Gaussian 16 GINC-AMD15 ALLEDOS opt freq ES64L-G16RevA.03 9-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 156 156 C1[X(C25H18Cs2F3IN2O2Pd)] C1[X(C25H18Cs2F3IN2O2Pd)] RM06 GenECP FTS #p opt=(TS,calcfc,noeigentest,modredundant,maxstep=1) FREQ genecpSCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 916.4102796000002 0 1 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;40,48,46,47,44,45,38,43,39;25,24,26,23,27,22,32,33,34,35;37;54;36;21/E:;(3,4)(5,6);(2,3)(4,5)(8,9,10);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1;1.2,2.3,3.3,4.3,5.3,6.3;;;;/rA:54nC3HC3HC3C3HC3C3C3HC3HC3HC3HNNOPdC3C3C3C3C3C3HHHHCFFFICs3C3OC3HHC3C3C3C3C3C3HHHHHCs2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18s19;;s22;s23;s21s24;s25;s22s26;s23;s24;s26;s27;s22;s32;s32;s32;s21;s20s21s36;;s38;s38;s40;s40;s38;s43;s43;s44;s45;s46s47;s44;s45;s46;s47;s48;s36s39;/rC:-4.5624,1.2354,1.1174;-5.1682,2.03,.6853;-4.664,.8776,2.4296;-5.3602,1.3921,3.0921;-3.6578,.5522,.2193;-3.8661,-.169,2.9303;-3.9346,-.465,3.9726;-2.9352,-.7353,2.0809;-2.03,-1.7938,2.5739;-2.2988,-2.5346,3.7282;-3.2134,-2.3536,4.2859;-1.4077,-3.5077,4.1483;-1.6121,-4.0842,5.0485;-.2576,-3.7389,3.4019;.4718,-4.491,3.6909;-.0551,-2.983,2.2594;.8293,-3.1249,1.64;-2.7716,-.3604,.7838;-.9148,-2.0404,1.8523;-3.6758,.7588,-1.0081;-.6272,-.7178,.188;3.9138,-2.2091,-.0683;3.5548,-1.1909,.8164;2.2475,-.7149,.8546;1.2761,-1.2559,-.0016;1.6501,-2.2754,-.8857;2.9573,-2.755,-.9193;4.3039,-.7715,1.4909;2.0021,.0912,1.5545;.9162,-2.7009,-1.5717;3.2333,-3.5461,-1.6145;5.3364,-2.6497,-.1045;5.7905,-2.9951,1.1108;6.149,-1.6642,-.5348;5.5359,-3.6971,-.9137;-.2179,.6285,-2.1533;-3.1987,-1.8391,-2.3606;.6883,2.1606,2.2189;1.9642,2.1939,2.312;-.1384,1.1425,2.6462;-1.2214,1.2491,2.6439;.2869,.3069,3.2057;.0346,3.3357,1.5309;.6516,4.5911,1.5885;-1.1327,3.2113,.7686;.1077,5.6901,.9292;-1.6726,4.3014,.0957;-1.0569,5.5491,.1753;1.5669,4.6828,2.1745;-1.6024,2.2322,.6792;.5919,6.6646,1.0054;-2.5704,4.1615,-.5075;-1.4779,6.4059,-.3502;2.8073,2.4866,-.5247;/R:/0/N:40,48,46,47,12,14,3,44,45,10,6,1,23,27,24,26,16,38,43,22,25,9,8,5,32,54,37,33,34,35,36,19,18,39,20,21/E:(3,4)(8,9)(13,14)(15,16)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.3,36.5 g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/263296/Gau-172940.inp" -scrdir="/scratch/uabbnc/alledos/263296/" nprocshared=32 mem=96GB #p opt=(TS,calcfc,noeigentest,modredundant,maxstep=1) FREQ genecp SCRF 1/5=1,8=1,10=4,11=1,18=120,26=3,38=1,112=403150,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=130,74=-54,140=1,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=1,10=4,11=1,18=20,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=130,74=-54,82=7,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=130/2,8 7//1,2,3,16 1/5=1,8=1,11=1,18=20,26=3,158=3/3(-5) 2/9=110/2 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 14 14 16 106 12 12 12 12 12 12 1 1 1 1 12 19 19 19 127 133 12 16 12 1 1 12 12 12 12 12 12 1 1 1 1 1 133 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 105.9032000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 126.9004000 132.9054290 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 132.9054290 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 5 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 19 20 21 21 21 21 22 22 22 23 23 24 24 24 25 26 26 27 32 32 32 36 36 38 38 38 38 39 40 40 43 43 43 44 44 44 45 45 46 46 47 47 48 2 3 5 4 6 18 20 37 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 37 21 37 25 36 37 40 23 27 32 24 28 25 29 54 26 27 30 31 33 34 35 37 54 39 40 43 54 54 41 42 44 45 54 46 49 54 47 50 48 51 48 52 53 1.0887 1.3639 1.4462 1.09 1.4081 1.3917 1.2448 3.5476 1.0858 1.3816 1.4775 1.36 1.3977 1.351 1.0864 1.3847 1.0883 1.3904 1.0869 1.3849 1.0891 1.339 2.2542 3.5009 2.1452 2.9674 1.9869 2.7316 3.7901 3.1213 1.3958 1.3918 1.4897 1.3918 1.0918 1.4033 1.0954 3.5307 1.4003 1.3927 1.091 1.0888 1.3425 1.3479 1.3385 3.8752 3.906 1.2797 1.3793 1.5105 3.4819 2.9738 1.0883 1.092 1.4 1.3997 3.5545 1.3923 1.0907 3.6799 1.3902 1.0896 1.3944 1.0908 1.3936 1.0906 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 3 1 1 4 1 1 1 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 8 9 9 16 18 18 18 19 19 19 25 25 25 36 37 23 23 27 22 22 24 23 23 23 25 25 29 21 21 24 25 25 27 22 22 26 22 22 22 33 33 34 21 37 5 5 18 18 20 20 39 39 40 40 21 21 21 38 38 41 38 38 44 45 43 43 46 46 49 43 43 47 44 44 48 45 45 48 46 46 47 24 24 24 24 24 36 36 36 36 38 39 39 1 1 1 3 3 3 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 18 19 19 19 21 21 21 21 21 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 32 32 32 32 32 32 36 36 37 37 37 37 37 37 38 38 38 38 40 40 40 40 40 40 43 43 43 43 44 44 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 54 54 54 54 54 54 54 54 54 54 54 54 3 5 5 4 6 6 18 20 37 20 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 37 16 21 21 19 36 40 25 37 40 36 37 40 40 40 27 32 32 24 28 28 25 29 54 29 54 54 24 26 26 27 30 30 26 31 31 33 34 35 34 35 35 54 54 21 36 20 36 21 36 40 43 43 54 38 41 42 41 42 42 44 45 45 54 46 49 49 54 54 47 50 50 48 51 51 48 52 52 47 53 53 36 38 39 43 44 38 39 43 44 44 43 44 122.1305 116.5126 121.3438 120.5659 119.6553 119.7783 117.1408 121.6621 148.3173 121.1937 120.5437 117.8992 121.4007 120.0868 123.6666 116.2375 122.5129 117.2738 120.21 119.8385 119.9495 120.2071 120.1565 119.0994 120.7435 121.8371 118.2298 119.9327 121.121 122.7654 116.1128 119.4086 127.05 108.8304 136.5102 119.7351 114.3623 125.7182 76.4173 106.9157 81.1598 92.0299 104.3774 77.1432 84.7329 120.3728 94.9642 110.9662 144.3071 119.7916 118.4743 121.6998 120.5611 119.6931 119.743 120.1071 118.6602 98.6552 121.2294 102.769 67.5328 120.0306 120.8822 118.7474 121.1062 120.0802 118.8102 119.6853 120.078 120.2338 112.1534 111.5476 112.8615 105.8511 107.1889 106.8112 89.6069 157.0687 53.0847 68.3723 40.5767 65.7432 62.8449 62.7317 126.457 116.3877 117.1223 132.6845 106.8467 84.3123 90.4838 121.5719 119.3539 117.6187 119.2138 122.6732 118.0148 108.3206 121.0726 117.868 121.0567 114.1032 82.2471 121.1824 118.9475 119.8392 120.1652 119.9135 119.921 120.1838 119.13 120.6763 119.3695 120.2584 120.3715 66.9653 60.7102 59.5438 82.3563 101.6148 79.202 97.5451 75.5579 93.3123 40.9347 41.4708 48.8845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A128 A129 A130 A131 18 19 18 19 21 21 21 21 25 36 25 36 19 18 19 18 -1 -1 -2 -2 168.4472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.333 181.5135 188.1497 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 20 20 1 1 3 3 7 7 6 6 18 18 6 6 6 9 9 9 8 8 19 19 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 5 5 5 8 8 8 5 5 8 8 8 8 9 9 9 9 16 16 16 16 9 16 19 19 36 36 37 37 40 40 18 25 40 19 19 25 25 40 40 18 18 18 19 19 19 25 25 25 36 36 36 37 37 37 27 27 32 32 23 23 32 32 23 23 23 27 27 27 22 22 22 28 28 28 23 23 29 29 54 54 23 23 23 23 23 25 25 25 25 25 29 29 29 29 29 21 21 24 24 25 25 30 30 54 54 54 21 21 21 21 21 37 37 37 37 37 39 39 39 43 43 43 54 54 54 39 39 40 40 40 40 40 38 38 45 45 38 38 44 44 54 54 45 45 45 43 43 49 49 54 54 46 46 46 46 49 49 49 49 43 43 50 50 44 44 51 51 45 45 52 52 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 3 3 3 3 5 5 5 5 5 5 6 6 6 6 18 18 18 18 37 37 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 19 19 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 25 25 25 25 37 37 21 21 21 21 21 21 21 21 36 36 25 25 25 25 25 25 25 25 36 36 36 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 23 23 23 23 27 27 27 27 32 32 32 32 32 32 24 24 24 24 24 24 25 25 25 25 25 25 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 26 26 26 26 27 27 27 27 37 37 37 54 54 54 54 54 54 54 54 54 54 40 40 40 40 40 40 40 40 40 43 43 43 43 54 54 54 44 44 44 44 45 45 45 45 45 45 54 54 54 46 46 46 46 46 46 54 54 54 54 54 54 54 54 47 47 47 47 48 48 48 48 48 48 48 48 4 6 4 6 18 20 37 18 20 37 7 8 7 8 8 21 8 21 21 36 9 18 9 18 10 19 10 19 5 21 37 5 21 37 11 12 11 12 16 21 16 21 13 14 13 14 15 16 15 16 17 19 17 19 9 21 9 21 19 36 40 19 36 40 24 26 24 26 20 36 18 25 37 40 18 25 37 40 54 54 24 26 24 26 24 26 24 26 54 54 54 5 20 5 20 5 20 38 41 42 38 41 42 38 41 42 38 41 42 38 41 42 24 28 24 28 26 31 26 31 33 34 35 33 34 35 25 29 54 25 29 54 21 26 21 26 21 26 36 38 39 43 44 36 38 39 43 44 36 38 39 43 44 27 30 27 30 22 31 22 31 5 18 20 24 38 39 43 44 24 38 39 43 44 21 41 42 21 41 42 21 41 42 44 45 44 45 24 36 44 46 49 46 49 47 50 47 50 47 50 24 36 39 48 51 48 51 48 51 24 36 38 39 24 36 38 39 48 52 48 52 47 53 47 53 46 53 46 53 -0.509 179.2366 -179.1441 0.6015 172.9961 -7.6708 -77.1494 -8.2956 171.0375 101.5589 179.9414 4.4247 -0.311 -175.8276 10.9023 -141.9414 -168.4342 38.7222 -154.237 160.6878 177.1802 -1.6821 1.704 -177.1583 19.0777 -161.5846 -161.9779 17.3597 -6.2734 151.0908 -114.8745 174.8241 -27.8118 66.223 1.3224 -179.4835 -177.9964 1.1977 179.5258 4.181 -1.1205 -176.4653 179.7956 -0.5032 -1.0133 178.6879 179.9616 -0.2341 -0.339 179.4653 179.9943 0.3204 -0.1976 -179.8715 0.3654 175.1407 -179.3237 -4.5484 177.6278 -10.5219 98.8195 22.468 -165.6816 -56.3402 100.5376 -93.2068 -54.2152 112.0404 139.0943 -145.1698 -14.1761 164.3104 -73.5905 69.6802 170.8035 -10.71 111.3891 -105.3403 110.8763 -68.6819 -79.3087 93.915 108.6093 -78.167 172.7067 -14.0696 -2.0421 171.1816 125.3233 -54.8061 38.5038 88.7565 108.8118 -170.1383 -150.083 0.8707 20.926 -127.7959 -6.491 111.2227 154.2261 -84.469 33.2447 63.2724 -175.4227 -57.709 -22.9782 98.3268 -143.9595 -108.9495 12.3555 130.0692 -0.0604 179.3308 177.8469 -2.7619 0.3257 179.7064 -177.5122 1.8685 53.9714 -64.5728 175.1657 -128.1632 113.2925 -6.9689 -0.1024 -179.4515 -110.3878 -179.4933 1.1575 70.2212 173.3662 -0.0013 -7.3017 179.3308 -78.5881 108.0444 132.2945 -137.4141 -113.1521 -150.2019 -139.0405 8.6003 98.8916 123.1537 86.1039 97.2653 -110.1869 -19.8955 4.3665 -32.6833 -21.5219 -173.0381 7.6442 0.2709 -179.0468 -0.435 -179.8147 178.8912 -0.4885 59.4318 34.8471 80.0192 28.5701 -34.0362 -23.7011 -59.1518 -72.6473 27.4825 -35.1238 -24.7887 -60.2395 -73.735 -94.225 172.0744 6.1695 83.6012 -10.0994 -176.0043 -18.822 -112.5227 81.5725 -29.1758 147.1473 152.7759 -30.901 -30.2761 39.252 147.2921 177.7261 -2.8683 1.2318 -179.3626 -176.8654 1.1068 -0.5005 177.4717 -93.359 84.6132 -92.5419 -24.4498 -144.195 -1.1837 178.6149 179.4297 -0.7717 83.8685 -96.3328 -147.8005 -80.6456 -149.9656 -177.7725 91.5712 158.7261 89.4061 61.5992 -0.2823 178.5842 -178.2366 0.6298 0.3716 -179.3303 -179.4271 0.8711 0.3514 -179.947 -178.4973 1.2042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 98 