Gaussian 16 GINC-AMD18 ALLEDOS opt freq ES64L-G16RevA.03 16-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 168 168 C1[X(C26H19Cs2F3N2O5Pd)] C1[X(C26H19Cs2F3N2O5Pd)] RM06 GenECP FOpt #p opt=(calcfc,modredundant,maxstep=1) FREQ genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 849.5147095999998 0 1 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,25,24,26;38,47,45,46,43,44,36,42,37;18,19,23,20,22,21,28,29,30,31;55,56,53,54;57;58;27/E:;(3,4)(5,6);(2,3)(4,5)(8,9,10);(3,4);;;/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;1.3,3.1,4-1;;;/rA:58nC3HC3HC3C3HC3C3C3HC3HC3HC3HC3C3C3C3C3C3NNOPdCFFFHHHH2C3O3C3HHHC3CC3C3C3C3HHHHHO3OC5O3Cs5Cs5/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;;s18;s19;s20;s21;s18s22;s5s8;s9s16;s5;s18s24s25;s21;s28;s28;s28;s23;s22;s20;s19;;s36;s36;s38;;s38;s36;s27s42;s42;s43;s44;s45s46;s43;s44;s45;s46;s47;;;s53s54;s40s55;s35s37s53s54s55;s26s37s53s55s56;/rC:-4.949,-1.8884,1.2226;-5.6184,-1.7574,2.0699;-5.271,-2.6883,.1626;-6.2146,-3.2254,.1426;-3.7033,-1.1621,1.261;-4.3768,-2.8048,-.92;-4.621,-3.4337,-1.7702;-3.1685,-2.1376,-.8382;-2.1912,-2.2111,-1.9403;-2.5631,-2.5833,-3.2385;-3.6002,-2.8207,-3.4515;-1.6145,-2.6111,-4.2465;-1.9023,-2.8912,-5.2577;-.3013,-2.2689,-3.9513;.4776,-2.2723,-4.7089;.0027,-1.8954,-2.6531;1.0135,-1.6095,-2.3753;1.378,-1.3227,.1226;2.0374,-.3205,-.5979;3.4046,-.4175,-.8325;4.1237,-1.5118,-.3418;3.4651,-2.5263,.3423;2.0923,-2.4344,.5688;-2.8062,-1.3783,.2306;-.9123,-1.8567,-1.6733;-3.4444,-.3462,2.1719;-.5924,-1.194,.3244;5.592,-1.5632,-.5974;6.1661,-2.663,-.106;5.8712,-1.5223,-1.9145;6.2251,-.5069,-.0556;1.5885,-3.2291,1.1186;4.0195,-3.3917,.7026;3.9212,.351,-1.4093;1.4594,.4884,-1.0458;.6143,1.3342,2.2906;-.1102,1.534,1.2452;1.2972,2.2868,3.0162;1.1401,3.3486,2.8085;-1.2394,.4728,-2.8228;1.8046,2.0438,3.9504;.6725,-.076,2.7918;-.483,-.8691,2.6265;1.7953,-.6431,3.4045;-.5012,-2.2065,3.0768;1.7685,-1.9666,3.8298;.6272,-2.7577,3.6625;-1.4421,-.3749,2.4215;2.7013,-.0488,3.5183;-1.4232,-2.7809,2.9914;2.658,-2.3956,4.2904;.6244,-3.7931,4.0038;-.9136,3.2608,-1.7921;.5382,1.746,-2.6388;-.5862,2.1702,-2.2891;-1.6523,1.2725,-2.4606;1.8319,3.33,-.3076;-2.8653,2.0912,.3243;/R:/0/N:38,46,47,12,14,3,44,10,6,45,1,22,23,16,20,36,21,42,9,8,43,18,19,5,28,55,58,57,29,30,31,25,24,26,56,54,37,53,27,35/E:(29,30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.5,27.5,28.5,35.3,37.3,38.3,40.2 g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/126657/Gau-684761.inp" -scrdir="/scratch/uabbnc/alledos/126657/" nprocshared=32 mem=96GB #p opt=(calcfc,modredundant,maxstep=1) FREQ genecp SCRFDef=AsymmetricI 1/8=1,10=4,18=120,19=15,26=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 1/8=1,10=4,18=20,19=15,26=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 1/8=1,18=20,19=15,26=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 55 56 57 58 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 12 12 12 12 12 12 14 14 16 106 12 19 19 19 1 1 1 1 12 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 16 16 12 16 133 133 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 105.9032000 12.0000000 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 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 15.9949146 15.9949146 12.0000000 15.9949146 132.9054290 132.9054290 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 0 0 0 0 0 0 2 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 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 -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 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 35 36 36 36 36 37 37 38 38 38 39 40 42 42 43 43 44 44 45 45 46 46 47 53 53 53 54 54 55 55 55 56 2 3 5 4 6 24 26 58 7 8 9 24 10 25 11 12 13 14 15 16 17 25 19 23 27 20 35 57 21 34 22 28 23 33 32 27 58 27 58 37 43 58 29 30 31 57 37 38 42 57 57 58 39 41 57 57 56 43 44 45 48 46 49 47 50 47 51 52 55 57 58 55 57 56 57 58 58 1.0878 1.3664 1.4425 1.086 1.4089 1.3833 1.25 3.4876 1.0854 1.3826 1.4749 1.3602 1.4007 1.3537 1.085 1.3845 1.088 1.3888 1.0866 1.3846 1.0866 1.3411 1.3994 1.3947 1.9849 1.3906 1.0904 3.6678 1.3984 1.0909 1.3896 1.4912 1.3944 1.0891 1.0898 2.2234 3.4713 2.1289 3.1128 2.9193 2.3275 3.9948 1.3344 1.3471 1.3454 2.9595 1.2876 1.3784 1.4977 3.4952 3.0673 2.9579 1.0933 1.0905 3.5244 3.192 0.9702 1.4112 1.3992 1.4113 1.0982 1.3904 1.0896 1.3857 1.0896 1.3987 1.0897 1.0902 1.2423 3.122 3.1075 1.2516 3.1011 1.4042 3.3345 3.4685 3.146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 2 2 3 1 1 4 1 1 1 24 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 19 19 23 18 18 18 20 20 19 19 21 20 20 22 21 21 23 18 18 22 5 5 8 8 9 9 16 18 18 18 18 24 24 24 25 25 37 43 21 21 21 29 29 30 37 37 38 42 27 27 36 57 36 36 39 41 36 36 43 27 27 27 42 42 45 42 42 46 43 43 47 44 44 47 45 45 46 57 53 53 54 54 56 57 40 40 19 19 19 19 19 19 19 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 38 38 38 39 39 39 53 5 5 5 5 5 24 24 24 24 24 26 26 26 26 26 27 27 27 37 37 37 53 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 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 36 36 36 36 37 37 37 37 38 38 38 38 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 53 55 55 55 55 55 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 3 5 5 4 6 6 24 26 58 26 7 8 8 9 24 24 10 25 25 11 12 12 13 14 14 15 16 16 17 25 25 23 27 27 20 35 57 35 57 21 34 34 22 28 28 23 33 33 22 32 32 8 27 27 58 16 27 27 25 37 43 58 25 37 43 37 58 43 58 29 30 31 30 31 31 38 42 42 57 36 57 58 58 39 41 41 57 43 44 44 42 45 48 45 48 48 46 49 49 47 50 50 47 51 51 46 52 52 58 54 56 56 58 57 58 55 58 36 37 38 39 53 54 55 36 37 38 39 53 54 55 39 53 54 55 38 39 53 54 55 53 54 55 53 54 55 54 27 37 53 55 56 26 37 53 55 56 27 37 53 55 56 53 55 56 53 55 56 56 121.9937 116.7435 121.259 120.5687 119.6661 119.7614 117.4845 121.8037 132.0693 120.6975 120.4662 117.9888 121.5 120.7222 123.2704 116.0059 121.9938 117.748 120.2144 119.5946 119.8783 120.5044 120.0351 119.2217 120.7415 121.923 118.249 119.8205 120.9856 122.8882 116.1256 119.6193 118.2721 121.8422 120.0112 119.539 130.2133 120.2381 97.9245 120.066 120.3718 119.5582 120.0238 118.2395 121.7263 119.898 120.1137 119.9882 120.3182 120.394 119.2719 119.9887 126.9685 110.1612 125.0729 119.5293 114.1154 126.2987 91.9251 85.9104 93.6092 128.1801 77.584 104.7881 95.7442 127.7103 99.8154 63.2458 84.9496 112.8857 111.7518 111.5467 107.2166 107.2379 105.8042 126.7889 116.0815 117.0864 140.612 101.7721 119.4771 143.7212 108.7758 120.0025 121.83 116.4838 143.4449 117.2704 124.0074 118.7221 103.4622 100.529 80.6284 120.3797 118.9479 118.344 120.2866 119.4708 120.2161 120.0859 119.0362 120.8358 121.1635 119.2329 119.5995 119.3462 120.5272 120.1208 103.6996 130.2404 114.2016 115.5491 142.4764 147.7259 92.103 104.4418 135.1625 60.6612 59.5205 77.7915 95.4631 89.4004 57.009 69.3537 66.0023 58.9605 86.0961 102.8158 75.4869 43.076 55.0076 37.0743 91.9748 96.9968 89.4559 41.6879 51.0978 70.7859 79.4745 68.7766 107.966 119.6321 110.3299 105.8875 130.2711 115.1488 42.6375 50.9205 87.9647 133.229 112.4268 95.0284 40.2338 78.7121 110.3087 89.4972 73.1075 57.4462 80.8507 144.6647 125.9643 113.1643 87.2584 69.1995 64.3184 72.4169 68.0877 82.3816 41.6575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A170 A171 A172 A173 18 25 18 25 27 27 27 27 24 43 24 43 25 18 25 18 -1 -1 -2 -2 169.5091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.5342 174.4661 190.4988 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 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 26 26 1 1 1 1 1 3 3 7 7 6 6 24 24 6 6 6 9 9 9 8 8 25 25 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 23 23 23 27 27 27 19 19 27 27 19 19 19 19 23 23 23 23 18 18 35 35 57 57 18 18 18 18 18 18 18 20 20 20 20 20 20 20 19 19 34 34 20 20 28 28 20 20 20 22 22 22 21 21 33 33 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 16 16 16 16 9 9 9 16 16 16 18 18 24 24 25 25 43 43 18 18 18 24 24 24 37 37 37 58 58 58 18 18 18 18 18 25 25 25 25 25 43 43 43 43 43 38 38 42 42 37 37 42 42 37 37 38 38 57 57 42 42 42 42 42 42 27 27 27 27 27 27 27 58 58 58 58 58 58 58 36 36 36 36 36 36 57 57 57 57 57 57 41 41 41 41 41 41 36 36 36 44 44 44 36 36 43 43 27 27 42 42 48 48 42 42 49 49 43 43 50 50 44 44 51 51 58 58 58 58 58 58 58 57 57 57 57 57 57 53 54 57 56 56 56 56 56 56 58 58 58 58 58 58 54 54 54 54 54 57 57 57 57 57 40 40 40 40 40 40 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 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 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 3 3 3 3 5 5 5 5 5 5 6 6 6 6 24 24 24 24 58 58 58 58 58 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57 20 35 57 22 32 22 32 25 37 43 58 25 37 43 58 21 34 21 34 21 34 36 37 38 39 53 54 55 36 37 38 39 53 54 55 22 28 22 28 23 33 23 33 29 30 31 29 30 31 18 32 18 32 25 37 43 25 37 43 26 37 53 55 56 18 24 37 58 18 24 37 58 42 45 48 42 45 48 36 57 36 57 36 57 36 57 42 45 48 42 45 48 42 45 48 42 45 48 5 26 53 55 56 5 26 53 55 56 5 26 53 55 56 27 58 27 58 39 41 39 41 43 44 43 44 43 44 19 35 39 53 54 55 19 35 38 39 53 54 55 19 35 38 39 53 54 55 5 24 26 53 55 56 5 24 26 53 55 56 19 35 37 53 54 55 27 45 48 27 45 48 46 49 46 49 47 50 47 50 47 50 47 51 47 51 46 52 46 52 45 52 45 52 19 35 36 37 38 39 54 5 24 26 27 37 56 40 40 40 19 35 36 37 38 39 19 35 36 37 38 39 5 24 26 27 37 5 24 26 27 37 5 24 26 27 37 53 -0.3733 178.9254 -179.6336 -0.3349 176.2569 -5.1101 -85.0848 -4.4456 174.1875 94.2127 -179.7766 2.625 -0.4721 -178.0705 6.9325 -151.8848 -171.7165 29.4662 -150.1187 178.526 -118.1068 -116.2229 -99.3076 -179.6161 -0.0662 2.8116 -177.6385 19.8643 -162.5399 -159.7169 17.8788 -4.8923 157.1964 -102.9852 174.6772 -23.2341 76.5843 0.3899 178.6643 -177.1478 1.1266 -179.2421 -1.8085 -1.6018 175.8319 -179.4483 0.0831 -1.1898 178.3416 -179.785 -0.7804 -0.2571 178.7475 -179.3879 0.3127 -0.3617 179.339 0.8937 -176.1997 -179.3922 3.5145 -1.8328 172.8939 -136.007 -176.015 -1.2883 49.8108 2.3339 -179.1242 176.3017 -5.1565 76.511 -51.1635 -113.9878 -27.5776 -97.5349 134.7906 71.9663 158.3765 -0.4065 178.8618 -175.096 4.1723 146.0214 -34.7103 16.1363 -8.5361 32.0676 29.4365 -76.4666 -105.9694 -85.409 -125.0307 -149.7031 -109.0994 -111.7305 142.3664 112.8636 133.424 2.1673 -178.9869 -177.107 1.7388 -1.6703 178.4149 179.5252 -0.3896 -178.777 -57.8244 60.3922 0.0481 121.0008 -120.7827 -0.5842 -179.1423 179.3307 0.7726 177.4597 -56.4077 7.4003 16.9347 143.0673 -153.1247 142.3255 -128.5408 -62.2651 -60.8009 -43.168 166.52 -7.9462 -107.1616 -64.1722 -16.2508 169.283 70.0676 113.057 -159.6012 75.7361 -42.1239 23.1262 -101.5365 140.6036 -61.1224 45.6553 124.0208 -129.2015 -150.3942 -43.6164 35.004 141.7817 36.609 -88.3797 154.3136 -150.6551 84.3563 -32.9504 -46.9705 -171.9592 70.7341 -91.4304 143.5809 26.2742 -167.1899 -142.6691 35.5583 46.2764 71.7595 92.4744 116.9952 -64.7774 -54.0592 -28.5761 -76.5654 -52.0446 126.1828 136.9009 162.384 169.7249 -91.4924 -12.7477 86.035 8.8674 173.5593 -168.6382 -3.9463 -32.9278 146.9589 144.8482 -35.2651 -107.0022 72.8844 15.0812 30.1299 -142.5927 103.2824 60.7913 81.5557 -21.8853 -5.0612 -128.8583 -149.9755 79.1996 35.8877 55.9724 -117.62 -100.796 135.407 114.2897 -16.5351 -59.8471 -39.7623 -70.3345 -91.4826 -50.6269 152.7624 174.4664 -165.6845 153.3564 132.2083 173.064 16.4533 38.1573 58.0064 89.0021 100.9622 146.4972 174.3323 129.1841 151.2993 69.1244 -179.8901 -17.4968 -110.7685 0.217 162.6103 -179.3754 -1.2431 0.5097 178.6421 111.3146 -71.0256 -1.2321 176.4278 -163.7297 13.9301 -0.2397 179.0232 -178.3581 0.9049 1.4963 -179.3832 -176.1208 2.9997 -0.7751 -179.8993 179.9646 0.8404 73.0629 77.0243 12.4463 15.3074 -3.8922 -22.4468 110.6386 -85.3076 -86.0881 -58.3952 -60.979 -15.7349 -114.1864 -178.1593 0.8661 -88.7835 52.3403 54.3471 -6.3244 -11.8646 -15.2888 -33.9614 95.3207 97.3274 36.656 31.1158 27.6916 9.019 -54.3936 -54.3917 -36.1255 -26.8064 23.6347 -110.606 -110.6042 -92.3379 -83.0188 -32.5777 -26.5151 -19.7095 -15.8531 15.3679 60.7486 132.7984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 48 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00055 0.00066 0.00132 0.00173 0.00242 0.00278 0.00322 0.00332 0.00363 0.00409 0.00565 0.00587 0.00645 0.00667 0.00694 0.00739 0.00769 0.00866 0.00909 0.00938 0.01011 0.01024 0.01142 0.01197 0.01281 0.01318 0.01414 0.01424 0.01459 0.01474 0.01535 0.01552 0.01574 0.01599 0.01611 0.01646 0.01684 0.01773 0.01823 0.01865 0.01883 0.01977 0.02002 0.02083 0.02098 0.02108 0.02185 0.02202 0.02231 0.02295 0.02355 0.02365 0.02396 0.02416 0.02565 0.02632 0.02671 0.02743 0.02760 0.02857 0.02941 0.03261 0.03502 0.03773 0.04030 0.04126 0.04606 0.04654 0.05294 0.05926 0.06596 0.06928 0.07867 0.08464 0.08894 0.09530 0.09872 0.10255 0.10537 0.10686 0.10953 0.11134 0.11313 0.11418 0.11555 0.11786 0.11809 0.11928 0.12043 0.12091 0.12231 0.12312 0.12739 0.12945 0.12970 0.13529 0.14077 0.14362 0.15876 0.16840 0.17649 0.18635 0.18685 0.18742 0.18843 0.19275 0.19444 0.20141 0.21453 0.21841 0.23338 0.24433 0.25302 0.26402 0.26659 0.26812 0.27185 0.28565 0.28835 0.29055 0.29740 0.31679 0.31855 0.33605 0.34680 0.35328 0.35433 0.35461 0.35627 0.35705 0.35786 0.35820 0.35973 0.36007 0.36129 0.36199 0.36424 0.36503 0.36631 0.36842 0.37428 0.37630 0.38990 0.39777 0.40190 0.40700 0.41291 0.41760 0.42054 0.43519 0.43777 0.44679 0.45427 0.46931 0.47156 0.47441 0.47972 0.49512 0.50725 0.51216 0.51391 0.51818 0.52772 0.54458 0.56259 0.58652 0.61140 -2.39734566e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 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 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 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 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2.73044 0.20044 0.59488 0.90267 1.36818 1.56462 2.54565 2.73952 1.94200 2.33811 1.50788 -3.09060 -0.23414 -1.65472 0.02998 2.88645 3.10628 -0.06225 -0.01271 3.10194 1.91455 -1.32028 -0.03863 3.00973 -2.89895 0.14941 0.00384 3.13552 -3.11085 0.02083 0.02890 -3.13654 -3.01715 0.10059 -0.01174 -3.12946 3.13981 0.02209 1.23320 1.23852 0.24957 0.18694 0.04919 -0.27661 1.89935 -1.67697 -1.64277 -1.29276 -1.19427 -0.19126 -2.03335 -3.10168 0.02407 -1.56622 0.90513 0.86714 -0.05400 -0.25656 -0.10927 -0.39829 1.63495 1.59696 0.67582 0.47326 0.62055 0.33153 -1.05874 -1.03451 -0.77008 -0.54766 0.56705 -2.11704 -2.09282 -1.82838 -1.60596 -0.49125 -0.55515 -0.42453 -0.37169 0.19404 1.18030 2.30422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001127 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.198687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 35 36 36 36 36 37 37 38 38 38 39 40 42 42 43 43 44 44 45 45 46 46 47 53 53 53 54 54 55 55 55 56 2 3 5 4 6 24 26 58 7 8 9 24 10 25 11 12 13 14 15 16 17 25 19 23 27 20 35 57 21 34 22 28 23 33 32 27 58 27 58 37 43 58 29 30 31 57 37 38 42 57 57 58 39 41 57 57 56 43 44 45 48 46 49 47 50 47 51 52 55 57 58 55 57 56 57 58 58 1.0885 1.3656 1.4436 1.0899 1.407 1.3847 1.2484 3.5469 1.0857 1.3821 1.4766 1.3573 1.3966 1.3558 1.0859 1.3851 1.088 1.3895 1.0864 1.3847 1.0872 1.3423 1.3976 1.3938 1.9834 1.3881 1.0897 3.8335 1.3966 1.0918 1.3909 1.4907 1.3946 1.0886 1.0903 2.203 3.6583 2.1165 3.1257 3.5932 2.3123 4.1292 1.3374 1.3451 1.3449 2.994 1.2802 1.3784 1.504 3.487 3.0489 2.9608 1.0926 1.0874 3.555 3.259 0.9695 1.4205 1.3916 1.411 1.0887 1.3956 1.0895 1.3955 1.0896 1.3906 1.0901 1.0887 1.2429 3.0904 3.0997 1.2487 3.1005 1.4044 3.3392 3.4565 3.1338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 2 2 3 1 1 4 1 1 1 24 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 19 19 23 18 18 18 20 20 19 19 21 20 20 22 21 21 23 18 18 22 5 5 8 8 9 9 16 18 18 18 18 24 24 24 25 25 37 43 21 21 21 29 29 30 37 37 38 42 27 27 36 57 36 36 39 41 36 36 43 27 27 27 42 42 45 42 42 46 43 43 47 44 44 47 45 45 46 57 53 53 54 54 56 57 40 40 19 19 19 19 19 19 19 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 38 38 38 39 39 39 53 5 5 5 5 5 24 24 24 24 24 26 26 26 26 26 27 27 27 37 37 37 53 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 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 36 36 36 36 37 37 37 37 38 38 38 38 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 53 55 55 55 55 55 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 3 5 5 4 6 6 24 26 58 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83.4504 90.6892 124.4653 77.5756 105.1325 100.1644 125.71 103.4939 50.7057 71.8688 112.9618 111.7507 111.7319 107.0628 107.1039 105.8109 126.2696 116.4911 117.2218 137.4185 91.8861 112.9467 147.5724 113.3612 119.4748 122.5974 116.3822 142.2171 117.5613 124.5024 117.9243 111.644 84.4374 87.5316 120.6307 119.3876 117.9985 121.0089 119.5564 119.4169 120.1498 118.5985 121.0313 121.3507 119.0642 119.5827 118.9024 120.5 120.5833 108.4492 130.5271 114.1903 115.2747 142.3108 152.6924 95.277 104.0141 134.6795 56.3416 60.6659 70.4358 88.2092 85.7778 54.0198 66.2497 57.6485 56.9023 75.236 92.6507 74.0131 44.0875 54.6332 36.7769 88.5632 92.0194 85.7241 41.214 50.1252 67.5915 79.0109 67.6766 108.0759 113.9333 108.0557 110.4946 128.2519 117.1832 42.8818 48.9725 99.0703 127.1389 106.2161 87.2468 38.4454 89.3334 105.1175 84.1687 66.3758 54.6717 90.5092 139.9432 119.7555 104.7069 85.4898 66.4723 59.822 68.5514 66.987 83.8919 41.8083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A170 A171 A172 18 25 18 27 27 27 24 43 24 25 18 25 -1 -1 -2 169.3314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.4451 176.9691 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 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 26 26 1 1 1 1 1 3 3 7 7 6 6 24 24 6 6 6 9 9 9 8 8 25 25 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 23 23 23 27 27 27 19 19 27 27 19 19 19 19 23 23 23 23 18 18 35 35 57 57 18 18 18 18 18 18 18 20 20 20 20 20 20 20 19 19 34 34 20 20 28 28 20 20 20 22 22 22 21 21 33 33 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 16 16 16 16 9 9 9 16 16 16 18 18 24 24 25 25 43 43 18 18 18 24 24 24 37 37 37 58 58 58 18 18 18 18 18 25 25 25 25 25 43 43 43 43 43 38 38 42 42 37 37 42 42 37 37 38 38 57 57 42 42 42 42 42 42 27 27 27 27 27 27 27 58 58 58 58 58 58 58 36 36 36 36 36 36 57 57 57 57 57 57 41 41 41 41 41 41 36 36 36 44 44 44 36 36 43 43 27 27 42 42 48 48 42 42 49 49 43 43 50 50 44 44 51 51 58 58 58 58 58 58 58 57 57 57 57 57 57 53 54 57 56 56 56 56 56 56 58 58 58 58 58 58 54 54 54 54 54 57 57 57 57 57 40 40 40 40 40 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 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 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 3 3 3 3 5 5 5 5 5 5 6 6 6 6 24 24 24 24 58 58 58 58 58 8 8 8 8 9 9 9 9 24 24 24 24 24 24 10 10 10 10 25 25 25 25 12 12 12 12 14 14 14 14 16 16 16 16 25 25 25 25 19 19 19 19 19 19 23 23 23 23 27 27 27 27 27 27 27 27 20 20 20 20 20 20 57 57 57 57 57 57 57 57 57 57 57 57 57 57 21 21 21 21 22 22 22 22 28 28 28 28 28 28 23 23 23 23 27 27 27 27 27 27 58 58 58 58 58 27 27 27 27 27 27 27 27 43 43 43 43 43 43 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 43 43 43 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 37 37 37 37 38 38 38 38 42 42 42 42 42 42 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 57 57 57 57 57 57 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 46 46 46 46 47 47 47 47 47 47 47 47 57 57 57 57 57 57 57 58 58 58 58 58 58 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 4 6 4 6 24 26 58 24 26 58 7 8 7 8 8 27 8 27 27 37 53 55 56 9 24 9 24 10 25 10 25 5 27 58 5 27 58 11 12 11 12 16 27 16 27 13 14 13 14 15 16 15 16 17 25 17 25 9 27 9 27 20 35 57 20 35 57 22 32 22 32 25 37 43 58 25 37 43 58 21 34 21 34 21 34 36 37 38 39 53 54 55 36 37 38 39 53 54 55 22 28 22 28 23 33 23 33 29 30 31 29 30 31 18 32 18 32 25 37 43 25 37 43 26 37 53 55 56 18 24 37 58 18 24 37 58 42 45 48 42 45 48 36 57 36 57 36 57 36 57 42 45 48 42 45 48 42 45 48 42 45 48 5 26 53 55 56 5 26 53 55 56 5 26 53 55 56 27 58 27 58 39 41 39 41 43 44 43 44 43 44 19 35 39 53 54 55 19 35 38 39 53 54 55 19 35 38 39 53 54 55 5 24 26 53 55 56 5 24 26 53 55 56 19 35 37 53 54 55 27 45 48 27 45 48 46 49 46 49 47 50 47 50 47 50 47 51 47 51 46 52 46 52 45 52 45 52 19 35 36 37 38 39 54 5 24 26 27 37 56 40 40 40 19 35 36 37 38 39 19 35 36 37 38 39 5 24 26 27 37 5 24 26 27 37 5 24 26 27 37 -0.2967 179.2284 -179.8434 -0.3183 176.5622 -4.5324 -79.9236 -3.8678 175.0375 99.6463 -179.5196 2.1764 0.009 -178.295 6.2402 -158.4357 -172.6813 22.6428 -152.2692 175.6641 -114.4325 -115.7966 -100.9714 -178.5116 0.2523 3.2059 -178.0302 15.3981 -167.4619 -163.4523 13.6877 -4.6352 162.1657 -96.9406 174.1874 -19.0117 81.882 -0.5493 177.7304 -177.6158 0.6639 -178.0376 -0.386 -0.8214 176.8302 -179.3949 -0.1601 -1.118 178.1168 -179.3051 -0.1738 -0.0754 179.0559 -179.1754 0.0159 -0.0241 179.1672 0.489 -176.8922 179.7168 2.3356 -2.2741 175.3169 -150.9658 -176.811 0.78 34.4973 2.259 -178.7565 176.607 -4.4085 85.6502 -40.1015 -90.3922 -22.0596 -88.7771 145.4713 95.1805 163.5132 0.5093 179.8453 -177.0414 2.2947 162.0776 -18.5863 32.6279 8.1525 52.4225 52.2467 -58.458 -89.7668 -68.6243 -120.5926 -145.068 -100.798 -100.9738 148.3215 117.0127 138.1552 1.2843 -179.6996 -178.0597 0.9564 -1.3001 178.6249 179.7215 -0.3535 -179.5505 -58.7442 59.6035 -0.5519 120.2544 -121.3979 -0.4749 -179.4718 179.6001 0.6032 -179.8442 -55.8181 -3.9905 14.3518 138.3779 -169.7945 141.431 -126.91 -59.3641 -59.9773 -43.2862 169.6787 -7.2904 -107.1272 -64.1926 -12.8225 170.2085 70.3717 113.3063 -162.889 75.5337 -42.9635 11.9273 -109.6501 131.8527 -52.3174 48.3075 134.8298 -124.5452 -139.7642 -39.1392 43.9748 144.5998 25.5708 -95.2328 146.3227 -156.6844 82.5119 -35.9325 -55.3823 -176.186 65.3696 -100.6982 138.4981 20.0537 -167.9649 -143.0356 41.4095 50.5371 76.4198 90.3268 115.2561 -60.2988 -51.1713 -25.2886 -90.0525 -65.1232 119.3219 128.4494 154.3321 163.7368 -126.9879 -17.8353 51.4399 8.803 174.1046 -169.6147 -4.3131 -24.2984 156.9916 154.2762 -24.4337 -97.4175 83.8726 2.2884 16.2457 -143.6183 88.1722 45.4228 66.4755 -23.9366 -10.8859 -117.2969 -138.9442 74.1326 30.7968 50.4781 -109.6734 -96.6227 156.9663 135.319 -11.6042 -54.94 -35.2587 -45.1404 -65.0471 -26.619 -171.5937 -148.994 -131.356 137.9434 118.0367 156.4648 11.4901 34.0898 51.7278 78.3946 89.6464 145.853 156.9639 111.2666 133.9633 86.3895 -177.078 -13.4159 -94.8137 1.7188 165.3809 177.977 -3.566 -0.7287 177.7283 109.687 -75.6513 -2.2142 172.4474 -166.0976 8.564 0.2195 179.6522 -178.2397 1.193 1.6563 -179.7098 -172.8734 5.7604 -0.6723 -179.305 179.8979 1.2652 70.6555 70.9608 14.3024 10.7162 2.8222 -15.8445 108.8225 -96.0834 -94.1247 -74.0641 -68.4254 -10.9639 -116.4966 -177.7119 1.3797 -89.7356 51.8601 49.6852 -3.0883 -14.6917 -6.2534 -22.8112 93.6731 91.4982 38.7247 27.1213 35.5596 19.0018 -60.6595 -59.2732 -44.1188 -31.378 32.4845 -121.2956 -119.9093 -104.7549 -92.0141 -28.1516 -31.811 -24.3296 -21.2992 11.1136 67.6209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 27 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 57 58 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 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 28 36 38 42 43 44 45 46 47 55 29 30 31 2 4 7 11 13 15 17 32 33 34 35 39 40 41 48 49 50 51 52 26 37 53 54 56 24 25 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 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 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 28 6 No pseudopotential on this center. 29 9 No pseudopotential on this center. 30 9 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 8 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 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 1 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 8 No pseudopotential on this center. 54 8 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 8 No pseudopotential on this center. 57 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 58 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 2 515 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 58 58 58 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 C26H19Cs2F3N2O5Pd 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 0 0 0 0 849.5147095999998 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0.37158 0.38088 0.38831 0.39617 0.41106 0.41926 0.42591 0.43455 0.45575 0.47156 0.47379 0.47838 0.48480 0.49342 0.49377 0.49746 0.50660 0.51262 0.51719 0.52642 0.53288 0.54523 0.54992 0.55608 0.55777 0.56187 0.57061 0.57490 0.57849 0.58137 0.58652 0.59117 0.59582 0.59716 0.60096 0.60233 0.60473 0.60724 0.61297 0.61560 0.62040 0.62229 0.62709 0.62854 0.62999 0.63501 0.64087 0.64177 0.64634 0.65179 0.65601 0.65760 0.66934 0.66966 0.67176 0.68067 0.68951 0.69460 0.70312 0.70522 0.71369 0.71739 0.72663 0.73258 0.73668 0.74199 0.74322 0.74949 0.75562 0.76077 0.77253 0.77836 0.78567 0.79583 0.79905 0.80655 0.81303 0.81529 0.81749 0.82386 0.83015 0.83327 0.83394 0.83694 0.84615 0.84773 0.85665 0.86040 0.86604 0.87765 0.88473 0.88921 0.89604 0.90266 0.90715 0.91427 0.91807 0.92136 0.92635 0.94174 0.94390 0.95126 0.95654 0.96275 0.96877 0.97338 0.97557 0.97674 0.98917 0.99587 1.00165 1.00656 1.01123 1.01619 1.02333 1.02912 1.04265 1.04631 1.05638 1.06238 1.07398 1.07669 1.08328 1.08938 1.09688 1.10339 1.10821 1.11079 1.11361 1.11918 1.13030 1.13959 1.14206 1.14703 1.15318 1.16140 1.16590 1.17397 1.17786 1.18530 1.18667 1.18959 1.19148 1.19570 1.20865 1.21345 1.22628 1.22752 1.23872 1.24682 1.25412 1.25750 1.27097 1.28107 1.29358 1.31055 1.31159 1.32126 1.33392 1.34161 1.34750 1.35183 1.35275 1.35840 1.36563 1.37492 1.38172 1.39602 1.39783 1.40127 1.40676 1.41531 1.41878 1.43066 1.43438 1.44010 1.44882 1.45653 1.46262 1.46710 1.47032 1.47314 1.47964 1.48330 1.49024 1.49407 1.49862 1.50007 1.50701 1.51424 1.52170 1.53300 1.54765 1.55690 1.56928 1.57955 1.61028 1.62188 1.64520 1.64733 1.66392 1.67685 1.68160 1.70630 1.71566 1.72209 1.72957 1.73497 1.74412 1.74789 1.75310 1.76431 1.77445 1.77696 1.78274 1.78880 1.80001 1.80252 1.80775 1.81311 1.81467 1.82982 1.83091 1.83791 1.86129 1.86215 1.86776 1.87284 1.87775 1.88221 1.88765 1.89249 1.89375 1.89996 1.90349 1.90608 1.91080 1.91961 1.93149 1.93713 1.93966 1.94843 1.95428 1.95595 1.96019 1.96903 1.97071 1.98060 1.98796 2.00768 2.01973 2.02035 2.02767 2.03418 2.03671 2.03818 2.04125 2.04182 2.05753 2.06269 2.06537 2.07168 2.07684 2.07927 2.09243 2.10229 2.11032 2.11546 2.11977 2.12582 2.12912 2.13549 2.13983 2.14485 2.15626 2.16813 2.16881 2.17442 2.17715 2.18514 2.19232 2.19540 2.20427 2.20885 2.21566 2.22504 2.23037 2.23546 2.24272 2.25795 2.27114 2.27634 2.28844 2.29135 2.29497 2.29910 2.30714 2.31979 2.33028 2.33973 2.34211 2.34739 2.36243 2.38318 2.42124 2.42848 2.44253 2.44988 2.47058 2.49691 2.49854 2.52705 2.53747 2.55149 2.56155 2.56711 2.57368 2.58855 2.59788 2.60174 2.60348 2.60888 2.61353 2.61371 2.62476 2.63028 2.63076 2.63530 2.63744 2.64095 2.65046 2.65706 2.67214 2.67700 2.68167 2.68592 2.69724 2.70488 2.71574 2.73044 2.73979 2.74948 2.75482 2.75853 2.76805 2.77394 2.77454 2.78631 2.79591 2.80561 2.82424 2.83523 2.84554 2.86033 2.90548 2.91602 2.92518 2.94009 2.94749 2.96688 2.99278 3.02120 3.04093 3.05254 3.06448 3.07155 3.07416 3.07923 3.10984 3.12068 3.13167 3.14200 3.15349 3.16321 3.18408 3.18787 3.23369 3.28319 3.31536 3.32690 3.39177 3.42993 3.49208 23.63250 23.78560 23.85900 44.66076 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 55 56 57 58 C H C H C C H C C C H C H C H C H C C C C C C N N O Pd C F F F H H H H C O C H H H C C C C C C H H H H H O O C O Cs Cs -0.254716 0.170951 -0.139040 0.177159 0.510598 -0.255217 0.166172 0.302739 0.287926 -0.187006 0.197161 -0.141700 0.204138 -0.175088 0.207989 0.035470 0.207530 -0.014793 -0.195903 -0.195489 -0.055838 -0.183723 -0.191471 -0.606186 -0.513139 -0.604526 0.187883 0.942019 -0.320896 -0.327367 -0.325875 0.169586 0.180830 0.175722 0.161780 0.426573 -0.683338 -0.595356 0.104046 0.434486 0.134306 0.141527 -0.367902 -0.193870 -0.095620 -0.154304 -0.184339 0.263403 0.168421 0.194653 0.174840 0.171734 -0.633843 -0.612188 0.710098 -0.682437 0.817064 0.864368 -0.00000 2.8863 1.8439 3.1864 4.6780 -253.3518 -224.3978 -268.5783 -18.3421 13.3191 -15.3357 -4.5758 24.3782 -19.8024 -18.3421 13.3191 -15.3357 253.9018 407.0466 130.4373 -13.0224 195.0538 23.0915 1.3463 -37.5977 -9.7790 -80.1490 -13298.1216 -6454.7787 -6193.7072 -262.0205 11.1676 -115.7080 28.1502 52.0653 -186.8248 -2837.8921 -3213.2108 -2133.9895 12.3877 -58.9448 -27.7284 C26H19Cs2F3N2O5Pd 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 0 0 0 0 849.5147095999998 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,25,24,26;38,47,45,46,43,44,36,42,37;18,19,23,20,22,21,28,29,30,31;55,56,53,54;57;58;27/E:;(3,4)(5,6);(2,3)(4,5)(8,9,10);(3,4);;;/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;1.3,3.1,4-1;;;/rA:58nC3HC3HC3C3HC3C3C3HC3HC3HC3HC3C3C3C3C3C3NNOPdCFFFHHHH2C3O3C3HHHC3CC3C3C3C3HHHHHO3OC5O3Cs5Cs5/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;;s18;s19;s20;s21;s18s22;s5s8;s9s16;s5;s18s24s25;s21;s28;s28;s28;s23;s22;s20;s19;;s36;s36;s38;;s38;s36;s27s42;s42;s43;s44;s45s46;s43;s44;s45;s46;s47;;;s53s54;s40s55;s35s37s53s54s55;s26s37s53s55s56;/rC:5.1763,-1.3868,-1.2298;5.8571,-1.0795,-2.0215;5.5694,-2.2124,-.2156;6.59,-2.5929,-.1778;3.8299,-.8702,-1.2948;4.6556,-2.5676,.7936;4.9611,-3.2172,1.6082;3.3613,-2.0938,.6907;2.3558,-2.3979,1.7283;2.7017,-2.8883,2.9894;3.7448,-3.0677,3.2325;1.72,-3.1117,3.9406;1.9902,-3.4844,4.9265;.3952,-2.8385,3.623;-.4094,-2.9864,4.3378;.1091,-2.3472,2.3604;-.91,-2.1057,2.0689;-1.2258,-1.5204,-.317;-1.9581,-.5162,.3222;-3.3242,-.6687,.5151;-3.9666,-1.83,.0803;-3.2354,-2.848,-.5228;-1.863,-2.6938,-.7166;2.9359,-1.3124,-.3343;1.0594,-2.127,1.4382;3.4775,-.0437,-2.1615;.7378,-1.2937,-.4807;-5.4359,-1.9444,.3039;-5.9433,-3.0987,-.1422;-5.7501,-1.8533,1.6086;-6.111,-.9538,-.3056;-1.2994,-3.4933,-1.1981;-3.7339,-3.7619,-.8409;-3.9046,.1089,1.0156;-1.4362,.3631,.699;-.9536,1.7786,-2.0784;-.1278,2.126,-1.1639;-1.9419,2.5673,-2.6272;-1.9764,3.6321,-2.3848;1.2874,.1043,2.5456;-2.5512,2.2429,-3.4673;-.803,.3852,-2.6241;.4734,-.2287,-2.516;-1.8197,-.3309,-3.2488;.7036,-1.5097,-3.0608;-1.5877,-1.606,-3.7664;-.3377,-2.2081,-3.6735;1.3384,.3794,-2.2569;-2.8186,.0992,-3.3133;1.7219,-1.8971,-3.0704;-2.4085,-2.141,-4.2444;-.1676,-3.1989,-4.0917;.7426,2.9935,2.0224;-.5673,1.2486,2.6232;.5077,1.8125,2.3303;1.6393,.9806,2.3258;-2.1036,3.2777,.8524;2.6946,2.3377,-.2944;/R:/0/N:38,46,47,12,14,3,44,10,6,45,1,22,23,16,20,36,21,42,9,8,43,18,19,5,28,55,58,57,29,30,31,25,24,26,56,54,37,53,27,35/E:(29,30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.5,27.5,28.5,35.3,37.3,38.3,40.2 0.0769715 0.0562761 0.0459351 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 640 640 640 640 640 MxSgAt= 58 MxSgA2= 58. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 641 640 640 641 641 MxSgAt= 58 MxSgA2= 58. 1 Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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. 18244 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= 174 IRICut= 435 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 171 vectors produced by pass 0 Test12= 6.75D-14 1.00D-09 XBig12= 1.68D-01 1.06D-01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 6.75D-14 1.00D-09 XBig12= 3.40D-02 3.37D-02. 171 vectors produced by pass 2 Test12= 6.75D-14 1.00D-09 XBig12= 3.41D-04 2.28D-03. 171 vectors produced by pass 3 Test12= 6.75D-14 1.00D-09 XBig12= 3.46D-06 2.39D-04. 171 vectors produced by pass 4 Test12= 6.75D-14 1.00D-09 XBig12= 2.11D-08 1.44D-05. 171 vectors produced by pass 5 Test12= 6.75D-14 1.00D-09 XBig12= 7.19D-11 5.68D-07. 117 vectors produced by pass 6 Test12= 6.75D-14 1.00D-09 XBig12= 1.57D-13 2.98D-08. 1 vectors produced by pass 7 Test12= 6.75D-14 1.00D-09 XBig12= 3.04D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 1144 with 177 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 671.328 -59.372 514.468 -2.757 -35.193 548.943 1.13556140e+00 7.25438351e-01 1.25361372e+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 55 56 57 58 6 1 6 1 6 6 1 6 6 6 1 6 1 6 1 6 1 6 6 6 6 6 6 7 7 8 46 6 9 9 9 1 1 1 1 6 8 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 8 8 6 8 55 55 -0.000783836 -0.001266795 -0.001156843 -0.000133194 0.000121716 0.000474421 0.003599665 0.002451361 -0.000528160 -0.002175280 -0.001363367 0.000069472 -0.000181900 0.000895996 0.001579865 -0.000352446 0.000267163 0.001212438 0.000089079 -0.000167071 -0.000489915 -0.000403750 0.000291366 0.002152583 -0.001312462 -0.000856070 -0.003353939 0.002095560 0.001287207 0.003466572 -0.000705298 -0.000135730 -0.000412158 -0.001392403 -0.000847354 -0.001126200 0.000057501 0.000007569 -0.000169459 -0.000110291 0.000569447 0.000216338 0.000041580 0.000089926 0.000157900 0.001295633 -0.000127562 0.000694414 0.000468591 0.000369046 -0.000075414 -0.000731321 -0.000736984 0.001315697 0.001382328 -0.002172853 -0.000109319 -0.000204177 -0.001033204 0.001914673 -0.000113598 0.001332077 -0.001601643 -0.000845073 -0.000741241 0.000842664 -0.000283924 0.001265559 -0.001061663 0.000469811 -0.001396882 -0.002732816 -0.000765575 -0.000042351 0.000263510 -0.000326501 -0.000221743 -0.000179718 0.001229498 -0.001174706 -0.001090088 -0.002005231 0.001818556 -0.001964824 0.001310737 -0.001279006 0.000419912 -0.000061208 -0.000171552 0.001619337 0.000542031 -0.000055783 -0.000018894 0.000018039 -0.000136603 0.000044234 -0.000022587 0.000275354 -0.000150937 0.000444458 0.000422194 -0.000470954 -0.000489081 0.001195429 -0.000664638 -0.001504322 0.001070169 -0.001212624 0.002154931 0.000538142 0.003846791 -0.000429751 -0.001193806 -0.000228753 0.000206113 -0.000438062 0.000069910 -0.000127730 -0.000266156 0.000164358 -0.000873940 0.000332714 -0.001651462 0.004149400 0.000765029 0.000634533 -0.003208117 -0.001181479 0.000834975 -0.002070987 -0.000074244 -0.000589579 0.000828098 0.002397743 -0.000746923 0.000022407 0.001682829 -0.000368519 0.000210582 -0.002123830 0.000239653 0.000705620 -0.000486335 0.000001454 0.000025883 -0.000038913 -0.000117449 -0.000598869 -0.000137603 -0.000031367 0.000107123 -0.000327133 0.000054773 0.000101244 0.000794020 -0.000084599 -0.000160208 0.000693027 0.000578451 -0.003505904 0.000618616 0.001132025 0.002745685 -0.001801045 -0.001486401 0.000893269 0.000161599 -0.000016954 0.000448121 0.000652345 -0.000291500 0.000235978 -0.000370736 0.000182763 0.004149400 0.001196477 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -1952.95779657303 -1952.95788949834 -0.000092925316 -1952.95789115957 -0.000001661226 -1952.95789148146 -0.000000321895 -1952.95789162808 -0.000000146617 -1952.95789165925 -0.000000031173 -1952.95789166225 -0.000000002999 -1952.95789166327 -0.000000001020 -1952.95789166356 -0.000000000286 -1952.95789166 9 1.832029770092e+03 -1.455677754423e+04 5.761881351410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884028822 LenY= 12883605672 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) PT91333.200S 2025-03-16T12:52:37.000 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 28 29 30 31 36 37 38 42 43 44 45 46 47 53 54 55 56 57 58 C C C C C C C C C C C C C C C C N N O Pd C F F F C O C C C C C C C O O C O Cs Cs -0.083766 0.038119 0.510598 -0.089045 0.302739 0.287926 0.010155 0.062438 0.032901 0.243000 -0.014793 -0.034123 -0.019767 -0.055838 -0.002893 -0.021884 -0.606186 -0.513139 -0.604526 0.187883 0.942019 -0.320896 -0.327367 -0.325875 0.426573 -0.683338 -0.357004 0.141527 -0.104499 -0.025449 0.099033 0.020535 -0.012605 -0.633843 -0.612188 0.710098 -0.247951 0.817064 0.864368 -0.00000 -24.81578 -24.80895 -24.80887 -19.21020 -19.15824 -19.14338 -19.14229 -19.12558 -14.46063 -14.39715 -10.49254 -10.34929 -10.32037 -10.31990 -10.30588 -10.29508 -10.28573 -10.27589 -10.27283 -10.26375 -10.25765 -10.25672 -10.25624 -10.25461 -10.25356 -10.25048 -10.24966 -10.24748 -10.24303 -10.24225 -10.24173 -10.24052 -10.23842 -10.23713 -10.23447 -10.17555 -3.33083 -2.07907 -2.06774 -2.04304 -1.33894 -1.25469 -1.24800 -1.07194 -1.01406 -0.99299 -0.97515 -0.96679 -0.95987 -0.95332 -0.94343 -0.92335 -0.86927 -0.85755 -0.83761 -0.80879 -0.80269 -0.78099 -0.75903 -0.75298 -0.74896 -0.73821 -0.70110 -0.68509 -0.67340 -0.66211 -0.62269 -0.62214 -0.61634 -0.60931 -0.60372 -0.59980 -0.59914 -0.59001 -0.56240 -0.55581 -0.55143 -0.53380 -0.52298 -0.50258 -0.49535 -0.49183 -0.48899 -0.48277 -0.48241 -0.48103 -0.47983 -0.47642 -0.47529 -0.47440 -0.47269 -0.47008 -0.45935 -0.45595 -0.45516 -0.45050 -0.44968 -0.44686 -0.44183 -0.43943 -0.43637 -0.43364 -0.43019 -0.42448 -0.42137 -0.41985 -0.41792 -0.41513 -0.41414 -0.40928 -0.40480 -0.39908 -0.39335 -0.38432 -0.37762 -0.37382 -0.36732 -0.36570 -0.35910 -0.35375 -0.34779 -0.34581 -0.34243 -0.33781 -0.33396 -0.32834 -0.32701 -0.30319 -0.29910 -0.28809 -0.28335 -0.27951 -0.27286 -0.26820 -0.25831 -0.25714 -0.25413 -0.24499 -0.24287 -0.23868 -0.23497 -0.23193 -0.22230 -0.20537 -0.20351 -0.16694 -0.06381 -0.05680 -0.04193 -0.03530 -0.03259 -0.02481 -0.02146 -0.01914 -0.01455 -0.00824 0.00034 0.00251 0.00368 0.00991 0.01385 0.01483 0.01871 0.03461 0.04101 0.04697 0.05062 0.05716 0.06001 0.06330 0.07462 0.08051 0.10402 0.10571 0.11610 0.12604 0.12958 0.13284 0.13386 0.14673 0.14908 0.15427 0.16042 0.16326 0.16899 0.17231 0.17942 0.18213 0.18671 0.18765 0.19303 0.19542 0.19872 0.20640 0.21286 0.21956 0.22243 0.23174 0.23623 0.24000 0.24391 0.24620 0.25473 0.25836 0.26388 0.27504 0.28141 0.28977 0.29391 0.30044 0.30287 0.30572 0.31223 0.31987 0.32960 0.33008 0.33579 0.33935 0.35263 0.36417 0.37002 0.37717 0.38304 0.38461 0.39890 0.41185 0.41793 0.42561 0.43534 0.45236 0.46829 0.47255 0.47742 0.48760 0.48825 0.49386 0.49721 0.50400 0.50987 0.51482 0.52210 0.53324 0.54060 0.54528 0.54910 0.55498 0.56009 0.56409 0.57129 0.57276 0.57750 0.58619 0.58771 0.59331 0.59686 0.59830 0.60279 0.60496 0.60695 0.61084 0.61349 0.61859 0.62048 0.62504 0.62971 0.63187 0.63615 0.63714 0.64214 0.64667 0.64854 0.65997 0.66280 0.67196 0.67593 0.68357 0.68621 0.69484 0.69990 0.70502 0.70930 0.71434 0.72178 0.72554 0.73663 0.73781 0.74339 0.74848 0.75590 0.75920 0.76340 0.77660 0.78417 0.78798 0.79094 0.80087 0.80878 0.81323 0.81408 0.81816 0.82348 0.82554 0.83331 0.83711 0.84520 0.84767 0.85284 0.85541 0.85952 0.86904 0.86965 0.88350 0.88720 0.89094 0.90244 0.90908 0.91750 0.92035 0.92620 0.93028 0.94109 0.94948 0.95691 0.95881 0.96573 0.97050 0.97549 0.98341 0.98956 0.99373 0.99867 1.00399 1.00851 1.01252 1.01802 1.02120 1.03087 1.04036 1.04519 1.04829 1.06058 1.06974 1.08523 1.08777 1.09563 1.09833 1.10344 1.11599 1.12084 1.12389 1.13449 1.13779 1.14380 1.14617 1.14893 1.16634 1.16806 1.17227 1.17915 1.18254 1.18576 1.18933 1.19144 1.19583 1.20166 1.21002 1.21497 1.22374 1.22860 1.23626 1.24289 1.24478 1.26093 1.27177 1.27753 1.29298 1.29620 1.31541 1.32081 1.32356 1.32799 1.33869 1.35047 1.35312 1.35932 1.36321 1.37725 1.39200 1.39658 1.39908 1.40162 1.41043 1.41854 1.42289 1.42862 1.43477 1.43748 1.45110 1.45691 1.46052 1.46351 1.46933 1.47164 1.47629 1.48377 1.48671 1.49220 1.49425 1.50148 1.50653 1.50950 1.51760 1.52346 1.52656 1.54621 1.57325 1.59222 1.59774 1.61151 1.62655 1.63634 1.66697 1.67082 1.67938 1.69812 1.71158 1.72222 1.72398 1.73083 1.74312 1.75023 1.75168 1.76414 1.76557 1.77409 1.78185 1.78925 1.79260 1.80026 1.81177 1.81545 1.81976 1.82766 1.83022 1.83895 1.85269 1.86237 1.86276 1.87325 1.87546 1.88005 1.88874 1.89158 1.89345 1.89528 1.90203 1.90590 1.91012 1.91505 1.92096 1.93034 1.93632 1.94445 1.94802 1.95239 1.95870 1.97339 1.97900 1.98812 2.00463 2.00618 2.01817 2.02444 2.03234 2.03362 2.03729 2.03939 2.04365 2.05113 2.05521 2.05927 2.06745 2.07060 2.08259 2.08430 2.09530 2.10483 2.11206 2.11651 2.12006 2.12280 2.12447 2.12885 2.14080 2.14564 2.15292 2.15865 2.17149 2.17355 2.17858 2.18912 2.19507 2.19859 2.20826 2.21073 2.22082 2.22934 2.23537 2.23719 2.24214 2.24872 2.26576 2.27396 2.27721 2.28915 2.29315 2.30360 2.31032 2.32072 2.33184 2.34169 2.34989 2.35462 2.36622 2.37547 2.42378 2.43999 2.44941 2.45252 2.47887 2.49520 2.49688 2.52027 2.53736 2.54791 2.55928 2.57059 2.58026 2.58889 2.59611 2.60115 2.60335 2.60909 2.61129 2.61401 2.62381 2.62624 2.63215 2.63877 2.64042 2.64402 2.64667 2.65422 2.66666 2.67287 2.68011 2.69260 2.69582 2.70037 2.71192 2.73872 2.74801 2.74980 2.75853 2.76012 2.77157 2.77596 2.78067 2.78944 2.80097 2.80309 2.82821 2.83648 2.85641 2.85761 2.91029 2.91238 2.92671 2.94004 2.95279 2.96519 2.99194 3.02580 3.02890 3.04523 3.06090 3.07129 3.07231 3.07731 3.08915 3.11310 3.12628 3.13804 3.14150 3.16274 3.18577 3.19326 3.24682 3.29123 3.32127 3.33688 3.39934 3.43181 3.52287 