 7.155538 6.467437 5.497534 6.577209 5.088590 5.277648 8.691572 10.166060 10.975472 10.010091 10.563883 8.543985 9.557978 7.871197 8.327875 9.568953 9.974215 8.999963 10.451297 6.950031 3.414387 4.311737 1.087362 0.000000 3.774547 3.863126 5.223100 6.171356 5.688082 7.166305 2.706187 3.367484 2.538188 2.859079 1.514284 1.544512 2.177705 2.187064 2.196662 1.537457 2.169407 2.193708 2.190557 7.779966 8.671199 9.737213 8.508358 8.516081 8.702046 9.764127 8.559772 8.544458 8.708363 8.549233 8.573933 9.769223 5.438301 6.226115 7.250385 5.078959 5.420975 0.000000 4.411615 4.253546 5.534291 6.754159 5.846215 7.782433 2.911660 3.188373 3.320163 3.742871 2.133457 2.149322 3.061133 2.474255 2.525719 2.133685 2.430794 3.062926 2.517249 7.492083 8.335834 9.399925 8.274339 8.063247 8.607835 9.632455 8.510115 8.557284 8.267693 7.986122 8.166302 9.341731 5.188122 6.655411 7.630848 5.760136 6.190215 1.093430 0.000000 5.070455 4.170235 4.992408 6.979163 4.805921 8.065502 2.748227 1.818009 4.623347 5.465323 3.302066 3.415573 4.358843 3.840227 2.807367 4.625335 4.933455 5.389715 4.974905 5.291355 5.891181 6.961121 5.875849 5.530337 6.653131 7.591797 6.789812 6.656104 6.143721 5.798890 6.287941 7.166375 3.176354 6.364466 7.107233 6.430069 7.200213 3.196630 2.570573 0.000000 0.3732525 0.1491631 0.1119350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 40 MxSgA2= 40. 1 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926106 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1664520300. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 2.00D-01 2.01D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 5.64D-02 4.66D-02. 117 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 4.18D-04 3.83D-03. 117 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.43D-06 1.50D-04. 117 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 2.07D-09 4.63D-06. 86 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 2.46D-12 1.55D-07. 11 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.71D-15 5.07D-09. 1 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 6.21D-17 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 683 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 495.412 37.786 437.523 -0.333 -18.747 233.524 6.42116606e-01 -4.14554005e+00 5.70473565e-02 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 6 6 6 6 1 1 6 6 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 6 1 17 -0.007399102 0.006743397 -0.009773593 0.001279906 -0.005233338 -0.000273396 -0.002685707 0.002224155 0.000028413 -0.000046033 -0.000881719 0.000720969 -0.000115959 -0.000521962 0.000072661 0.000583797 -0.000083200 0.000014258 -0.004515751 -0.008308086 -0.001259951 0.012954780 0.001600808 0.001877343 -0.014903341 -0.012188851 0.031208582 0.001095502 -0.002864765 -0.011973869 0.025173556 0.016933515 -0.014103992 -0.002340004 0.002536144 -0.002088279 -0.000031129 -0.000423340 -0.000461822 -0.001054270 0.000254120 0.001315373 0.000386760 -0.000450172 -0.000158627 -0.000679672 -0.001198916 0.000959224 -0.001975761 0.001421722 0.000205296 -0.000017240 -0.000152277 -0.000306180 0.000865551 -0.000484168 0.000615252 -0.000963510 0.003346981 -0.000391394 0.000574276 -0.001117448 -0.000205315 -0.000167180 -0.000232544 0.000103856 0.000002400 0.000125642 -0.000027490 0.000037526 0.000075023 0.000011227 -0.000073363 -0.000988970 -0.000150410 0.000407501 -0.000274730 0.000257912 -0.000117769 0.000056526 0.000003717 -0.000069863 0.000018263 -0.000002951 0.000364126 -0.001219518 0.000535826 0.000032947 0.000103406 0.000004151 -0.000060743 0.000117888 0.000067763 -0.000046122 -0.000293939 -0.000435569 0.000006480 -0.000313569 0.000604908 0.003306073 0.000256661 0.000277325 0.000432944 -0.000367794 -0.000014705 -0.000940231 -0.000376541 0.000639839 0.000225850 0.000200959 -0.000350871 -0.000136165 0.001145294 0.003689517 -0.000882311 0.000772088 -0.000527056 -0.008508751 0.000043256 -0.000707939 0.031208582 0.005221321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1559.76241689619 -1559.76241789939 -0.000001003201 -1559.76241791215 -0.000000012761 -1559.76241791255 -0.000000000406 -1559.76241791290 -0.000000000351 -1559.76241791296 -0.000000000060 -1559.76241791 6 1.463815012735e+03 -7.283287123801e+03 2.434607708043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1664900413. IVT= 414607 IEndB= 414607 NGot= 5502926848 MDV= 3861354256 LenX= 3861354256 LenY= 3861224934 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT14497.800S 2022-09-12T12:14:43.