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00053 0.00024 0.00088 0.00151 0.00226 0.00275 0.00303 0.00369 0.00459 0.00545 0.00587 0.00656 0.00692 0.00742 0.00763 0.00854 0.00896 0.00979 0.01009 0.01055 0.01203 0.01273 0.01350 0.01372 0.01430 0.01461 0.01471 0.01534 0.01576 0.01617 0.01628 0.01689 0.01743 0.01817 0.01852 0.01900 0.01981 0.02013 0.02064 0.02077 0.02125 0.02168 0.02195 0.02234 0.02272 0.02327 0.02340 0.02376 0.02475 0.02564 0.02636 0.02687 0.02693 0.02714 0.02856 0.02924 0.03124 0.03365 0.03527 0.03821 0.04060 0.04130 0.04226 0.04790 0.05179 0.05616 0.05949 0.06561 0.06919 0.08574 0.09293 0.09548 0.10202 0.10526 0.10916 0.11178 0.11230 0.11458 0.11739 0.11803 0.11856 0.11881 0.11978 0.12185 0.12730 0.12840 0.12848 0.12921 0.13513 0.14059 0.15030 0.15525 0.16763 0.17570 0.17694 0.18703 0.18760 0.18773 0.19022 0.19392 0.20328 0.21231 0.24123 0.24482 0.25642 0.26721 0.26842 0.26958 0.28108 0.28883 0.29681 0.31588 0.34143 0.34304 0.34573 0.35070 0.35171 0.35205 0.35261 0.35520 0.35536 0.35576 0.35738 0.35889 0.35903 0.35943 0.36003 0.36310 0.36345 0.36353 0.36483 0.36578 0.37311 0.37506 0.39499 0.40689 0.41126 0.41480 0.41909 0.42579 0.44001 0.44732 0.46078 0.46562 0.47148 0.48007 0.48019 0.49661 0.50938 0.51182 0.51608 0.53177 0.53595 0.54677 0.56023 0.65443 9.955552200e-10 -4.01400449e-08 Linear search 1 2 3 0.00103010 0.00000163 0.00000000 0.00000152 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 2.05730 2.57732 2.73276 2.05975 2.66072 2.62929 2.35207 6.64744 2.05180 2.61034 2.78965 2.56999 2.64082 2.55309 2.05301 2.61673 2.05660 2.62736 2.05381 2.61732 2.05749 2.53070 4.24651 6.58126 4.04207 5.62126 3.75642 5.14242 7.26008 6.29294 2.63795 2.63049 2.81543 2.62987 2.06302 2.65205 2.07014 6.63063 2.64482 2.63272 2.06083 2.05751 2.53645 2.54747 2.52949 7.33857 7.41380 2.42054 2.60189 2.85586 6.59696 5.67464 2.05782 2.06395 2.64639 2.64462 6.60502 2.63010 2.06097 6.87427 2.62905 2.05969 2.63604 2.06138 2.63337 2.06082 2.05950 2.13166 2.03257 2.11885 2.10446 2.08807 2.09065 2.04616 2.12407 2.52549 2.11287 2.10388 2.05828 2.11782 2.09389 2.15928 2.02972 2.13860 2.04554 2.09903 2.09114 2.09321 2.09875 2.09729 2.07834 2.10755 2.12660 2.06405 2.09253 2.11363 2.14247 2.02707 2.08524 2.20489 1.90654 2.35936 2.08901 2.00104 2.19280 1.33995 1.86411 1.36400 1.60118 1.83816 1.32639 1.48699 2.18111 1.65639 1.96086 2.43827 2.09136 2.06812 2.12297 2.10294 2.09167 2.08854 2.09614 2.06732 1.70999 2.11964 1.76926 1.21442 2.06757 2.13501 2.07484 2.11123 2.09712 2.07478 2.08984 2.09537 2.09793 1.95741 1.94671 1.96966 1.84794 1.87102 1.86389 1.53782 2.72661 0.91679 1.18802 0.71054 1.14312 1.07152 1.06797 2.21382 2.02418 2.04477 2.35309 1.79564 1.48899 1.57539 2.12556 2.08738 2.05686 2.07829 2.14132 2.06021 1.81455 2.11389 2.05728 2.11202 1.92870 1.50245 2.11377 2.07701 2.09168 2.09655 2.09343 2.09320 2.09823 2.08120 2.10361 2.08349 2.09914 2.10055 1.17912 1.06647 1.03368 1.44935 1.78494 1.43592 1.74661 1.37771 1.69443 0.71862 0.73205 0.86126 2.94113 3.20406 3.22038 3.28503 -0.00562 3.13766 -3.13078 0.01251 3.03384 -0.12154 -1.38086 -0.12330 3.00451 1.74518 3.12346 0.06663 -0.01645 -3.07328 0.15385 -2.50439 -2.97405 0.65089 -2.67861 2.82704 3.08008 -0.03458 0.02396 -3.09070 0.35887 -2.78946 -2.80771 0.32715 -0.07988 2.65396 -1.93916 3.08773 -0.46161 1.22845 0.03142 -3.12440 -3.10324 0.02413 3.12491 0.00996 -0.02326 -3.13821 3.13822 -0.00875 -0.01766 3.11856 3.13973 -0.00676 -0.00727 3.12943 -3.13926 0.00786 -0.00246 -3.13852 0.00732 3.11912 -3.12899 -0.01720 3.04918 -0.23585 1.68451 0.35044 -2.93459 -1.01422 1.70369 -1.66995 -0.95599 1.95356 2.44031 -2.55822 -0.19108 2.87173 -1.19361 1.22028 2.97900 -0.24138 1.97647 -1.89283 1.94072 -1.25323 -1.34349 1.68159 1.94059 -1.31752 3.01795 -0.24016 -0.01544 3.00964 2.13582 -0.95608 0.67297 1.54634 1.91964 -2.93396 -2.56066 0.04048 0.41378 -2.26193 -0.14029 1.91792 2.64022 -1.52133 0.53688 1.05940 -3.10215 -1.04394 -0.45580 1.66583 -2.55914 -1.94493 0.17671 2.23492 0.00060 3.13273 3.10174 -0.04932 0.00496 3.13615 -3.09487 0.03631 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-2.67852 2.82709 3.08019 -0.03452 0.02404 -3.09067 0.35900 -2.78936 -2.80753 0.32730 -0.07990 2.65393 -1.93931 3.08767 -0.46169 1.22826 0.03140 -3.12443 -3.10323 0.02413 3.12496 0.00983 -0.02324 -3.13836 3.13821 -0.00876 -0.01768 3.11854 3.13973 -0.00675 -0.00728 3.12943 -3.13927 0.00788 -0.00247 -3.13851 0.00730 3.11929 -3.12900 -0.01701 3.04916 -0.23567 1.68491 0.35045 -2.93438 -1.01380 1.70414 -1.66966 -0.95548 1.95391 2.44035 -2.55819 -0.19102 2.87176 -1.19356 1.22038 2.97887 -0.24154 1.97633 -1.89292 1.94077 -1.25326 -1.34298 1.68193 1.94091 -1.31736 3.01848 -0.23979 -0.01534 3.00957 2.13580 -0.95603 0.67296 1.54634 1.91961 -2.93401 -2.56074 0.04108 0.41436 -2.26218 -0.14054 1.91770 2.63987 -1.52167 0.53657 1.05912 -3.10242 -1.04419 -0.45617 1.66548 -2.55947 -1.94574 0.17590 2.23414 0.00059 3.13270 3.10268 -0.04839 0.00500 3.13617 -3.09582 0.03535 0.92433 -1.14508 3.03961 -2.25752 1.95626 -0.14223 -0.00297 -3.13047 -1.89020 -3.13510 0.02059 1.26086 3.02879 -0.00022 -0.12733 3.12684 -1.39948 1.85469 2.32241 -2.32780 -1.90460 -2.54907 -2.34284 0.17556 1.80854 2.23174 1.58727 1.79350 -1.91088 -0.27790 0.14529 -0.49918 -0.29294 -3.01857 0.13491 0.00587 -3.12383 -0.00829 -3.13944 3.12156 -0.00959 0.80217 0.36900 1.16441 0.49118 -0.58842 -0.39052 -1.02667 -1.26099 0.68059 -0.39900 -0.20110 -0.83725 -1.07158 -1.62208 3.04741 0.08423 1.48725 -0.12645 -3.08963 -0.25511 -1.86881 1.45120 -0.56211 2.48925 2.60820 -0.62362 -0.57228 0.62472 2.54700 3.07640 -0.06614 0.02084 -3.12170 -3.05715 0.04337 -0.00490 3.09562 -1.59469 1.50583 -1.63922 -0.44515 -2.52134 -0.02353 3.11784 3.11904 -0.02277 1.40813 -1.73368 -2.61095 -1.41533 -2.63095 -3.11209 1.54786 2.74348 1.52786 1.04672 -0.00838 3.11451 -3.10856 0.01432 0.00976 -3.12700 -3.13161 0.01481 0.00597 -3.14045 -3.11667 0.02009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.011203 0.001030 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.957243e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 19 20 21 21 21 21 22 22 22 23 23 24 24 24 25 26 26 27 32 32 32 36 36 38 38 38 38 39 40 40 43 43 43 44 44 44 45 45 46 46 47 47 48 2 3 5 4 6 18 20 37 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 37 21 37 25 36 37 40 23 27 32 24 28 25 29 54 26 27 30 31 33 34 35 37 54 39 40 43 54 54 41 42 44 45 54 46 49 54 47 50 48 51 48 52 53 1.0887 1.3639 1.4461 1.09 1.408 1.3914 1.2447 3.5177 1.0858 1.3813 1.4762 1.36 1.3975 1.351 1.0864 1.3847 1.0883 1.3903 1.0868 1.385 1.0888 1.3392 2.2472 3.4827 2.139 2.9746 1.9878 2.7212 3.8419 3.3301 1.3959 1.392 1.4899 1.3917 1.0917 1.4034 1.0955 3.5088 1.3996 1.3932 1.0905 1.0888 1.3422 1.3481 1.3385 3.8834 3.9232 1.2809 1.3769 1.5113 3.491 3.0029 1.089 1.0922 1.4004 1.3995 3.4952 1.3918 1.0906 3.6377 1.3912 1.0899 1.3949 1.0908 1.3935 1.0905 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 3 1 1 4 1 1 1 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 8 9 9 16 18 18 18 19 19 19 25 25 25 36 37 23 23 27 22 22 24 23 23 23 25 25 29 21 21 24 25 25 27 22 22 26 22 22 22 33 33 34 21 37 5 5 18 18 20 20 39 39 40 40 21 21 21 38 38 41 38 38 44 45 43 43 46 46 49 43 43 47 44 44 48 45 45 48 46 46 47 24 24 24 24 24 36 36 36 36 38 39 39 1 1 1 3 3 3 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 18 19 19 19 21 21 21 21 21 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 32 32 32 32 32 32 36 36 37 37 37 37 37 37 38 38 38 38 40 40 40 40 40 40 43 43 43 43 44 44 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 54 54 54 54 54 54 54 54 54 54 54 54 3 5 5 4 6 6 18 20 37 20 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 37 16 21 21 19 36 40 25 37 40 36 37 40 40 40 27 32 32 24 28 28 25 29 54 29 54 54 24 26 26 27 30 30 26 31 31 33 34 35 34 35 35 54 54 21 36 20 36 21 36 40 43 43 54 38 41 42 41 42 42 44 45 45 54 46 49 49 54 54 47 50 50 48 51 51 48 52 52 47 53 53 36 38 39 43 44 38 39 43 44 44 43 44 122.1351 116.4576 121.401 120.5767 119.6376 119.7856 117.2361 121.7003 144.6998 121.0588 120.5433 117.9309 121.3424 119.9711 123.7178 116.2944 122.5328 117.2007 120.2653 119.8134 119.932 120.2496 120.1657 119.08 120.7536 121.845 118.2615 119.8929 121.1021 122.7547 116.1425 119.4756 126.331 109.237 135.1816 119.6912 114.6511 125.638 76.7736 106.8057 78.1514 91.7406 105.3187 75.9968 85.1982 124.9685 94.904 112.3487 139.7026 119.826 118.4945 121.6375 120.4896 119.8438 119.6644 120.0998 118.4485 97.9753 121.4466 101.3713 69.5813 118.4628 122.3272 118.8798 120.9643 120.156 118.8763 119.7389 120.056 120.2024 112.1516 111.538 112.8531 105.879 107.2015 106.7928 88.1108 156.2233 52.528 68.0684 40.7111 65.4962 61.3936 61.1903 126.8426 115.9771 117.1568 134.8221 102.8823 85.3131 90.2629 121.7855 119.5982 117.8493 119.077 122.6887 118.0414 103.966 121.1168 117.8734 121.0099 110.5063 86.0839 121.1102 119.0041 119.8442 120.1236 119.9447 119.9317 120.2194 119.244 120.5278 119.3749 120.2717 120.3528 67.5584 61.1044 59.2257 83.0416 102.2698 82.2722 100.0733 78.937 97.0837 41.1738 41.9436 49.3468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A128 A129 A130 18 19 18 21 21 21 25 36 25 19 18 19 -1 -1 -2 168.5142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.5793 184.5142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 20 20 1 1 3 3 7 7 6 6 18 18 6 6 6 9 9 9 8 8 19 19 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 5 5 5 8 8 8 5 5 8 8 8 8 9 9 9 9 16 16 16 16 9 16 19 19 36 36 37 37 40 40 18 25 40 19 19 25 25 40 40 18 18 18 19 19 19 25 25 25 36 36 36 37 37 37 27 27 32 32 23 23 32 32 23 23 23 27 27 27 22 22 22 28 28 28 23 23 29 29 54 54 23 23 23 23 23 25 25 25 25 25 29 29 29 29 29 21 21 24 24 25 25 30 30 54 54 54 21 21 21 21 21 37 37 37 37 37 39 39 39 43 43 43 54 54 54 39 39 40 40 40 40 40 38 38 45 45 38 38 44 44 54 54 45 45 45 43 43 49 49 54 54 46 46 46 46 49 49 49 49 43 43 50 50 44 44 51 51 45 45 52 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 3 3 3 3 5 5 5 5 5 5 6 6 6 6 18 18 18 18 37 37 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 19 19 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 25 25 25 25 37 37 21 21 21 21 21 21 21 21 36 36 25 25 25 25 25 25 25 25 36 36 36 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 23 23 23 23 27 27 27 27 32 32 32 32 32 32 24 24 24 24 24 24 25 25 25 25 25 25 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 26 26 26 26 27 27 27 27 37 37 37 54 54 54 54 54 54 54 54 54 54 40 40 40 40 40 40 40 40 40 43 43 43 43 54 54 54 44 44 44 44 45 45 45 45 45 45 54 54 54 46 46 