Gaussian 09 GINC-G4NODEC1 IZAMORA Title Card Required ES64L-G09RevD.01 24-Nov-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 524.6877499999999 0 1 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3-1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNOCOOCs3C2C3HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s1s5s6;s1;s24;s25;s25;s25s26s27;;s1s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:-1.2669,.2106,1.5782;-2.7946,-3.6134,-.1752;-3.5179,-3.1672,-1.2678;-3.5961,-1.7792,-1.5277;-2.9151,-.9104,-.6325;-2.1552,-2.67,.6528;-4.3194,-1.2208,-2.638;-2.9549,.5198,-.8557;-3.6785,1.0364,-1.9645;-4.3599,.128,-2.8465;-3.6815,2.4397,-2.1385;-4.2254,2.8796,-2.9786;-2.9906,3.2364,-1.2418;-2.3008,2.6259,-.176;-4.8386,-1.9021,-3.317;-2.7101,-4.6781,.0523;-4.0256,-3.8719,-1.9317;-1.5707,-2.9927,1.5202;-4.9123,.5416,-3.6942;-2.9689,4.3228,-1.3488;-1.7401,3.2291,.545;-2.285,1.3133,.0123;-2.2158,-1.3636,.434;.6803,.207,1.5548;1.5284,.3577,2.5242;1.1011,.6043,3.7388;2.7772,.2671,2.2987;3.6953,.8114,4.8773;-2.8171,.4981,3.3843;-1.6058,.5638,3.617;-.4764,.6154,3.8384;-4.24,.4458,3.227;-4.9336,-.7828,3.3089;-4.9847,1.6223,2.9854;-6.3193,-.8276,3.1588;-4.3692,-1.6991,3.4953;-6.3703,1.568,2.8362;-4.46,2.5779,2.9198;-7.0451,.3452,2.9221;-6.8387,-1.7872,3.2292;-6.9297,2.4896,2.6532;-8.1314,.3066,2.8063;/R:/0/N:39,35,37,2,13,33,34,3,11,7,10,29,30,6,14,32,4,9,5,8,25,28,1,23,22,26,27,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.4 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3478889.1.iqtc08.q/Gau-29155.inp" -scrdir="/scratch/3478889.1.iqtc08.q/" mem=3GB nprocshared=14 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm c 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 16 12 16 16 133 12 12 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 15.9949146 15.9949146 132.9054290 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 25 25 26 27 29 29 30 32 32 33 33 34 34 35 35 37 37 39 22 23 24 30 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 28 28 30 32 31 33 34 35 36 37 38 39 40 39 41 42 2.169 2.1651 1.9474 2.0968 1.3843 1.4087 1.092 1.4142 1.0932 1.4213 1.4379 1.4481 1.3534 1.0945 1.3261 1.3654 1.093 1.4212 1.3535 1.4379 1.4141 1.0931 1.0932 1.3842 1.4087 1.0919 1.0945 1.326 1.2968 1.311 1.2722 3.2309 2.8406 2.7908 1.2352 1.4325 1.152 1.4132 1.4132 1.3946 1.0922 1.3946 1.0922 1.3994 1.0935 1.3993 1.0935 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 22 22 22 23 23 24 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 1 1 8 1 1 5 1 24 24 26 26 1 1 29 29 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 22 22 22 23 23 23 24 25 25 25 28 30 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 23 24 30 24 30 30 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 8 14 14 5 6 6 25 26 27 27 27 29 31 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 77.4307 117.4898 122.7152 115.5037 124.44 99.9983 119.0277 121.2764 119.6957 119.3652 120.9459 119.6887 117.2351 123.4271 119.3378 119.5699 122.631 117.7987 120.7146 122.8222 116.4626 121.0939 118.458 120.448 119.5532 117.8126 122.6335 119.3556 117.2422 123.402 121.0888 120.479 118.432 119.6632 119.3665 120.9701 119.0197 121.2685 119.7114 120.6882 122.8331 116.4783 113.406 127.6849 118.9046 113.5452 127.52 118.918 130.1443 120.0854 120.0775 119.8371 46.7654 88.0716 92.0615 120.854 120.7831 118.3629 120.6169 119.0603 120.3224 120.6272 119.0464 120.3261 120.4454 119.5553 119.9992 120.4346 119.5596 120.0056 119.5127 120.2484 120.2389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 A78 A79 24 30 29 24 30 29 25 29 30 25 29 30 28 32 31 28 32 31 31 2 1 31 2 1 -1 -1 -1 -2 -2 -2 181.2596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.704 180.1331 181.5825 177.1444 180.5165 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 23 23 24 24 30 30 22 22 24 24 30 30 22 23 30 22 22 23 23 24 24 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 4 8 8 2 2 18 18 4 4 15 15 5 5 22 22 5 5 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 13 21 21 1 1 27 1 1 29 29 34 34 29 29 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 26 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 30 30 30 30 30 30 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 23 23 23 23 10 10 10 10 9 9 9 9 22 22 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 22 22 25 25 28 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 8 14 8 14 8 14 5 6 5 6 5 6 25 25 25 29 31 29 31 29 31 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 1 6 1 6 1 5 1 5 9 19 9 19 10 11 10 11 1 14 1 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 1 8 1 8 26 27 25 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 -0.5785 -179.7847 111.8341 -67.3721 -123.6341 57.1598 0.7404 179.2193 -113.9439 64.535 121.9739 -59.5472 136.261 -135.0897 0.9951 49.055 -131.4614 -48.2338 131.2497 -178.8527 0.6308 0.1079 179.9353 -179.7445 0.0829 -179.6019 0.0947 0.2529 179.9495 -0.083 179.8369 -179.9126 0.0072 179.626 -0.1427 -0.2972 179.934 -179.7936 0.1349 0.1246 -179.9469 0.2274 -179.467 -179.9928 0.3128 178.9628 0.341 -0.8099 -179.4316 -178.7232 -0.3163 0.9855 179.3924 0.1232 179.9626 -179.8039 0.0355 0.0151 -179.8153 179.694 -0.1363 0.3536 179.636 -179.3306 -0.0482 -0.1926 179.9648 179.6268 -0.2159 179.985 0.1603 0.1622 -179.6626 -0.0125 179.7578 -179.8349 -0.0646 179.5806 -0.1839 -0.1933 -179.9578 179.3803 0.2124 -0.3934 -179.5613 -2.8828 177.1398 0.9797 88.9332 -93.601 179.8216 0.0282 -0.2102 179.9964 -179.8331 -0.0201 0.1987 -179.9883 0.1062 -179.7658 179.897 0.025 -0.083 179.7853 -179.8936 -0.0253 0.0144 -179.9124 179.8858 -0.041 -0.026 179.9009 -179.8937 0.0332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 251 252 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 160 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00184 0.00494 0.00622 0.00801 0.00960 0.01148 0.01302 0.01403 0.01509 0.01742 0.01792 0.01834 0.01893 0.01912 0.01962 0.01995 0.02026 0.02036 0.02052 0.02075 0.02084 0.02096 0.02122 0.02141 0.02144 0.02159 0.02188 0.02204 0.02226 0.02239 0.02272 0.02330 0.02334 0.02449 0.02514 0.02773 0.03057 0.03629 0.04054 0.04803 0.07604 0.08584 0.09365 0.10423 0.11709 0.12724 0.15729 0.15813 0.15872 0.15977 0.15989 0.16001 0.16006 0.16010 0.16018 0.16044 0.16069 0.16116 0.16202 0.16575 0.17233 0.19497 0.21666 0.21833 0.22038 0.22189 0.22342 0.22958 0.23001 0.23523 0.24197 0.24588 0.24867 0.25283 0.27990 0.32075 0.33355 0.34312 0.34347 0.34422 0.34428 0.34446 0.34448 0.34463 0.34498 0.34535 0.34589 0.34623 0.34710 0.35320 0.35897 0.39000 0.39564 0.40051 0.40495 0.40688 0.41154 0.41735 0.42027 0.42347 0.43413 0.43971 0.44553 0.44644 0.45572 0.45886 0.46560 0.47996 0.49671 0.50425 0.53375 0.54047 0.58661 0.60966 0.62944 0.70875 0.95172 1.22461 1.36407 -1.67327882e-09 