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 11 12 16 20 21 25 29 33 34 36 38 40 C C C C C C C C C C P C C C Au C C C Cl 0.085521 0.064422 -0.020771 -0.019720 0.099091 -0.396793 -0.134895 0.101307 -0.005643 -0.019049 0.652056 -0.024956 -0.027727 -0.023802 -0.165858 -0.037328 -0.078868 0.011991 -0.058979 0.00000 -10.19182 -10.19180 -10.18290 -10.18167 -10.17991 -10.17696 -10.17694 -10.17666 -10.17576 -10.17536 -10.16928 -10.16046 -10.15913 -9.44595 -7.20836 -7.20029 -7.19932 -6.59565 -4.75725 -4.75723 -4.75469 -4.16043 -2.34846 -2.32740 -2.32724 -0.87439 -0.83895 -0.81389 -0.78836 -0.77883 -0.74984 -0.71072 -0.71047 -0.70666 -0.69703 -0.67461 -0.61271 -0.61015 -0.57113 -0.56743 -0.54292 -0.51687 -0.47965 -0.46659 -0.45886 -0.45067 -0.44557 -0.44540 -0.43584 -0.42462 -0.41991 -0.41957 -0.41866 -0.40900 -0.40514 -0.39802 -0.39373 -0.38653 -0.37783 -0.37362 -0.36317 -0.36113 -0.35246 -0.34557 -0.33737 -0.33436 -0.32876 -0.32236 -0.31349 -0.31018 -0.30729 -0.30256 -0.29980 -0.29746 -0.27135 -0.26435 -0.23932 -0.21642 -0.20138 -0.05771 -0.01248 -0.01076 -0.00179 0.00723 0.02987 0.03603 0.04779 0.06140 0.06442 0.06452 0.09986 0.10295 0.10489 0.10513 0.11194 0.11674 0.12889 0.13166 0.13641 0.14129 0.14571 0.15273 0.15544 0.16028 0.16561 0.16900 0.17176 0.17877 0.18295 0.18438 0.19160 0.19330 0.19925 0.20363 0.20477 0.20992 0.21261 0.21811 0.22270 0.24398 0.24975 0.26067 0.26180 0.26497 0.28216 0.29442 0.30420 0.31801 0.32389 0.34800 0.37527 0.37970 0.39205 0.40267 0.40510 0.41316 0.43148 0.45236 0.45903 0.47265 0.49196 0.49818 0.51953 0.52782 0.53531 0.54193 0.54408 0.55251 0.57023 0.57818 0.58598 0.59575 0.59973 0.60442 0.61907 0.61945 0.62396 0.62631 0.63014 0.63127 0.63555 0.63969 0.65419 0.65735 0.66932 0.67610 0.68254 0.68578 0.69643 0.70093 0.70739 0.70887 0.71702 0.72228 0.74247 0.75469 0.76561 0.77204 0.78060 0.78695 0.79542 0.79992 0.81671 0.81811 0.82941 0.83112 0.83640 0.84475 0.85414 0.85999 0.86715 0.87083 0.87746 0.88216 0.88812 0.89525 0.90068 0.90398 0.91048 0.91814 0.92310 0.92610 0.92866 0.93709 0.94120 0.94958 0.95414 0.95923 0.96911 0.98197 0.99349 1.00029 1.00940 1.01714 1.02643 1.03031 1.03608 1.04032 1.05128 1.06062 1.07327 1.08410 1.10065 1.11950 1.15029 1.16138 1.17610 1.19511 1.21782 1.22950 1.23779 1.25167 1.26426 1.29739 1.32915 1.34012 1.34307 1.35807 1.36578 1.37695 1.39228 1.39686 1.41827 1.43959 1.45722 1.47150 1.48026 1.49161 1.50741 1.51003 1.52472 1.57177 1.59097 1.63265 1.64826 1.68610 1.69156 1.72829 1.74798 1.75985 1.77453 1.77832 1.79966 1.80688 1.81061 1.81704 1.82405 1.84355 1.85741 1.87064 1.88435 1.91168 1.93030 1.93853 1.96194 1.97579 2.01920 2.02463 2.03785 2.07637 2.08700 2.09145 2.09622 2.11088 2.13735 2.14172 2.17228 2.20192 2.20700 2.21686 2.21766 2.22898 2.24281 2.24341 2.25155 2.25258 2.26707 2.26833 2.26881 2.27169 2.27739 2.30548 2.31375 2.33413 2.36154 2.37873 2.41377 2.43902 2.46185 2.48227 2.52193 2.56728 2.59405 2.63964 2.65607 2.67850 2.70199 2.71687 2.73192 2.77730 2.80324 2.84710 2.88947 2.92368 2.96239 3.07361 3.15877 3.25638 3.45411 43.64094 43.71879 43.93437 87.91946 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 C C C C H H C C C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H Cl 0.090090 0.062903 -0.207752 -0.152672 0.185564 0.132639 0.094191 -0.399589 -0.255268 0.135364 0.110527 -0.446756 0.139715 0.139892 0.162503 -0.455888 0.143508 0.144397 0.146276 0.651431 -0.654770 0.198774 0.214849 0.215054 -0.658129 0.199543 0.214800 0.215307 -0.653115 0.214836 0.214726 0.198829 -0.157686 -0.165585 0.132066 -0.211257 0.133011 -0.136808 0.150527 -0.086045 0.00000 7.91662940e-01 -4.07607133e+00 1.66236720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0122 -10.3603 0.4225 10.5624 -146.4976 -102.0930 -147.6682 -2.8750 -0.1329 -0.4736 -14.4114 29.9933 -15.5819 -2.8750 -0.1329 -0.4736 -36.7684 -343.3510 13.9461 -11.8340 -73.0598 6.1108 -30.0244 -87.0718 3.5498 -0.1005 -3265.4017 -7512.1082 -508.2169 52.9085 10.8327 58.8286 20.2310 3.7313 20.5112 -1876.0948 -694.4570 -1484.2706 2.1047 0.9446 -8.5934 0 -1559.7624179 8.964E-9 2.002E-6 -10.7145064,22.2992773,-11.584771,-2.137525,-0.0988242,-0.3520923 C01 [X(C16H21Au1Cl1P1)] 0.7916629 -4.0760713 0.1662367 0.000000535 0.000000387 -0.000000810 -0.000000595 0.000001004 -0.000000430 -0.000000538 0.000000090 -0.000001733 -0.000000618 0.000001595 -0.000002473 0.000000122 0.000000597 -0.000001889 -0.000000664 0.000001881 -0.000003264 0.000000463 0.000000655 0.000000526 0.000000961 -0.000002607 0.000001502 -0.000002256 0.000000990 0.000003114 -0.000001065 0.000001206 0.000001028 -0.000002929 -0.000000540 0.000001064 -0.000000426 -0.000001366 0.000003840 0.000000099 -0.000001596 0.000003498 -0.000000409 -0.000001973 0.000004838 0.000000398 -0.000002154 0.000003213 -0.000002311 -0.000000349 0.000003969 -0.000002810 -0.000000715 0.000004811 -0.000002012 -0.000000657 0.000003548 -0.000003439 0.000000304 0.000003329 0.000000248 0.000000355 -0.000001696 0.000002566 -0.000001388 -0.000001365 0.000002987 -0.000000861 -0.000001904 0.000003878 -0.000001278 -0.000001198 0.000002643 -0.000001177 -0.000000281 0.000002858 0.000000520 -0.000003304 0.000002769 0.000000079 -0.000004146 0.000001535 0.000000884 -0.000003755 0.000002731 -0.000000551 -0.000003417 0.000000664 0.000000468 -0.000002003 0.000000183 0.000000515 -0.000001515 -0.000000162 0.000001237 -0.000002406 0.000000829 0.000000798 -0.000002397 0.000001885 0.000000218 -0.000000252 0.000000122 0.000000997 -0.000002551 0.000000298 0.000001474 -0.000003591 -0.000001177 0.000000937 -0.000000939 -0.000001557 0.000001408 -0.000001108 -0.000001660 -0.000001277 0.000003804 -0.000002047 -0.000000322 0.000003950 -0.000002097 0.000000212 0.000002391 455.5645109999999 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,38,1,2,11,7,40;21,25,29,20;33/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.3,13.3;;/rA:40nC3C3C3C3HHC3C3C3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s7s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s11s12s16;s38;s8;/rC:1.985,3.0613,-.1059;1.4604,1.746,-.0376;2.3431,.671,.0649;4.2322,2.2095,.0236;1.9759,-.3495,.1253;5.3063,2.3748,.0486;-.0342,1.8525,-.1056;-.8291,.7479,-.1436;.8694,3.9865,-.19;.9881,5.0621,-.2432;-.3193,3.3219,-.1768;-2.2585,3.9673,1.2768;-1.6279,4.5507,1.959;-3.2678,4.3965,1.2906;-2.3172,2.9442,1.6585;-1.6076,5.4623,-.6481;-2.6191,5.8819,-.6931;-1.0193,6.0973,.0252;-1.1645,5.5257,-1.6481;.0858,-3.569,.0023;-1.0755,-4.562,1.0223;-.784,-5.6175,1.0158;-1.0673,-4.1879,2.05;-2.0881,-4.4616,.6214;1.7442,-3.9513,.6938;1.9213,-5.0318,.6958;2.5115,-3.4568,.091;1.8055,-3.5707,1.7174;.071,-4.3926,-1.64;-.9192,-4.283,-2.0914;.8075,-3.915,-2.2925;.3097,-5.4565,-1.5382;-.3862,-1.2753,-.0703;3.7246,.9075,.0964;4.4065,.0651,.1805;3.3601,3.2982,-.0789;3.744,4.314,-.134;-1.6684,4.0091,-.1499;-2.3507,3.4689,-.8119;-2.6269,.9636,-.3069;/R:/0/N:12,16,21,25,29,4,34,36,3,9,38,1,2,11,7,8,33,40,20/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 Gaussian 09 GINC-KIMIK6009 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 455.5645109999999 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,38,1,2,11,7,40;21,25,29,20;33/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.3,13.3;;/rA:40nC3C3C3C3HHC3C3C3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s7s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s11s12s16;s38;s8;/rC:1.985,3.0613,-.1059;1.4604,1.746,-.0376;2.3431,.671,.0649;4.2322,2.2095,.0236;1.9759,-.3495,.1253;5.3063,2.3748,.0486;-.0342,1.8525,-.1056;-.8291,.7479,-.1436;.8694,3.9865,-.19;.9881,5.0621,-.2432;-.3193,3.3219,-.1768;-2.2585,3.9673,1.2768;-1.6279,4.5507,1.959;-3.2678,4.3965,1.2906;-2.3172,2.9442,1.6585;-1.6076,5.4623,-.6481;-2.6191,5.8819,-.6931;-1.0193,6.0973,.0252;-1.1645,5.5257,-1.6481;.0858,-3.569,.0023;-1.0755,-4.562,1.0223;-.784,-5.6175,1.0158;-1.0673,-4.1879,2.05;-2.0881,-4.4616,.6214;1.7442,-3.9513,.6938;1.9213,-5.0318,.6958;2.5115,-3.4568,.091;1.8055,-3.5707,1.7174;.071,-4.3926,-1.64;-.9192,-4.283,-2.0914;.8075,-3.915,-2.2925;.3097,-5.4565,-1.5382;-.3862,-1.2753,-.0703;3.7246,.9075,.0964;4.4065,.0651,.1805;3.3601,3.2982,-.0789;3.744,4.314,-.134;-1.6684,4.0091,-.1499;-2.3507,3.4689,-.8119;-2.6269,.9636,-.3069;/R:/0/N:12,16,21,25,29,4,34,36,3,9,38,1,2,11,7,8,33,40,20/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 1 1 12 12 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 1 35 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 34.9688527 0 0 0 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-142593.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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 11 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 38 2 9 36 3 7 5 34 6 34 36 8 11 33 40 10 11 38 13 14 15 38 17 18 19 38 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 39 1.4176 1.4518 1.3956 1.3947 1.5 1.0862 1.4019 1.087 1.3994 1.3987 1.3615 1.4985 2.0724 1.818 1.0835 1.3619 1.5143 1.097 1.0968 1.0936 1.5445 1.096 1.0967 1.0956 1.5375 1.8371 1.8371 1.8373 2.3429 1.0951 1.0938 1.0937 1.0949 1.0939 1.0938 1.0938 1.0938 1.095 1.087 1.0874 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 10 7 7 9 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 11 11 11 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 38 38 38 38 38 38 9 36 36 3 7 7 5 34 34 34 36 36 8 11 11 33 40 40 10 11 11 9 38 38 14 15 38 15 38 38 18 19 38 19 38 38 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 