46 46 46 46 54 54 54 54 54 54 54 54 47 47 47 47 48 48 48 48 48 48 48 4 6 4 6 18 20 37 18 20 37 7 8 7 8 8 21 8 21 21 36 9 18 9 18 10 19 10 19 5 21 37 5 21 37 11 12 11 12 16 21 16 21 13 14 13 14 15 16 15 16 17 19 17 19 9 21 9 21 19 36 40 19 36 40 24 26 24 26 20 36 18 25 37 40 18 25 37 40 54 54 24 26 24 26 24 26 24 26 54 54 54 5 20 5 20 5 20 38 41 42 38 41 42 38 41 42 38 41 42 38 41 42 24 28 24 28 26 31 26 31 33 34 35 33 34 35 25 29 54 25 29 54 21 26 21 26 21 26 36 38 39 43 44 36 38 39 43 44 36 38 39 43 44 27 30 27 30 22 31 22 31 5 18 20 24 38 39 43 44 24 38 39 43 44 21 41 42 21 41 42 21 41 42 44 45 44 45 24 36 44 46 49 46 49 47 50 47 50 47 50 24 36 39 48 51 48 51 48 51 24 36 38 39 24 36 38 39 48 52 48 52 47 53 47 53 46 53 46 -0.3222 179.7748 -179.3803 0.7166 173.8263 -6.9635 -79.1175 -7.0645 172.1456 99.9916 178.9613 3.8176 -0.9426 -176.0862 8.815 -143.4911 -170.4006 37.2934 -153.4728 161.9777 176.4757 -1.9813 1.3729 -177.0841 20.5615 -159.8244 -160.8701 18.744 -4.577 152.0605 -111.1058 176.914 -26.4485 70.3851 1.8001 -179.0147 -177.8025 1.3826 179.0439 0.5706 -1.3327 -179.806 179.8065 -0.5013 -1.0119 178.6803 179.8932 -0.3872 -0.4164 179.3032 -179.8665 0.4505 -0.1412 -179.8242 0.4197 178.7123 -179.278 -0.9854 174.7052 -13.5132 96.5155 20.0789 -168.1395 -58.1108 97.6142 -95.6813 -54.7739 111.9306 139.8194 -146.5751 -10.9478 164.538 -68.3886 69.9169 170.6841 -13.83 113.2434 -108.4512 111.1953 -71.8049 -76.9762 96.3478 111.1877 -75.4882 172.9156 -13.7603 -0.8846 172.4395 122.3735 -54.7793 38.5583 88.5987 109.9873 -168.1037 -146.7151 2.3196 23.7081 -129.5989 -8.038 109.8888 151.2734 -87.1658 30.7611 60.6991 -177.74 -59.8132 -26.1157 95.4452 -146.6279 -111.4362 10.1247 128.0516 0.0345 179.4921 177.7168 -2.8256 0.2843 179.6879 -177.3232 2.0804 52.7776 -65.7944 173.9809 -129.5841 111.844 -8.3808 -0.1742 -179.3629 -108.314 -179.6328 1.1785 72.2274 173.5533 -0.0053 -7.2829 179.1585 -80.1767 106.2647 133.0589 -133.3989 -109.1524 -146.0751 -134.2634 10.0532 103.5954 127.8419 90.9192 102.7309 -109.4821 -15.9398 8.3067 -28.616 -16.8043 -172.9696 7.7163 0.3277 -178.9864 -0.469 -179.8717 178.8537 -0.549 45.9307 21.1131 66.6837 28.1447 -33.7202 -22.3893 -58.8285 -72.2466 39.0182 -22.8467 -11.5158 -47.955 -61.3731 -92.9388 174.5902 4.8388 85.2171 -7.2539 -177.0053 -14.6464 -107.1175 83.1311 -32.2032 142.6474 149.4384 -35.711 -32.765 35.8197 145.9518 176.2882 -3.7716 1.1978 -178.862 -175.189 2.462 -0.2878 177.3632 -91.4212 86.2298 -93.913 -25.5049 -144.4661 -1.3463 178.6387 178.7154 -1.2996 80.6825 -99.3324 -149.582 -81.0907 -150.7317 -178.3067 88.701 157.1923 87.5513 59.9763 -0.4759 178.4542 -178.1074 0.8227 0.5545 -179.1675 -179.4305 0.8475 0.344 -179.9342 -178.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 21 S 1 1.00 2.7870000000e+00 1.0000000000e+00 S 1 1.00 1.9650000000e+00 1.0000000000e+00 S 1 1.00 6.2430000000e-01 1.0000000000e+00 S 1 1.00 1.4960000000e-01 1.0000000000e+00 S 1 1.00 4.3600000000e-02 1.0000000000e+00 P 1 1.00 5.9990000000e+00 1.0000000000e+00 P 1 1.00 1.4430000000e+00 1.0000000000e+00 P 1 1.00 5.2640000000e-01 1.0000000000e+00 P 1 1.00 8.9900000000e-02 1.0000000000e+00 P 1 1.00 2.6200000000e-02 1.0000000000e+00 D 2 1.00 6.0910000000e+00 1.7190000000e+00 3.7614600000e-02 5.2004790000e-01 D 1 1.00 6.0560000000e-01 1.0000000000e+00 D 1 1.00 1.8830000000e-01 1.0000000000e+00 F 1 1.00 1.4720000000e+00 1.0000000000e+00 37 54 S 3 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 -1.1604798000e+00 1.4198515000e+00 5.8729050000e-01 S 4 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 3.9300000000e-02 8.2377270000e-01 -1.0709181000e+00 -9.0851220000e-01 1.0774049000e+00 S 1 1.00 1.5100000000e-02 1.0000000000e+00 P 3 1.00 1.4680000000e+00 4.1340000000e-01 1.5360000000e-01 -1.3210330000e-01 6.5724100000e-01 4.7564560000e-01 P 2 1.00 1.4580000000e-01 2.7900000000e-02 -1.6805560000e-01 1.0665746000e+00 P 1 1.00 1.1300000000e-02 1.0000000000e+00 36 S 2 1.00 7.2420000000e-01 4.6530000000e-01 -2.9731048000e+00 3.4827643000e+00 S 1 1.00 1.3360000000e-01 1.0000000000e+00 P 2 1.00 1.2900000000e+00 3.1800000000e-01 -2.0923770000e-01 1.1035347000e+00 P 1 1.00 1.0530000000e-01 1.0000000000e+00 1 3 5 6 8 9 10 12 14 16 22 23 24 25 26 27 32 38 40 43 44 45 46 47 48 33 34 35 2 4 7 11 13 15 17 28 29 30 31 41 42 49 50 51 52 53 20 39 18 19 6-31G* 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 46 18 F and up 0 1 2 2 2 598.3336444 162.4298290 51.5714771 16.4888260 5.8287656 -0.05631770 -20.12880360 -105.81979230 -42.57333450 -3.61650860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 73.3806304 14.7550438 17.8350204 12.7111477 9.3292063 3.00036510 32.43500930 459.08303830 -868.06290290 514.47260980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 55.6689877 64.2337771 17.6254952 11.9058155 8.5100832 4.95930990 21.17110290 605.05600920 -726.96418460 396.32748830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 49.9994728 39.7477547 11.4321366 9.1790080 7.5624429 3.05087450 22.25065800 674.83576980 -1040.85540480 505.93751470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 9 No pseudopotential on this center. 34 9 No pseudopotential on this center. 35 9 No pseudopotential on this center. 36 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 55 9 F and up 0 1 2 2 2 2 636.7840130 147.8912446 42.5724911 11.2427883 3.5689707 1.3107462 -0.08051090 -33.43114480 -193.92708870 -56.83014330 -18.65049750 -2.54113990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 40.8648070 10.9329329 2.2294903 3.04999340 37.96775140 45.23406730 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 118.8598171 30.6847958 10.1762999 1.8272850 4.64069510 62.03135330 129.59094810 31.51868250 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 16.0081704 2.6488291 14.5555672 0.6703604 7.30544730 33.27857600 53.12969480 16.21188780 0.00000000 0.00000000 0.00000000 0.00000000 38 6 No pseudopotential on this center. 39 8 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 55 9 F and up 0 1 2 2 2 2 636.7840130 147.8912446 42.5724911 11.2427883 3.5689707 1.3107462 -0.08051090 -33.43114480 -193.92708870 -56.83014330 -18.65049750 -2.54113990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 40.8648070 10.9329329 2.2294903 3.04999340 37.96775140 45.23406730 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 118.8598171 30.6847958 10.1762999 1.8272850 4.64069510 62.03135330 129.59094810 31.51868250 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 16.0081704 2.6488291 14.5555672 0.6703604 7.30544730 33.27857600 53.12969480 16.21188780 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F 2 473 IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 54 54 54 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 C25H18Cs2F3IN2O2Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 916.4102796000002 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0.52978 0.53500 0.54159 0.55524 0.56159 0.56552 0.57146 0.57488 0.57819 0.58391 0.58634 0.58962 0.59673 0.59985 0.60342 0.60405 0.60698 0.61120 0.61323 0.61865 0.61947 0.62724 0.63051 0.63144 0.63717 0.63862 0.64343 0.64436 0.64903 0.65054 0.66146 0.66628 0.67727 0.68112 0.68969 0.69549 0.69797 0.70340 0.70690 0.70923 0.71776 0.71949 0.72610 0.73238 0.73812 0.74371 0.74515 0.75111 0.75487 0.76906 0.77792 0.78618 0.79151 0.79427 0.79972 0.80315 0.81551 0.82063 0.82545 0.83115 0.83637 0.83822 0.84184 0.84903 0.85357 0.85680 0.87200 0.87372 0.88672 0.88987 0.89533 0.90106 0.90981 0.91538 0.92075 0.92243 0.93656 0.94763 0.95518 0.96315 0.96620 0.97371 0.98050 0.98282 0.98796 0.99996 1.01010 1.01257 1.02341 1.02913 1.03713 1.03967 1.04995 1.06281 1.07383 1.08052 1.08507 1.09554 1.10453 1.10999 1.11263 1.11985 1.12630 1.12722 1.14315 1.14975 1.15551 1.16300 1.17678 1.17769 1.18208 1.18679 1.18952 1.19138 1.19728 1.20018 1.21341 1.23232 1.23695 1.24432 1.25116 1.26898 1.27168 1.27460 1.28522 1.29290 1.30732 1.31526 1.33146 1.34097 1.34762 1.35312 1.35602 1.36163 1.36796 1.37555 1.38619 1.39670 1.39979 1.40179 1.40394 1.41344 1.41698 1.43232 1.44345 1.45227 1.45560 1.45687 1.45995 1.47234 1.48083 1.48263 1.48637 1.49105 1.50012 1.50747 1.51818 1.52067 1.52466 1.53235 1.54204 1.54311 1.55574 1.57728 1.58190 1.61127 1.64240 1.66286 1.67961 1.69337 1.70973 1.71794 1.72032 1.72351 1.73063 1.76715 1.77573 1.77927 1.79220 1.80567 1.80964 1.81413 1.81684 1.82582 1.83508 1.84230 1.85327 1.86027 1.86327 1.86795 1.87187 1.88143 1.88590 1.89202 1.89358 1.89825 1.90530 1.90809 1.92312 1.94183 1.94798 1.95237 1.95925 1.96387 1.97292 1.99568 2.01193 2.01647 2.02307 2.03377 2.03682 2.04311 2.04893 2.05040 2.05398 2.06364 2.06480 2.06974 2.07589 2.08890 2.10055 2.10267 2.10853 2.11284 2.11810 2.12802 2.12853 2.13477 2.13956 2.14142 2.15091 2.15606 2.16229 2.16865 2.18034 2.18364 2.19237 2.19894 2.20329 2.20489 2.21315 2.23405 2.24165 2.24888 2.26036 2.27222 2.28156 2.28772 2.29688 2.30475 2.30960 2.31365 2.32560 2.32914 2.34557 2.35732 2.37821 2.40784 2.42609 2.43277 2.44465 2.45544 2.49479 2.50709 2.51570 2.53289 2.55392 2.58011 2.58941 2.59451 2.60087 2.60708 2.61124 2.61484 2.61896 2.62377 2.63323 2.63447 2.63920 2.64089 2.64797 2.65446 2.66046 2.66610 2.67271 2.68363 2.68985 2.70093 2.71043 2.71722 2.72395 2.73651 2.74539 2.76739 2.76825 2.77352 2.77489 2.77802 2.79117 2.80914 2.81702 2.82608 2.83223 2.85626 2.90647 2.91639 2.92972 2.94614 2.95306 2.95828 3.00220 3.03422 3.06715 3.06825 3.07461 3.08278 3.10127 3.11387 3.13948 3.14238 3.14839 3.15919 3.19328 3.23398 3.28684 3.33511 3.41057 3.42182 3.46534 11.99299 23.65552 23.72445 23.85257 44.48850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 C H C H C C H C C C H C H C H C H N N O Pd C C C C C C H H H H C F F F I Cs C O C H H C C C C C C H H H H H Cs -0.252110 0.162176 -0.138675 0.171079 0.528083 -0.251434 0.162448 0.294485 0.302519 -0.191306 0.190402 -0.140315 0.197081 -0.183495 0.196709 0.046554 0.191607 -0.620522 -0.509901 -0.621871 -0.013312 -0.061870 -0.205805 -0.244029 -0.008997 -0.199359 -0.181834 0.191158 0.218367 0.155525 0.178108 0.942237 -0.323723 -0.326998 -0.325511 -0.375982 0.917731 0.400146 -0.702864 -0.512619 0.114486 0.110977 0.019260 -0.237663 -0.152412 -0.175654 -0.177013 -0.182762 0.160394 0.155591 0.152681 0.164548 0.154214 0.839470 -0.00000 -4.4980 -8.7580 -7.9799 12.6733 -240.2204 -233.3214 -248.7586 59.0154 -0.3197 -12.1009 0.5464 7.4454 -7.9918 59.0154 -0.3197 -12.1009 -135.2331 -51.7435 -369.1570 -14.3259 48.2110 -197.1417 -124.1424 -171.9431 -164.6933 -86.8923 -12712.4554 -9480.7450 -5107.2849 1607.3931 572.0025 1077.0312 -167.6953 418.4983 -172.1331 -3507.8425 -2603.0313 -2290.5806 168.5904 199.9504 465.5989 C25H18Cs2F3IN2O2Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 916.4102796000002 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;40,48,46,47,44,45,38,43,39;25,24,26,23,27,22,32,33,34,35;37;54;36;21/E:;(3,4)(5,6);(2,3)(4,5)(8,9,10);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1;1.2,2.3,3.3,4.3,5.3,6.3;;;;/rA:54nC3HC3HC3C3HC3C3C3HC3HC3HC3HNNOPdC3C3C3C3C3C3HHHHCFFFICs3C3OC3HHC3C3C3C3C3C3HHHHHCs2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18s19;;s22;s23;s21s24;s25;s22s26;s23;s24;s26;s27;s22;s32;s32;s32;s21;s20s21s36;;s38;s38;s40;s40;s38;s43;s43;s44;s45;s46s47;s44;s45;s46;s47;s48;s36s39;/rC:-4.3969,1.3754,1.3263;-4.9675,2.2247,.9542;-4.4857,.9526,2.6199;-5.137,1.4656,3.3275;-3.5488,.7,.3694;-3.7272,-.1553,3.044;-3.7738,-.494,4.0745;-2.8531,-.7255,2.139;-1.9795,-1.839,2.5588;-2.2561,-2.6311,3.6764;-3.1588,-2.4536,4.2541;-1.3883,-3.6493,4.0334;-1.5984,-4.2665,4.9048;-.2543,-3.8728,3.2606;.4576,-4.6582,3.5007;-.0451,-3.066,2.1544;.8263,-3.2019,1.516;-2.7139,-.3019,.8542;-.8825,-2.0801,1.8079;-3.5706,.9876,-.8414;-.6302,-.757,.1463;3.908,-2.243,-.1609;3.5351,-1.2614,.7589;2.2242,-.7961,.8024;1.2652,-1.31,-.084;1.6521,-2.2911,-1.004;2.9631,-2.7608,-1.0422;4.2739,-.8611,1.4557;1.9707,-.0177,1.5303;.9278,-2.693,-1.7134;3.2511,-3.5229,-1.7645;5.3342,-2.6717,-.2038;5.7902,-3.0348,1.0052;6.1392,-1.6723,-.6167;5.5424,-3.7029,-1.0315;-.2849,.5834,-2.1966;-3.4845,-1.6159,-2.2776;.8291,2.1081,2.3122;2.1086,2.0597,2.3445;-.0455,1.1645,2.8025;-1.122,1.3287,2.8091;.3423,.3013,3.3479;.2294,3.3145,1.6273;.9079,4.5381,1.6869;-.9275,3.2412,.8433;.4341,5.657,1.0081;-1.3958,4.3511,.1474;-.7193,5.5667,.2288;1.8195,4.5872,2.2834;-1.4436,2.2856,.7508;.9656,6.6065,1.0857;-2.2861,4.2532,-.4747;-1.0848,6.4378,-.3146;2.7918,2.3866,-.5613;/R:/0/N:40,48,46,47,12,14,3,44,45,10,6,1,23,27,24,26,16,38,43,22,25,9,8,5,32,54,37,33,34,35,36,19,18,39,20,21/E:(3,4)(8,9)(13,14)(15,16)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.3,36.5 0.0685209 0.0506261 0.0431025 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 54 MxSgA2= 54. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 587 587 587 587 587 MxSgAt= 54 MxSgA2= 54. 1 Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 53. 16954 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 162 IRICut= 405 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 159 vectors produced by pass 0 Test12= 5.68D-14 1.00D-09 XBig12= 2.12D-01 9.90D-02. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.68D-14 1.00D-09 XBig12= 2.83D-02 3.02D-02. 159 vectors produced by pass 2 Test12= 5.68D-14 1.00D-09 XBig12= 3.93D-04 2.87D-03. 159 vectors produced by pass 3 Test12= 5.68D-14 1.00D-09 XBig12= 2.84D-06 1.75D-04. 159 vectors produced by pass 4 Test12= 5.68D-14 1.00D-09 XBig12= 1.74D-08 1.05D-05. 159 vectors produced by pass 5 Test12= 5.68D-14 1.00D-09 XBig12= 6.51D-11 6.12D-07. 104 vectors produced by pass 6 Test12= 5.68D-14 1.00D-09 XBig12= 1.49D-13 3.71D-08. 2 vectors produced by pass 7 Test12= 5.68D-14 1.00D-09 XBig12= 2.89D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1060 with 165 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 611.899 -71.292 580.796 12.702 -71.252 552.349 -1.76964837e+00 -3.44567797e+00 -3.13951639e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 1 6 1 6 6 1 6 6 6 1 6 1 6 1 6 1 7 7 8 46 6 6 6 6 6 6 1 1 1 1 6 9 9 9 53 55 6 8 6 1 1 6 6 6 6 6 6 1 1 1 1 1 55 -0.000093340 -0.000015838 -0.000096467 0.000010211 0.000011174 -0.000007299 0.000073389 -0.000081281 0.000025314 -0.000005111 -0.000003505 -0.000013328 0.000143815 -0.000005862 0.000030496 0.000029396 0.000029902 -0.000082526 -0.000007599 0.000013772 0.000070031 -0.000015295 -0.000088457 -0.000008985 0.000005435 -0.000016823 -0.000003311 0.000016688 0.000000782 -0.000081684 -0.000010461 -0.000025227 -0.000009693 -0.000063171 0.000046114 0.000005259 -0.000017468 0.000008734 -0.000002374 -0.000016883 -0.000047448 0.000049670 -0.000008552 0.000001379 0.000007353 0.000032090 0.000005852 -0.000084786 0.000005222 0.000011411 0.000024561 -0.000028814 -0.000108055 -0.000020322 -0.000040969 0.000206358 0.000070106 0.000001865 0.000050711 -0.000174066 -0.000134330 -0.000514794 -0.000486394 0.000033834 -0.000011925 0.000034341 -0.000039045 0.000044583 0.000091724 -0.000041161 -0.000018853 -0.000057242 0.000124907 -0.000006501 0.000017404 -0.000056821 0.000046610 0.000041280 0.000010120 -0.000037146 -0.000027233 -0.000005052 -0.000004801 0.000019890 -0.000039069 0.000007415 0.000010578 -0.000009685 -0.000003747 0.000002959 -0.000000511 -0.000008512 0.000008952 0.000027303 0.000001457 0.000012908 -0.000012623 -0.000011149 0.000010448 0.000007905 0.000013508 0.000010554 -0.000008414 -0.000038548 0.000032121 0.000011032 -0.000107681 -0.000091008 0.000004607 0.000077040 0.000214677 0.000054215 -0.000006427 -0.000026600 0.000080137 0.000059038 0.000027534 0.000080001 0.000289540 0.000605247 -0.000073911 0.000009860 -0.000024848 -0.000006107 0.000011004 0.000010144 -0.000054670 0.000013498 0.000012227 -0.000034164 -0.000003805 -0.000076833 0.000024225 0.000017583 -0.000024130 0.000092662 0.000068996 0.000036582 0.000003306 -0.000119819 0.000029619 0.000018752 0.000067016 -0.000012503 0.000027772 0.000003049 0.000015471 -0.000024053 0.000006399 -0.000025909 0.000001968 -0.000001079 -0.000012906 0.000013246 0.000096853 -0.000051564 0.000008381 -0.000001163 -0.000018015 -0.000095206 0.000068809 -0.000007424 0.000605247 0.000092800 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -1700.04853202173 -1700.04853977663 -0.000007754900 -1700.04853982117 -0.000000044542 -1700.04853991363 -0.000000092459 -1700.04853992479 -0.000000011164 -1700.04853992702 -0.000000002228 -1700.04853992722 -0.000000000196 -1700.04853992724 -0.000000000024 -1700.04853993 8 1.572414049052e+03 -1.220500396718e+04 4.798298738113e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884165994 LenY= 12883810182 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT126920.800S Fri May 9 10:33:55 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 24 25 26 27 32 33 34 35 36 37 38 39 40 43 44 45 46 47 48 54 C C C C C C C C C C N N O Pd C C C C C C C F F F I Cs C O C C C C C C C Cs -0.089934 0.032404 0.528083 -0.088986 0.294485 0.302519 -0.000904 0.056766 0.013214 0.238161 -0.620522 -0.509901 -0.621871 -0.013312 -0.061870 -0.014647 -0.025662 -0.008997 -0.043834 -0.003726 0.942237 -0.323723 -0.326998 -0.325511 -0.375982 0.917731 0.400146 -0.702864 -0.287155 0.019260 -0.077269 0.003180 -0.022972 -0.012465 -0.028548 0.839470 -0.00000 -24.81571 -24.80950 -24.80861 -19.14585 -19.10292 -14.44596 -14.38379 -10.49237 -10.30865 -10.30758 -10.29690 -10.28228 -10.27679 -10.26609 -10.26483 -10.25595 -10.25315 -10.25016 -10.24887 -10.24455 -10.24216 -10.23829 -10.23138 -10.22929 -10.22691 -10.22487 -10.22274 -10.22237 -10.21778 -10.21603 -10.21443 -10.14772 -3.31265 -2.06185 -2.04930 -2.02415 -1.33877 -1.25453 -1.24803 -1.00287 -0.98994 -0.98113 -0.97563 -0.93567 -0.90934 -0.86628 -0.83456 -0.82795 -0.79804 -0.79060 -0.77862 -0.74966 -0.73453 -0.72640 -0.72460 -0.70005 -0.66267 -0.65922 -0.65191 -0.62202 -0.61906 -0.60747 -0.60453 -0.59918 -0.59111 -0.58801 -0.58468 -0.57600 -0.55983 -0.54079 -0.51351 -0.50973 -0.50763 -0.50731 -0.50425 -0.49234 -0.49144 -0.49028 -0.48932 -0.48257 -0.47970 -0.47567 -0.46910 -0.46740 -0.46489 -0.45637 -0.44523 -0.44318 -0.43892 -0.43670 -0.43550 -0.43229 -0.42913 -0.41902 -0.41624 -0.41547 -0.41389 -0.40938 -0.39755 -0.39508 -0.39146 -0.38414 -0.38130 -0.37342 -0.36535 -0.36312 -0.34833 -0.34815 -0.34466 -0.33958 -0.33355 -0.32939 -0.31929 -0.31479 -0.30273 -0.30137 -0.29796 -0.29073 -0.27300 -0.27112 -0.26910 -0.25908 -0.25484 -0.24267 -0.23513 -0.23236 -0.23013 -0.22843 -0.22603 -0.21930 -0.20850 -0.19109 -0.18091 -0.13820 -0.05636 -0.04764 -0.04258 -0.03851 -0.03165 -0.02998 -0.02181 -0.02012 -0.01651 -0.00865 0.00030 0.00562 0.00862 0.01972 0.02216 0.02548 0.02664 0.02702 0.03202 0.03931 0.04541 0.05184 0.05878 0.06429 0.06993 0.07717 0.11112 0.11744 0.12243 0.13474 0.14270 0.14424 0.14873 0.15243 0.16021 0.16357 0.17010 0.17494 0.18570 0.18702 0.18908 0.19581 0.20116 0.20209 0.20385 0.21255 0.21425 0.22358 0.22706 0.23464 0.23999 0.24443 0.24757 0.25238 0.25899 0.26259 0.27919 0.28380 0.29291 0.29837 0.30179 0.30725 0.30822 0.32204 0.32751 0.33322 0.33620 0.34034 0.35600 0.36032 0.36870 0.37177 0.38109 0.39184 0.39733 0.40676 0.42208 0.43120 0.43522 0.44817 0.45216 0.46792 0.47486 0.47883 0.48981 0.49345 0.50563 0.51003 0.51419 0.51702 0.52843 0.53348 0.53842 0.55425 0.55873 0.56335 0.57184 0.57452 0.57704 0.58413 0.58638 0.58950 0.59623 0.59972 0.60337 0.60396 0.60628 0.61153 0.61237 0.61777 0.62049 0.62507 0.62947 0.63128 0.63635 0.63775 0.64254 0.64440 0.64875 0.65131 0.66033 0.66600 0.67591 0.67982 0.68931 0.69650 0.69846 0.70162 0.70641 0.70939 0.71701 0.71945 0.72212 0.73096 0.73347 0.74183 0.74396 0.74726 0.74851 0.76681 0.77324 0.78573 0.79224 0.79462 0.79822 0.80261 0.81572 0.81894 0.82387 0.83067 0.83501 0.83781 0.84112 0.84517 0.85011 0.85603 0.87071 0.87408 0.88417 0.88573 0.89145 0.90020 0.90916 0.90981 0.91952 0.92291 0.93331 0.94541 0.95477 0.95870 0.96458 0.97205 0.97568 0.98009 0.98603 0.99333 1.00800 1.01155 1.02135 1.02823 1.03388 1.04027 1.04537 1.05871 1.07118 1.07563 1.08541 1.09304 1.10282 1.10671 1.11114 1.11967 1.12483 1.12689 1.13792 1.14612 1.15147 1.16379 1.17311 1.17616 1.18164 1.18573 1.18878 1.19099 1.19776 1.19887 1.21226 1.22701 1.23438 1.24290 1.24612 1.26664 1.26866 1.27148 1.27874 1.29200 1.30189 1.30933 1.32746 1.33685 1.34390 1.35248 1.35568 1.36118 1.36420 1.36914 1.37448 1.39555 1.39738 1.40176 1.40299 1.41235 1.41553 1.42895 1.44233 1.44814 1.45383 1.45624 1.45913 1.47117 1.48005 1.48185 1.48652 1.48989 1.50107 1.50755 1.51642 1.51879 1.52464 1.53208 1.54132 1.54264 1.55665 1.57781 1.58724 1.61064 1.63404 1.65957 1.67976 1.68951 1.71047 1.71610 1.71981 1.72396 1.73042 1.76394 1.77507 1.77793 1.79093 1.80292 1.80933 1.81257 1.81671 1.82379 1.83100 1.84069 1.85193 1.85912 1.86178 1.86614 1.87411 1.88159 1.88466 1.89109 1.89244 1.89726 1.90420 1.90668 1.92062 1.93722 1.94648 1.95129 1.95676 1.96457 1.97281 1.99373 2.00923 2.01431 2.02256 2.03383 2.03588 2.04161 2.04672 2.04988 2.05771 2.06364 2.06719 2.07153 2.07420 2.08479 2.09900 2.10217 2.10695 2.11254 2.11825 2.12487 2.12764 2.13404 2.13909 2.14039 2.15053 2.15593 2.16044 2.16868 2.17644 2.18193 2.18906 2.19812 2.20200 2.20447 2.21350 2.23149 