Gaussian 16 GINC-BORG013 MSIDRO Title ES64L-G16RevB.01 30-Jul-2025 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 132 132 C1[X(C20H21IrNO2P)] C1[X(C20H21IrNO2P)] RB3LYP Gen FOpt #p opt freq=NoRaman B3LYP gen pseudo=read SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3 509.4102609999999 0 1 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45/E:(1,2,3);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1;1.1,2.1;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HOHHHHCCCHHHHHHH/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;s27;s32;/rC:2.6458,3.7616,.472;1.6918,3.2748,.3124;.5744,5.0976,.3084;.5434,4.0153,.2221;-.7069,3.3747,.0003;1.6412,1.8586,.1821;-.7166,1.9543,-.0927;-1.924,4.0802,-.155;-3.0982,3.4024,-.4142;-1.9115,5.164,-.0829;-4.0257,3.9482,-.5546;-3.103,1.9932,-.498;-4.0355,1.4864,-.7191;-1.9402,1.2587,-.3144;-3.0035,-1.3007,.8803;.4568,1.2452,-.0008;-1.8214,-.574,-.3778;2.7965,.9654,.2131;4.9186,-.8413,.2285;4.1156,1.4264,.3897;2.5172,-.4235,.0403;3.6127,-1.3038,.0554;5.1743,.5262,.397;4.3181,2.4851,.5208;3.445,-2.3702,-.0727;6.1914,.8823,.532;.4896,-.8469,-.192;.3895,-.9291,1.4704;.62,-2.6912,-.3477;.7183,-3.8438,-.4463;-2.8012,-3.2993,-.0148;-2.5569,-1.0274,-1.7885;-3.3609,-3.2862,1.6645;5.7445,-1.5489,.2316;-4.6826,-1.5129,-.5214;-5.1089,-1.6486,1.1924;-4.4773,-1.1123,.4745;-2.6766,-2.8067,.9554;-2.7409,-.6393,2.2447;-4.7795,-.0621,.4999;-2.9864,.4275,2.2323;-3.3715,-1.1211,3.0007;-1.6975,-.751,2.5544;-1.6549,-2.9777,1.3059;.6457,-.6251,-1.8514;-2.1416,-.8619,-2.608;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.6,23.1,25.4 /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/g16 /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l1.exe "/tmp/jobs/msidro/68113/Gau-1920301.inp" -scrdir="/tmp/jobs/msidro/68113/" nprocshared=32 mem=128GB #p opt freq=NoRaman B3LYP gen pseudo=read SCF=XQC SCRFDef=AsymmetricIE 1/18=20,19=15,26=3,38=1,158=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=1,72=9,74=-5,124=31,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=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=9,74=-5,82=7,124=31,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7//1,2,3,16 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 Title 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 1 12 1 12 12 12 12 12 12 1 1 12 1 12 12 14 31 12 12 12 12 12 12 1 1 1 193 1 12 16 1 16 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 0 0 0 0 0 0 1 1 0 1 0 0 2 1 0 0 0 0 0 0 1 1 1 3 1 0 0 1 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/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 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 12 12 14 15 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 27 27 27 29 31 32 33 35 36 37 38 39 39 39 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 45 30 38 46 38 37 37 40 44 41 42 43 1.0828 1.3693 1.4232 1.0862 1.4222 1.4235 1.4153 1.3463 1.4606 1.4248 1.3741 1.3803 1.0863 1.0854 1.4117 1.0841 1.3876 1.8376 1.8731 1.5402 1.5429 1.5388 2.1011 2.3345 1.6543 1.4084 1.4273 1.3962 1.4014 1.0875 1.3897 1.0858 1.4055 2.0843 1.0871 1.086 1.6674 1.8554 1.6814 1.1609 1.0952 0.9335 1.0959 1.093 1.0963 1.0931 1.0936 1.0947 1.0961 1.0942 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 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 1 1 4 2 2 3 4 4 7 2 2 16 5 5 14 5 5 9 8 8 11 9 9 13 7 7 12 17 17 17 37 37 38 6 6 7 14 14 14 15 15 27 6 6 20 22 22 23 18 18 23 18 18 22 19 19 21 19 19 20 16 16 16 16 17 17 17 17 21 21 21 28 29 17 15 15 15 35 35 36 15 15 15 31 31 33 15 15 15 41 41 42 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 27 32 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 4 6 6 3 5 5 7 8 8 16 18 18 14 16 16 9 10 10 11 12 12 13 14 14 12 17 17 37 38 39 38 39 39 7 27 27 15 27 32 27 32 32 20 21 21 23 34 34 23 24 24 22 27 27 21 25 25 20 26 26 17 21 28 45 21 28 29 45 28 29 45 29 45 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.3649 119.4793 120.1522 120.6389 120.2627 119.0956 117.7525 123.2713 118.9655 119.8058 125.344 114.8462 120.2116 120.3096 119.4614 120.4917 118.6949 120.8054 120.2914 120.2781 119.4305 118.7964 121.1757 120.0256 118.8064 115.8963 125.2746 112.3035 106.1192 108.729 109.5689 110.1407 109.8909 121.6869 116.8877 121.4053 108.8422 100.2437 105.9036 121.7346 100.712 118.4196 122.9103 115.9552 121.1322 120.5843 119.68 119.7356 120.1415 120.5927 119.2658 117.1066 