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 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 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 3.66843 4.49654 3.74586 6.89181 2.61163 2.66292 2.05123 2.66831 2.05378 2.68390 2.70996 2.73042 2.55582 2.05518 2.50172 2.57563 2.05336 2.68231 2.58850 2.71553 2.66763 2.05405 2.05345 2.61499 2.64756 2.05095 2.04920 2.53381 2.47140 2.52993 2.37312 6.45125 5.69154 5.65789 2.29451 2.70041 2.06821 2.66195 2.66300 2.63358 2.05215 2.63334 2.05125 2.64202 2.05389 2.64183 2.05388 2.05362 1.35309 2.87910 1.61392 1.91308 1.03954 1.79003 2.07274 2.11659 2.09378 2.08564 2.11291 2.08454 2.04727 2.14965 2.08608 2.08853 2.13898 2.05541 2.11205 2.14769 2.02333 2.10841 2.06839 2.10634 2.08271 2.06666 2.13378 2.08386 2.06010 2.13913 2.11654 2.10425 2.06235 2.08928 2.07912 2.11479 2.08242 2.11822 2.08254 2.11270 2.15146 2.01902 2.06641 2.13391 2.05940 1.83802 2.34659 2.07392 1.63526 1.99610 2.16561 2.12148 0.77326 2.36898 0.67211 2.10879 2.09769 2.07587 2.10074 2.07954 2.10283 2.10014 2.07912 2.10379 2.09970 2.08819 2.09529 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2.66293 2.05123 2.66832 2.05379 2.68390 2.70996 2.73042 2.55582 2.05518 2.50171 2.57563 2.05337 2.68231 2.58850 2.71553 2.66763 2.05405 2.05345 2.61499 2.64756 2.05096 2.04920 2.53381 2.47141 2.52994 2.37311 6.45120 5.69146 5.65790 2.29451 2.70041 2.06821 2.66195 2.66300 2.63359 2.05215 2.63334 2.05125 2.64202 2.05389 2.64183 2.05389 2.05362 1.35308 2.87909 1.61392 1.91311 1.03955 1.79004 2.07274 2.11659 2.09379 2.08564 2.11290 2.08454 2.04726 2.14966 2.08607 2.08853 2.13898 2.05540 2.11205 2.14768 2.02334 2.10841 2.06839 2.10634 2.08271 2.06666 2.13379 2.08386 2.06010 2.13914 2.11655 2.10424 2.06235 2.08928 2.07912 2.11478 2.08242 2.11822 2.08254 2.11269 2.15146 2.01903 2.06645 2.13390 2.05940 1.83804 2.34657 2.07393 1.63525 1.99611 2.16559 2.12148 0.77327 2.36903 0.67208 2.10881 2.09767 2.07587 2.10074 2.07954 2.10282 2.10015 2.07911 2.10379 2.09970 2.08819 2.09529 2.10021 2.08719 2.09578 2.08971 2.09648 2.09699 3.07784 3.10342 3.04110 3.18327 3.17512 3.16380 0.24387 -3.13342 2.33997 -1.03732 -0.76964 2.13626 -0.22809 -3.11946 -3.12903 0.26278 1.52491 -1.36646 2.53421 -1.71981 -0.64012 0.65005 -2.51375 -0.64099 2.47840 -2.48304 0.63635 0.00579 -3.12072 3.13483 0.00832 3.13317 0.00888 0.00396 -3.12033 -0.01432 -3.13484 3.11244 -0.00808 -3.10644 0.00971 0.01488 3.13103 3.12251 -0.00878 0.00244 -3.12885 -0.02467 3.10915 3.14116 -0.00820 -2.93421 0.00422 0.18240 3.12082 2.85167 -0.01381 -0.27343 -3.13892 -0.00994 3.14154 3.12112 -0.01058 0.01741 -3.13841 -3.11611 0.01126 -0.23239 3.13475 2.90120 -0.01485 -0.00017 3.13176 -3.12687 0.00506 3.13975 -0.00206 -0.01655 3.12482 -0.00296 3.13701 3.13841 -0.00480 3.13841 -0.00078 -0.00160 -3.14078 -2.89724 0.00956 0.24664 -3.12974 -0.06874 3.07383 -0.00460 2.02745 -1.04426 -3.09612 0.03183 0.00160 3.12955 3.09654 -0.02756 -0.00147 -3.12558 -0.00017 3.13764 -3.12793 0.00987 -0.00010 -3.13747 3.12376 -0.01362 -0.00142 3.13958 -3.13921 0.00179 0.00155 -3.13945 3.13891 -0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001181 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.691134e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 25 25 26 27 29 29 30 32 32 33 33 34 34 35 35 37 37 39 22 23 24 30 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 28 28 30 32 31 33 34 35 36 37 38 39 40 39 41 42 1.9412 2.3795 1.9822 3.647 1.382 1.4092 1.0855 1.412 1.0868 1.4203 1.4341 1.4449 1.3525 1.0876 1.3239 1.363 1.0866 1.4194 1.3698 1.437 1.4116 1.087 1.0866 1.3838 1.401 1.0853 1.0844 1.3408 1.3078 1.3388 1.2558 3.4139 3.0118 2.994 1.2142 1.429 1.0944 1.4086 1.4092 1.3936 1.0859 1.3935 1.0855 1.3981 1.0869 1.398 1.0869 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 24 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 1 1 8 1 1 5 1 24 24 26 26 1 1 29 29 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 22 22 22 23 23 23 24 25 25 25 28 30 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 23 24 30 24 30 30 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 8 14 14 5 6 6 25 26 27 27 27 29 31 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 77.5265 164.96 92.471 109.6116 59.5615 102.5612 118.7595 121.2715 119.965 119.4984 121.0606 119.4354 117.2997 123.1661 119.5233 119.6637 122.5547 117.7663 121.0117 123.0533 115.9281 120.803 118.5099 120.6845 119.3306 118.411 122.2568 119.3963 118.0352 122.5632 121.2691 120.5644 118.1642 119.7068 119.1249 121.1683 119.314 121.365 119.321 121.0488 123.2695 115.6815 118.3968 122.264 117.9949 105.3108 134.4496 118.8267 93.6936 114.3683 124.0801 121.5516 44.3047 135.7326 38.509 120.8248 120.1885 118.9387 120.3635 119.1488 120.483 120.3294 119.1245 120.5384 120.3037 119.6447 120.0513 120.3331 119.5872 120.0793 119.7315 120.1196 120.1488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 A77 A78 24 30 29 24 30 25 29 30 25 29 28 32 31 28 32 31 2 1 31 2 -1 -1 -1 -2 -2 176.3461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8112 174.2416 182.3856 181.917 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 23 23 24 24 30 30 22 22 24 24 30 30 22 23 30 22 22 23 23 24 24 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 4 8 8 2 2 18 18 4 4 15 15 5 5 22 22 5 5 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 13 21 21 1 1 27 1 1 29 29 34 34 29 29 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 26 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 30 30 30 30 30 30 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 23 23 23 23 10 10 10 10 9 9 9 9 22 22 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 22 22 25 25 28 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 8 14 8 14 8 14 5 6 5 6 5 6 25 25 25 29 31 29 31 29 31 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 1 6 1 6 1 5 1 5 9 19 9 19 10 11 10 11 1 14 1 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 1 8 1 8 26 27 25 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 13.9768 -179.5337 134.0734 -59.437 -44.0927 122.3968 -13.0724 -178.7313 -179.2841 15.0569 87.3672 -78.2918 145.1998 -98.5385 -36.6773 37.2386 -144.0214 -36.7335 142.0066 -142.274 36.4661 0.3306 -178.8038 179.6119 0.4776 179.5183 0.5093 0.2274 -178.7817 -0.8193 -179.6107 178.3293 -0.4622 -177.9857 0.5553 0.8516 179.3927 178.906 -0.5038 0.1402 -179.2696 -1.4122 178.1406 179.9775 -0.4696 -168.114 0.242 10.4532 178.8092 163.3839 -0.7914 -15.6717 -179.8471 -0.5699 179.997 178.827 -0.6061 0.9959 -179.82 -178.539 0.6451 -13.3187 179.6095 166.2203 -0.8515 -0.0091 179.4372 -179.1546 0.2916 179.895 -0.118 -0.9483 179.0386 -0.1692 179.7383 179.8176 -0.2749 179.8173 -0.0455 -0.0921 -179.9549 -165.9923 0.5489 14.1381 -179.3207 -3.9398 176.1169 -0.2653 116.1522 -59.8438 -177.3948 1.8227 0.0919 179.3095 177.4193 -1.5796 -0.0839 -179.0828 -0.0098 179.7732 -179.2169 0.5661 -0.0063 -179.7641 178.9783 -0.7795 -0.0814 179.8846 -179.8635 0.1025 0.0895 -179.8766 179.8461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 2 3 4 5 6 7 8 9 10 11 13 14 25 29 30 32 33 34 35 37 39 22 23 24 26 27 12 15 16 17 18 19 20 21 31 36 38 40 41 42 6-31G* 1 28 SDD 1 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 55 9 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 0.00000000 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 42 42 42 1.00e+00 60 F Grimme-D3 -0.0463191698 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524.6877499999999 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5.578552 6.551253 6.065506 7.079876 5.526114 4.327286 7.486226 6.164546 7.025471 4.160310 7.495385 6.226640 4.215730 3.631637 3.643888 2.224302 1.338781 0.000000 3.698164 6.504248 7.404880 7.261222 6.114019 5.255913 8.429594 6.352284 7.664316 8.598367 8.198618 9.244634 7.575181 6.265354 9.318199 6.906662 8.390982 4.647931 9.597338 8.221865 5.947626 5.558042 5.034370 2.264505 1.255799 2.264694 0.000000 5.138220 7.372855 7.985566 7.786136 6.888083 6.457573 8.701933 7.016765 8.029802 8.808910 8.478682 9.367249 8.005195 6.999535 9.476476 7.784084 8.809208 6.172786 9.660304 8.578639 6.839116 6.457665 6.198491 4.719061 3.413854 3.011836 2.994025 0.000000 4.595296 3.727915 3.706163 3.645623 3.582244 3.676350 4.366902 4.252593 4.880541 4.912940 5.906515 6.608245 6.298913 5.780486 4.848749 4.287492 4.247846 4.211447 5.724245 7.236143 6.412335 4.798333 3.619777 5.615512 5.073396 4.126564 5.710709 4.979194 0.000000 3.646987 3.922562 4.171778 3.978740 3.464385 3.420874 4.868560 3.997911 4.884035 5.250028 5.797178 6.630514 5.925500 5.187301 5.542541 4.545867 4.928131 3.759716 6.147192 6.833194 5.659442 4.204692 3.188997 4.513773 3.885909 2.925256 4.537658 3.994323 1.214202 0.000000 2.872569 4.313487 4.741417 4.452554 3.607086 3.462253 5.429102 3.974063 5.047539 5.673788 5.830587 6.759159 5.709516 4.770302 6.227215 4.965200 5.626085 3.590807 6.616039 6.568623 5.059362 3.824425 3.064158 3.530762 2.817776 1.841067 3.521365 3.335454 2.305682 1.094447 0.000000 5.806179 3.938908 3.567334 3.681878 4.133097 4.362418 4.099545 4.876936 5.190400 4.821659 6.285678 6.810835 6.941805 6.654167 4.266568 4.371379 3.741249 5.040361 5.472778 7.882967 7.418965 5.706565 4.459823 6.939344 6.475347 5.540768 7.111099 6.271427 1.428994 2.642350 3.730362 0.000000 6.786474 4.023500 3.816524 4.389903 5.031509 4.736602 4.896175 6.000091 6.364088 5.846244 7.548353 8.060298 8.246415 7.908163 4.837157 4.101593 3.716975 5.291973 6.478398 9.218211 8.664198 6.865242 5.190375 7.692026 7.231660 6.465326 7.728601 6.939717 2.467636 3.582251 4.632896 1.408643 0.000000 6.301329 4.702811 3.938347 3.706046 4.329720 5.178366 3.603042 4.786918 4.703442 4.126996 5.682159 6.010758 6.521594 6.522960 3.646137 5.271128 3.969087 6.013971 4.550020 7.398045 7.390721 5.762745 5.029691 7.716349 7.326339 6.264177 8.085005 7.164254 2.460297 3.557015 4.578800 1.409197 2.427168 0.000000 7.997078 4.829906 4.372377 5.004925 5.915338 5.777892 5.220952 6.861342 7.002595 6.228282 8.183247 8.548602 9.044302 8.868784 4.869185 4.807079 3.924347 6.408952 6.684591 9.999915 9.704631 7.872103 6.254192 9.001542 8.595526 7.808761 9.117482 8.276969 3.741110 4.910161 5.977910 2.431286 1.393633 2.795145 0.000000 6.754020 3.901661 4.066850 4.823291 5.308270 4.535573 5.572155 6.389690 6.954796 6.565804 8.167682 8.777235 8.748943 8.249442 5.594678 3.775011 4.070831 4.883502 7.296345 9.740456 8.920929 7.127788 5.188329 7.387631 6.889056 6.280457 7.249481 6.572750 2.684553 3.560569 4.499902 2.157254 1.085949 3.408967 2.157998 0.000000 7.591114 5.406765 4.478648 4.419552 5.333354 6.143832 4.038282 5.834246 5.542903 4.659138 6.508811 6.659180 7.511292 7.664016 3.693539 5.833395 4.163023 7.014694 4.847137 8.358449 8.591128 6.935222 6.121876 9.022116 8.674868 7.643474 9.420209 8.465187 3.736007 4.891602 5.936018 2.431241 2.794642 1.393504 2.418208 3.880523 0.000000 5.859900 5.069219 4.264177 3.663764 4.062751 5.320015 3.397544 4.196251 3.971251 3.563138 4.788410 5.089850 5.601535 5.709718 3.656020 5.800423 4.469400 6.187313 3.939719 6.422882 6.582051 5.109293 4.896769 7.430623 7.062883 5.907153 7.907566 6.987221 2.671696 3.514545 4.399718 2.157100 3.408250 1.085475 3.880513 4.301246 2.158072 0.000000 8.355664 5.466157 4.678389 5.021292 6.050141 6.409647 4.843038 6.793834 6.648470 5.709228 7.728169 7.926475 8.722829 8.765754 4.341482 5.633106 4.143630 7.191909 5.956694 9.619321 9.677030 7.907401 6.666124 9.603730 9.243911 8.328993 9.885630 8.963621 4.239409 5.450860 6.533532 2.811149 2.421402 2.421559 1.398099 3.407967 1.397998 3.407929 0.000000 8.807301 5.290341 4.971250 5.800303 6.745337 6.334353 6.083494 7.788918 7.981202 7.173095 9.200522 9.573352 10.063065 9.843138 5.653336 5.047452 4.411188 6.867682 7.629740 11.036209 10.665430 8.794554 6.976748 9.672809 9.269802 8.580502 9.706888 8.910576 4.614662 5.724629 6.758775 3.413593 2.149862 3.882014 1.086873 2.482138 3.404375 4.967360 2.158213 0.000000 8.142240 6.204384 5.136529 4.880501 5.817308 6.919808 4.184885 6.119681 5.576530 4.586911 6.391697 6.363729 7.488762 7.837398 3.746856 6.701585 4.784542 7.850622 4.526904 8.255316 8.802236 7.255562 6.764154 9.706384 9.399989 8.310919 10.208041 9.219617 4.606979 5.695909 6.692326 3.413324 3.881505 2.149128 3.404575 4.967369 1.086869 2.481743 2.158417 4.304494 0.000000 9.380883 6.297053 5.445250 5.826040 6.955173 7.336934 5.499903 7.683066 7.422989 6.358729 8.471485 8.568095 9.544654 9.677421 4.829181 6.389992 4.755797 8.131367 6.468826 10.416717 10.620529 8.850723 7.625591 10.653475 10.320092 9.410387 10.963054 10.022274 5.326042 6.537130 7.618663 3.897878 3.405584 3.405835 2.158822 4.305785 2.159041 4.306031 1.086730 2.487707 2.488543 0.000000 0.1497297 0.0884855 0.0676043 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 462 462 462 462 462 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 469 469 469 469 MxSgAt= 42 MxSgA2= 42. 