2.24177 2.24912 2.25959 2.27017 2.28134 2.28758 2.29707 2.30411 2.30971 2.31360 2.32463 2.32668 2.34558 2.35610 2.37410 2.40309 2.42466 2.42952 2.44415 2.45226 2.49469 2.50539 2.51896 2.53134 2.55184 2.57647 2.59028 2.59359 2.59944 2.60495 2.60841 2.61258 2.61842 2.62111 2.63148 2.63589 2.63982 2.63990 2.64639 2.65236 2.65978 2.66561 2.67212 2.68427 2.69124 2.69924 2.70720 2.71432 2.72693 2.73471 2.74535 2.76537 2.76661 2.77286 2.77429 2.77544 2.78939 2.80913 2.81356 2.82364 2.83143 2.85180 2.90411 2.91404 2.92596 2.94456 2.94604 2.95444 2.99850 3.03152 3.05893 3.06857 3.07534 3.08232 3.09021 3.10840 3.13902 3.14291 3.14860 3.15840 3.18796 3.22819 3.28530 3.33527 3.40844 3.41962 3.46570 11.92929 23.64281 23.72319 23.84717 44.48284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 C H C H C C H C C C H C H C H C H N N O Pd C C C C C C H H H H C F F F I Cs C O C H H C C C C C C H H H H H Cs -0.252348 0.162987 -0.138108 0.171980 0.526920 -0.251112 0.163485 0.297284 0.300276 -0.192163 0.190887 -0.139197 0.197778 -0.184281 0.197551 0.050677 0.193017 -0.624127 -0.513616 -0.620636 -0.003715 -0.061975 -0.208081 -0.239837 -0.017872 -0.203970 -0.182310 0.193567 0.224533 0.163206 0.178456 0.942625 -0.323445 -0.326568 -0.325436 -0.367083 0.919573 0.400514 -0.705663 -0.521954 0.110366 0.107710 0.010959 -0.234558 -0.158466 -0.176877 -0.176689 -0.184139 0.162480 0.159187 0.153417 0.165032 0.154544 0.835217 -0.00000 -2.51355051e+00 -3.44329215e+00 -3.32614861e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3888 -8.7520 -8.4542 13.7436 -233.0090 -236.6607 -251.3379 57.7508 1.0643 -15.5235 7.3269 3.6752 -11.0020 57.7508 1.0643 -15.5235 -216.2560 -52.7810 -377.6885 -22.8486 32.5552 -222.0026 -141.8846 -161.4704 -149.6943 -86.1159 -12466.5592 -9505.4275 -5240.9150 1600.0052 718.2464 994.9698 -267.3058 428.2370 -234.7366 -3536.1908 -2567.6577 -2314.3510 154.5386 175.8611 425.2876 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1700.0485399 5.425E-9 4.911E-6 2.9506252,4.6197737,-7.5703989,43.1681114,0.20663,-11.0531742 C01 [X(C25H18Cs2F3I1N2O2Pd1)] -2.3527062 -3.5997523 -3.2778069 0.000001208 0.000006105 -0.000007123 0.000002689 0.000005667 -0.000006882 -0.000000702 0.000007366 -0.000005472 -0.000000146 0.000009412 -0.000006604 0.000002100 0.000002713 -0.000004260 -0.000002032 0.000007875 -0.000002643 -0.000003642 0.000008357 -0.000002626 -0.000001115 0.000003641 -0.000002761 -0.000004027 0.000004343 0.000000914 -0.000005919 0.000005794 0.000001383 -0.000006187 0.000007900 0.000000250 -0.000007454 0.000005047 0.000003194 -0.000009288 0.000006690 0.000003936 -0.000007163 0.000002893 0.000004365 -0.000008431 0.000002233 0.000006565 -0.000005129 0.000001194 0.000003414 -0.000004478 -0.000000653 0.000004899 -0.000002615 0.000003700 -0.000004164 -0.000004676 0.000002225 0.000003030 0.000001043 -0.000000589 -0.000001819 -0.000001191 -0.000000895 -0.000000269 -0.000001612 -0.000006400 0.000006106 -0.000001303 -0.000005168 0.000004398 0.000001429 -0.000004919 0.000003062 -0.000001297 -0.000003241 0.000002688 -0.000001362 -0.000005090 0.000004820 -0.000002037 -0.000007676 0.000007282 -0.000001346 -0.000005195 0.000005093 0.000002343 -0.000000749 0.000001704 -0.000000843 -0.000004934 0.000004690 -0.000001980 -0.000008084 0.000007679 -0.000002459 -0.000009069 0.000008734 -0.000003949 -0.000008356 0.000009457 -0.000000437 -0.000010248 0.000008515 -0.000002909 -0.000009840 0.000009779 0.000002170 -0.000001281 -0.000000819 0.000003199 -0.000000504 0.000000651 0.000002493 0.000001048 -0.000002580 -0.000000802 -0.000000669 -0.000000867 -0.000000375 0.000001537 0.000001617 0.000000624 0.000004234 -0.000002104 -0.000001315 0.000002427 -0.000000761 0.000004268 0.000001207 -0.000004667 0.000007159 -0.000002258 -0.000005717 0.000005856 -0.000000796 -0.000003829 0.000007960 -0.000000753 -0.000006143 0.000006068 -0.000000237 -0.000006894 0.000007876 -0.000000490 -0.000008105 0.000005758 -0.000000744 -0.000004772 0.000003076 0.000002562 -0.000004305 0.000009077 -0.000001538 -0.000007509 0.000008585 0.000002317 -0.000007337 0.000009941 -0.000000533 -0.000009095 0.000003299 -0.000007577 0.000001901 916.4102796000002 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;40,48,46,47,44,45,38,43,39;25,24,26,23,27,22,32,33,34,35;37;54;36;21/E:;(3,4)(5,6);(2,3)(4,5)(8,9,10);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1;1.2,2.3,3.3,4.3,5.3,6.3;;;;/rA:54nC3HC3HC3C3HC3C3C3HC3HC3HC3HNNOPdC3C3C3C3C3C3HHHHCFFFICs3C3OC3HHC3C3C3C3C3C3HHHHHCs2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18s19;;s22;s23;s21s24;s25;s22s26;s23;s24;s26;s27;s22;s32;s32;s32;s21;s20s21s36;;s38;s38;s40;s40;s38;s43;s43;s44;s45;s46s47;s44;s45;s46;s47;s48;s36s39;/rC:-4.522,1.2649,1.2034;-5.1096,2.0873,.799;-4.6225,.8733,2.5059;-5.301,1.3854,3.1881;-3.6375,.5898,.2797;-3.8406,-.2007,2.9724;-3.8965,-.5138,4.0105;-2.9341,-.7686,2.0984;-2.0369,-1.845,2.5628;-2.3113,-2.6156,3.6958;-3.2293,-2.4494,4.2527;-1.4216,-3.5987,4.0949;-1.6299,-4.1989,4.9785;-.2676,-3.8091,3.3484;.4618,-4.567,3.6216;-.0612,-3.0255,2.2251;.8253,-3.1525,1.606;-2.7834,-.3745,.8055;-.9199,-2.0736,1.838;-3.6453,.8452,-.9384;-.675,-.7872,.1467;3.9087,-2.1484,-.0411;3.4911,-1.1545,.8457;2.1669,-.7265,.8539;1.2393,-1.2907,-.0354;1.6709,-2.2838,-.9223;2.9953,-2.7161,-.9249;4.2053,-.715,1.5447;1.8779,.0629,1.5563;.9716,-2.7247,-1.6335;3.3181,-3.488,-1.6216;5.3471,-2.5365,-.0475;5.7909,-2.8548,1.1786;6.1307,-1.5252,-.4724;5.5998,-3.5823,-.8439;-.3251,.5015,-2.2244;-3.4586,-1.791,-2.3036;.6619,2.1742,2.2615;1.9415,2.1637,2.3177;-.1943,1.2186,2.7611;-1.2749,1.3516,2.7444;.2079,.3815,3.3358;.0408,3.3445,1.5345;.6828,4.5885,1.5737;-1.099,3.2174,.7325;.1899,5.6751,.8573;-1.5859,4.2948,-.0007;-.946,5.5312,.0605;1.5816,4.6793,2.1848;-1.5858,2.2452,.6562;.6925,6.6413,.9192;-2.4615,4.1551,-.6355;-1.3261,6.377,-.5121;2.6683,2.4349,-.5833;/R:/0/N:40,48,46,47,12,14,3,44,45,10,6,1,23,27,24,26,16,38,43,22,25,9,8,5,32,54,37,33,34,35,36,19,18,39,20,21/E:(3,4)(8,9)(13,14)(15,16)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.3,36.5 Gaussian 16 GINC-AMD15 ALLEDOS opt freq ES64L-G16RevA.03 156 C1[X(C25H18Cs2F3IN2O2Pd)] RM06 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 916.4102796000002 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;40,48,46,47,44,45,38,43,39;25,24,26,23,27,22,32,33,34,35;37;54;36;21/E:;(3,4)(5,6);(2,3)(4,5)(8,9,10);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1;1.2,2.3,3.3,4.3,5.3,6.3;;;;/rA:54nC3HC3HC3C3HC3C3C3HC3HC3HC3HNNOPdC3C3C3C3C3C3HHHHCFFFICs3C3OC3HHC3C3C3C3C3C3HHHHHCs2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18s19;;s22;s23;s21s24;s25;s22s26;s23;s24;s26;s27;s22;s32;s32;s32;s21;s20s21s36;;s38;s38;s40;s40;s38;s43;s43;s44;s45;s46s47;s44;s45;s46;s47;s48;s36s39;/rC:-4.3969,1.3754,1.3263;-4.9675,2.2247,.9542;-4.4857,.9526,2.6199;-5.137,1.4656,3.3275;-3.5488,.7,.3694;-3.7272,-.1553,3.044;-3.7738,-.494,4.0745;-2.8531,-.7255,2.139;-1.9795,-1.839,2.5588;-2.2561,-2.6311,3.6764;-3.1588,-2.4536,4.2541;-1.3883,-3.6493,4.0334;-1.5984,-4.2665,4.9048;-.2543,-3.8728,3.2606;.4576,-4.6582,3.5007;-.0451,-3.066,2.1544;.8263,-3.2019,1.516;-2.7139,-.3019,.8542;-.8825,-2.0801,1.8079;-3.5706,.9876,-.8414;-.6302,-.757,.1463;3.908,-2.243,-.1609;3.5351,-1.2614,.7589;2.2242,-.7961,.8024;1.2652,-1.31,-.084;1.6521,-2.2911,-1.004;2.9631,-2.7608,-1.0422;4.2739,-.8611,1.4557;1.9707,-.0177,1.5303;.9278,-2.693,-1.7134;3.2511,-3.5229,-1.7645;5.3342,-2.6717,-.2038;5.7902,-3.0348,1.0052;6.1392,-1.6723,-.6167;5.5424,-3.7029,-1.0315;-.2849,.5834,-2.1966;-3.4845,-1.6159,-2.2776;.8291,2.1081,2.3122;2.1086,2.0597,2.3445;-.0455,1.1645,2.8025;-1.122,1.3287,2.8091;.3423,.3013,3.3479;.2294,3.3145,1.6273;.9079,4.5381,1.6869;-.9275,3.2412,.8433;.4341,5.657,1.0081;-1.3958,4.3511,.1474;-.7193,5.5667,.2288;1.8195,4.5872,2.2834;-1.4436,2.2856,.7508;.9656,6.6065,1.0857;-2.2861,4.2532,-.4747;-1.0848,6.4378,-.3146;2.7918,2.3866,-.5613;/R:/0/N:40,48,46,47,12,14,3,44,45,10,6,1,23,27,24,26,16,38,43,22,25,9,8,5,32,54,37,33,34,35,36,19,18,39,20,21/E:(3,4)(8,9)(13,14)(15,16)(28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.3,36.5 opt freq Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 14 14 16 106 12 12 12 12 12 12 1 1 1 1 12 19 19 19 127 133 12 16 12 1 1 12 12 12 12 12 12 1 1 1 1 1 133 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 105.9032000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 126.9004000 132.9054290 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 132.9054290 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 5 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 0 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 5.6000000 237.3600000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 5830.0000000 0.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/263296/Gau-172941.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 19 20 21 21 21 21 22 22 22 23 23 24 24 24 25 26 26 27 32 32 32 36 36 38 38 38 38 39 40 40 43 43 43 44 44 44 45 45 46 46 47 47 48 2 3 5 4 6 18 20 37 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 37 21 37 25 36 37 40 23 27 32 24 28 25 29 54 26 27 30 31 33 34 35 37 54 39 40 43 54 54 41 42 44 45 54 46 49 54 47 50 48 51 48 52 53 1.0887 1.3639 1.4461 1.09 1.408 1.3914 1.2447 3.5177 1.0858 1.3813 1.4762 1.36 1.3975 1.351 1.0864 1.3847 1.0883 1.3903 1.0868 1.385 1.0888 1.3392 2.2472 3.4827 2.139 2.9746 1.9878 2.7212 3.8419 3.3301 1.3959 1.392 1.4899 1.3917 1.0917 1.4034 1.0955 3.5088 1.3996 1.3932 1.0905 1.0888 1.3422 1.3481 1.3385 3.8834 3.9232 1.2809 1.3769 1.5113 3.491 3.0029 1.089 1.0922 1.4004 1.3995 3.4952 1.3918 1.0906 3.6377 1.3912 1.0899 1.3949 1.0908 1.3935 1.0905 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 3 1 1 4 1 1 1 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 8 9 9 16 18 18 18 19 19 19 25 25 25 36 37 23 23 27 22 22 24 23 23 23 25 25 29 21 21 24 25 25 27 22 22 26 22 22 22 33 33 34 21 37 5 5 18 18 20 20 39 39 40 40 21 21 21 38 38 41 38 38 44 45 43 43 46 46 49 43 43 47 44 44 48 45 45 48 46 46 47 24 24 24 24 24 36 36 36 36 38 39 39 1 1 1 3 3 3 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 18 19 19 19 21 21 21 21 21 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 32 32 32 32 32 32 36 36 37 37 37 37 37 37 38 38 38 38 40 40 40 40 40 40 43 43 43 43 44 44 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 54 54 54 54 54 54 54 54 54 54 54 54 3 5 5 4 6 6 18 20 37 20 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 37 16 21 21 19 36 40 25 37 40 36 37 40 40 40 27 32 32 24 28 28 25 29 54 29 54 54 24 26 26 27 30 30 26 31 31 