23.60671 23.76883 23.85559 44.67589 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 55 56 57 58 C H C H C C H C C C H C H C H C H C C C C C C N N O Pd C F F F H H H H C O C H H H C C C C C C H H H H H O O C O Cs Cs -0.258585 0.170804 -0.138485 0.177091 0.510285 -0.257102 0.166757 0.318014 0.285896 -0.187053 0.198335 -0.139263 0.205393 -0.175223 0.208194 0.051075 0.208287 -0.036862 -0.139663 -0.187294 -0.057426 -0.184651 -0.200352 -0.608915 -0.533421 -0.606198 0.190857 0.940905 -0.323841 -0.325931 -0.324824 0.176489 0.180786 0.168294 0.145727 0.428423 -0.715928 -0.600234 0.104184 0.437728 0.127670 0.157762 -0.304001 -0.202591 -0.112775 -0.148385 -0.169397 0.191329 0.166288 0.208991 0.173962 0.175410 -0.635910 -0.615373 0.710669 -0.682972 0.819105 0.867940 -0.00000 1.18273438e+00 5.59326481e-01 1.75471052e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0062 1.4217 4.4600 5.5633 -250.9138 -220.4737 -268.5949 -19.5716 5.8802 -7.8892 -4.2530 26.1871 -21.9341 -19.5716 5.8802 -7.8892 221.1925 411.4911 125.9862 -6.9156 213.2838 61.2634 -5.8756 -34.6965 57.7647 -98.3281 -13297.2915 -6748.0197 -5751.1400 -378.6961 -131.7919 -76.3601 212.8200 -63.6830 -34.8178 -2942.6850 -3149.2753 -2027.0990 75.8953 -131.2842 -62.6371 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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 55 56 57 58 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 12 12 12 12 12 12 14 14 16 106 12 19 19 19 1 1 1 1 12 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 16 16 12 16 133 133 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 105.9032000 12.0000000 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 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 15.9949146 15.9949146 12.0000000 15.9949146 132.9054290 132.9054290 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 0 0 0 0 0 0 2 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 5.6000000 237.3600000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 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 5.6000000 5.6000000 3.6000000 5.6000000 0.0000000 0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/126657/Gau-684762.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 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 35 36 36 36 36 37 37 38 38 38 39 40 42 42 43 43 44 44 45 45 46 46 47 53 53 53 54 54 55 55 55 56 2 3 5 4 6 24 26 58 7 8 9 24 10 25 11 12 13 14 15 16 17 25 19 23 27 20 35 57 21 34 22 28 23 33 32 27 58 27 58 37 43 58 29 30 31 57 37 38 42 57 57 58 39 41 57 57 56 43 44 45 48 46 49 47 50 47 51 52 55 57 58 55 57 56 57 58 58 1.0885 1.3656 1.4436 1.0899 1.407 1.3847 1.2484 3.5469 1.0857 1.3821 1.4766 1.3573 1.3966 1.3558 1.0859 1.3851 1.088 1.3895 1.0864 1.3847 1.0872 1.3423 1.3976 1.3938 1.9834 1.3881 1.0897 3.8335 1.3966 1.0918 1.3909 1.4907 1.3946 1.0886 1.0903 2.203 3.6583 2.1165 3.1257 3.5932 2.3123 4.1292 1.3374 1.3451 1.3449 2.994 1.2802 1.3784 1.504 3.487 3.0489 2.9608 1.0926 1.0874 3.555 3.259 0.9695 1.4205 1.3916 1.411 1.0887 1.3956 1.0895 1.3955 1.0896 1.3906 1.0901 1.0887 1.2429 3.0904 3.0997 1.2487 3.1005 1.4044 3.3392 3.4565 3.1338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 2 2 3 1 1 4 1 1 1 24 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 19 19 23 18 18 18 20 20 19 19 21 20 20 22 21 21 23 18 18 22 5 5 8 8 9 9 16 18 18 18 18 24 24 24 25 25 37 43 21 21 21 29 29 30 37 37 38 42 27 27 36 57 36 36 39 41 36 36 43 27 27 27 42 42 45 42 42 46 43 43 47 44 44 47 45 45 46 57 53 53 54 54 56 57 40 40 19 19 19 19 19 19 19 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 38 38 38 39 39 39 53 5 5 5 5 5 24 24 24 24 24 26 26 26 26 26 27 27 27 37 37 37 53 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 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 36 36 36 36 37 37 37 37 38 38 38 38 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 53 55 55 55 55 55 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 3 5 5 4 6 6 24 26 58 26 7 8 8 9 24 24 10 25 25 11 12 12 13 14 14 15 16 16 17 25 25 23 27 27 20 35 57 35 57 21 34 34 22 28 28 23 33 33 22 32 32 8 27 27 58 16 27 27 25 37 43 58 25 37 43 37 58 43 58 29 30 31 30 31 31 38 42 42 57 36 57 58 58 39 41 41 57 43 44 44 42 45 48 45 48 48 46 49 49 47 50 50 47 51 51 46 52 52 58 54 56 56 58 57 58 55 58 36 37 38 39 53 54 55 36 37 38 39 53 54 55 39 53 54 55 38 39 53 54 55 53 54 55 53 54 55 54 27 37 53 55 56 26 37 53 55 56 27 37 53 55 56 53 55 56 53 55 56 56 122.0631 116.7164 121.2191 120.423 119.8922 119.6831 117.1701 122.1054 127.5518 120.7153 120.4281 117.9215 121.628 120.9849 123.1684 115.8361 122.5605 117.3632 120.0146 119.8712 120.0783 120.0281 120.097 119.1497 120.7488 121.9338 118.3703 119.6903 121.1266 122.5743 116.2945 119.7695 118.3179 121.6787 120.0175 119.1448 142.5828 120.7932 92.991 120.0543 120.5721 119.3702 120.1166 118.0669 121.8088 119.7827 120.0241 120.1931 120.2078 120.5074 119.2771 120.3542 126.5401 111.5787 125.9368 119.8083 114.7043 125.4408 91.7558 83.4504 90.6892 124.4653 77.5756 105.1325 100.1644 125.71 103.4939 50.7057 71.8688 112.9618 111.7507 111.7319 107.0628 107.1039 105.8109 126.2696 116.4911 117.2218 137.4185 91.8861 112.9467 147.5724 113.3612 119.4748 122.5974 116.3822 142.2171 117.5613 124.5024 117.9243 111.644 84.4374 87.5316 120.6307 119.3876 117.9985 121.0089 119.5564 119.4169 120.1498 118.5985 121.0313 121.3507 119.0642 119.5827 118.9024 120.5 120.5833 108.4492 130.5271 114.1903 115.2747 142.3108 152.6924 95.277 104.0141 134.6795 56.3416 60.6659 70.4358 88.2092 85.7778 54.0198 66.2497 57.6485 56.9023 75.236 92.6507 74.0131 44.0875 54.6332 36.7769 88.5632 92.0194 85.7241 41.214 50.1252 67.5915 79.0109 67.6766 108.0759 113.9333 108.0557 110.4946 128.2519 117.1832 42.8818 48.9725 99.0703 127.1389 106.2161 87.2468 38.4454 89.3334 105.1175 84.1687 66.3758 54.6717 90.5092 139.9432 119.7555 104.7069 85.4898 66.4723 59.822 68.5514 66.987 83.8919 41.8083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A170 A171 A172 A173 18 25 18 25 27 27 27 27 24 43 24 43 25 18 25 18 -1 -1 -2 -2 169.3314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.4451 176.9691 176.0424 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 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 26 26 1 1 1 1 1 3 3 7 7 6 6 24 24 6 6 6 9 9 9 8 8 25 25 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 23 23 23 27 27 27 19 19 27 27 19 19 19 19 23 23 23 23 18 18 35 35 57 57 18 18 18 18 18 18 18 20 20 20 20 20 20 20 19 19 34 34 20 20 28 28 20 20 20 22 22 22 21 21 33 33 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 16 16 16 16 9 9 9 16 16 16 18 18 24 24 25 25 43 43 18 18 18 24 24 24 37 37 37 58 58 58 18 18 18 18 18 25 25 25 25 25 43 43 43 43 43 38 38 42 42 37 37 42 42 37 37 38 38 57 57 42 42 42 42 42 42 27 27 27 27 27 27 27 58 58 58 58 58 58 58 36 36 36 36 36 36 57 57 57 57 57 57 41 41 41 41 41 41 36 36 36 44 44 44 36 36 43 43 27 27 42 42 48 48 42 42 49 49 43 43 50 50 44 44 51 51 58 58 58 58 58 58 58 57 57 57 57 57 57 53 54 57 56 56 56 56 56 56 58 58 58 58 58 58 54 54 54 54 54 57 57 57 57 57 40 40 40 40 40 40 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 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 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 3 3 3 3 5 5 5 5 5 5 6 6 6 6 24 24 24 24 58 58 58 58 58 8 8 8 8 9 9 9 9 24 24 24 24 24 24 10 10 10 10 25 25 25 25 12 12 12 12 14 14 14 14 16 16 16 16 25 25 25 25 19 19 19 19 19 19 23 23 23 23 27 27 27 27 27 27 27 27 20 20 20 20 20 20 57 57 57 57 57 57 57 57 57 57 57 57 57 57 21 21 21 21 22 22 22 22 28 28 28 28 28 28 23 23 23 23 27 27 27 27 27 27 58 58 58 58 58 27 27 27 27 27 27 27 27 43 43 43 43 43 43 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 43 43 43 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 37 37 37 37 38 38 38 38 42 42 42 42 42 42 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 57 57 57 57 57 57 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 46 46 46 46 47 47 47 47 47 47 47 47 57 57 57 57 57 57 57 58 58 58 58 58 58 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 4 6 4 6 24 26 58 24 26 58 7 8 7 8 8 27 8 27 27 37 53 55 56 9 24 9 24 10 25 10 25 5 27 58 5 27 58 11 12 11 12 16 27 16 27 13 14 13 14 15 16 15 16 17 25 17 25 9 27 9 27 20 35 57 20 35 57 22 32 22 32 25 37 43 58 25 37 43 58 21 34 21 34 21 34 36 37 38 39 53 54 55 36 37 38 39 53 54 55 22 28 22 28 23 33 23 33 29 30 31 29 30 31 18 32 18 32 25 37 43 25 37 43 26 37 53 55 56 18 24 37 58 18 24 37 58 42 45 48 42 45 48 36 57 36 57 36 57 36 57 42 45 48 42 45 48 42 45 48 42 45 48 5 26 53 55 56 5 26 53 55 56 5 26 53 55 56 27 58 27 58 39 41 39 41 43 44 43 44 43 44 19 35 39 53 54 55 19 35 38 39 53 54 55 19 35 38 39 53 54 55 5 24 26 53 55 56 5 24 26 53 55 56 19 35 37 53 54 55 27 45 48 27 45 48 46 49 46 49 47 50 47 50 47 50 47 51 47 51 46 52 46 52 45 52 45 52 19 35 36 37 38 39 54 5 24 26 27 37 56 40 40 40 19 35 36 37 38 39 19 35 36 37 38 39 5 24 26 27 37 5 24 26 27 37 5 24 26 27 37 53 -0.2967 179.2284 -179.8434 -0.3183 176.5622 -4.5324 -79.9236 -3.8678 175.0375 99.6463 -179.5196 2.1764 0.009 -178.295 6.2402 -158.4357 -172.6813 22.6428 -152.2692 175.6641 -114.4325 -115.7966 -100.9714 -178.5116 0.2523 3.2059 -178.0302 15.3981 -167.4619 -163.4523 13.6877 -4.6352 162.1657 -96.9406 174.1874 -19.0117 81.882 -0.5493 177.7304 -177.6158 0.6639 -178.0376 -0.386 -0.8214 176.8302 -179.3949 -0.1601 -1.118 178.1168 -179.3051 -0.1738 -0.0754 179.0559 -179.1754 0.0159 -0.0241 179.1672 0.489 -176.8922 179.7168 2.3356 -2.2741 175.3169 -150.9658 -176.811 0.78 34.4973 2.259 -178.7565 176.607 -4.4085 85.6502 -40.1015 -90.3922 -22.0596 -88.7771 145.4713 95.1805 163.5132 0.5093 179.8453 -177.0414 2.2947 162.0776 -18.5863 32.6279 8.1525 52.4225 52.2467 -58.458 -89.7668 -68.6243 -120.5926 -145.068 -100.798 -100.9738 148.3215 117.0127 138.1552 1.2843 -179.6996 -178.0597 0.9564 -1.3001 178.6249 179.7215 -0.3535 -179.5505 -58.7442 59.6035 -0.5519 120.2544 -121.3979 -0.4749 -179.4718 179.6001 0.6032 -179.8442 -55.8181 -3.9905 14.3518 138.3779 -169.7945 141.431 -126.91 -59.3641 -59.9773 -43.2862 169.6787 -7.2904 -107.1272 -64.1926 -12.8225 170.2085 70.3717 113.3063 -162.889 75.5337 -42.9635 