12 16 39 16 39 39 108.0454 121.4073 130.5458 118.981 107.4944 133.5236 120.9541 119.686 119.3593 119.9146 119.9663 120.119 121.6993 105.1504 133.0941 131.7836 118.9219 109.2901 123.4609 111.0464 125.4887 108.235 127.8536 123.8024 108.247 108.1398 109.9005 108.1979 110.648 111.6049 107.3779 108.2854 109.7983 108.0521 111.6833 111.4931 104.4279 104.4126 114.7741 104.5025 113.4051 114.1799 110.4553 109.3971 109.3956 109.466 109.439 108.6594 110.6082 109.3734 109.2975 109.4905 109.432 108.6073 109.34 109.3971 110.5291 108.637 109.455 109.4527 120.8805 119.2874 119.832 118.9253 120.3638 120.7106 110.1537 112.8294 108.7232 109.8782 107.9061 107.1825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 8 8 33 33 20 20 5 5 -1 -2 180.7396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1964 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 9 9 36 36 2 2 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 11 11 2 2 8 8 7 7 7 40 40 40 1 1 10 10 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 11 11 11 11 20 20 20 20 20 20 11 11 11 11 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 3 7 3 7 10 11 10 11 4 37 4 37 5 34 5 34 8 11 8 11 4 35 4 35 3 35 3 35 1 37 1 37 33 40 33 40 9 38 9 38 21 25 29 21 25 29 7 38 7 38 12 16 39 12 16 39 11 16 39 11 16 39 11 16 39 11 12 39 11 12 39 11 12 39 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 -179.3062 1.0079 0.2985 -179.3874 179.3514 0.05 -0.2047 -179.5061 -0.2726 179.8997 179.2328 -0.5949 179.6399 -0.0928 -0.7732 179.4941 176.0013 -1.6043 -3.6198 178.7746 -0.1321 179.7531 -179.869 0.0161 -179.9541 0.1613 0.1589 -179.7256 -179.8438 -0.0167 0.043 179.8702 2.0883 -177.0646 178.9225 -0.2304 1.6482 -174.6324 -175.5616 8.1577 139.5549 19.5091 -100.2147 -41.364 -161.4098 78.8664 -1.091 175.3751 179.6247 -3.9091 73.6116 -163.194 -44.4358 -102.1363 21.0581 139.8162 64.7106 -60.1915 -176.7395 -175.7993 59.2986 -57.2494 -55.2558 179.8421 63.2941 174.9586 -61.694 55.3073 -66.0457 57.3016 174.303 54.9497 178.297 -64.7016 -54.5923 65.9657 -175.1158 54.8646 175.4225 -65.6589 -179.3757 -58.8178 60.1007 55.0026 175.672 -65.5453 -54.3885 66.2808 -174.9364 -179.3467 -58.6774 60.1054 66.0229 -175.119 -54.5311 175.4252 -65.7167 54.8712 -60.1097 58.7484 179.3363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. 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. 0.00138 0.00172 0.00202 0.00236 0.00260 0.00298 0.00424 0.00555 0.01051 0.01308 0.01377 0.01592 0.01702 0.01757 0.01790 0.01990 0.02076 0.02147 0.02411 0.02720 0.02820 0.02934 0.03253 0.03477 0.03890 0.04037 0.04056 0.04158 0.04219 0.04244 0.04299 0.04549 0.04730 0.04740 0.04788 0.04876 0.04946 0.05833 0.07008 0.07545 0.08904 0.09467 0.09859 0.10634 0.10891 0.11095 0.11410 0.11418 0.11463 0.11585 0.11664 0.12349 0.12451 0.12471 0.12729 0.12752 0.12878 0.13226 0.13906 0.14331 0.14677 0.15105 0.15190 0.15272 0.15534 0.16364 0.17451 0.18187 0.18687 0.19003 0.19285 0.19420 0.19960 0.20332 0.21611 0.21672 0.22121 0.22209 0.24582 0.28116 0.28888 0.29490 0.31342 0.32110 0.33432 0.33544 0.33707 0.33882 0.34104 0.34176 0.34231 0.34261 0.34460 0.34501 0.34519 0.34582 0.34879 0.35004 0.35034 0.35037 0.35134 0.35699 0.35905 0.36098 0.36246 0.37050 0.39551 0.41534 0.45037 0.46519 0.50215 0.51722 0.59242 0.89197 Angle between quadratic step and forces= 76.80 degrees. 1 2 0.00011411 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.67892 2.74343 2.63738 2.63559 2.83451 2.05265 2.64928 2.05406 2.64453 2.64311 2.57278 2.83174 3.91624 3.43554 2.04745 2.57359 2.86158 2.07304 2.07268 2.06660 2.91870 2.07105 2.07238 2.07044 2.90537 3.47166 3.47163 3.47197 4.42742 2.06935 2.06692 2.06683 2.06906 2.06715 2.06693 2.06690 2.06690 2.06929 2.05421 2.05482 2.06628 1.88575 2.11896 2.27845 2.07661 1.87613 2.33043 2.11105 2.08892 2.08321 2.09290 2.09381 2.09647 2.12405 1.83522 2.32293 2.30006 2.07558 1.90747 2.15480 1.93812 2.19019 1.88906 2.23147 2.16076 1.88927 1.88740 1.91813 1.88841 1.93117 1.94787 1.87410 1.88994 1.91634 1.88587 1.94924 1.94592 1.82261 1.82234 2.00319 1.82391 1.97929 1.99282 1.92781 1.90934 1.90931 1.91054 1.91007 1.89646 1.93048 1.90893 1.90760 1.91097 1.90995 1.89556 1.90834 1.90934 1.92910 1.89607 1.91035 1.91031 2.10976 2.08196 2.09146 2.07564 2.10074 2.10680 1.92254 1.96924 1.89758 1.91774 1.88332 1.87069 3.15450 3.14502 -3.12948 0.01759 0.00521 -3.13090 3.13027 0.00087 -0.00357 -3.13297 -0.00476 3.13984 3.12820 -0.01038 3.13531 -0.00162 -0.01350 3.13276 3.07180 -0.02800 -0.06318 3.12021 -0.00231 3.13728 -3.13931 0.00028 -3.14079 0.00282 0.00277 -3.13680 -3.13887 -0.00029 0.00075 3.13933 0.03645 -3.09036 3.12279 -0.00402 0.02877 -3.04791 -3.06413 0.14238 2.43569 0.34050 -1.74908 -0.72194 -2.81713 1.37648 -0.01904 3.06087 3.13504 -0.06823 1.28476 -2.84827 -0.77555 -1.78262 0.36753 2.44025 1.12941 -1.05054 -3.08469 -3.06828 1.03496 -0.99919 -0.96440 3.13884 1.10469 3.05360 -1.07676 0.96530 -1.15272 1.00010 3.04216 0.95905 3.11187 -1.12926 -0.95281 1.15132 -3.05635 0.95757 3.06170 -1.14596 -3.13070 -1.02656 1.04896 0.95998 3.06605 -1.14398 -0.94926 1.15682 -3.05322 -3.13019 -1.02411 1.04904 1.15232 -3.05640 -0.95175 3.06175 -1.14697 0.95768 -1.04911 1.02535 3.13001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00003 0.00004 0.00003 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00007 0.00003 0.00009 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 0.00001 0.00011 0.00007 -0.00003 -0.00001 -0.00008 -0.00006 -0.00015 -0.00014 -0.00014 -0.00009 -0.00008 -0.00008 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00004 0.00003 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 2.67892 2.74343 2.63738 2.63559 2.83450 2.05265 2.64928 2.05406 2.64453 2.64311 2.57278 2.83174 3.91624 3.43555 2.04745 2.57359 2.86158 2.07304 2.07268 2.06660 2.91870 2.07105 2.07238 2.07044 2.90537 3.47166 3.47163 3.47197 4.42742 2.06935 2.06692 2.06683 2.06906 2.06715 2.06693 2.06690 2.06690 2.06929 2.05421 2.05482 2.06628 1.88575 2.11896 2.27846 2.07661 1.87613 2.33042 2.11105 2.08892 2.08322 2.09290 2.09381 2.09647 2.12405 1.83522 2.32293 2.30006 2.07557 1.90748 2.15479 1.93813 2.19020 1.88906 2.23147 2.16076 1.88927 1.88740 1.91813 1.88841 1.93117 1.94787 1.87410 1.88993 1.91634 1.88587 1.94924 1.94592 1.82261 1.82235 2.00318 1.82390 1.97929 1.99283 1.92781 1.90933 1.90931 1.91054 1.91007 1.89647 1.93048 1.90893 1.90760 1.91097 1.90995 1.89556 1.90835 1.90934 1.92909 1.89607 1.91035 1.91031 2.10976 2.08196 2.09146 2.07564 2.10075 2.10680 1.92254 1.96924 1.89758 1.91774 1.88331 1.87068 3.15451 3.14500 -3.12951 0.01758 0.00519 -3.13091 3.13029 0.00086 -0.00356 -3.13299 -0.00475 3.13984 3.12822 -0.01037 3.13533 -0.00160 -0.01349 3.13276 3.07187 -0.02797 -0.06309 3.12025 -0.00231 3.13728 -3.13932 0.00027 -3.14079 0.00281 0.00277 -3.13681 -3.13887 -0.00029 0.00076 3.13934 0.03651 -3.09035 3.12290 -0.00396 0.02873 -3.04792 -3.06421 0.14232 2.43554 0.34036 -1.74922 -0.72203 -2.81721 1.37640 -0.01901 3.06088 3.13504 -0.06825 1.28480 -2.84823 -0.77552 -1.78256 0.36759 2.44031 1.12941 -1.05055 -3.08469 -3.06828 1.03495 -0.99919 -0.96440 3.13883 1.10468 3.05361 -1.07675 0.96530 -1.15271 1.00011 3.04217 0.95906 3.11188 -1.12925 -0.95282 1.15131 -3.05636 0.95755 3.06168 -1.14599 -3.13070 -1.02657 1.04895 0.96003 3.06611 -1.14392 -0.94920 1.15687 -3.05316 -3.13014 -1.02407 1.04908 1.15238 -3.05633 -0.95169 3.06181 -1.14691 0.95774 -1.04905 1.02542 3.13007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000558 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.400359e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 11 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 38 2 9 36 3 7 5 34 6 34 36 8 11 33 40 10 11 38 13 14 15 38 17 18 19 38 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 39 1.4176 1.4518 1.3956 1.3947 1.5 1.0862 1.4019 1.087 1.3994 1.3987 1.3615 1.4985 2.0724 1.818 1.0835 1.3619 1.5143 1.097 1.0968 1.0936 1.5445 1.096 1.0967 1.0956 1.5375 1.8371 1.8371 1.8373 2.3429 1.0951 1.0938 1.0937 1.0949 1.0939 1.0938 1.0938 1.0938 1.095 1.087 1.0874 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 10 7 7 9 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 11 11 11 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 38 38 38 38 38 38 9 36 36 3 7 7 5 34 34 34 36 36 8 11 11 33 40 40 10 11 11 9 38 38 14 15 38 15 38 38 18 19 38 19 38 38 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 12 16 39 16 39 39 108.0454 121.4073 130.5458 118.981 107.4944 133.5236 120.9541 119.686 119.3593 119.9146 119.9663 120.119 121.6993 105.1504 133.0941 131.7836 118.9219 109.2901 123.4609 111.0464 125.4887 108.235 127.8536 123.8024 108.247 108.1398 109.9005 108.1979 110.648 111.6049 107.3779 108.2854 109.7983 108.0521 111.6833 111.4931 104.4279 104.4126 114.7741 104.5025 113.4051 114.1799 110.4553 109.3971 109.3956 109.466 109.439 108.6594 110.6082 109.3734 109.2975 109.4905 109.432 108.6073 109.34 109.3971 110.5291 108.637 109.455 109.4527 120.8805 119.2874 119.832 118.9253 120.3638 120.7106 110.1537 112.8294 108.7232 109.8782 107.9061 107.