33 34 35 34 35 35 54 54 21 36 20 36 21 36 40 43 43 54 38 41 42 41 42 42 44 45 45 54 46 49 49 54 54 47 50 50 48 51 51 48 52 52 47 53 53 36 38 39 43 44 38 39 43 44 44 43 44 122.1351 116.4576 121.401 120.5767 119.6376 119.7856 117.2361 121.7003 144.6998 121.0588 120.5433 117.9309 121.3424 119.9711 123.7178 116.2944 122.5328 117.2007 120.2653 119.8134 119.932 120.2496 120.1657 119.08 120.7536 121.845 118.2615 119.8929 121.1021 122.7547 116.1425 119.4756 126.331 109.237 135.1816 119.6912 114.6511 125.638 76.7736 106.8057 78.1514 91.7406 105.3187 75.9968 85.1982 124.9685 94.904 112.3487 139.7026 119.826 118.4945 121.6375 120.4896 119.8438 119.6644 120.0998 118.4485 97.9753 121.4466 101.3713 69.5813 118.4628 122.3272 118.8798 120.9643 120.156 118.8763 119.7389 120.056 120.2024 112.1516 111.538 112.8531 105.879 107.2015 106.7928 88.1108 156.2233 52.528 68.0684 40.7111 65.4962 61.3936 61.1903 126.8426 115.9771 117.1568 134.8221 102.8823 85.3131 90.2629 121.7855 119.5982 117.8493 119.077 122.6887 118.0414 103.966 121.1168 117.8734 121.0099 110.5063 86.0839 121.1102 119.0041 119.8442 120.1236 119.9447 119.9317 120.2194 119.244 120.5278 119.3749 120.2717 120.3528 67.5584 61.1044 59.2257 83.0416 102.2698 82.2722 100.0733 78.937 97.0837 41.1738 41.9436 49.3468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A128 A129 A130 A131 18 19 18 19 21 21 21 21 25 36 25 36 19 18 19 18 -1 -1 -2 -2 168.5142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.5793 184.5142 188.2184 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 20 20 1 1 3 3 7 7 6 6 18 18 6 6 6 9 9 9 8 8 19 19 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 5 5 5 8 8 8 5 5 8 8 8 8 9 9 9 9 16 16 16 16 9 16 19 19 36 36 37 37 40 40 18 25 40 19 19 25 25 40 40 18 18 18 19 19 19 25 25 25 36 36 36 37 37 37 27 27 32 32 23 23 32 32 23 23 23 27 27 27 22 22 22 28 28 28 23 23 29 29 54 54 23 23 23 23 23 25 25 25 25 25 29 29 29 29 29 21 21 24 24 25 25 30 30 54 54 54 21 21 21 21 21 37 37 37 37 37 39 39 39 43 43 43 54 54 54 39 39 40 40 40 40 40 38 38 45 45 38 38 44 44 54 54 45 45 45 43 43 49 49 54 54 46 46 46 46 49 49 49 49 43 43 50 50 44 44 51 51 45 45 52 52 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 3 3 3 3 5 5 5 5 5 5 6 6 6 6 18 18 18 18 37 37 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 19 19 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 25 25 25 25 37 37 21 21 21 21 21 21 21 21 36 36 25 25 25 25 25 25 25 25 36 36 36 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 23 23 23 23 27 27 27 27 32 32 32 32 32 32 24 24 24 24 24 24 25 25 25 25 25 25 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 26 26 26 26 27 27 27 27 37 37 37 54 54 54 54 54 54 54 54 54 54 40 40 40 40 40 40 40 40 40 43 43 43 43 54 54 54 44 44 44 44 45 45 45 45 45 45 54 54 54 46 46 46 46 46 46 54 54 54 54 54 54 54 54 47 47 47 47 48 48 48 48 48 48 48 48 4 6 4 6 18 20 37 18 20 37 7 8 7 8 8 21 8 21 21 36 9 18 9 18 10 19 10 19 5 21 37 5 21 37 11 12 11 12 16 21 16 21 13 14 13 14 15 16 15 16 17 19 17 19 9 21 9 21 19 36 40 19 36 40 24 26 24 26 20 36 18 25 37 40 18 25 37 40 54 54 24 26 24 26 24 26 24 26 54 54 54 5 20 5 20 5 20 38 41 42 38 41 42 38 41 42 38 41 42 38 41 42 24 28 24 28 26 31 26 31 33 34 35 33 34 35 25 29 54 25 29 54 21 26 21 26 21 26 36 38 39 43 44 36 38 39 43 44 36 38 39 43 44 27 30 27 30 22 31 22 31 5 18 20 24 38 39 43 44 24 38 39 43 44 21 41 42 21 41 42 21 41 42 44 45 44 45 24 36 44 46 49 46 49 47 50 47 50 47 50 24 36 39 48 51 48 51 48 51 24 36 38 39 24 36 38 39 48 52 48 52 47 53 47 53 46 53 46 53 -0.3222 179.7748 -179.3803 0.7166 173.8263 -6.9635 -79.1175 -7.0645 172.1456 99.9916 178.9613 3.8176 -0.9426 -176.0862 8.815 -143.4911 -170.4006 37.2934 -153.4728 161.9777 176.4757 -1.9813 1.3729 -177.0841 20.5615 -159.8244 -160.8701 18.744 -4.577 152.0605 -111.1058 176.914 -26.4485 70.3851 1.8001 -179.0147 -177.8025 1.3826 179.0439 0.5706 -1.3327 -179.806 179.8065 -0.5013 -1.0119 178.6803 179.8932 -0.3872 -0.4164 179.3032 -179.8665 0.4505 -0.1412 -179.8242 0.4197 178.7123 -179.278 -0.9854 174.7052 -13.5132 96.5155 20.0789 -168.1395 -58.1108 97.6142 -95.6813 -54.7739 111.9306 139.8194 -146.5751 -10.9478 164.538 -68.3886 69.9169 170.6841 -13.83 113.2434 -108.4512 111.1953 -71.8049 -76.9762 96.3478 111.1877 -75.4882 172.9156 -13.7603 -0.8846 172.4395 122.3735 -54.7793 38.5583 88.5987 109.9873 -168.1037 -146.7151 2.3196 23.7081 -129.5989 -8.038 109.8888 151.2734 -87.1658 30.7611 60.6991 -177.74 -59.8132 -26.1157 95.4452 -146.6279 -111.4362 10.1247 128.0516 0.0345 179.4921 177.7168 -2.8256 0.2843 179.6879 -177.3232 2.0804 52.7776 -65.7944 173.9809 -129.5841 111.844 -8.3808 -0.1742 -179.3629 -108.314 -179.6328 1.1785 72.2274 173.5533 -0.0053 -7.2829 179.1585 -80.1767 106.2647 133.0589 -133.3989 -109.1524 -146.0751 -134.2634 10.0532 103.5954 127.8419 90.9192 102.7309 -109.4821 -15.9398 8.3067 -28.616 -16.8043 -172.9696 7.7163 0.3277 -178.9864 -0.469 -179.8717 178.8537 -0.549 45.9307 21.1131 66.6837 28.1447 -33.7202 -22.3893 -58.8285 -72.2466 39.0182 -22.8467 -11.5158 -47.955 -61.3731 -92.9388 174.5902 4.8388 85.2171 -7.2539 -177.0053 -14.6464 -107.1175 83.1311 -32.2032 142.6474 149.4384 -35.711 -32.765 35.8197 145.9518 176.2882 -3.7716 1.1978 -178.862 -175.189 2.462 -0.2878 177.3632 -91.4212 86.2298 -93.913 -25.5049 -144.4661 -1.3463 178.6387 178.7154 -1.2996 80.6825 -99.3324 -149.582 -81.0907 -150.7317 -178.3067 88.701 157.1923 87.5513 59.9763 -0.4759 178.4542 -178.1074 0.8227 0.5545 -179.1675 -179.4305 0.8475 0.344 -179.9342 -178.5723 1.1496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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 0.00026 0.00045 0.00092 0.00219 0.00238 0.00313 0.00350 0.00416 0.00501 0.00574 0.00634 0.00666 0.00700 0.00720 0.00819 0.00873 0.00914 0.00968 0.01024 0.01078 0.01274 0.01327 0.01382 0.01433 0.01456 0.01491 0.01503 0.01541 0.01607 0.01618 0.01691 0.01737 0.01760 0.01829 0.01855 0.01978 0.01995 0.02048 0.02093 0.02101 0.02144 0.02173 0.02205 0.02255 0.02307 0.02342 0.02371 0.02386 0.02515 0.02624 0.02662 0.02700 0.02713 0.02806 0.02911 0.03102 0.03376 0.03644 0.03756 0.03922 0.04088 0.04602 0.04966 0.05261 0.05650 0.06316 0.06872 0.07421 0.08913 0.09215 0.09574 0.10334 0.10526 0.10995 0.11153 0.11244 0.11438 0.11789 0.11804 0.11866 0.11880 0.12132 0.12165 0.12710 0.12814 0.12898 0.13029 0.13437 0.14051 0.15231 0.15593 0.16751 0.17491 0.17551 0.18689 0.18763 0.18768 0.19030 0.19398 0.20301 0.21115 0.23935 0.24467 0.25803 0.26714 0.26845 0.26986 0.28133 0.28863 0.29791 0.31426 0.34254 0.34387 0.34582 0.35145 0.35171 0.35221 0.35332 0.35535 0.35562 0.35609 0.35731 0.35882 0.35920 0.35977 0.36022 0.36175 0.36365 0.36494 0.36506 0.36606 0.37253 0.37454 0.39518 0.40658 0.41184 0.42103 0.42392 0.42429 0.43980 0.44155 0.46058 0.46525 0.47185 0.47956 0.48076 0.49578 0.50392 0.51192 0.51608 0.53208 0.53925 0.54634 0.56024 0.65579 R30 D64 D61 D96 D98 1 0.48106 0.20048 0.18111 0.17936 0.15737 D97 A44 D99 D100 D101 Angle between quadratic step and forces= 75.55 degrees. 1 2 0.00077524 0.00000086 0.00000080 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 2.05730 2.57732 2.73276 2.05975 2.66072 2.62929 2.35207 6.64744 2.05180 2.61034 2.78965 2.56999 2.64082 2.55309 2.05301 2.61673 2.05660 2.62736 2.05381 2.61732 2.05749 2.53070 4.24651 6.58126 4.04207 5.62126 3.75642 5.14242 7.26008 6.29294 2.63795 2.63049 2.81543 2.62987 2.06302 2.65205 2.07014 6.63063 2.64482 2.63272 2.06083 2.05751 2.53645 2.54747 2.52949 7.33857 7.41380 2.42054 2.60189 2.85586 6.59696 5.67464 2.05782 2.06395 2.64639 2.64462 6.60502 2.63010 2.06097 6.87427 2.62905 2.05969 2.63604 2.06138 2.63337 2.06082 2.05950 2.13166 2.03257 2.11885 2.10446 2.08807 2.09065 2.04616 2.12407 2.52549 2.11287 2.10388 2.05828 2.11782 2.09389 2.15928 2.02972 2.13860 2.04554 2.09903 2.09114 2.09321 2.09875 2.09729 2.07834 2.10755 2.12660 2.06405 2.09253 2.11363 2.14247 2.02707 2.08524 2.20489 1.90654 2.35936 2.08901 2.00104 2.19280 1.33995 1.86411 1.36400 1.60118 1.83816 1.32639 1.48699 2.18111 1.65639 1.96086 2.43827 2.09136 2.06812 2.12297 2.10294 2.09167 2.08854 2.09614 2.06732 1.70999 2.11964 1.76926 1.21442 2.06757 2.13501 2.07484 2.11123 2.09712 2.07478 2.08984 2.09537 2.09793 1.95741 1.94671 1.96966 1.84794 1.87102 1.86389 1.53782 2.72661 0.91679 1.18802 0.71054 1.14312 1.07152 1.06797 2.21382 2.02418 2.04477 2.35309 1.79564 1.48899 1.57539 2.12556 2.08738 2.05686 2.07829 2.14132 2.06021 1.81455 2.11389 2.05728 2.11202 1.92870 1.50245 2.11377 2.07701 2.09168 2.09655 2.09343 2.09320 2.09823 2.08120 2.10361 2.08349 2.09914 2.10055 1.17912 1.06647 1.03368 1.44935 1.78494 1.43592 1.74661 1.37771 1.69443 0.71862 0.73205 0.86126 2.94113 3.20406 3.22038 3.28503 -0.00562 3.13766 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0.00035 0.00017 0.00026 0.00008 0.00049 0.00031 0.00028 0.00010 0.00023 0.00020 0.00027 0.00004 0.00005 -0.00011 -0.00011 0.00019 0.00019 -0.00031 -0.00028 -0.00028 -0.00032 -0.00029 -0.00029 -0.00025 -0.00023 -0.00023 -0.00034 -0.00032 -0.00031 -0.00049 -0.00047 -0.00046 -0.00000 -0.00000 0.00065 0.00065 0.00000 0.00000 -0.00066 -0.00066 0.00222 0.00226 0.00214 0.00287 0.00292 0.00280 0.00006 0.00005 0.00027 0.00007 0.00005 0.00027 -0.00030 -0.00013 -0.00028 -0.00011 -0.00029 -0.00012 0.00016 0.00009 0.00008 0.00007 0.00008 0.00020 0.00012 0.00011 0.00010 0.00011 0.00009 0.00001 0.00000 -0.00001 0.00000 0.00031 0.00024 0.00013 0.00006 -0.00007 -0.00007 -0.00000 -0.00000 0.00114 0.00112 0.00115 -0.00015 -0.00018 -0.00017 -0.00018 -0.00030 -0.00111 -0.00114 -0.00113 -0.00114 -0.00126 -0.00001 0.00007 -0.00010 -0.00005 0.00003 -0.00014 0.00013 0.00020 0.00004 0.00013 -0.00003 0.00016 0.00001 -0.00009 0.00005 -0.00010 -0.00018 -0.00014 -0.00003 0.00001 0.00022 0.00017 0.00006 0.00002 0.00052 0.00048 -0.00000 0.00013 0.00007 -0.00002 -0.00000 -0.00006 -0.00004 0.00019 0.00021 -0.00006 0.00006 -0.00008 0.00001 0.00000 0.00013 -0.00001 0.00008 -0.00004 -0.00007 -0.00000 -0.00003 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00003 2.05729 2.57732 2.73276 2.05975 2.66072 2.62929 2.35206 6.64743 2.05180 2.61034 2.78965 2.56999 2.64083 2.55308 2.05301 2.61673 2.05660 2.62736 2.05381 2.61732 2.05749 2.53070 4.24649 6.58107 4.04206 5.62146 3.75645 5.14236 7.25953 6.29393 2.63796 2.63047 2.81543 2.62986 2.06302 2.65207 2.07015 6.63030 2.64482 2.63273 2.06083 2.05751 2.53648 2.54745 2.52948 7.33860 7.41377 2.42055 2.60188 2.85586 6.59710 5.67476 2.05782 2.06395 2.64640 2.64462 6.60446 2.63010 2.06097 6.87272 2.62905 2.05970 2.63604 2.06138 2.63337 2.06081 2.05950 2.13165 2.03258 