11.9273 -109.6501 131.8527 -52.3174 48.3075 134.8298 -124.5452 -139.7642 -39.1392 43.9748 144.5998 25.5708 -95.2328 146.3227 -156.6844 82.5119 -35.9325 -55.3823 -176.186 65.3696 -100.6982 138.4981 20.0537 -167.9649 -143.0356 41.4095 50.5371 76.4198 90.3268 115.2561 -60.2988 -51.1713 -25.2886 -90.0525 -65.1232 119.3219 128.4494 154.3321 163.7368 -126.9879 -17.8353 51.4399 8.803 174.1046 -169.6147 -4.3131 -24.2984 156.9916 154.2762 -24.4337 -97.4175 83.8726 2.2884 16.2457 -143.6183 88.1722 45.4228 66.4755 -23.9366 -10.8859 -117.2969 -138.9442 74.1326 30.7968 50.4781 -109.6734 -96.6227 156.9663 135.319 -11.6042 -54.94 -35.2587 -45.1404 -65.0471 -26.619 -171.5937 -148.994 -131.356 137.9434 118.0367 156.4648 11.4901 34.0898 51.7278 78.3946 89.6464 145.853 156.9639 111.2666 133.9633 86.3895 -177.078 -13.4159 -94.8137 1.7188 165.3809 177.977 -3.566 -0.7287 177.7283 109.687 -75.6513 -2.2142 172.4474 -166.0976 8.564 0.2195 179.6522 -178.2397 1.193 1.6563 -179.7098 -172.8734 5.7604 -0.6723 -179.305 179.8979 1.2652 70.6555 70.9608 14.3024 10.7162 2.8222 -15.8445 108.8225 -96.0834 -94.1247 -74.0641 -68.4254 -10.9639 -116.4966 -177.7119 1.3797 -89.7356 51.8601 49.6852 -3.0883 -14.6917 -6.2534 -22.8112 93.6731 91.4982 38.7247 27.1213 35.5596 19.0018 -60.6595 -59.2732 -44.1188 -31.378 32.4845 -121.2956 -119.9093 -104.7549 -92.0141 -28.1516 -31.811 -24.3296 -21.2992 11.1136 67.6209 132.0262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00042 0.00052 0.00070 0.00132 0.00174 0.00207 0.00216 0.00247 0.00307 0.00351 0.00471 0.00502 0.00538 0.00607 0.00622 0.00684 0.00750 0.00783 0.00830 0.00888 0.00953 0.01056 0.01083 0.01187 0.01237 0.01278 0.01333 0.01391 0.01403 0.01422 0.01439 0.01470 0.01487 0.01544 0.01595 0.01607 0.01670 0.01716 0.01730 0.01791 0.01798 0.01859 0.01968 0.01992 0.02087 0.02097 0.02118 0.02190 0.02214 0.02265 0.02294 0.02329 0.02368 0.02436 0.02485 0.02614 0.02624 0.02700 0.02719 0.02785 0.02952 0.03009 0.03332 0.03525 0.03871 0.03942 0.04383 0.04588 0.04734 0.05292 0.06002 0.06557 0.06951 0.07657 0.08194 0.09242 0.09293 0.10197 0.10427 0.10591 0.10676 0.10962 0.11311 0.11471 0.11511 0.11610 0.11689 0.11822 0.12027 0.12055 0.12158 0.12304 0.12852 0.12903 0.12978 0.13043 0.13621 0.13918 0.14320 0.16041 0.17104 0.17426 0.18567 0.18675 0.18728 0.18847 0.19263 0.19448 0.20161 0.21163 0.21752 0.23605 0.24357 0.25238 0.26059 0.26485 0.26838 0.26956 0.27271 0.28888 0.29025 0.29998 0.31488 0.32013 0.34737 0.35131 0.35349 0.35415 0.35583 0.35637 0.35812 0.35867 0.35891 0.35996 0.36070 0.36278 0.36386 0.36483 0.36509 0.36547 0.36708 0.37381 0.37702 0.38295 0.39597 0.40180 0.40430 0.41061 0.41743 0.42219 0.42647 0.43805 0.44465 0.45896 0.46290 0.46935 0.47510 0.47864 0.49486 0.50643 0.50657 0.51504 0.52248 0.52960 0.54307 0.56212 0.59610 0.62015 Angle between quadratic step and forces= 73.91 degrees. 1 2 0.00028046 0.00000006 0.00000004 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 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 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 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 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 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 2.05692 2.58060 2.72793 2.05961 2.65876 2.61667 2.35912 6.70261 2.05166 2.61182 2.79029 2.56489 2.63914 2.56217 2.05211 2.61751 2.05612 2.62572 2.05304 2.61669 2.05453 2.53666 2.64104 2.63389 3.74810 2.62317 2.05918 7.24436 2.63910 2.06327 2.62841 2.81695 2.63534 2.05707 2.06029 4.16315 6.91312 3.99964 5.90677 6.79012 4.36964 7.80315 2.52741 2.54182 2.54143 5.65783 2.41926 2.60476 2.84215 6.58951 5.76158 5.59510 2.06463 2.05488 6.71802 6.15870 1.83218 2.68432 2.62977 2.66632 2.05725 2.63735 2.05879 2.63712 2.05903 2.62780 2.06008 2.05743 2.34883 5.83993 5.85753 2.35975 5.85915 2.65394 6.31024 6.53189 5.92207 2.13040 2.03709 2.11567 2.10178 2.09251 2.08886 2.04500 2.13114 2.22620 2.10688 2.10187 2.05812 2.12281 2.11158 2.14969 2.02172 2.13908 2.04837 2.09465 2.09215 2.09576 2.09489 2.09609 2.07955 2.10746 2.12815 2.06595 2.08899 2.11406 2.13932 2.02972 2.09037 2.06504 2.12369 2.09470 2.07947 2.48854 2.10824 1.62300 2.09534 2.10438 2.08340 2.09643 2.06066 2.12597 2.09060 2.09482 2.09777 2.09802 2.10325 2.08178 2.10058 2.20854 1.94742 2.19801 2.09105 2.00197 2.18936 1.60144 1.45648 1.58283 2.17233 1.35395 1.83491 1.74820 2.19405 1.80631 0.88498 1.25435 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0.00004 0.00008 0.00012 0.00008 0.00008 0.00010 0.00009 0.00008 0.00007 0.00023 0.00013 0.00002 0.00005 0.00003 0.00015 0.00014 0.00030 0.00020 0.00009 0.00012 0.00009 0.00035 0.00038 0.00031 0.00062 0.00062 0.00059 -0.00036 -0.00032 -0.00039 -0.00009 -0.00009 -0.00012 -0.00004 0.00001 0.00015 -0.00006 -0.00004 -0.00005 0.00012 -0.00001 0.00007 0.00011 -0.00002 0.00006 0.00001 0.00000 0.00002 0.00001 0.00011 0.00005 0.00002 -0.00004 -0.00005 -0.00011 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00008 0.00002 0.00004 -0.00007 0.00007 0.00004 0.00006 -0.00005 -0.00003 -0.00012 -0.00007 0.00006 -0.00007 0.00003 0.00004 0.00006 -0.00001 -0.00009 -0.00007 -0.00017 -0.00003 -0.00008 0.00009 0.00001 0.00003 -0.00007 0.00007 0.00002 -0.00010 -0.00008 -0.00011 -0.00009 0.00000 -0.00006 -0.00004 -0.00007 -0.00005 0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00012 2.05693 2.58060 2.72793 2.05962 2.65876 2.61667 2.35912 6.70273 2.05166 2.61182 2.79031 2.56487 2.63913 2.56219 2.05211 2.61751 2.05611 2.62572 2.05304 2.61669 2.05453 2.53666 2.64102 2.63389 3.74809 2.62317 2.05916 7.24402 2.63910 2.06327 2.62841 2.81695 2.63533 2.05707 2.06029 4.16306 6.91389 3.99962 5.90695 6.79110 4.36971 7.80400 2.52742 2.54182 2.54143 5.65761 2.41924 2.60478 2.84214 6.58936 5.76198 5.59499 2.06464 2.05487 6.71750 6.15838 1.83218 2.68430 2.62976 2.66631 2.05725 2.63736 2.05879 2.63714 2.05903 2.62779 2.06008 2.05743 2.34882 5.84005 5.85724 2.35975 5.85918 2.65396 6.31037 6.53183 5.92227 2.13041 2.03709 2.11566 2.10177 2.09253 2.08886 2.04499 2.13115 2.22584 2.10688 2.10184 2.05812 2.12283 2.11162 2.14967 2.02171 2.13911 2.04836 2.09464 2.09215 2.09577 2.09488 2.09609 2.07955 2.10747 2.12814 2.06595 2.08899 2.11405 2.13932 2.02974 2.09038 2.06499 2.12373 2.09470 2.07945 2.48872 2.10826 1.62286 2.09535 2.10442 2.08337 2.09643 2.06066 2.12596 2.09060 2.09481 2.09777 2.09802 2.10325 2.08178 2.10060 2.20850 1.94752 2.19780 2.09106 2.00201 2.18931 1.60144 1.45650 1.58272 2.17222 1.35394 1.83481 1.74831 2.19409 1.80638 0.88478 1.25422 1.97156 1.95042 1.95010 1.86858 1.86932 1.84675 2.20373 2.03320 2.04595 2.39827 1.60357 1.97100 2.57590 1.97852 2.08520 2.13974 2.03125 2.48190 2.05181 2.17302 2.05815 1.94874 1.47350 1.52768 2.10543 2.08367 2.05949 2.11201 2.08667 2.08420 2.09700 2.06994 2.11239 2.11797 2.07806 2.08711 2.07523 2.10312 2.10458 1.89290 2.27813 1.99299 2.01192 2.48382 2.66512 1.66294 1.81537 2.35065 0.98338 1.05895 1.22935 1.53959 1.49706 0.94279 1.15625 1.00612 0.99319 1.31309 1.61705 1.29170 0.76944 0.95349 0.64190 1.54563 1.60599 1.49612 0.71934 0.87482 1.17961 1.37902 1.18117 1.88624 1.98848 1.88591 1.92843 2.23839 2.04520 0.74842 0.85463 1.72909 2.21874 1.85357 1.52250 0.67093 1.55916 1.83443 1.46880 1.15827 0.95404 1.57960 2.44218 2.08984 1.82720 1.49195 1.16004 1.04398 1.19647 1.16921 1.46429 0.72970 2.95538 3.18416 3.08881 3.07237 -0.00519 3.12813 -3.13883 -0.00551 3.08154 -0.07917 -1.39488 -0.06760 3.05488 1.73917 -3.13314 0.03800 0.00024 -3.11180 0.10900 -2.76559 -3.01376 0.39483 -2.65766 3.06584 -1.99726 -2.02106 -1.76230 -3.11563 0.00437 0.05588 -3.10730 0.26850 -2.92300 -2.85302 0.23867 -0.08092 2.83067 -1.69153 3.04011 -0.33148 1.42950 -0.00961 3.10200 -3.10001 0.01160 -3.10736 -0.00677 -0.01434 3.08625 -3.13104 -0.00279 -0.01948 3.10877 -3.12946 -0.00306 -0.00130 3.12510 -3.12713 0.00031 -0.00039 3.12706 0.00851 -3.08736 3.13660 0.04073 -0.03966 3.05991 -2.63488 -3.08584 0.01373 0.60213 0.03939 -3.11991 3.08227 -0.07704 1.49490 -0.69991 -1.57746 -0.38505 -1.54936 2.53901 1.66146 2.85388 0.00889 3.13885 -3.08997 0.03999 2.82891 -0.32432 0.56947 0.14231 0.91500 0.91189 -1.02020 -1.56664 -1.19765 -2.10479 -2.53194 -1.75926 -1.76236 2.58873 2.04229 2.41128 0.02238 -3.13649 -3.10772 0.01660 -0.02267 3.11761 3.13686 -0.00604 -3.13422 -1.02577 1.03979 -0.01022 2.09823 -2.11939 -0.00828 -3.13238 3.13463 0.01053 -3.13873 -0.97402 -0.06965 0.25022 2.41493 -2.96388 2.46843 -2.21512 -1.03618 -1.04687 -0.75551 2.96172 -0.12708 -1.86944 -1.12020 -0.22354 2.97084 1.22849 1.97773 -2.84271 1.31856 -0.74965 0.20832 -1.91359 2.30138 -0.91282 0.84305 2.35358 -2.17373 -2.43906 -0.68318 0.76769 2.52356 0.44621 -1.66218 2.55371 -2.73460 1.44019 -0.62711 -0.96677 -3.07515 1.14073 -1.75756 2.41724 0.34994 -2.93158 -2.49642 0.72283 0.88214 1.33392 1.57645 2.01161 -1.05233 -0.89301 -0.44123 -1.57194 -1.13678 2.08247 2.24178 2.69356 2.85756 -2.21686 -0.31149 0.89728 0.15365 3.03866 -2.96031 -0.07530 -0.42371 2.74041 2.69299 -0.42607 -1.70023 1.46389 0.04002 0.28366 -2.50653 1.53898 0.79287 1.16030 -0.41769 -0.18992 -2.04699 -2.42491 1.29388 0.53756 0.88103 -1.91401 -1.68624 2.73988 2.36196 -0.20244 -0.95876 -0.61529 -0.78750 -1.13490 -0.46427 -2.99425 -2.59982 -2.29201 2.40721 2.05980 2.73043 0.20045 0.59489 0.90270 1.36820 1.56464 2.54576 2.73947 1.94193 2.33805 1.50790 -3.09061 -0.23408 -1.65470 0.02998 2.88650 3.10629 -0.06224 -0.01270 3.10196 1.91451 -1.32032 -0.03863 3.00973 -2.89900 0.14936 0.00383 3.13552 -3.11087 0.02082 0.02890 -3.13654 -3.01715 0.10059 -0.01173 -3.12945 3.13981 0.02209 1.23325 1.23852 0.24967 0.18696 0.04932 -0.27650 1.89937 -1.67702 -1.64282 -1.29279 -1.19432 -0.19129 -2.03332 -3.10163 0.02412 -1.56612 0.90511 0.86708 -0.05397 -0.25659 -0.10917 -0.39821 1.63499 1.59695 0.67591 0.47329 0.62070 0.33167 -1.05881 -1.03459 -0.77012 -0.54774 0.56697 -2.11707 -2.09285 -1.82838 -1.60600 -0.49130 -0.55525 -0.42464 -0.37175 0.19394 1.18018 2.30417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001754 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.593774e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 35 36 36 36 36 37 37 38 38 38 39 40 42 42 43 