1 -1.50999174e-01 2.03041195e-01 7.08202428e-01 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 29 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 8 6 8 8 55 6 6 1 6 6 6 6 1 6 1 6 1 1 1 0.002310496 0.000268051 0.001808728 -0.000186604 -0.002994627 0.000059784 -0.001252187 -0.001716832 -0.001373141 0.000244240 0.000355987 0.000320633 -0.002319130 0.000842982 -0.003092103 0.001368086 -0.005009311 0.002860586 -0.001341247 -0.000971811 -0.001782789 -0.002298422 -0.001835626 -0.002641835 0.000216915 -0.000206837 0.000449202 -0.001404251 0.000378350 -0.001953158 -0.001243626 0.001007595 -0.001862220 0.002083561 -0.001882805 0.003214443 -0.000380283 0.002965420 -0.000829195 0.001113069 0.005662844 0.001160382 0.002036674 0.002508806 0.002674158 -0.000382645 0.004381174 -0.000928510 0.001904678 0.002870693 0.002491241 -0.002728110 0.002765232 -0.004035586 0.002156191 -0.001441418 0.003285028 -0.000112823 -0.004471997 0.000429966 -0.002516954 -0.004012728 -0.002947659 0.001657380 -0.001458991 0.003113860 0.001610663 0.002405404 0.002445444 -0.012115327 -0.002481100 -0.015144058 0.012914084 0.002105937 0.014587715 -0.006043279 0.000234248 0.000478810 -0.003056153 -0.001377366 -0.007452085 0.005693848 0.001431845 0.007225981 0.001363281 0.000104339 0.000309203 -0.002606863 -0.000270254 -0.001074064 -0.000292805 -0.000047483 -0.000201672 -0.000857055 -0.000062579 -0.000438375 0.002252221 -0.002574045 0.000231927 0.002189923 0.002581087 -0.000463070 -0.001206548 -0.002543020 0.000126420 -0.001893416 0.003565525 -0.000896359 -0.001256693 0.002445197 -0.000566798 -0.001746578 -0.003742717 0.000088850 -0.002633931 -0.000061233 -0.000464484 0.002166510 0.003720759 -0.000323971 0.002299423 -0.003585046 0.000660999 0.004293689 0.000146350 0.000447773 0.015144058 0.003404641 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1361.51187599540 -1361.51187841239 -0.000002416988 -1361.51187843897 -0.000000026580 -1361.51187844760 -0.000000008632 -1361.51187845329 -0.000000005686 -1361.51187845461 -0.000000001319 -1361.51187845471 -0.000000000099 -1361.51187845474 -0.000000000035 -1361.51187845 8 1.271874051324e+03 -8.690022963313e+03 3.309393250306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 702142 IEndB= 702142 NGot= 402653184 MDV= 402192833 LenX= 402192833 LenY= 401967683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT261754.600S Mon Nov 24 19:52:23 2025 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs C C H C C C C H C H C H H H 0.029841 -0.159371 -0.167438 0.152278 0.225089 0.033222 -0.197252 0.224929 0.152362 -0.197044 -0.167379 0.164633 -0.159282 0.032777 0.155640 0.164115 0.164675 0.193019 0.155646 0.163830 0.192073 -0.425139 -0.425913 -0.526989 0.664435 -0.699968 -0.673486 0.873299 0.151394 -0.412893 0.325470 0.003709 -0.153582 -0.153110 -0.146066 0.155797 -0.146420 0.154635 -0.139943 0.140075 0.140042 0.138290 0.00000 -10.24006 -10.22823 -10.22333 -10.22225 -10.21610 -10.20718 -10.20637 -10.20159 -10.20091 -10.19952 -10.19453 -10.19450 -10.19393 -10.18953 -10.18739 -10.18683 -10.18668 -10.18627 -10.18605 -10.16922 -10.15710 -4.43871 -2.73708 -2.73343 -2.72939 -1.03183 -0.98921 -0.96239 -0.93622 -0.87796 -0.86099 -0.85795 -0.85010 -0.80882 -0.80147 -0.77390 -0.74915 -0.74633 -0.74559 -0.71114 -0.65844 -0.64662 -0.63457 -0.61643 -0.60507 -0.60362 -0.55601 -0.53866 -0.53671 -0.51429 -0.50995 -0.50804 -0.50288 -0.49343 -0.48710 -0.48407 -0.46886 -0.46638 -0.45146 -0.43919 -0.43395 -0.43037 -0.42614 -0.42301 -0.42090 -0.41928 -0.40871 -0.40098 -0.39161 -0.37474 -0.37387 -0.37129 -0.36326 -0.35730 -0.35590 -0.35399 -0.34721 -0.34154 -0.32266 -0.30251 -0.29833 -0.29682 -0.27885 -0.26109 -0.25492 -0.25332 -0.24376 -0.23323 -0.22468 -0.22127 -0.21721 -0.21164 -0.19408 -0.19167 -0.18528 -0.18032 -0.16576 -0.13069 -0.05694 -0.05207 -0.02806 -0.02083 -0.00905 -0.00125 0.00807 0.01177 0.01575 0.01982 0.03050 0.04740 0.05686 0.06061 0.06718 0.07444 0.08554 0.09474 0.10301 0.10809 0.11250 0.12491 0.13075 0.13538 0.14827 0.15026 0.15934 0.16263 0.16454 0.18263 0.18775 0.18959 0.19114 0.19887 0.20228 0.20992 0.22023 0.23179 0.24061 0.24271 0.25257 0.25887 0.26265 0.27231 0.28659 0.28996 0.29589 0.30354 0.30463 0.30809 0.30873 0.31571 0.31710 0.32301 0.33312 0.33786 0.35038 0.35880 0.36048 0.37235 0.38015 0.38324 0.40000 0.41540 0.43728 0.45365 0.45960 0.46377 0.48352 0.49725 0.50393 0.50875 0.51620 0.52076 0.53059 0.53277 0.53885 0.53984 0.54257 0.55111 0.55376 0.55606 0.56634 0.56811 0.57706 0.57965 0.58578 0.58717 0.59431 0.59945 0.60182 0.60573 0.61073 0.61594 0.61768 0.62072 0.62944 0.63511 0.64245 0.64386 0.65132 0.65794 0.66388 0.67030 0.67349 0.68356 0.69095 0.70179 0.70753 0.72501 0.73999 0.74477 0.74822 0.76151 0.77947 0.78808 0.79438 0.80979 0.81324 0.81776 0.82354 0.82797 0.83426 0.83832 0.83977 0.84337 0.85181 0.85782 0.85821 0.86788 0.87475 0.88347 0.89278 0.90163 0.90763 0.92207 0.92903 0.93374 0.94790 0.95172 0.95508 0.96209 0.97694 0.98314 0.99246 0.99869 1.01284 1.01324 1.02509 1.03978 1.05115 1.06783 1.07509 1.09281 1.09989 1.10535 1.11228 1.12237 1.12546 1.13198 1.14784 1.15323 1.15911 1.16985 1.17202 1.19084 1.20022 1.20791 1.21666 1.22995 1.23340 1.24545 1.25039 1.25104 1.25628 1.26403 1.27520 1.27843 1.29389 1.29585 1.31957 1.34960 1.35661 1.37330 1.38310 1.38628 1.39788 1.41692 1.43198 1.43911 1.44330 1.44475 1.45044 1.45860 1.46308 1.46742 1.47796 1.48195 1.48832 1.49028 1.49741 1.50079 1.50826 1.51014 1.52326 1.53795 1.55851 1.58126 1.58635 1.59808 1.61043 1.63304 1.64590 1.65597 1.68648 1.73026 1.74382 1.75545 1.77529 1.79207 1.79560 1.80396 1.81492 1.81654 1.82844 1.83627 1.84673 1.86396 1.87310 1.88953 1.90542 1.90650 1.91101 1.91763 1.92436 1.93082 1.93147 1.93838 1.94645 1.95494 1.96553 1.97218 1.97759 1.98350 1.98906 1.99464 2.00523 2.01313 2.01904 2.03611 2.04904 2.05803 2.06467 2.07000 2.08533 2.10976 2.13583 2.14169 2.15032 2.15657 2.16464 2.16766 2.19206 2.19518 2.21087 2.21818 2.22934 2.24895 2.25155 2.27310 2.28194 2.28793 2.29127 2.30100 2.30729 2.30871 2.31004 2.31847 2.33488 2.35135 2.35513 2.38479 2.41330 2.42028 2.46779 2.48401 2.50181 2.54162 2.58161 2.59091 2.59461 2.62123 2.62286 2.64337 2.64772 2.65285 2.65432 2.66456 2.67990 2.71105 2.72486 2.72563 2.73073 2.73503 2.74043 2.75888 2.77043 2.78762 2.81286 2.82647 2.82864 2.84644 2.85718 2.86777 2.87113 2.87745 2.89272 2.91853 2.93927 2.95765 3.01030 3.04447 3.06559 3.12051 3.15233 3.16100 3.18400 3.26068 3.34547 3.36150 3.43472 3.51420 3.54629 3.66777 19.66762 20.23862 20.32729 20.61244 57.57724 57.63236 57.78836 78.52159 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs C C H C C C C H C H C H H H 0.089356 -0.154756 -0.161449 0.157524 0.193731 0.021865 -0.192582 0.241032 0.152798 -0.206766 -0.180722 0.159863 -0.154179 0.038413 0.153203 0.156802 0.161919 0.185068 0.150553 0.161675 0.194191 -0.484776 -0.396510 -0.544828 0.706204 -0.636422 -0.633148 0.877436 0.117957 -0.494706 0.308656 0.002987 -0.150497 -0.145174 -0.147541 0.151454 -0.149916 0.156508 -0.137262 0.144790 0.143688 0.143562 0.00000 -4.15121233e+00 1.97768151e+00 2.97225705e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.5513 5.0268 7.5547 13.9166 -162.0070 -147.6871 -94.2616 10.3887 3.5369 12.9812 -27.3551 -13.0352 40.3903 10.3887 3.5369 12.9812 907.6874 -88.1850 -111.2289 339.6486 -55.1785 -289.2402 438.5593 114.5229 -195.5044 72.5328 -11688.9648 -2497.4256 -3766.6946 -231.0844 915.8449 -424.0916 156.6470 1412.6242 1111.8821 -2421.9052 -3594.0630 -1341.3506 -113.9612 334.6853 26.1767 0 -1361.5118785 2.209E-9 6.194E-6 -20.3378258,-9.691359,30.0291848,7.7237409,2.6295641,9.6511839 C01 [X(C21H14Cs1Cu1N2O3)] -4.1512123 1.9776815 2.9722571 0.000002003 -0.000000822 -0.000006319 0.000001135 -0.000003225 0.000008492 0.000001188 -0.000001720 0.000008714 -0.000001469 -0.000005526 0.000002357 0.000002322 -0.000006992 0.000002326 0.000004477 0.000006983 0.000005551 0.000000873 -0.000006885 -0.000000412 0.000002278 0.000000546 -0.000003683 -0.000000978 -0.000007330 -0.000006572 0.000000392 -0.000010491 -0.000002910 -0.000002379 -0.000010249 -0.000010209 -0.000002019 -0.000010064 -0.000012225 0.000000059 -0.000009088 -0.000011871 -0.000000977 -0.000013483 -0.000007396 -0.000002019 -0.000007478 0.000002662 -0.000000007 -0.000001237 0.000013381 -0.000001219 -0.000004260 0.000009006 0.000001087 -0.000001884 0.000009803 -0.000002170 -0.000008889 -0.000005138 -0.000000544 -0.000008694 -0.000016242 0.000000546 -0.000003416 -0.000010936 -0.000003897 -0.000001247 -0.000000272 -0.000010010 -0.000006700 -0.000001483 0.000006292 -0.000003609 0.000005590 0.000004125 0.000009382 -0.000007276 -0.000012765 0.000009814 -0.000002372 0.000003645 0.000003125 -0.000001039 0.000001247 0.000015973 -0.000003769 0.000000280 0.000001109 0.000000533 0.000005910 0.000014972 0.000002278 -0.000003536 0.000004324 -0.000004497 0.000002267 0.000008889 0.000004585 -0.000000042 0.000008980 0.000004659 -0.000001574 0.000004529 0.000001342 0.000000422 0.000008113 0.000008141 0.000002328 0.000008584 0.000009126 0.000002004 0.000001876 -0.000000575 -0.000000059 0.000003448 -0.000004044 0.000001516 0.000006507 0.000005162 0.000000717 0.000008106 0.000011172 -0.000000948 0.000003171 -0.000001640 -0.000000501 0.000004860 0.000006001 524.6877499999999 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3.1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3C2C2HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;;s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:.3052,.6343,.3532;-2.8594,-2.8628,.4469;-3.9304,-2.1866,-.1058;-3.7434,-.8806,-.6089;-2.443,-.3203,-.4993;-1.6059,-2.221,.4984;-4.8002,-.1052,-1.1908;-2.2047,1.029,-.9577;-3.2705,1.7641,-1.5395;-4.5705,1.1603,-1.6417;-3.0064,3.0785,-1.9815;-3.8021,3.6651,-2.4326;-1.7322,3.5966,-1.8303;-.7364,2.8074,-1.2399;-5.7914,-.5456,-1.2556;-2.972,-3.8652,.8478;-4.918,-2.6386,-.1471;-.7403,-2.716,.9325;-5.3743,1.7445,-2.0822;-1.4879,4.601,-2.1609;.2722,3.1841,-1.1102;-.9503,1.5575,-.8043;-1.4051,-.9918,.0496;1.9097,-.2261,1.1371;1.6237,.1558,2.3547;.5425,.9398,2.4482;2.2895,-.169,3.3688;.6669,1.259,5.4405;-3.4056,-.1521,2.9471;-2.2188,.104,2.9317;-1.1526,.3181,2.8081;-4.7996,-.4615,2.8932;-5.2915,-1.6708,3.4222;-5.6972,.4204,2.259;-6.6446,-1.9873,3.3163;-4.6009,-2.3582,3.9017;-7.0487,.0964,2.1575;-5.3188,1.3462,1.837;-7.5276,-1.107,2.6838;-7.011,-2.9253,3.7254;-7.7297,.7837,1.6624;-8.5818,-1.3576,2.6012;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26;30,29,39,35,37,33,34,32/E:;(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3 Gaussian 09 GINC-G4NODEC1 IZAMORA Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524.6877499999999 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3.1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3C2C2HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;;s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:.3052,.6343,.3532;-2.8594,-2.8628,.4469;-3.9304,-2.1866,-.1058;-3.7434,-.8806,-.6089;-2.443,-.3203,-.4993;-1.6059,-2.221,.4984;-4.8002,-.1052,-1.1908;-2.2047,1.029,-.9577;-3.2705,1.7641,-1.5395;-4.5705,1.1603,-1.6417;-3.0064,3.0785,-1.9815;-3.8021,3.665,-2.4326;-1.7322,3.5966,-1.8303;-.7364,2.8074,-1.2398;-5.7914,-.5456,-1.2556;-2.972,-3.8652,.8478;-4.918,-2.6386,-.1471;-.7403,-2.716,.9325;-5.3743,1.7445,-2.0822;-1.4879,4.601,-2.1609;.2722,3.1841,-1.1102;-.9503,1.5575,-.8043;-1.4051,-.9918,.0496;1.9097,-.2261,1.1371;1.6237,.1558,2.3547;.5425,.9398,2.4482;2.2895,-.169,3.3688;.6669,1.259,5.4405;-3.4056,-.1521,2.9471;-2.2188,.104,2.9317;-1.1526,.3181,2.8081;-4.7996,-.4615,2.8932;-5.2915,-1.6708,3.4222;-5.6972,.4204,2.259;-6.6446,-1.9873,3.3163;-4.6009,-2.3582,3.9017;-7.0487,.0964,2.1575;-5.3188,1.3462,1.837;-7.5276,-1.107,2.6838;-7.011,-2.9253,3.7254;-7.7297,.7837,1.6624;-8.5818,-1.3576,2.6012;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26;30,29,39,35,37,33,34,32/E:;(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3 Title Card Required Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 16 12 16 16 133 12 12 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 15.9949146 15.9949146 132.9054290 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -5.6000000 -3.6000000 -5.6000000 -5.6000000 0.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3478889.1.iqtc08.q/Gau-29156.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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 25 25 26 27 29 29 30 32 32 33 33 34 34 35 35 37 37 39 22 23 24 30 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 28 28 30 32 31 33 34 35 36 37 38 39 40 39 41 42 1.9412 2.3795 1.9822 3.647 1.382 1.4092 1.0855 1.412 1.0868 1.4203 1.4341 1.4449 1.3525 1.0876 1.3239 1.363 1.0866 1.4194 1.3698 1.437 1.4116 1.087 1.0866 1.3838 1.401 1.0853 1.0844 1.3408 1.3078 1.3388 1.2558 3.4139 3.0118 2.994 1.2142 1.429 1.0944 1.4086 1.4092 1.3936 1.0859 1.3935 1.0855 1.3981 1.0869 1.398 1.0869 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 22 23 23 24 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 1 1 8 1 1 5 1 24 24 26 26 1 1 29 29 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 22 22 22 23 23 23 24 25 25 25 28 30 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 23 24 30 24 30 30 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 8 14 14 5 6 6 25 26 27 27 27 29 31 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 77.5265 164.96 92.471 109.6116 59.5615 102.5612 118.7595 121.2715 119.965 119.4984 121.0606 119.4354 117.2997 123.1661 119.5233 119.6637 122.5547 117.7663 121.0117 123.0533 115.9281 120.803 118.5099 120.6845 119.3306 118.411 122.2568 119.3963 118.0352 122.5632 121.2691 120.5644 118.1642 119.7068 119.1249 121.1683 119.314 121.365 119.321 121.0488 123.2695 115.6815 118.3968 122.264 117.9949 105.3108 134.4496 118.8267 93.6936 114.3683 124.0801 121.5516 44.3047 135.7326 38.509 120.8248 120.1885 118.9387 120.3635 119.1488 120.483 120.3294 119.1245 120.5384 120.3037 119.6447 120.0513 120.3331 119.5872 120.0793 119.7315 120.1196 120.1488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 A76 A77 A78 A79 24 30 29 24 30 29 25 29 30 25 29 30 28 32 31 28 32 31 31 2 1 31 2 1 -1 -1 -1 -2 -2 -2 176.3461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8112 174.2416 182.3856 181.917 181.2599 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 23 23 24 24 30 30 22 22 24 24 30 30 22 23 30 22 22 23 23 