2.11885 2.10446 2.08807 2.09065 2.04615 2.12408 2.52544 2.11287 2.10388 2.05828 2.11783 2.09390 2.15928 2.02972 2.13861 2.04553 2.09902 2.09114 2.09321 2.09875 2.09728 2.07834 2.10755 2.12660 2.06405 2.09253 2.11362 2.14247 2.02708 2.08525 2.20491 1.90656 2.35929 2.08901 2.00105 2.19278 1.33995 1.86409 1.36398 1.60113 1.83810 1.32633 1.48706 2.18102 1.65642 1.96083 2.43835 2.09136 2.06800 2.12311 2.10295 2.09164 2.08856 2.09613 2.06729 1.71013 2.11967 1.76901 1.21456 2.06755 2.13502 2.07484 2.11124 2.09712 2.07477 2.08983 2.09538 2.09793 1.95733 1.94674 1.96969 1.84793 1.87099 1.86394 1.53775 2.72649 0.91684 1.18799 0.71055 1.14311 1.07157 1.06792 2.21382 2.02415 2.04481 2.35334 1.79527 1.48912 1.57549 2.12557 2.08738 2.05688 2.07826 2.14133 2.06021 1.81458 2.11389 2.05728 2.11202 1.92837 1.50242 2.11376 2.07702 2.09167 2.09655 2.09343 2.09320 2.09823 2.08120 2.10360 2.08348 2.09914 2.10055 1.17925 1.06649 1.03363 1.44937 1.78505 1.43592 1.74660 1.37763 1.69437 0.71871 0.73210 0.86139 2.94107 3.20403 3.22034 3.28494 -0.00566 3.13761 -3.13078 0.01248 3.03394 -0.12147 -1.38096 -0.12323 3.00454 1.74506 3.12349 0.06659 -0.01645 -3.07334 0.15380 -2.50457 -2.97407 0.65074 -2.67846 2.82714 3.08020 -0.03452 0.02401 -3.09070 0.35877 -2.78959 -2.80775 0.32707 -0.07990 2.65406 -1.93923 3.08766 -0.46157 1.22833 0.03138 -3.12444 -3.10325 0.02412 3.12496 0.01001 -0.02323 -3.13818 3.13821 -0.00876 -0.01767 3.11855 3.13974 -0.00674 -0.00727 3.12944 -3.13927 0.00786 -0.00246 -3.13852 0.00730 3.11910 -3.12901 -0.01721 3.04929 -0.23565 1.68468 0.35043 -2.93451 -1.01418 1.70417 -1.66967 -0.95565 1.95369 2.44038 -2.55822 -0.19110 2.87175 -1.19372 1.22025 2.97897 -0.24137 1.97635 -1.89287 1.94093 -1.25298 -1.34314 1.68175 1.94085 -1.31744 3.01843 -0.23986 -0.01516 3.00974 2.13605 -0.95588 0.67324 1.54638 1.91969 -2.93407 -2.56077 0.04068 0.41398 -2.26223 -0.14057 1.91764 2.63990 -1.52162 0.53659 1.05915 -3.10238 -1.04416 -0.45614 1.66552 -2.55945 -1.94542 0.17624 2.23446 0.00060 3.13272 3.10239 -0.04867 0.00497 3.13615 -3.09553 0.03565 0.92336 -1.14607 3.03868 -2.25879 1.95496 -0.14347 -0.00298 -3.13043 -1.89016 -3.13512 0.02062 1.26088 3.02878 -0.00022 -0.12739 3.12680 -1.39964 1.85455 2.32248 -2.32816 -1.90499 -2.54942 -2.34326 0.17566 1.80820 2.23137 1.58694 1.79310 -1.91073 -0.27819 0.14498 -0.49945 -0.29329 -3.01858 0.13492 0.00585 -3.12384 -0.00826 -3.13942 3.12158 -0.00958 0.80278 0.36962 1.16500 0.49106 -0.58870 -0.39094 -1.02693 -1.26124 0.67988 -0.39989 -0.20212 -0.83812 -1.07242 -1.62210 3.04724 0.08435 1.48727 -0.12658 -3.08946 -0.25550 -1.86935 1.45095 -0.56192 2.48964 2.60835 -0.62327 -0.57195 0.62523 2.54724 3.07663 -0.06597 0.02088 -3.12172 -3.05741 0.04315 -0.00496 3.09559 -1.59508 1.50547 -1.63909 -0.44501 -2.52134 -0.02352 3.11783 3.11911 -0.02272 1.40837 -1.73347 -2.61076 -1.41524 -2.63084 -3.11202 1.54813 2.74365 1.52805 1.04686 -0.00835 3.11454 -3.10856 0.01433 0.00972 -3.12703 -3.13163 0.01481 0.00599 -3.14045 -3.11665 0.02009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.008285 0.000775 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.517492e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 19 20 21 21 21 21 22 22 22 23 23 24 24 24 25 26 26 27 32 32 32 36 36 38 38 38 38 39 40 40 43 43 43 44 44 44 45 45 46 46 47 47 48 2 3 5 4 6 18 20 37 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 37 21 37 25 36 37 40 23 27 32 24 28 25 29 54 26 27 30 31 33 34 35 37 54 39 40 43 54 54 41 42 44 45 54 46 49 54 47 50 48 51 48 52 53 1.0887 1.3639 1.4461 1.09 1.408 1.3914 1.2447 3.5177 1.0858 1.3813 1.4762 1.36 1.3975 1.351 1.0864 1.3847 1.0883 1.3903 1.0868 1.385 1.0888 1.3392 2.2472 3.4827 2.139 2.9746 1.9878 2.7212 3.8419 3.3301 1.3959 1.392 1.4899 1.3917 1.0917 1.4034 1.0955 3.5088 1.3996 1.3932 1.0905 1.0888 1.3422 1.3481 1.3385 3.8834 3.9232 1.2809 1.3769 1.5113 3.491 3.0029 1.089 1.0922 1.4004 1.3995 3.4952 1.3918 1.0906 3.6377 1.3912 1.0899 1.3949 1.0908 1.3935 1.0905 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 3 1 1 4 1 1 1 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 8 9 9 16 18 18 18 19 19 19 25 25 25 36 37 23 23 27 22 22 24 23 23 23 25 25 29 21 21 24 25 25 27 22 22 26 22 22 22 33 33 34 21 37 5 5 18 18 20 20 39 39 40 40 21 21 21 38 38 41 38 38 44 45 43 43 46 46 49 43 43 47 44 44 48 45 45 48 46 46 47 24 24 24 24 24 36 36 36 36 38 39 39 1 1 1 3 3 3 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 18 19 19 19 21 21 21 21 21 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 32 32 32 32 32 32 36 36 37 37 37 37 37 37 38 38 38 38 40 40 40 40 40 40 43 43 43 43 44 44 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 54 54 54 54 54 54 54 54 54 54 54 54 3 5 5 4 6 6 18 20 37 20 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 37 16 21 21 19 36 40 25 37 40 36 37 40 40 40 27 32 32 24 28 28 25 29 54 29 54 54 24 26 26 27 30 30 26 31 31 33 34 35 34 35 35 54 54 21 36 20 36 21 36 40 43 43 54 38 41 42 41 42 42 44 45 45 54 46 49 49 54 54 47 50 50 48 51 51 48 52 52 47 53 53 36 38 39 43 44 38 39 43 44 44 43 44 122.1351 116.4576 121.401 120.5767 119.6376 119.7856 117.2361 121.7003 144.6998 121.0588 120.5433 117.9309 121.3424 119.9711 123.7178 116.2944 122.5328 117.2007 120.2653 119.8134 119.932 120.2496 120.1657 119.08 120.7536 121.845 118.2615 119.8929 121.1021 122.7547 116.1425 119.4756 126.331 109.237 135.1816 119.6912 114.6511 125.638 76.7736 106.8057 78.1514 91.7406 105.3187 75.9968 85.1982 124.9685 94.904 112.3487 139.7026 119.826 118.4945 121.6375 120.4896 119.8438 119.6644 120.0998 118.4485 97.9753 121.4466 101.3713 69.5813 118.4628 122.3272 118.8798 120.9643 120.156 118.8763 119.7389 120.056 120.2024 112.1516 111.538 112.8531 105.879 107.2015 106.7928 88.1108 156.2233 52.528 68.0684 40.7111 65.4962 61.3936 61.1903 126.8426 115.9771 117.1568 134.8221 102.8823 85.3131 90.2629 121.7855 119.5982 117.8493 119.077 122.6887 118.0414 103.966 121.1168 117.8734 121.0099 110.5063 86.0839 121.1102 119.0041 119.8442 120.1236 119.9447 119.9317 120.2194 119.244 120.5278 119.3749 120.2717 120.3528 67.5584 61.1044 59.2257 83.0416 102.2698 82.2722 100.0733 78.937 97.0837 41.1738 41.9436 49.3468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A128 A129 A130 18 19 18 21 21 21 25 36 25 19 18 19 -1 -1 -2 168.5142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.5793 184.5142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 20 20 1 1 3 3 7 7 6 6 18 18 6 6 6 9 9 9 8 8 19 19 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 5 5 5 8 8 8 5 5 8 8 8 8 9 9 9 9 16 16 16 16 9 16 19 19 36 36 37 37 40 40 18 25 40 19 19 25 25 40 40 18 18 18 19 19 19 25 25 25 36 36 36 37 37 37 27 27 32 32 23 23 32 32 23 23 23 27 27 27 22 22 22 28 28 28 23 23 29 29 54 54 23 23 23 23 23 25 25 25 25 25 29 29 29 29 29 21 21 24 24 25 25 30 30 54 54 54 21 21 21 21 21 37 37 37 37 37 39 39 39 43 43 43 54 54 54 39 39 40 40 40 40 40 38 38 45 45 38 38 44 44 54 54 45 45 45 43 43 49 49 54 54 46 46 46 46 49 49 49 49 43 43 50 50 44 44 51 51 45 45 52 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 3 3 3 3 5 5 5 5 5 5 6 6 6 6 18 18 18 18 37 37 8 8 8 8 9 9 9 9 18 18 18 18 18 18 10 10 10 10 19 19 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 25 25 25 25 37 37 21 21 21 21 21 21 21 21 36 36 25 25 25 25 25 25 25 25 36 36 36 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 23 23 23 23 27 27 27 27 32 32 32 32 32 32 24 24 24 24 24 24 25 25 25 25 25 25 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 26 26 26 26 27 27 27 27 37 37 37 54 54 54 54 54 54 54 54 54 54 40 40 40 40 40 40 40 40 40 43 43 43 43 54 54 54 44 44 44 44 45 45 45 45 45 45 54 54 54 46 46 46 46 46 46 54 54 54 54 54 54 54 54 47 47 47 47 48 48 48 48 48 48 48 4 6 4 6 18 20 37 18 20 37 7 8 7 8 8 21 8 21 21 36 9 18 9 18 10 19 10 19 5 21 37 5 21 37 11 12 11 12 16 21 16 21 13 14 13 14 15 16 15 16 17 19 17 19 9 21 9 21 19 36 40 19 36 40 24 26 24 26 20 36 18 25 37 40 18 25 37 40 54 54 24 26 24 26 24 26 24 26 54 54 54 5 20 5 20 5 20 38 41 42 38 41 42 38 41 42 38 41 42 38 41 42 24 28 24 28 26 31 26 31 33 34 35 33 34 35 25 29 54 25 29 54 21 26 21 26 21 26 36 38 39 43 44 36 38 39 43 44 36 38 39 43 44 27 30 27 30 22 31 22 31 5 18 20 24 38 39 43 44 24 38 39 43 44 21 41 42 21 41 42 21 41 42 44 45 44 45 24 36 44 46 49 46 49 47 50 47 50 47 50 24 36 39 48 51 48 51 48 51 24 36 38 39 24 36 38 39 48 52 48 52 47 53 47 53 46 53 46 -0.3222 179.7748 -179.3803 0.7166 173.8263 -6.9635 -79.1175 -7.0645 172.1456 99.9916 178.9613 3.8176 -0.9426 -176.0862 8.815 -143.4911 -170.4006 37.2934 -153.4728 161.9777 176.4757 -1.9813 1.3729 -177.0841 20.5615 -159.8244 -160.8701 18.744 -4.577 152.0605 -111.1058 176.914 -26.4485 70.3851 1.8001 -179.0147 -177.8025 1.3826 179.0439 0.5706 -1.3327 -179.806 179.8065 -0.5013 -1.0119 178.6803 179.8932 -0.3872 -0.4164 179.3032 -179.8665 0.4505 -0.1412 -179.8242 0.4197 178.7123 -179.278 -0.9854 174.7052 -13.5132 96.5155 20.0789 -168.1395 -58.1108 97.6142 -95.6813 -54.7739 111.9306 139.8194 -146.5751 -10.9478 164.538 -68.3886 69.9169 170.6841 -13.83 113.2434 -108.4512 111.1953 -71.8049 -76.9762 96.3478 111.1877 -75.4882 172.9156 -13.7603 -0.8846 172.4395 122.3735 -54.7793 38.5583 88.5987 109.9873 -168.1037 -146.7151 2.3196 23.7081 -129.5989 -8.038 109.8888 151.2734 -87.1658 30.7611 60.6991 -177.74 -59.8132 -26.1157 95.4452 -146.6279 -111.4362 10.1247 128.0516 0.0345 179.4921 177.7168 -2.8256 0.2843 179.6879 -177.3232 2.0804 52.7776 -65.7944 173.9809 -129.5841 111.844 -8.3808 -0.1742 -179.3629 -108.314 -179.6328 1.1785 72.2274 173.5533 -0.0053 -7.2829 179.1585 -80.1767 106.2647 133.0589 -133.3989 -109.1524 -146.0751 -134.2634 10.0532 103.5954 127.8419 90.9192 102.7309 -109.4821 -15.9398 8.3067 -28.616 -16.8043 -172.9696 7.7163 0.3277 -178.9864 -0.469 -179.8717 178.8537 -0.549 45.9307 21.1131 66.6837 28.1447 -33.7202 -22.3893 -58.8285 -72.2466 39.0182 -22.8467 -11.5158 -47.955 -61.3731 -92.9388 174.5902 4.8388 85.2171 -7.2539 -177.0053 -14.6464 -107.1175 83.1311 -32.2032 142.6474 149.4384 -35.711 -32.765 35.8197 145.9518 176.2882 -3.7716 1.1978 -178.862 -175.189 2.462 -0.2878 177.3632 -91.4212 86.2298 -93.913 -25.5049 -144.4661 -1.3463 178.6387 178.7154 -1.2996 80.6825 -99.3324 -149.582 -81.0907 -150.7317 -178.3067 88.701 157.1923 87.5513 59.9763 -0.4759 178.4542 -178.1074 0.8227 0.5545 -179.1675 -179.4305 0.8475 0.344 -179.9342 -178.