43 44 44 45 45 46 46 47 53 53 53 54 54 55 55 55 56 2 3 5 4 6 24 26 58 7 8 9 24 10 25 11 12 13 14 15 16 17 25 19 23 27 20 35 57 21 34 22 28 23 33 32 27 58 27 58 37 43 58 29 30 31 57 37 38 42 57 57 58 39 41 57 57 56 43 44 45 48 46 49 47 50 47 51 52 55 57 58 55 57 56 57 58 58 1.0885 1.3656 1.4436 1.0899 1.407 1.3847 1.2484 3.5469 1.0857 1.3821 1.4766 1.3573 1.3966 1.3558 1.0859 1.3851 1.088 1.3895 1.0864 1.3847 1.0872 1.3423 1.3976 1.3938 1.9834 1.3881 1.0897 3.8335 1.3966 1.0918 1.3909 1.4907 1.3946 1.0886 1.0903 2.203 3.6583 2.1165 3.1257 3.5932 2.3123 4.1292 1.3374 1.3451 1.3449 2.994 1.2802 1.3784 1.504 3.487 3.0489 2.9608 1.0926 1.0874 3.555 3.259 0.9695 1.4205 1.3916 1.411 1.0887 1.3956 1.0895 1.3955 1.0896 1.3906 1.0901 1.0887 1.2429 3.0904 3.0997 1.2487 3.1005 1.4044 3.3392 3.4565 3.1338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 2 2 3 1 1 4 1 1 1 24 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 19 19 23 18 18 18 20 20 19 19 21 20 20 22 21 21 23 18 18 22 5 5 8 8 9 9 16 18 18 18 18 24 24 24 25 25 37 43 21 21 21 29 29 30 37 37 38 42 27 27 36 57 36 36 39 41 36 36 43 27 27 27 42 42 45 42 42 46 43 43 47 44 44 47 45 45 46 57 53 53 54 54 56 57 40 40 19 19 19 19 19 19 19 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 38 38 38 39 39 39 53 5 5 5 5 5 24 24 24 24 24 26 26 26 26 26 27 27 27 37 37 37 53 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 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 36 36 36 36 37 37 37 37 38 38 38 38 42 42 42 43 43 43 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 53 55 55 55 55 55 55 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 3 5 5 4 6 6 24 26 58 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83.4504 90.6892 124.4653 77.5756 105.1325 100.1644 125.71 103.4939 50.7057 71.8688 112.9618 111.7507 111.7319 107.0628 107.1039 105.8109 126.2696 116.4911 117.2218 137.4185 91.8861 112.9467 147.5724 113.3612 119.4748 122.5974 116.3822 142.2171 117.5613 124.5024 117.9243 111.644 84.4374 87.5316 120.6307 119.3876 117.9985 121.0089 119.5564 119.4169 120.1498 118.5985 121.0313 121.3507 119.0642 119.5827 118.9024 120.5 120.5833 108.4492 130.5271 114.1903 115.2747 142.3108 152.6924 95.277 104.0141 134.6795 56.3416 60.6659 70.4358 88.2092 85.7778 54.0198 66.2497 57.6485 56.9023 75.236 92.6507 74.0131 44.0875 54.6332 36.7769 88.5632 92.0194 85.7241 41.214 50.1252 67.5915 79.0109 67.6766 108.0759 113.9333 108.0557 110.4946 128.2519 117.1832 42.8818 48.9725 99.0703 127.1389 106.2161 87.2468 38.4454 89.3334 105.1175 84.1687 66.3758 54.6717 90.5092 139.9432 119.7555 104.7069 85.4898 66.4723 59.822 68.5514 66.987 83.8919 41.8083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A170 A171 A172 18 25 18 27 27 27 24 43 24 25 18 25 -1 -1 -2 169.3314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.4451 176.9691 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 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 26 26 1 1 1 1 1 3 3 7 7 6 6 24 24 6 6 6 9 9 9 8 8 25 25 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 23 23 23 27 27 27 19 19 27 27 19 19 19 19 23 23 23 23 18 18 35 35 57 57 18 18 18 18 18 18 18 20 20 20 20 20 20 20 19 19 34 34 20 20 28 28 20 20 20 22 22 22 21 21 33 33 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 16 16 16 16 9 9 9 16 16 16 18 18 24 24 25 25 43 43 18 18 18 24 24 24 37 37 37 58 58 58 18 18 18 18 18 25 25 25 25 25 43 43 43 43 43 38 38 42 42 37 37 42 42 37 37 38 38 57 57 42 42 42 42 42 42 27 27 27 27 27 27 27 58 58 58 58 58 58 58 36 36 36 36 36 36 57 57 57 57 57 57 41 41 41 41 41 41 36 36 36 44 44 44 36 36 43 43 27 27 42 42 48 48 42 42 49 49 43 43 50 50 44 44 51 51 58 58 58 58 58 58 58 57 57 57 57 57 57 53 54 57 56 56 56 56 56 56 58 58 58 58 58 58 54 54 54 54 54 57 57 57 57 57 40 40 40 40 40 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 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 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 3 3 3 3 5 5 5 5 5 5 6 6 6 6 24 24 24 24 58 58 58 58 58 8 8 8 8 9 9 9 9 24 24 24 24 24 24 10 10 10 10 25 25 25 25 12 12 12 12 14 14 14 14 16 16 16 16 25 25 25 25 19 19 19 19 19 19 23 23 23 23 27 27 27 27 27 27 27 27 20 20 20 20 20 20 57 57 57 57 57 57 57 57 57 57 57 57 57 57 21 21 21 21 22 22 22 22 28 28 28 28 28 28 23 23 23 23 27 27 27 27 27 27 58 58 58 58 58 27 27 27 27 27 27 27 27 43 43 43 43 43 43 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 43 43 43 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 37 37 37 37 38 38 38 38 42 42 42 42 42 42 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 57 57 57 57 57 57 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 46 46 46 46 47 47 47 47 47 47 47 47 57 57 57 57 57 57 57 58 58 58 58 58 58 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 4 6 4 6 24 26 58 24 26 58 7 8 7 8 8 27 8 27 27 37 53 55 56 9 24 9 24 10 25 10 25 5 27 58 5 27 58 11 12 11 12 16 27 16 27 13 14 13 14 15 16 15 16 17 25 17 25 9 27 9 27 20 35 57 20 35 57 22 32 22 32 25 37 43 58 25 37 43 58 21 34 21 34 21 34 36 37 38 39 53 54 55 36 37 38 39 53 54 55 22 28 22 28 23 33 23 33 29 30 31 29 30 31 18 32 18 32 25 37 43 25 37 43 26 37 53 55 56 18 24 37 58 18 24 37 58 42 45 48 42 45 48 36 57 36 57 36 57 36 57 42 45 48 42 45 48 42 45 48 42 45 48 5 26 53 55 56 5 26 53 55 56 5 26 53 55 56 27 58 27 58 39 41 39 41 43 44 43 44 43 44 19 35 39 53 54 55 19 35 38 39 53 54 55 19 35 38 39 53 54 55 5 24 26 53 55 56 5 24 26 53 55 56 19 35 37 53 54 55 27 45 48 27 45 48 46 49 46 49 47 50 47 50 47 50 47 51 47 51 46 52 46 52 45 52 45 52 19 35 36 37 38 39 54 5 24 26 27 37 56 40 40 40 19 35 36 37 38 39 19 35 36 37 38 39 5 24 26 27 37 5 24 26 27 37 5 24 26 27 37 -0.2967 179.2284 -179.8434 -0.3183 176.5622 -4.5324 -79.9236 -3.8678 175.0375 99.6463 -179.5196 2.1764 0.009 -178.295 6.2402 -158.4357 -172.6813 22.6428 -152.2692 175.6641 -114.4325 -115.7966 -100.9714 -178.5116 0.2523 3.2059 -178.0302 15.3981 -167.4619 -163.4523 13.6877 -4.6352 162.1657 -96.9406 174.1874 -19.0117 81.882 -0.5493 177.7304 -177.6158 0.6639 -178.0376 -0.386 -0.8214 176.8302 -179.3949 -0.1601 -1.118 178.1168 -179.3051 -0.1738 -0.0754 179.0559 -179.1754 0.0159 -0.0241 179.1672 0.489 -176.8922 179.7168 2.3356 -2.2741 175.3169 -150.9658 -176.811 0.78 34.4973 2.259 -178.7565 176.607 -4.4085 85.6502 -40.1015 -90.3922 -22.0596 -88.7771 145.4713 95.1805 163.5132 0.5093 179.8453 -177.0414 2.2947 162.0776 -18.5863 32.6279 8.1525 52.4225 52.2467 -58.458 -89.7668 -68.6243 -120.5926 -145.068 -100.798 -100.9738 148.3215 117.0127 138.1552 1.2843 -179.6996 -178.0597 0.9564 -1.3001 178.6249 179.7215 -0.3535 -179.5505 -58.7442 59.6035 -0.5519 120.2544 -121.3979 -0.4749 -179.4718 179.6001 0.6032 -179.8442 -55.8181 -3.9905 14.3518 138.3779 -169.7945 141.431 -126.91 -59.3641 -59.9773 -43.2862 169.6787 -7.2904 -107.1272 -64.1926 -12.8225 170.2085 70.3717 113.3063 -162.889 75.5337 -42.9635 11.9273 -109.6501 131.8527 -52.3174 48.3075 134.8298 -124.5452 -139.7642 -39.1392 43.9748 144.5998 25.5708 -95.2328 146.3227 -156.6844 82.5119 -35.9325 -55.3823 -176.186 65.3696 -100.6982 138.4981 20.0537 -167.9649 -143.0356 41.4095 50.5371 76.4198 90.3268 115.2561 -60.2988 -51.1713 -25.2886 -90.0525 -65.1232 119.3219 128.4494 154.3321 163.7368 -126.9879 -17.8353 51.4399 8.803 174.1046 -169.6147 -4.3131 -24.2984 156.9916 154.2762 -24.4337 -97.4175 83.8726 2.2884 16.2457 -143.6183 88.1722 45.4228 66.4755 -23.9366 -10.8859 -117.2969 -138.9442 74.1326 30.7968 50.4781 -109.6734 -96.6227 156.9663 135.319 -11.6042 -54.94 -35.2587 -45.1404 -65.0471 -26.619 -171.5937 -148.994 -131.356 137.9434 118.0367 156.4648 11.4901 34.0898 51.7278 78.3946 89.6464 145.853 156.9639 111.2666 133.9633 86.3895 -177.078 -13.4159 -94.8137 1.7188 165.3809 177.977 -3.566 -0.7287 177.7283 109.687 -75.6513 -2.2142 172.4474 -166.0976 8.564 0.2195 179.6522 -178.2397 1.193 1.6563 -179.7098 -172.8734 5.7604 -0.6723 -179.305 179.8979 1.2652 70.6555 70.9608 14.3024 10.7162 2.8222 -15.8445 108.8225 -96.0834 -94.1247 -74.0641 -68.4254 -10.9639 -116.4966 -177.7119 1.3797 -89.7356 51.8601 49.6852 -3.0883 -14.6917 -6.2534 -22.8112 93.6731 91.4982 38.7247 27.1213 35.5596 19.0018 -60.6595 -59.2732 -44.1188 -31.378 32.4845 -121.2956 -119.9093 -104.7549 -92.0141 -28.1516 -31.811 -24.3296 -21.2992 11.1136 67.6209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 C26H19Cs2F3N2O5Pd C1 1 C1 1 C1 1 0.0769715 0.0562761 0.0459351 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 641 640 640 641 641 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -1952.95789166312 -1952.95789166 1 1.832029762132e+03 -1.455677757728e+04 5.761881392423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884028822 LenY= 12883605672 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= 58. Will process 59 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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 46. 18258 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= 174 IRICut= 435 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 6.75D-14 1.00D-09 XBig12= 6.06D+02 7.80D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 6.75D-14 1.00D-09 XBig12= 1.02D+02 1.30D+00. 174 vectors produced by pass 2 Test12= 6.75D-14 1.00D-09 XBig12= 2.06D+00 1.59D-01. 174 vectors produced by pass 3 Test12= 6.75D-14 1.00D-09 XBig12= 2.64D-02 1.22D-02. 174 vectors produced by pass 4 Test12= 6.75D-14 1.00D-09 XBig12= 1.20D-04 7.11D-04. 174 vectors produced by pass 5 Test12= 6.75D-14 1.00D-09 XBig12= 3.22D-07 3.50D-05. 113 vectors produced by pass 6 Test12= 6.75D-14 1.00D-09 XBig12= 7.46D-10 1.65D-06. 4 vectors produced by pass 7 Test12= 6.75D-14 1.00D-09 XBig12= 1.39D-12 7.32D-08. 3 vectors produced by pass 8 Test12= 6.75D-14 1.00D-09 XBig12= 3.30D-15 3.54D-09. 2 vectors produced by pass 9 Test12= 6.75D-14 1.00D-09 XBig12= 3.06D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1166 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 442.