24 24 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 4 8 8 2 2 18 18 4 4 15 15 5 5 22 22 5 5 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 13 21 21 1 1 27 1 1 29 29 34 34 29 29 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 24 24 26 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 30 30 30 30 30 30 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 23 23 23 23 10 10 10 10 9 9 9 9 22 22 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 22 22 25 25 28 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 8 14 8 14 8 14 5 6 5 6 5 6 25 25 25 29 31 29 31 29 31 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 1 6 1 6 1 5 1 5 9 19 9 19 10 11 10 11 1 14 1 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 1 8 1 8 26 27 25 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 13.9768 -179.5337 134.0734 -59.437 -44.0927 122.3968 -13.0724 -178.7313 -179.2841 15.0569 87.3672 -78.2918 145.1998 -98.5385 -36.6773 37.2386 -144.0214 -36.7335 142.0066 -142.274 36.4661 0.3306 -178.8038 179.6119 0.4776 179.5183 0.5093 0.2274 -178.7817 -0.8193 -179.6107 178.3293 -0.4622 -177.9857 0.5553 0.8516 179.3927 178.906 -0.5038 0.1402 -179.2696 -1.4122 178.1406 179.9775 -0.4696 -168.114 0.242 10.4532 178.8092 163.3839 -0.7914 -15.6717 -179.8471 -0.5699 179.997 178.827 -0.6061 0.9959 -179.82 -178.539 0.6451 -13.3187 179.6095 166.2203 -0.8515 -0.0091 179.4372 -179.1546 0.2916 179.895 -0.118 -0.9483 179.0386 -0.1692 179.7383 179.8176 -0.2749 179.8173 -0.0455 -0.0921 -179.9549 -165.9923 0.5489 14.1381 -179.3207 -3.9398 176.1169 -0.2653 116.1522 -59.8438 -177.3948 1.8227 0.0919 179.3095 177.4193 -1.5796 -0.0839 -179.0828 -0.0098 179.7732 -179.2169 0.5661 -0.0063 -179.7641 178.9783 -0.7795 -0.0814 179.8846 -179.8635 0.1025 0.0895 -179.8766 179.8461 -0.12 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00095 0.00154 0.00356 0.00435 0.00478 0.00705 0.00872 0.00910 0.01023 0.01196 0.01333 0.01435 0.01538 0.01552 0.01584 0.01670 0.01708 0.01721 0.01741 0.01825 0.01879 0.02038 0.02090 0.02112 0.02163 0.02284 0.02301 0.02340 0.02399 0.02463 0.02506 0.02566 0.02576 0.02672 0.02693 0.02766 0.02804 0.02817 0.02962 0.03239 0.04113 0.05240 0.06061 0.06090 0.07868 0.09199 0.10042 0.10865 0.11107 0.11138 0.11257 0.11667 0.11914 0.12076 0.12152 0.12480 0.12503 0.12620 0.12785 0.12984 0.13292 0.13381 0.14937 0.16257 0.16837 0.18445 0.18859 0.19374 0.19441 0.19474 0.19842 0.19962 0.20187 0.20314 0.20401 0.21556 0.23923 0.25270 0.27013 0.27499 0.29180 0.29534 0.30701 0.32710 0.34706 0.35615 0.35646 0.35853 0.35953 0.36113 0.36159 0.36223 0.36286 0.36314 0.36399 0.36442 0.36577 0.36653 0.37145 0.37413 0.38136 0.38866 0.40043 0.41986 0.42112 0.43291 0.43575 0.43954 0.46406 0.47178 0.48648 0.50198 0.50829 0.51289 0.52175 0.52446 0.55465 0.69585 0.95214 1.06985 Angle between quadratic step and forces= 73.16 degrees. 1 2 0.00039174 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.66843 4.49654 3.74586 6.89181 2.61163 2.66292 2.05123 2.66831 2.05378 2.68390 2.70996 2.73042 2.55582 2.05518 2.50172 2.57563 2.05336 2.68231 2.58850 2.71553 2.66763 2.05405 2.05345 2.61499 2.64756 2.05095 2.04920 2.53381 2.47140 2.52993 2.37312 6.45125 5.69154 5.65789 2.29451 2.70041 2.06821 2.66195 2.66300 2.63358 2.05215 2.63334 2.05125 2.64202 2.05389 2.64183 2.05388 2.05362 1.35309 2.87910 1.61392 1.91308 1.03954 1.79003 2.07274 2.11659 2.09378 2.08564 2.11291 2.08454 2.04727 2.14965 2.08608 2.08853 2.13898 2.05541 2.11205 2.14769 2.02333 2.10841 2.06839 2.10634 2.08271 2.06666 2.13378 2.08386 2.06010 2.13913 2.11654 2.10425 2.06235 2.08928 2.07912 2.11479 2.08242 2.11822 2.08254 2.11270 2.15146 2.01902 2.06641 2.13391 2.05940 1.83802 2.34659 2.07392 1.63526 1.99610 2.16561 2.12148 0.77326 2.36898 0.67211 2.10879 2.09769 2.07587 2.10074 2.07954 2.10283 2.10014 2.07912 2.10379 2.09970 2.08819 2.09529 2.10021 2.08719 2.09578 2.08971 2.09648 2.09699 3.07782 3.10339 3.04109 3.18323 3.17505 3.16358 0.24394 -3.13345 2.34002 -1.03737 -0.76956 2.13623 -0.22816 -3.11945 -3.12910 0.26279 1.52485 -1.36645 2.53421 -1.71982 -0.64014 0.64994 -2.51365 -0.64112 2.47848 -2.48315 0.63645 0.00577 -3.12071 3.13482 0.00833 3.13319 0.00889 0.00397 -3.12033 -0.01430 -3.13480 3.11243 -0.00807 -3.10644 0.00969 0.01486 3.13099 3.12250 -0.00879 0.00245 -3.12884 -0.02465 3.10914 3.14120 -0.00820 -2.93414 0.00422 0.18244 3.12081 2.85159 -0.01381 -0.27352 -3.13892 -0.00995 3.14154 3.12112 -0.01058 0.01738 -3.13845 -3.11609 0.01126 -0.23246 3.13478 2.90109 -0.01486 -0.00016 3.13177 -3.12684 0.00509 3.13976 -0.00206 -0.01655 3.12481 -0.00295 3.13703 3.13841 -0.00480 3.13840 -0.00079 -0.00161 -3.14081 -2.89711 0.00958 0.24676 -3.12974 -0.06876 3.07382 -0.00463 2.02724 -1.04447 -3.09612 0.03181 0.00160 3.12954 3.09655 -0.02757 -0.00146 -3.12558 -0.00017 3.13763 -3.12792 0.00988 -0.00011 -3.13748 3.12376 -0.01360 -0.00142 3.13958 -3.13921 0.00179 0.00156 -3.13944 3.13891 -0.00209 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00013 -0.00012 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 0.00001 0.00007 0.00011 0.00022 -0.00014 0.00006 -0.00003 0.00017 -0.00016 0.00004 0.00010 0.00006 0.00004 0.00000 0.00005 0.00002 -0.00006 0.00006 0.00007 0.00024 0.00002 0.00024 0.00002 0.00021 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00005 0.00000 -0.00001 0.00003 0.00005 0.00005 0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00007 -0.00005 -0.00009 -0.00006 -0.00006 -0.00004 -0.00005 -0.00003 0.00005 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00006 0.00002 0.00003 0.00016 -0.00003 0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00004 -0.00024 -0.00003 -0.00023 -0.00002 0.00000 -0.00003 0.00007 0.00045 0.00043 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00009 0.00003 0.00015 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00003 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00013 -0.00012 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 0.00001 0.00007 0.00011 0.00022 -0.00014 0.00006 -0.00003 0.00017 -0.00016 0.00004 0.00010 0.00006 0.00004 0.00000 0.00005 0.00002 -0.00006 0.00006 0.00007 0.00024 0.00002 0.00024 0.00002 0.00021 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00005 0.00000 -0.00001 0.00003 0.00005 0.00005 0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00007 -0.00005 -0.00009 -0.00006 -0.00006 -0.00004 -0.00005 -0.00003 0.00005 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00006 0.00002 0.00003 0.00016 -0.00003 0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00004 -0.00024 -0.00003 -0.00023 -0.00002 0.00000 -0.00003 0.00007 0.00045 0.00043 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 3.66844 4.49663 3.74589 6.89195 2.61164 2.66293 2.05123 2.66832 2.05379 2.68390 2.70996 2.73043 2.55581 2.05518 2.50171 