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 C25H18Cs2F3IN2O2Pd C1 1 C1 1 C1 1 0.0685209 0.0506261 0.0431025 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 587 587 587 587 587 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 1 1 -1700.04853992723 -1700.04853993 1 1.572414041558e+03 -1.220500394775e+04 4.798298726181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884165994 LenY= 12883810182 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. 16954 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 162 IRICut= 405 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 5.68D-14 1.00D-09 XBig12= 4.94D+02 7.90D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 5.68D-14 1.00D-09 XBig12= 7.92D+01 1.36D+00. 162 vectors produced by pass 2 Test12= 5.68D-14 1.00D-09 XBig12= 1.20D+00 1.53D-01. 162 vectors produced by pass 3 Test12= 5.68D-14 1.00D-09 XBig12= 1.33D-02 9.75D-03. 162 vectors produced by pass 4 Test12= 5.68D-14 1.00D-09 XBig12= 6.65D-05 7.56D-04. 162 vectors produced by pass 5 Test12= 5.68D-14 1.00D-09 XBig12= 2.08D-07 3.44D-05. 100 vectors produced by pass 6 Test12= 5.68D-14 1.00D-09 XBig12= 5.71D-10 1.49D-06. 3 vectors produced by pass 7 Test12= 5.68D-14 1.00D-09 XBig12= 1.13D-12 6.99D-08. 3 vectors produced by pass 8 Test12= 5.68D-14 1.00D-09 XBig12= 2.59D-15 4.49D-09. 3 vectors produced by pass 9 Test12= 5.68D-14 1.00D-09 XBig12= 3.06D-15 4.47D-09. 3 vectors produced by pass 10 Test12= 5.68D-14 1.00D-09 XBig12= 1.27D-14 6.76D-09. 1 vectors produced by pass 11 Test12= 5.68D-14 1.00D-09 XBig12= 8.36D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.17D-15 Solved reduced A of dimension 1085 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 451.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.231 -68.418 476.286 -20.045 -62.155 402.508 600.961 -74.684 578.573 2.877 -75.763 552.485 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT16010.600S Fri May 9 10:42:56 2025 -24.81571 -24.80950 -24.80861 -19.14585 -19.10292 -14.44596 -14.38379 -10.49237 -10.30865 -10.30758 -10.29690 -10.28228 -10.27679 -10.26609 -10.26483 -10.25595 -10.25315 -10.25016 -10.24887 -10.24455 -10.24216 -10.23829 -10.23138 -10.22929 -10.22691 -10.22487 -10.22274 -10.22237 -10.21778 -10.21603 -10.21443 -10.14772 -3.31265 -2.06185 -2.04930 -2.02415 -1.33877 -1.25453 -1.24803 -1.00287 -0.98994 -0.98113 -0.97563 -0.93567 -0.90934 -0.86628 -0.83456 -0.82795 -0.79804 -0.79060 -0.77862 -0.74966 -0.73453 -0.72640 -0.72460 -0.70005 -0.66267 -0.65922 -0.65191 -0.62202 -0.61906 -0.60747 -0.60453 -0.59918 -0.59111 -0.58801 -0.58468 -0.57600 -0.55983 -0.54079 -0.51351 -0.50973 -0.50763 -0.50731 -0.50425 -0.49234 -0.49144 -0.49028 -0.48932 -0.48257 -0.47970 -0.47567 -0.46910 -0.46740 -0.46489 -0.45637 -0.44523 -0.44318 -0.43892 -0.43670 -0.43550 -0.43229 -0.42913 -0.41902 -0.41624 -0.41547 -0.41389 -0.40938 -0.39755 -0.39508 -0.39146 -0.38414 -0.38130 -0.37342 -0.36535 -0.36312 -0.34833 -0.34815 -0.34466 -0.33958 -0.33355 -0.32939 -0.31929 -0.31479 -0.30273 -0.30137 -0.29796 -0.29073 -0.27300 -0.27112 -0.26910 -0.25908 -0.25484 -0.24267 -0.23513 -0.23236 -0.23013 -0.22843 -0.22603 -0.21930 -0.20850 -0.19109 -0.18091 -0.13820 -0.05636 -0.04764 -0.04258 -0.03851 -0.03165 -0.02998 -0.02181 -0.02012 -0.01651 -0.00865 0.00030 0.00562 0.00862 0.01972 0.02216 0.02548 0.02664 0.02702 0.03202 0.03931 0.04541 0.05184 0.05878 0.06429 0.06993 0.07717 0.11112 0.11744 0.12243 0.13474 0.14270 0.14424 0.14873 0.15243 0.16021 0.16357 0.17010 0.17494 0.18570 0.18702 0.18908 0.19581 0.20116 0.20209 0.20385 0.21255 0.21425 0.22358 0.22706 0.23464 0.23999 0.24443 0.24757 0.25238 0.25899 0.26259 0.27919 0.28380 0.29291 0.29837 0.30179 0.30725 0.30822 0.32204 0.32751 0.33322 0.33620 0.34034 0.35600 0.36032 0.36870 0.37177 0.38109 0.39184 0.39733 0.40676 0.42208 0.43120 0.43522 0.44817 0.45216 0.46792 0.47486 0.47883 0.48981 0.49345 0.50563 0.51003 0.51419 0.51702 0.52843 0.53348 0.53842 0.55425 0.55873 0.56335 0.57184 0.57452 0.57704 0.58413 0.58638 0.58950 0.59623 0.59972 0.60337 0.60396 0.60628 0.61153 0.61237 0.61777 0.62049 0.62507 0.62947 0.63128 0.63635 0.63775 0.64254 0.64440 0.64875 0.65131 0.66033 0.66600 0.67591 0.67982 0.68931 0.69650 0.69846 0.70162 0.70641 0.70939 0.71701 0.71945 0.72212 0.73096 0.73347 0.74183 0.74396 0.74726 0.74851 0.76681 0.77324 0.78573 0.79224 0.79462 0.79822 0.80261 0.81572 0.81894 0.82387 0.83067 0.83501 0.83781 0.84112 0.84517 0.85011 0.85603 0.87071 0.87408 0.88417 0.88573 0.89145 0.90020 0.90916 0.90981 0.91952 0.92291 0.93331 0.94541 0.95477 0.95870 0.96458 0.97205 0.97568 0.98009 0.98603 0.99333 1.00800 1.01155 1.02135 1.02823 1.03388 1.04027 1.04537 1.05871 1.07118 1.07563 1.08541 1.09304 1.10282 1.10671 1.11114 1.11967 1.12483 1.12689 1.13792 1.14612 1.15147 1.16379 1.17311 1.17616 1.18164 1.18573 1.18878 1.19099 1.19776 1.19887 1.21226 1.22701 1.23438 1.24290 1.24612 1.26664 1.26866 1.27148 1.27874 1.29200 1.30189 1.30933 1.32746 1.33685 1.34390 1.35248 1.35568 1.36118 1.36420 1.36914 1.37448 1.39555 1.39738 1.40176 1.40299 1.41235 1.41553 1.42895 1.44233 1.44814 1.45383 1.45624 1.45913 1.47117 1.48005 1.48185 1.48652 1.48989 1.50107 1.50755 1.51642 1.51879 1.52464 1.53208 1.54132 1.54264 1.55665 1.57781 1.58724 1.61064 1.63404 1.65957 1.67976 1.68951 1.71047 1.71610 1.71981 1.72396 1.73042 1.76394 1.77507 1.77793 1.79093 1.80292 1.80933 1.81257 1.81671 1.82379 1.83100 1.84069 1.85193 1.85912 1.86178 1.86614 1.87411 1.88159 1.88466 1.89109 1.89244 1.89726 1.90420 1.90668 1.92062 1.93722 1.94648 1.95129 1.95676 1.96457 1.97281 1.99373 2.00923 2.01431 2.02256 2.03383 2.03588 2.04161 2.04672 2.04988 2.05771 2.06364 2.06719 2.07153 2.07420 2.08479 2.09900 2.10217 2.10695 2.11254 2.11825 2.12487 2.12764 2.13404 2.13909 2.14039 2.15053 2.15593 2.16044 2.16868 2.17644 2.18193 2.18906 2.19812 2.20200 2.20447 2.21350 2.23149 2.24177 2.24912 2.25959 2.27017 2.28134 2.28758 2.29707 2.30411 2.30971 2.31360 2.32463 2.32668 2.34558 2.35610 2.37410 2.40309 2.42466 2.42952 2.44415 2.45226 2.49469 2.50539 2.51896 2.53134 2.55184 2.57647 2.59028 2.59359 2.59944 2.60495 2.60841 2.61258 2.61842 2.62111 2.63148 2.63589 2.63982 2.63990 2.64639 2.65236 2.65978 2.66561 2.67212 2.68427 2.69124 2.69924 2.70720 2.71432 2.72693 2.73471 2.74535 2.76537 2.76661 2.77286 2.77429 2.77544 2.78939 2.80913 2.81356 2.82364 2.83143 2.85180 2.90411 2.91404 2.92596 2.94456 2.94604 2.95444 2.99850 3.03152 3.05893 3.06857 3.07534 3.08232 3.09021 3.10840 3.13902 3.14291 3.14860 3.15840 3.18796 3.22819 3.28530 3.33527 3.40844 3.41962 3.46570 11.92929 23.64281 23.72319 23.84717 44.48284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 C H C H C C H C C C H C H C H C H N N O Pd C C C C C C H H H H C F F F I Cs C O C H H C C C C C C H H H H H Cs -0.252348 0.162987 -0.138108 0.171980 0.526921 -0.251111 0.163485 0.297283 0.300275 -0.192163 0.190887 -0.139196 0.197778 -0.184280 0.197551 0.050677 0.193017 -0.624128 -0.513617 -0.620636 -0.003715 -0.061976 -0.208081 -0.239837 -0.017871 -0.203970 -0.182310 0.193567 0.224533 0.163206 0.178456 0.942624 -0.323445 -0.326568 -0.325436 -0.367083 0.919573 0.400515 -0.705663 -0.521955 0.110366 0.107710 0.010959 -0.234559 -0.158466 -0.176877 -0.176689 -0.184139 0.162480 0.159187 0.153417 0.165032 0.154544 0.835217 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 24 25 26 27 32 33 34 35 36 37 38 39 40 43 44 45 46 47 48 54 C C C C C C C C C C N N O Pd C C C C C C C F F F I Cs C O C C C C C C C Cs -0.089361 0.033872 0.526921 -0.087627 0.297283 0.300275 -0.001276 0.058582 0.013271 0.243694 -0.624128 -0.513617 -0.620636 -0.003715 -0.061976 -0.014514 -0.015304 -0.017871 -0.040764 -0.003854 0.942624 -0.323445 -0.326568 -0.325436 -0.367083 0.919573 0.400515 -0.705663 -0.303879 0.010959 -0.072079 0.000721 -0.023460 -0.011656 -0.029595 0.835217 0.00000 -2.51355044e+00 -3.44329072e+00 -3.32615154e+00 4.76231466e+02 -6.84178210e+01 4.76286150e+02 -2.00446928e+01 -6.21546890e+01 4.02507834e+02 -21.9995 -3.4502 0.0002 0.0004 0.0005 5.6167 8.2716 10.5234 17.4747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.0651 9.6603 17.2364 20.4604 25.2017 28.1564 30.0113 36.4530 40.7227 44.9560 50.0930 54.3924 62.9386 66.2850 72.8882 83.2882 91.9480 97.1713 101.4598 116.5370 122.4789 128.4578 133.4651 140.3429 150.3669 169.4117 182.5370 190.3434 204.8150 209.6846 234.4797 245.1619 253.5420 257.7554 273.8865 339.7049 369.6832 392.0509 396.3250 407.4239 412.1043 415.6195 416.4631 421.9922 426.8768 440.2675 500.0817 510.4737 520.5999 537.6015 586.0133 587.2302 594.2564 609.6310 614.4340 625.6064 631.2932 637.3036 647.8510 654.4851 666.2605 689.9893 710.3208 725.8174 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9.4589 7.2021 6.3947 8.6315 5.9103 6.8062 6.1425 6.3077 12.7768 9.2911 7.3435 6.6129 10.4026 6.5520 8.0744 8.2674 11.3255 4.4868 9.4581 7.1597 9.2760 7.1181 7.1797 5.0473 3.9525 6.8338 7.4241 5.7510 3.6467 3.0946 6.4440 4.1043 4.3361 3.4442 6.1708 3.0383 6.4606 6.0809 12.3860 2.6748 2.6511 1.9549 5.9263 7.1414 7.2350 1.6215 6.8396 3.5743 9.2407 1.8304 1.5701 5.0784 1.7049 6.2867 2.6220 3.5749 1.4281 4.0207 4.2652 3.0841 1.4164 1.9710 1.2471 1.3177 1.3661 1.4718 5.9193 1.3074 1.3293 1.3878 1.2900 1.2409 6.2156 1.3268 5.4490 4.4303 1.8193 2.0157 2.1941 2.1674 4.1558 2.3855 1.4327 2.8875 1.6521 1.7863 1.3882 1.3637 2.6044 1.1058 1.2035 1.1565 1.3351 3.3554 1.4852 7.6072 4.5610 1.3671 1.4098 1.3703 2.1995 7.7153 2.1808 6.2545 5.2303 6.1212 2.7166 2.9323 2.7702 1.9247 2.3912 2.9292 2.8679 2.6319 2.6921 6.6647 6.4524 7.4114 6.3612 6.4388 6.5803 6.7994 6.3827 6.3238 9.7483 1.0599 1.0921 1.0848 1.0915 1.0885 1.0885 1.0881 1.0921 1.0974 1.0886 1.0936 1.0914 1.0927 1.0947 1.0954 1.0967 1.1130 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29.5441 45.9458 32.0231 59.6935 0.3665 57.3521 202.5387 21.2425 9.9027 76.8704 259.1039 11.5253 57.4348 97.4168 27.2907 275.7143 6.1045 85.7054 545.2969 16.2560 80.1470 9.7891 14.0805 20.1837 4.6802 25.8279 29.0040 50.1703 14.7539 16.9650 1.5979 8.6183 19.3141 10.9117 2.1171 24.9019 14.3549 -0.03 -0.09 0.09 -0.04 -0.08 0.12 -0.06 -0.15 0.07 -0.08 -0.20 0.08 0.00 -0.03 0.08 -0.05 -0.16 0.03 -0.06 -0.21 0.01 -0.02 -0.10 0.02 -0.01 -0.11 -0.01 -0.02 -0.16 -0.05 -0.03 -0.20 -0.06 -0.00 -0.16 -0.07 -0.01 -0.20 -0.10 0.02 -0.10 -0.05 0.03 -0.09 -0.07 0.03 -0.05 -0.02 0.04 -0.01 -0.00 0.00 -0.04 0.05 0.01 -0.05 0.00 0.03 0.03 0.09 0.01 0.01 0.04 0.00 -0.00 0.02 0.01 0.00 0.02 0.02 0.01 0.03 0.01 0.02 0.03 0.00 0.02 0.03 -0.00 0.01 0.03 0.02 -0.00 0.02 0.03 0.02 0.02 -0.00 0.02 0.03 -0.01 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.00 0.02 -0.01 0.06 0.02 -0.10 0.04 -0.12 -0.10 0.04 -0.03 -0.13 0.03 -0.20 -0.13 0.04 -0.25 -0.17 0.03 -0.17 -0.05 0.06 -0.13 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