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 553.481 -45.878 376.324 4.691 -45.755 398.313 700.245 -50.020 519.095 -4.614 -42.516 516.608 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT21368.600S 2025-03-16T13:04:35.000 -24.81578 -24.80895 -24.80887 -19.21020 -19.15824 -19.14338 -19.14229 -19.12558 -14.46063 -14.39715 -10.49254 -10.34929 -10.32037 -10.31990 -10.30588 -10.29508 -10.28573 -10.27589 -10.27283 -10.26375 -10.25765 -10.25672 -10.25624 -10.25461 -10.25356 -10.25048 -10.24966 -10.24748 -10.24303 -10.24225 -10.24173 -10.24052 -10.23842 -10.23713 -10.23447 -10.17555 -3.33083 -2.07907 -2.06774 -2.04304 -1.33894 -1.25469 -1.24800 -1.07194 -1.01406 -0.99299 -0.97515 -0.96679 -0.95987 -0.95332 -0.94343 -0.92335 -0.86927 -0.85755 -0.83761 -0.80879 -0.80269 -0.78099 -0.75903 -0.75298 -0.74896 -0.73821 -0.70110 -0.68509 -0.67340 -0.66211 -0.62269 -0.62213 -0.61634 -0.60931 -0.60372 -0.59980 -0.59914 -0.59001 -0.56240 -0.55581 -0.55143 -0.53380 -0.52298 -0.50258 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0.94109 0.94948 0.95691 0.95881 0.96573 0.97050 0.97549 0.98341 0.98956 0.99373 0.99867 1.00399 1.00851 1.01252 1.01802 1.02120 1.03087 1.04036 1.04519 1.04829 1.06058 1.06974 1.08523 1.08777 1.09563 1.09833 1.10344 1.11599 1.12084 1.12389 1.13449 1.13779 1.14380 1.14617 1.14893 1.16634 1.16806 1.17227 1.17915 1.18254 1.18576 1.18933 1.19144 1.19583 1.20166 1.21002 1.21497 1.22374 1.22860 1.23626 1.24289 1.24478 1.26093 1.27177 1.27753 1.29298 1.29620 1.31541 1.32081 1.32356 1.32799 1.33869 1.35047 1.35312 1.35932 1.36321 1.37725 1.39200 1.39658 1.39908 1.40162 1.41043 1.41854 1.42289 1.42862 1.43477 1.43748 1.45110 1.45691 1.46052 1.46351 1.46933 1.47164 1.47629 1.48377 1.48671 1.49220 1.49425 1.50148 1.50653 1.50950 1.51760 1.52346 1.52656 1.54621 1.57325 1.59222 1.59774 1.61151 1.62655 1.63634 1.66697 1.67082 1.67938 1.69812 1.71159 1.72222 1.72398 1.73083 1.74312 1.75023 1.75168 1.76414 1.76557 1.77409 1.78185 1.78925 1.79260 1.80026 1.81177 1.81545 1.81976 1.82766 1.83022 1.83895 1.85269 1.86237 1.86276 1.87325 1.87546 1.88005 1.88874 1.89158 1.89345 1.89528 1.90203 1.90590 1.91012 1.91505 1.92096 1.93034 1.93632 1.94445 1.94802 1.95239 1.95870 1.97339 1.97900 1.98812 2.00463 2.00618 2.01817 2.02444 2.03234 2.03362 2.03729 2.03939 2.04365 2.05113 2.05521 2.05927 2.06745 2.07060 2.08259 2.08430 2.09530 2.10483 2.11206 2.11651 2.12006 2.12280 2.12447 2.12885 2.14080 2.14564 2.15292 2.15865 2.17149 2.17355 2.17858 2.18912 2.19507 2.19859 2.20826 2.21073 2.22082 2.22934 2.23537 2.23719 2.24214 2.24872 2.26576 2.27396 2.27721 2.28915 2.29315 2.30360 2.31032 2.32072 2.33184 2.34169 2.34989 2.35462 2.36622 2.37547 2.42378 2.43999 2.44941 2.45252 2.47887 2.49520 2.49688 2.52027 2.53736 2.54791 2.55928 2.57059 2.58026 2.58889 2.59611 2.60115 2.60335 2.60909 2.61129 2.61401 2.62381 2.62624 2.63215 2.63877 2.64042 2.64402 2.64667 2.65422 2.66666 2.67287 2.68011 2.69260 2.69582 2.70037 2.71192 2.73872 2.74801 2.74980 2.75853 2.76012 2.77157 2.77596 2.78067 2.78944 2.80098 2.80309 2.82821 2.83648 2.85641 2.85761 2.91029 2.91238 2.92671 2.94004 2.95279 2.96519 2.99194 3.02580 3.02890 3.04523 3.06090 3.07129 3.07231 3.07731 3.08915 3.11310 3.12628 3.13804 3.14150 3.16274 3.18577 3.19326 3.24682 3.29123 3.32127 3.33688 3.39934 3.43181 3.52287 23.60671 23.76883 23.85559 44.67589 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 55 56 57 58 C H C H C C H C C C H C H C H C H C C C C C C N N O Pd C F F F H H H H C O C H H H C C C C C C H H H H H O O C O Cs Cs -0.258584 0.170804 -0.138484 0.177091 0.510285 -0.257101 0.166757 0.318014 0.285896 -0.187052 0.198335 -0.139263 0.205393 -0.175223 0.208194 0.051076 0.208287 -0.036857 -0.139664 -0.187295 -0.057427 -0.184651 -0.200352 -0.608916 -0.533423 -0.606198 0.190857 0.940905 -0.323841 -0.325931 -0.324823 0.176488 0.180786 0.168294 0.145727 0.428423 -0.715928 -0.600234 0.104184 0.437729 0.127670 0.157763 -0.304000 -0.202591 -0.112775 -0.148386 -0.169398 0.191329 0.166288 0.208991 0.173962 0.175410 -0.635909 -0.615372 0.710669 -0.682973 0.819105 0.867940 -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 28 29 30 31 36 37 38 42 43 44 45 46 47 53 54 55 56 57 58 C C C C C C C C C C C C C C C C N N O Pd C F F F C O C C C C C C C O O C O Cs Cs -0.087780 0.038607 0.510285 -0.090344 0.318014 0.285896 0.011283 0.066130 0.032971 0.259363 -0.036857 0.006063 -0.019001 -0.057427 -0.003865 -0.023864 -0.608916 -0.533423 -0.606198 0.190857 0.940905 -0.323841 -0.325931 -0.324823 0.428423 -0.715928 -0.368380 0.157763 -0.112671 -0.036303 0.096216 0.025576 0.006012 -0.635909 -0.615372 0.710669 -0.245244 0.819105 0.867940 0.00000 1.18273786e+00 5.59331558e-01 1.75471073e+00 5.53480902e+02 -4.58781103e+01 3.76324198e+02 4.69073429e+00 -4.57548357e+01 3.98312662e+02 -7.1733 -0.0003 0.0004 0.0006 3.1385 9.4400 12.9129 20.3450 23.2770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9088 19.9873 23.2105 26.7836 28.8092 33.2472 42.5828 44.6719 56.4108 63.0113 67.2979 79.2773 86.0874 92.1093 98.5720 104.9522 108.2693 117.0641 118.2627 123.1515 129.0502 134.0946 144.2457 152.0419 158.3798 160.3385 164.5744 169.5746 170.5170 191.0364 200.0541 206.6535 235.6848 246.2430 251.0043 259.5537 265.0715 282.9080 346.6345 382.4597 393.7724 407.6871 409.7306 413.3327 416.5537 423.7531 424.8009 437.1426 443.9921 503.1365 507.7185 511.0480 542.1881 574.6724 589.0211 589.7367 592.1892 602.8532 603.8502 607.8104 616.8418 618.6685 631.3396 639.4252 656.5194 665.2728 675.7954 692.2580 712.2674 723.4824 731.4675 733.7647 743.5955 751.7068 755.9485 774.8407 796.1368 797.6707 805.2318 823.2889 840.9562 842.2421 856.6299 882.2874 895.3067 916.1080 932.7605 944.3656 948.6776 959.7989 967.7612 986.6503 988.3234 992.0314 1000.3152 1008.4121 1018.8072 1019.5978 1022.9239 1033.7925 1045.4805 1083.7586 1085.0219 1090.9852 1107.9724 1109.6344 1115.4618 1129.1518 1131.8564 1142.9131 1156.7661 1167.0671 1176.6404 1195.1551 1200.2395 1207.3735 1235.7208 1265.3779 1268.5476 1298.1555 1312.2671 1322.5463 1326.2720 1333.7644 1342.9231 1363.4787 1375.7811 1392.8531 1395.0628 1423.1310 1429.9227 1435.4455 1455.9410 1475.1986 1483.2661 1507.7266 1515.2455 1531.3433 1593.9637 1618.1342 1631.8266 1633.1096 1635.4572 1644.5413 1650.4371 1658.1879 1671.0978 1709.9473 1851.1243 3130.4228 3153.3342 3164.7025 3166.4871 3168.4030 3178.3831 3185.3810 3192.6200 3192.6258 3193.7819 3196.6595 3198.8651 3201.4356 3207.4238 3216.0714 3220.4742 3230.1868 3231.8702 3807.1771 16.2707 9.8755 12.1551 12.9309 7.0408 9.4443 10.3164 17.1444 11.4922 11.0482 5.8855 6.3503 6.6680 5.1500 7.4766 9.1888 8.4464 5.8258 6.7912 6.7496 8.0490 8.7238 9.6588 5.0486 7.9896 11.7580 10.4038 10.9489 10.3885 6.7229 7.8338 9.0490 5.9152 5.3547 6.8714 7.4584 8.5265 7.0276 7.3214 5.1022 4.9263 3.6261 7.6318 3.8355 6.8787 6.8856 3.7605 4.0497 4.2890 3.4825 5.4147 3.0693 6.5150 1.4458 12.4770 5.5922 2.7240 2.6400 4.1875 1.4516 5.8808 1.5666 7.1222 7.1797 6.7175 3.7852 11.9850 9.2228 2.7917 1.4577 4.6002 1.5810 6.0604 2.9522 3.2445 1.4042 4.3118 4.4521 3.1771 1.4500 1.6954 4.2563 1.8999 1.2644 1.3422 1.4175 5.9699 8.3140 1.3362 1.6567 1.3780 1.2832 1.3212 1.3546 6.6198 1.3143 4.5480 2.5354 1.9029 7.0976 1.8392 2.2451 1.5540 5.1659 2.3409 1.6413 1.8504 1.3990 2.5059 1.3414 1.1197 1.1941 1.1999 1.3624 12.7727 1.1548 7.5761 4.6694 1.2559 1.4018 1.4647 2.1884 1.3466 6.7224 2.1652 6.6675 4.7930 10.1675 10.8928 2.5642 2.9554 2.7980 2.2493 1.8527 2.8786 2.6657 2.8952 2.6584 6.5620 5.7748 7.2246 6.4047 6.3169 7.0587 6.6896 5.9984 6.2528 8.8549 9.0065 1.0633 1.0895 1.0859 1.0882 1.0883 1.0886 1.0929 1.0953 1.0952 1.0893 1.0951 1.0914 1.0893 1.0912 1.0946 1.0987 1.0915 1.1087 1.0638 0.0016 0.0023 0.0039 0.0055 0.0034 0.0062 0.0110 0.0202 0.0215 0.0258 0.0157 0.0235 0.0291 0.0257 0.0428 0.0596 0.0583 0.0470 0.0560 0.0603 0.0790 0.0924 0.1184 0.0688 0.1181 0.1781 0.1660 0.1855 0.1780 0.1446 0.1847 0.2277 0.1936 0.1913 0.2551 0.2960 0.3530 0.3314 0.5183 0.4397 0.4500 0.3551 0.7549 0.3861 0.7032 0.7285 0.3998 0.4559 0.4981 0.5194 0.8224 0.4723 1.1284 0.2813 2.5505 1.1459 0.5628 0.5653 0.8996 0.3160 1.3184 0.3533 1.6726 1.7296 1.7059 0.9870 3.2249 2.6040 0.8345 0.4495 1.4502 0.5015 1.9744 0.9828 1.0924 0.4967 1.6102 1.6690 1.2137 0.5790 0.7064 1.7789 0.8214 0.5799 0.6339 0.7009 3.0603 4.3686 0.7085 0.8992 0.7604 0.7360 0.7604 0.7854 3.9027 0.7875 2.7814 1.5529 1.1731 4.4692 1.1844 1.5537 1.0779 3.6227 1.6931 1.1907 1.3565 1.0510 1.8915 1.0323 0.8827 0.9583 0.9787 1.1466 10.8410 0.9918 6.8162 4.4051 1.1908 1.3918 1.4861 2.2553 1.3956 7.0458 2.3007 7.3032 5.3451 11.6219 12.4904 3.0598 3.5604 3.3968 2.8092 2.3756 3.7314 3.5703 3.9165 3.6729 9.8230 8.9087 11.3348 10.0642 9.9549 11.2477 10.7362 9.7174 10.2880 15.2546 18.1836 6.1393 6.3827 6.4075 6.4286 6.4372 6.4792 6.5337 6.5775 6.5775 6.5465 6.5934 6.5801 6.5777 6.6141 6.6705 6.7137 6.7103 6.8231 9.0844 0.2486 0.4696 0.7077 1.3536 0.1082 1.8941 1.8670 1.4937 2.6644 11.4890 5.0415 7.6423 1.8769 6.3354 7.6455 2.9538 5.4653 2.4082 14.4219 17.5981 6.7746 3.7890 6.9873 2.6670 19.0164 7.4686 4.8544 6.4976 12.9501 4.0069 5.8817 7.9466 12.9800 27.2467 8.7295 0.1606 1.7529 1.4273 8.7660 24.8640 0.5721 7.6848 4.4091 2.0950 2.5696 5.8928 2.5745 7.4751 1.4207 1.4581 0.8668 18.9959 4.3115 89.1174 0.0485 10.3060 15.9511 43.8044 20.9774 81.5191 5.1597 9.8493 0.8028 8.9788 7.0485 10.4177 3.0143 16.5488 22.0346 7.9558 0.7715 51.0411 9.9089 0.3341 8.3252 90.9380 20.9437 11.4076 3.4049 55.1375 9.6177 89.8906 15.8779 1.7021 1.6408 36.2995 12.2472 156.5775 0.1058 16.5272 21.5743 0.1669 1.3588 0.2581 43.1339 0.2201 68.5606 8.6513 39.7784 16.1095 36.5856 4.0683 38.1548 6.8994 168.8300 0.8911 12.3020 20.5825 6.2209 10.3244 31.5815 9.3609 5.3458 19.6108 273.3640 19.6174 214.6208 15.5528 129.7329 4.6235 52.5529 66.8190 21.8643 7.9094 26.8653 75.3614 483.8026 44.4407 323.7397 36.0072 25.0672 47.5661 13.7160 64.2371 65.4225 103.8653 241.8225 2.5775 73.4724 249.4243 72.5417 47.2044 59.7460 60.8348 83.3792 125.3857 82.5570 549.0808 648.6120 46.2497 23.7340 4.3135 3.1303 29.6470 11.3437 22.4536 4.5785 18.9782 11.7321 27.9590 16.6328 40.9499 7.5563 3.1564 7.7056 12.1666 25.3300 62.5311 0.01 -0.01 0.06 0.03 -0.01 0.07 -0.01 -0.01 0.07 -0.01 -0.01 0.09 0.02 -0.00 0.03 -0.03 -0.00 0.05 -0.05 0.00 0.06 -0.03 0.00 0.02 -0.05 0.00 -0.00 -0.08 0.00 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