2.57563 2.05337 2.68231 2.58849 2.71554 2.66763 2.05406 2.05345 2.61499 2.64756 2.05096 2.04920 2.53380 2.47140 2.52995 2.37312 6.45128 5.69157 5.65793 2.29451 2.70041 2.06820 2.66195 2.66300 2.63359 2.05215 2.63334 2.05125 2.64202 2.05389 2.64183 2.05389 2.05363 1.35307 2.87915 1.61388 1.91310 1.03956 1.79002 2.07274 2.11659 2.09379 2.08565 2.11290 2.08454 2.04726 2.14967 2.08607 2.08853 2.13897 2.05541 2.11204 2.14768 2.02335 2.10841 2.06839 2.10634 2.08270 2.06666 2.13379 2.08386 2.06010 2.13914 2.11655 2.10424 2.06235 2.08928 2.07912 2.11479 2.08243 2.11822 2.08254 2.11268 2.15146 2.01904 2.06646 2.13390 2.05940 1.83804 2.34656 2.07394 1.63525 1.99612 2.16558 2.12149 0.77326 2.36911 0.67199 2.10882 2.09766 2.07587 2.10074 2.07954 2.10282 2.10015 2.07911 2.10379 2.09970 2.08819 2.09529 2.10021 2.08719 2.09578 2.08971 2.09648 2.09699 3.07789 3.10347 3.04110 3.18330 3.17516 3.16380 0.24380 -3.13339 2.33999 -1.03720 -0.76972 2.13627 -0.22806 -3.11939 -3.12906 0.26279 1.52490 -1.36643 2.53415 -1.71976 -0.64007 0.65018 -2.51362 -0.64088 2.47850 -2.48294 0.63644 0.00577 -3.12075 3.13482 0.00830 3.13320 0.00890 0.00398 -3.12032 -0.01433 -3.13484 3.11244 -0.00808 -3.10640 0.00974 0.01492 3.13106 3.12251 -0.00878 0.00244 -3.12886 -0.02472 3.10909 3.14111 -0.00826 -2.93421 0.00418 0.18240 3.12078 2.85164 -0.01380 -0.27348 -3.13892 -0.00997 3.14153 3.12111 -0.01058 0.01743 -3.13839 -3.11607 0.01129 -0.23229 3.13475 2.90128 -0.01487 -0.00016 3.13176 -3.12685 0.00506 3.13973 -0.00209 -0.01657 3.12480 -0.00295 3.13701 3.13841 -0.00481 3.13843 -0.00076 -0.00158 -3.14076 -2.89735 0.00955 0.24653 -3.12976 -0.06876 3.07379 -0.00456 2.02768 -1.04404 -3.09613 0.03183 0.00158 3.12955 3.09654 -0.02756 -0.00147 -3.12556 -0.00015 3.13765 -3.12793 0.00987 -0.00008 -3.13747 3.12376 -0.01363 -0.00142 3.13957 -3.13921 0.00179 0.00154 -3.13946 3.13891 -0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002576 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.437829e-09 Grimme-D3 -0.0541815956 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 4.717343 0.000000 5.109738 1.382016 0.000000 4.428579 2.413607 1.412010 0.000000 3.031603 2.744602 2.418771 1.420258 0.000000 3.438938 1.409158 2.402019 2.755300 2.303999 0.000000 5.384800 3.748744 2.503155 1.434050 2.465955 4.187243 0.000000 2.859006 4.189011 3.747567 2.477094 1.444875 3.611253 2.842077 0.000000 4.200530 5.052027 4.254296 2.843237 2.472177 4.775402 2.440464 1.419418 0.000000 5.294232 4.845176 3.737718 2.432280 2.832630 4.980133 1.362965 2.466186 1.436997 0.000000 4.731922 6.420088 5.665097 4.254587 3.750495 6.016235 3.738854 2.427149 1.411649 2.498270 0.000000 5.815147 7.196745 6.298599 4.898176 4.633375 6.932461 4.093072 3.416962 2.166533 2.736720 1.086636 0.000000 4.206363 6.941185 6.422760 5.057888 4.197513 6.267589 4.850285 2.752660 2.410220 3.745290 1.383792 2.156879 0.000000 2.888816 6.285221 6.035627 4.800216 3.639211 5.390972 5.000050 2.323434 2.756826 4.192235 2.403361 3.399500 1.401027 0.000000 6.414797 4.106701 2.734625 2.173639 3.440196 4.837542 1.086594 3.928458 3.430787 2.133046 4.627903 4.803361 5.828011 6.066014 0.000000 5.588470 1.085462 2.155368 3.409543 3.828933 2.166085 4.651390 5.272774 6.121867 5.831685 7.498055 8.255590 8.024214 7.340360 4.836636 0.000000 6.184167 2.154305 1.086815 2.164086 3.409385 3.400114 2.742433 4.633584 4.902677 4.097075 6.301096 6.797363 7.201371 6.952612 2.524318 2.506224 0.000000 3.557188 2.178913 3.396360 3.842310 3.269289 1.087553 5.273233 4.443251 5.708223 6.026819 6.870388 7.836847 6.961728 5.935301 5.917101 2.511654 4.315590 0.000000 6.278596 5.826568 4.630847 3.423686 3.919447 6.048585 2.132097 3.438444 2.172767 1.086957 2.719706 2.506595 4.093765 4.832141 2.470210 6.769415 4.812934 7.103424 0.000000 5.027006 8.024389 7.500802 6.127372 5.281399 7.322957 5.836232 3.836788 3.407680 4.648741 2.157821 2.511085 1.085318 2.151752 6.769649 9.106737 8.260327 7.979182 4.823930 0.000000 2.940092 6.985449 6.893166 5.735708 4.475087 5.943892 6.046084 3.286733 3.840745 5.275384 3.393959 4.310408 2.169318 1.084388 7.120336 8.003243 7.859319 6.325300 5.907616 2.491862 0.000000 1.941249 4.974847 4.836064 3.712680 2.418116 4.050144 4.211354 1.369775 2.442626 3.736927 2.815379 3.902010 2.412837 1.340837 5.297452 6.018526 5.812157 4.617738 4.608651 3.375278 2.057660 0.000000 2.379465 2.402768 2.798025 2.431792 1.352484 1.323852 3.721678 2.395337 3.687775 4.184675 4.822477 5.795935 4.969328 4.067459 4.598057 3.368802 3.884655 2.048025 5.271276 6.014408 4.647243 2.726710 0.000000 1.982225 5.492972 6.284594 5.952736 4.651067 4.092336 7.103272 4.784541 6.161135 7.185884 6.694277 7.778713 6.056518 4.674844 8.070608 6.095779 7.354359 3.642024 8.203914 6.761779 4.400170 3.889733 3.571734 0.000000 2.444093 5.731479 6.510785 6.218028 4.990995 4.418803 7.342048 5.137264 6.457946 7.439688 6.984435 8.041937 6.373010 5.051979 8.277142 6.289722 7.540658 3.982340 8.436990 7.059269 4.796183 4.309290 3.975535 1.307810 0.000000 2.130390 5.480663 6.025377 5.570398 4.380473 4.290469 6.548207 4.376659 5.578552 6.551253 6.065506 7.079876 5.526114 4.327286 7.486226 6.164546 7.025471 4.160310 7.495385 6.226640 4.215730 3.631637 3.643888 2.224302 1.338781 0.000000 3.698164 6.504248 7.404880 7.261222 6.114019 5.255913 8.429594 6.352284 7.664316 8.598367 8.198618 9.244634 7.575181 6.265354 9.318199 6.906662 8.390982 4.647931 9.597338 8.221865 5.947626 5.558042 5.034370 2.264505 1.255799 2.264694 0.000000 5.138220 7.372855 7.985566 7.786136 6.888083 6.457573 8.701933 7.016765 8.029802 8.808910 8.478682 9.367249 8.005195 6.999535 9.476476 7.784084 8.809208 6.172786 9.660304 8.578639 6.839116 6.457665 6.198491 4.719061 3.413854 3.011836 2.994025 0.000000 4.595296 3.727915 3.706163 3.645623 3.582244 3.676350 4.366902 4.252593 4.880541 4.912940 5.906515 6.608245 6.298913 5.780486 4.848749 4.287492 4.247846 4.211447 5.724245 7.236143 6.412335 4.798333 3.619777 5.615512 5.073396 4.126564 5.710709 4.979194 0.000000 3.646987 3.922562 4.171778 3.978740 3.464385 3.420874 4.868560 3.997911 4.884035 5.250028 5.797178 6.630514 5.925500 5.187301 5.542541 4.545867 4.928131 3.759716 6.147192 6.833194 5.659442 4.204692 3.188997 4.513773 3.885909 2.925256 4.537658 3.994323 1.214202 0.000000 2.872569 4.313487 4.741417 4.452554 3.607086 3.462253 5.429102 3.974063 5.047539 5.673788 5.830587 6.759159 5.709516 4.770302 6.227215 4.965200 5.626085 3.590807 6.616039 6.568623 5.059362 3.824425 3.064158 3.530762 2.817776 1.841067 3.521365 3.335454 2.305682 1.094447 0.000000 5.806179 3.938908 3.567334 3.681878 4.133097 4.362418 4.099545 4.876936 5.190400 4.821659 6.285678 6.810835 6.941805 6.654167 4.266568 4.371379 3.741249 5.040361 5.472778 7.882967 7.418965 5.706565 4.459823 6.939344 6.475347 5.540768 7.111099 6.271427 