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 8 33 20 5 -1 180.7396 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 36 36 2 2 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 11 11 2 2 8 8 7 7 7 40 40 40 1 1 10 10 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 11 11 11 11 20 20 20 20 20 20 11 11 11 11 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 3 7 3 7 10 11 10 11 4 37 4 37 5 34 5 34 8 11 8 11 4 35 4 35 3 35 3 35 1 37 1 37 33 40 33 40 9 38 9 38 21 25 29 21 25 29 7 38 7 38 12 16 39 12 16 39 11 16 39 11 16 39 11 16 39 11 12 39 11 12 39 11 12 39 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 -179.3062 1.0079 0.2985 -179.3874 179.3514 0.05 -0.2047 -179.5061 -0.2726 179.8997 179.2328 -0.5949 179.6399 -0.0928 -0.7732 179.4941 176.0013 -1.6043 -3.6198 178.7746 -0.1321 179.7531 -179.869 0.0161 -179.9541 0.1613 0.1589 -179.7256 -179.8438 -0.0167 0.043 179.8702 2.0883 -177.0646 178.9225 -0.2304 1.6482 -174.6324 -175.5616 8.1577 139.5549 19.5091 -100.2147 -41.364 -161.4098 78.8664 -1.091 175.3751 179.6247 -3.9091 73.6116 -163.194 -44.4358 -102.1363 21.0581 139.8162 64.7106 -60.1915 -176.7395 -175.7993 59.2986 -57.2494 -55.2558 179.8421 63.2941 174.9586 -61.694 55.3073 -66.0457 57.3016 174.303 54.9497 178.297 -64.7016 -54.5923 65.9657 -175.1158 54.8646 175.4225 -65.6589 -179.3757 -58.8178 60.1007 55.0026 175.672 -65.5453 -54.3885 66.2808 -174.9364 -179.3467 -58.6774 60.1054 66.0229 -175.119 -54.5311 175.4252 -65.7167 54.8712 -60.1097 58.7484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0445325781 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.417625 0.000000 2.422968 1.394695 0.000000 2.406741 2.810932 2.436743 0.000000 3.418608 2.164131 1.086215 3.413191 0.000000 3.395019 3.897825 3.418137 1.086961 4.303335 0.000000 2.353287 1.499956 2.660139 4.283259 2.990449 5.368125 0.000000 3.643082 2.499907 3.179947 5.270805 3.024044 6.350306 1.361454 0.000000 1.451760 2.322136 3.637193 3.809438 4.486059 4.726552 2.318920 3.657261 0.000000 2.239647 3.355882 4.605736 4.328141 5.513375 5.094457 3.371271 4.682374 1.083462 0.000000 2.320000 2.381224 3.764810 4.689730 4.340343 5.709145 1.498494 2.624246 1.361883 2.177579 0.000000 4.554126 4.526868 5.788697 6.840339 6.155629 7.827557 3.366183 3.798109 3.454832 3.748271 2.508029 0.000000 4.419833 4.624958 5.865826 6.600583 6.353115 7.514420 3.752682 4.418190 3.342607 3.457537 2.789967 1.097005 0.000000 5.596838 5.580795 6.845672 7.914447 7.167924 8.896312 4.344814 4.616966 4.413248 4.572558 3.464355 1.096815 1.777614 0.000000 4.651393 4.310777 5.424466 6.790259 5.624070 7.812370 3.084791 3.207136 3.828555 4.362005 2.739101 1.093598 1.773806 1.774303 0.000000 4.354982 4.857665 6.250865 6.718321 6.871504 7.603967 3.975025 4.804843 2.919529 2.657431 2.542325 2.522724 2.762007 2.766031 3.487854 0.000000 5.431218 5.846198 7.235415 7.806439 7.785541 8.698345 4.823170 5.464812 4.001904 3.726419 3.479850 2.770589 3.128610 2.561715 3.775100 1.095953 0.000000 4.273136 5.008602 6.383647 6.533936 7.109283 7.339575 4.359498 5.355399 2.840527 2.274407 2.869358 2.763888 2.549915 3.090316 3.780795 1.096658 1.766837 0.000000 4.286084 4.875422 6.229362 6.550993 6.893802 7.394399 4.141113 5.020250 2.937974 2.611936 2.781306 3.490083 3.765205 3.786194 4.350471 1.095632 1.776232 1.774186 0.000000 6.897762 5.490064 4.803858 7.112329 3.735383 7.911037 5.423922 4.415181 7.598457 8.681630 6.905139 7.994760 8.526118 8.738120 7.137128 9.211703 9.854927 9.729236 9.327353 0.000000 8.291786 6.880817 6.323582 8.661605 5.278375 9.475985 6.595666 5.441989 8.850386 9.923904 8.010380 8.614746 9.177360 9.226728 7.634746 10.176489 10.695837 10.705955 10.435517 1.837125 0.000000 9.178625 7.769762 7.087216 9.349351 6.013537 10.094766 7.590893 6.470325 9.819635 10.898650 9.030630 9.701122 10.246684 10.321091 8.721610 11.234345 11.769680 11.758959 11.463506 2.445461 1.095050 0.000000 8.155686 6.779328 6.259438 8.550977 5.263047 9.364693 6.496237 5.406588 8.694233 9.749194 7.868672 8.277959 8.757032 8.894399 7.251347 10.034901 10.551503 10.482706 10.394192 2.430235 1.093766 1.787104 0.000000 8.585585 7.180594 6.803575 9.209135 5.802759 10.086680 6.679458 5.413783 8.987507 10.045472 8.021778 8.456058 9.122610 8.961269 7.481518 10.016310 10.440197 10.629533 10.283413 2.430183 1.093721 1.786769 1.777083 0.000000 7.062107 5.751059 4.703153 6.677952 3.653731 7.288589 6.122578 5.422698 8.034600 9.093469 7.610223 8.891917 9.233381 9.755077 8.060587 10.082259 10.846841 10.443038 10.186143 1.837105 2.903761 3.045020 3.130530 3.866875 0.000000 8.132900 6.832906 5.753051 7.630798 4.717216 8.169108 7.201350 6.455511 9.122510 10.180333 8.692844 9.939407 10.296392 10.778302 9.083334 11.152817 11.901780 11.530463 11.246099 2.447390 3.050876 2.786399 3.387886 4.050413 1.094899 0.000000 6.542287 5.309504 4.131346 5.922251 3.153321 6.466847 5.891379 5.375354 