1.428994 2.642350 3.730362 0.000000 6.786474 4.023500 3.816524 4.389903 5.031509 4.736602 4.896175 6.000091 6.364088 5.846244 7.548353 8.060298 8.246415 7.908163 4.837157 4.101593 3.716975 5.291973 6.478398 9.218211 8.664198 6.865242 5.190375 7.692026 7.231660 6.465326 7.728601 6.939717 2.467636 3.582251 4.632896 1.408643 0.000000 6.301329 4.702811 3.938347 3.706046 4.329720 5.178366 3.603042 4.786918 4.703442 4.126996 5.682159 6.010758 6.521594 6.522960 3.646137 5.271128 3.969087 6.013971 4.550020 7.398045 7.390721 5.762745 5.029691 7.716349 7.326339 6.264177 8.085005 7.164254 2.460297 3.557015 4.578800 1.409197 2.427168 0.000000 7.997078 4.829906 4.372377 5.004925 5.915338 5.777892 5.220952 6.861342 7.002595 6.228282 8.183247 8.548602 9.044302 8.868784 4.869185 4.807079 3.924347 6.408952 6.684591 9.999915 9.704631 7.872103 6.254192 9.001542 8.595526 7.808761 9.117482 8.276969 3.741110 4.910161 5.977910 2.431286 1.393633 2.795145 0.000000 6.754020 3.901661 4.066850 4.823291 5.308270 4.535573 5.572155 6.389690 6.954796 6.565804 8.167682 8.777235 8.748943 8.249442 5.594678 3.775011 4.070831 4.883502 7.296345 9.740456 8.920929 7.127788 5.188329 7.387631 6.889056 6.280457 7.249481 6.572750 2.684553 3.560569 4.499902 2.157254 1.085949 3.408967 2.157998 0.000000 7.591114 5.406765 4.478648 4.419552 5.333354 6.143832 4.038282 5.834246 5.542903 4.659138 6.508811 6.659180 7.511292 7.664016 3.693539 5.833395 4.163023 7.014694 4.847137 8.358449 8.591128 6.935222 6.121876 9.022116 8.674868 7.643474 9.420209 8.465187 3.736007 4.891602 5.936018 2.431241 2.794642 1.393504 2.418208 3.880523 0.000000 5.859900 5.069219 4.264177 3.663764 4.062751 5.320015 3.397544 4.196251 3.971251 3.563138 4.788410 5.089850 5.601535 5.709718 3.656020 5.800423 4.469400 6.187313 3.939719 6.422882 6.582051 5.109293 4.896769 7.430623 7.062883 5.907153 7.907566 6.987221 2.671696 3.514545 4.399718 2.157100 3.408250 1.085475 3.880513 4.301246 2.158072 0.000000 8.355664 5.466157 4.678389 5.021292 6.050141 6.409647 4.843038 6.793834 6.648470 5.709228 7.728169 7.926475 8.722829 8.765754 4.341482 5.633106 4.143630 7.191909 5.956694 9.619321 9.677030 7.907401 6.666124 9.603730 9.243911 8.328993 9.885630 8.963621 4.239409 5.450860 6.533532 2.811149 2.421402 2.421559 1.398099 3.407967 1.397998 3.407929 0.000000 8.807301 5.290341 4.971250 5.800303 6.745337 6.334353 6.083494 7.788918 7.981202 7.173095 9.200522 9.573352 10.063065 9.843138 5.653336 5.047452 4.411188 6.867682 7.629740 11.036209 10.665430 8.794554 6.976748 9.672809 9.269802 8.580502 9.706888 8.910576 4.614662 5.724629 6.758775 3.413593 2.149862 3.882014 1.086873 2.482138 3.404375 4.967360 2.158213 0.000000 8.142240 6.204384 5.136529 4.880501 5.817308 6.919808 4.184885 6.119681 5.576530 4.586911 6.391697 6.363729 7.488762 7.837398 3.746856 6.701585 4.784542 7.850622 4.526904 8.255316 8.802236 7.255562 6.764154 9.706384 9.399989 8.310919 10.208041 9.219617 4.606979 5.695909 6.692326 3.413324 3.881505 2.149128 3.404575 4.967369 1.086869 2.481743 2.158417 4.304494 0.000000 9.380883 6.297053 5.445250 5.826040 6.955173 7.336934 5.499903 7.683066 7.422989 6.358729 8.471485 8.568095 9.544654 9.677421 4.829181 6.389992 4.755797 8.131367 6.468826 10.416717 10.620529 8.850723 7.625591 10.653475 10.320092 9.410387 10.963054 10.022274 5.326042 6.537130 7.618663 3.897878 3.405584 3.405835 2.158822 4.305785 2.159041 4.306031 1.086730 2.487707 2.488543 0.000000 0.1497297 0.0884855 0.0676043 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 469 469 469 469 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1361.51187845469 -1361.51187845 1 1.271874050785e+03 -8.690022962547e+03 3.309393250079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 702142 IEndB= 702142 NGot= 402653184 MDV= 402192833 LenX= 402192833 LenY= 401967683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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-07 RMS, and 1.0D-06 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652315 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.52D-12 1.00D-08 XBig12= 7.83D+02 1.66D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.52D-12 1.00D-08 XBig12= 2.17D+02 1.58D+00. 126 vectors produced by pass 2 Test12= 3.52D-12 1.00D-08 XBig12= 8.04D+00 3.01D-01. 126 vectors produced by pass 3 Test12= 3.52D-12 1.00D-08 XBig12= 6.65D-02 2.34D-02. 126 vectors produced by pass 4 Test12= 3.52D-12 1.00D-08 XBig12= 2.12D-04 1.10D-03. 75 vectors produced by pass 5 Test12= 3.52D-12 1.00D-08 XBig12= 3.93D-07 5.02D-05. 5 vectors produced by pass 6 Test12= 3.52D-12 1.00D-08 XBig12= 6.14D-10 1.86D-06. 3 vectors produced by pass 7 Test12= 3.52D-12 1.00D-08 XBig12= 8.28D-13 9.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 713 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.581 32.283 353.982 77.917 -101.347 250.516 643.211 21.060 528.962 130.575 -158.562 336.892 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT15763.800S Mon Nov 24 20:11:13 2025 -10.24006 -10.22823 -10.22333 -10.22225 -10.21610 -10.20718 -10.20637 -10.20159 -10.20091 -10.19952 -10.19453 -10.19450 -10.19393 -10.18953 -10.18739 -10.18683 -10.18668 -10.18627 -10.18605 -10.16922 -10.15710 -4.43871 -2.73708 -2.73343 -2.72939 -1.03183 -0.98921 -0.96239 -0.93622 -0.87796 -0.86099 -0.85795 -0.85010 -0.80882 -0.80147 -0.77390 -0.74915 -0.74633 -0.74559 -0.71114 -0.65844 -0.64662 -0.63457 -0.61643 -0.60507 -0.60363 -0.55601 -0.53866 -0.53671 -0.51429 -0.50995 -0.50804 -0.50288 -0.49343 -0.48710 -0.48407 -0.46886 -0.46638 -0.45146 -0.43919 -0.43395 -0.43037 -0.42614 -0.42301 -0.42090 -0.41928 -0.40871 -0.40098 -0.39161 -0.37474 -0.37387 -0.37129 -0.36326 -0.35730 -0.35590 -0.35399 -0.34721 -0.34154 -0.32266 -0.30251 -0.29833 -0.29682 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32 33 34 35 36 37 38 39 40 41 42 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs C C H C C C C H C H C H H H 0.089357 -0.154756 -0.161449 0.157523 0.193731 0.021865 -0.192582 0.241032 0.152798 -0.206766 -0.180722 0.159863 -0.154179 0.038413 0.153203 0.156802 0.161919 0.185068 0.150553 0.161675 0.194191 -0.484776 -0.396509 -0.544828 0.706204 -0.636422 -0.633148 0.877436 0.117956 -0.494705 0.308656 0.002986 -0.150496 -0.145175 -0.147542 0.151454 -0.149916 0.156508 -0.137262 0.144790 0.143688 0.143562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 22 23 24 25 26 27 28 29 30 32 33 34 35 37 39 Cu C C C C C C C C C C C C N N O C O O Cs C C C C C C C C 0.089357 0.002046 0.000469 0.157523 0.193731 0.206933 -0.039379 0.241032 0.152798 -0.056213 -0.020858 0.007496 0.232604 -0.484776 -0.396509 -0.544828 0.706204 -0.636422 -0.633148 0.877436 0.117956 -0.186049 0.002986 0.000958 0.011333 -0.002752 -0.006228 0.006300 0.00000 -4.15120737e+00 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