7.627483 8.660539 7.350948 8.903780 9.205663 9.824138 8.169833 9.852159 10.684104 10.185826 9.860137 2.429979 3.867228 4.047775 4.144928 4.737893 1.093887 1.787349 0.000000 6.880336 5.609455 4.583803 6.493721 3.597186 7.098462 6.009890 5.390242 7.850166 8.890274 7.457236 8.575072 8.820602 9.454949 7.709958 9.941849 10.711629 10.213307 10.143497 2.428865 3.125138 3.374585 2.957211 4.141956 1.093774 1.786612 1.776645 0.000000 7.847127 6.494732 5.805990 7.979470 4.805392 8.721079 6.431768 5.429047 8.541072 9.601291 7.861811 9.155530 9.788894 9.848085 8.391219 10.046014 10.663037 10.677061 9.994963 1.837286 2.903603 3.047083 3.867057 3.127389 2.905353 3.047545 3.134979 3.867332 0.000000 8.143341 6.799234 6.311407 8.553528 5.363521 9.362773 6.509292 5.395503 8.671697 9.715161 7.865123 9.011430 9.743789 9.606582 8.261203 9.875623 10.400489 10.594290 9.821703 2.429594 3.130021 3.384347 4.145142 2.959273 3.867952 4.049302 4.149096 4.736899 1.093755 0.000000 7.405143 6.128498 5.380260 7.389413 4.463612 8.079702 6.225384 5.388761 8.176679 9.209843 7.623590 9.179955 9.781333 9.926087 8.510134 9.821973 10.501398 10.438101 9.665905 2.430373 3.866809 4.046801 4.737863 4.144173 3.130046 3.379003 2.965641 4.146603 1.093755 1.776852 0.000000 8.798318 7.446643 6.652149 8.751794 5.623606 9.424072 7.456025 6.460342 9.555156 10.619731 8.905601 10.165041 10.776276 10.857304 9.364305 11.121556 11.741021 11.734534 11.081189 2.446579 3.045435 2.782960 4.047307 3.376821 3.050497 2.787142 3.391341 4.048813 1.095022 1.786950 1.786925 0.000000 4.942602 3.541106 3.354879 5.786418 2.544601 6.763228 3.147751 2.072387 5.410835 6.487006 4.598928 5.727573 6.292984 6.505714 4.951880 6.871770 7.523248 7.400281 7.024815 2.342892 3.531491 4.493665 3.666481 3.677969 3.504790 4.474637 3.630687 3.642561 3.520098 3.662668 3.651225 4.485705 0.000000 2.775956 2.418117 1.401937 1.399426 2.153719 2.158024 3.880977 4.562773 4.208840 4.986446 4.717696 6.822994 6.737270 7.905204 6.564376 7.052185 8.100015 7.031540 6.947915 5.769632 7.335750 7.984259 7.262358 7.930308 5.280732 6.235855 4.529750 5.134573 6.667441 7.300111 6.121511 7.404984 4.657312 0.000000 3.862991 3.398833 2.153627 2.157210 2.466264 2.482262 4.795420 5.289849 5.293907 6.069182 5.750396 7.800729 7.726380 8.881866 7.461988 8.123184 9.162803 8.114762 8.012287 5.648645 7.222953 7.741543 7.179551 7.928763 4.845869 5.693866 4.000363 4.727121 6.479342 7.240849 5.908475 7.087034 4.982897 1.087043 0.000000 1.395642 2.453476 2.820832 1.398676 3.906814 2.157900 3.689393 4.904836 2.586432 2.960540 3.680719 5.818465 5.531882 6.856438 5.947732 5.448462 6.542427 5.198477 5.281623 7.608290 9.092299 9.892531 8.954114 9.507233 7.467456 8.488737 6.810220 7.268034 8.509040 8.935106 7.965302 9.385048 5.911963 2.424679 3.408080 0.000000 2.159722 3.437812 3.908168 2.166118 4.994173 2.496930 4.509364 5.799188 2.893742 2.857723 4.182838 6.175835 5.770081 7.155538 6.467437 5.497534 6.577209 5.088590 5.277648 8.691572 10.166060 10.975472 10.010091 10.563883 8.543985 9.557978 7.871197 8.327875 9.568953 9.974215 8.999963 10.451297 6.950031 3.414387 4.311737 1.087362 0.000000 3.774547 3.863126 5.223100 6.171356 5.688082 7.166305 2.706187 3.367484 2.538188 2.859079 1.514284 1.544512 2.177705 2.187064 2.196662 1.537457 2.169407 2.193708 2.190557 7.779966 8.671199 9.737213 8.508358 8.516081 8.702046 9.764127 8.559772 8.544458 8.708363 8.549233 8.573933 9.769223 5.438301 6.226115 7.250385 5.078959 5.420975 0.000000 4.411615 4.253546 5.534291 6.754159 5.846215 7.782433 2.911660 3.188373 3.320163 3.742871 2.133457 2.149322 3.061133 2.474255 2.525719 2.133685 2.430794 3.062926 2.517249 7.492083 8.335834 9.399925 8.274339 8.063247 8.607835 9.632455 8.510115 8.557284 8.267693 7.986122 8.166302 9.341731 5.188122 6.655411 7.630848 5.760136 6.190215 1.093430 0.000000 5.070455 4.170235 4.992408 6.979163 4.805921 8.065502 2.748227 1.818009 4.623347 5.465323 3.302066 3.415573 4.358843 3.840227 2.807367 4.625335 4.933455 5.389715 4.974905 5.291355 5.891181 6.961121 5.875849 5.530337 6.653131 7.591797 6.789812 6.656104 6.143721 5.798890 6.287941 7.166375 3.176354 6.364466 7.107233 6.430069 7.200213 3.196630 2.570573 0.000000 0.3732525 0.1491631 0.1119350 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1559.76241791298 -1559.76241791 1 1.463815012377e+03 -7.283287136308e+03 2.434607720908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1664900413. IVT= 414607 IEndB= 414607 NGot= 5502926848 MDV= 3861354256 LenX= 3861354256 LenY= 3861224934 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926106 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1664498276. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 4.46D+02 9.25D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 5.40D+01 1.67D+00. 120 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.19D+00 1.19D-01. 120 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 4.25D-03 7.37D-03. 120 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 6.12D-06 3.24D-04. 88 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 5.15D-09 6.75D-06. 14 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 4.13D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 3.99D-15 6.19D-09. 1 vectors produced by pass 8 Test12= 2.13D-14 1.00D-09 XBig12= 2.03D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 706 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.866 22.705 393.529 4.732 -5.190 190.436 489.850 32.637 433.006 8.845 -6.654 229.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5741.900S 2022-09-12T12:19:34.000 -10.19182 -10.19180 -10.18290 -10.18167 -10.17991 -10.17696 -10.17694 -10.17666 -10.17576 -10.17536 -10.16928 -10.16046 -10.15913 -9.44595 -7.20836 -7.20029 -7.19932 -6.59565 -4.75725 -4.75723 -4.75469 -4.16043 -2.34846 -2.32740 -2.32724 -0.87439 -0.83895 -0.81389 -0.78836 -0.77883 -0.74984 -0.71072 -0.71047 -0.70666 -0.69703 -0.67461 -0.61271 -0.61015 -0.57113 -0.56743 -0.54292 -0.51687 -0.47965 -0.46659 -0.45886 -0.45067 -0.44557 -0.44540 -0.43584 -0.42462 -0.41991 -0.41957 -0.41866 -0.40900 -0.40514 -0.39802 -0.39373 -0.38653 -0.37783 -0.37362 -0.36317 -0.36113 -0.35246 -0.34557 -0.33737 -0.33436 -0.32876 -0.32236 -0.31349 -0.31018 -0.30729 -0.30256 -0.29980 -0.29746 -0.27135 -0.26435 -0.23932 -0.21642 -0.20138 -0.05771 -0.01248 -0.01076 -0.00179 0.00723 0.02987 0.03603 0.04779 0.06140 0.06442 0.06452 0.09986 0.10295 0.10489 0.10513 0.11194 0.11674 0.12889 0.13166 0.13641 0.14129 0.14571 0.15273 0.15544 0.16028 0.16561 0.16900 0.17176 0.17877 0.18295 0.18438 0.19160 0.19330 0.19925 0.20363 0.20477 0.20992 0.21261 0.21811 0.22270 0.24398 0.24975 0.26067 0.26180 0.26497 0.28216 0.29442 0.30420 0.31801 0.32389 0.34800 0.37527 0.37970 0.39205 0.40267 0.40510 0.41316 0.43148 0.45236 0.45903 0.47265 0.49196 0.49818 0.51953 0.52782 0.53531 0.54193 0.54408 0.55251 0.57023 0.57818 0.58598 0.59575 0.59973 0.60442 0.61907 0.61945 0.62396 0.62631 0.63014 0.63127 0.63555 0.63969 0.65419 0.65735 0.66932 0.67610 0.68254 0.68578 0.69643 0.70093 0.70739 0.70887 0.71702 0.72228 0.74247 0.75469 0.76561 0.77204 0.78060 0.78695 0.79542 0.79992 0.81671 0.81811 0.82941 0.83112 0.83640 0.84475 0.85414 0.85999 0.86715 0.87083 0.87746 0.88216 0.88812 0.89525 0.90068 0.90398 0.91048 0.91814 0.92310 0.92610 0.92866 0.93709 0.94120 0.94958 0.95414 0.95923 0.96911 0.98197 0.99349 1.00029 1.00940 1.01714 1.02643 1.03031 1.03608 1.04032 1.05128 1.06062 1.07327 1.08410 1.10065 1.11950 1.15029 1.16138 1.17610 1.19511 1.21782 1.22950 1.23779 1.25167 1.26426 1.29739 1.32915 1.34012 1.34307 1.35807 1.36578 1.37695 1.39228 1.39686 1.41827 1.43959 1.45722 1.47150 1.48026 1.49161 1.50741 1.51003 1.52472 1.57177 1.59097 1.63265 1.64826 1.68610 1.69156 1.72829 1.74798 1.75985 1.77453 1.77832 1.79966 1.80688 1.81061 1.81704 1.82405 1.84355 1.85741 1.87064 1.88435 1.91168 1.93030 1.93853 1.96194 1.97579 2.01920 2.02463 2.03785 2.07637 2.08700 2.09145 2.09622 2.11088 2.13735 2.14172 2.17228 2.20192 2.20700 2.21686 2.21766 2.22898 2.24281 2.24341 2.25155 2.25258 2.26707 2.26833 2.26881 2.27169 2.27739 2.30548 2.31375 2.33413 2.36154 2.37873 2.41377 2.43902 2.46185 2.48227 2.52193 2.56728 2.59405 2.63964 2.65607 2.67850 2.70199 2.71687 2.73192 2.77730 2.80324 2.84710 2.88947 2.92368 2.96239 3.07361 3.15877 3.25638 3.45411 43.64094 43.71879 43.93437 87.91946 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 C C C C H H C C C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H Cl 0.090089 0.062904 -0.207752 -0.152672 0.185564 0.132639 0.094189 -0.399585 -0.255269 0.135364 0.110527 -0.446755 0.139715 0.139892 0.162503 -0.455889 0.143508 0.144397 0.146276 0.651430 -0.654770 0.198774 0.214849 0.215054 -0.658130 0.199543 0.214800 0.215307 -0.653114 0.214836 0.214726 0.198829 -0.157687 -0.165585 0.132066 -0.211258 0.133011 -0.136808 0.150527 -0.086046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 11 12 16 20 21 25 29 33 34 36 38 40 C C C C C C C C C C P C C C Au C C C Cl 0.090089 0.062904 -0.022188 -0.020033 0.094189 -0.399585 -0.119905 0.110527 -0.004646 -0.021708 0.651430 -0.026093 -0.028479 -0.024724 -0.157687 -0.033519 -0.078247 0.013719 -0.086046 0.00000 7.91657054e-01 -4.07607831e+00 1.66237751e-01 4.06865693e+02 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