113.6779 129.2147 121.5319 118.9383 119.5295 119.5032 120.3851 120.1117 82.8387 78.6259 87.5576 87.6996 161.4634 91.4685 100.3168 89.882 87.5549 98.2181 89.5912 92.2316 92.3962 120.148 112.0236 108.5993 112.079 108.0089 108.7481 107.1882 111.8301 109.0433 111.4796 107.7799 108.6525 107.9115 111.7474 108.9315 111.7066 107.8937 108.4522 107.9682 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 A93 A94 A95 A96 A97 A98 16 28 27 16 28 27 27 27 29 27 27 29 29 45 30 29 45 30 17 16 19 17 16 19 -1 -1 -1 -2 -2 -2 183.1556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2572 179.1816 180.1105 178.0413 180.1464 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 1 1 6 6 1 1 4 4 2 2 3 3 4 4 8 8 4 4 7 7 2 2 18 18 2 2 16 16 5 5 16 16 5 5 14 14 5 5 10 10 8 8 11 11 9 9 13 13 7 7 7 12 12 12 37 37 37 38 38 38 39 39 39 17 17 17 38 38 38 39 39 39 17 17 17 37 37 37 39 39 39 17 17 17 37 37 37 38 38 38 6 6 6 6 7 7 7 7 14 14 14 14 14 15 15 15 15 15 32 32 32 32 32 14 15 27 6 6 21 21 6 6 20 20 23 23 34 34 22 22 34 34 18 18 24 24 18 18 27 27 18 18 18 18 18 22 22 22 22 22 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 32 32 32 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 27 27 3 5 3 5 16 18 16 18 7 8 7 8 14 16 14 16 9 10 9 10 7 27 7 27 20 21 20 21 12 17 12 17 6 27 6 27 11 12 11 12 13 14 13 14 7 17 7 17 15 27 32 15 27 32 14 27 32 14 27 32 14 27 32 35 36 40 35 36 40 35 36 40 31 33 44 31 33 44 31 33 44 41 42 43 41 42 43 41 42 43 17 21 28 45 17 21 28 45 16 21 28 29 45 16 21 28 29 45 16 21 28 29 45 46 46 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 45 16 17 28 29 45 0.0461 179.4305 -179.2634 0.1209 179.2218 -1.545 -1.4625 177.7707 1.3251 -177.4705 -179.2811 1.9234 -179.9881 -1.5141 -1.1391 177.3349 177.7428 -1.2338 -1.0389 179.9844 1.292 179.6825 -178.0187 0.3718 0.4882 -178.9727 179.755 0.2941 2.93 -178.7105 -175.5569 2.8026 0.2094 -178.1087 178.6948 0.3767 -178.6367 1.4042 0.3182 -179.6409 -178.9866 0.4582 1.054 -179.5012 -2.6035 179.2042 176.8345 -1.3578 124.794 -3.994 -127.6616 -56.9668 174.2452 50.5776 70.1515 -174.255 -40.9011 -170.1532 -54.5597 78.7942 -51.9929 63.6006 -163.0455 54.863 174.0725 -67.6999 -62.8018 56.4077 174.6353 176.2023 -64.5882 53.6393 -59.5481 -178.6434 62.3139 61.9178 -57.1775 -176.2202 -176.9353 63.9694 -55.0733 65.6163 -175.2707 -56.0904 -57.8317 61.2813 -179.5384 -178.6346 -59.5216 59.6587 179.1571 -0.6271 87.3685 -90.6728 -2.4475 177.7682 -94.2361 87.7226 3.0139 3.6793 90.3668 -177.0966 -84.6824 -116.8308 -116.1654 -29.478 63.0587 155.4728 117.496 118.1614 -155.1512 -62.6145 29.7997 72.1116 -174.5805 -39.2614 -179.3727 0.5875 0.061 -179.9787 179.511 -0.8074 0.0397 179.7213 0.1751 -179.9798 -179.7736 0.0714 -0.0687 179.9676 179.88 -0.0837 -0.0472 179.9166 179.9921 -0.0441 -0.1568 179.999 -179.7804 0.3754 0.7493 0.0759 -87.2496 -179.1528 88.4851 -179.6165 179.71 92.3846 0.4813 -91.8808 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|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 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 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00238 0.00252 0.00264 0.00287 0.00406 0.00661 0.00899 0.01105 0.01379 0.01478 0.01612 0.01645 0.01832 0.01856 0.01946 0.02038 0.02049 0.02063 0.02065 0.02088 0.02092 0.02107 0.02126 0.02127 0.02145 0.02161 0.02219 0.02230 0.02500 0.03633 0.03848 0.04211 0.04549 0.04958 0.05217 0.05237 0.05300 0.05318 0.05435 0.05641 0.05655 0.05706 0.06445 0.07377 0.09278 0.10390 0.12546 0.12809 0.13074 0.14558 0.15038 0.15650 0.15859 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16015 0.16018 0.16047 0.16102 0.16247 0.16316 0.16500 0.17406 0.17772 0.19048 0.21544 0.21999 0.22160 0.22427 0.22598 0.22672 0.23562 0.23987 0.24502 0.24716 0.24748 0.25012 0.25371 0.28354 0.28555 0.29129 0.30359 0.33302 0.34101 0.34143 0.34149 0.34240 0.34311 0.34365 0.34420 0.34503 0.34625 0.34934 0.35103 0.35152 0.35247 0.35257 0.35279 0.35302 0.35355 0.35638 0.35655 0.35667 0.37324 0.38865 0.40061 0.41157 0.41266 0.42194 0.43168 0.43317 0.44654 0.44866 0.45709 0.46607 0.46788 0.48109 0.50171 0.51684 0.62964 1.27134 -3.84109490e-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 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 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 2.04626 2.58766 2.68938 2.05260 2.68759 2.69007 2.67461 2.54414 2.76018 2.69235 2.59665 2.60837 2.05276 2.05103 2.66782 2.04874 2.62212 3.47267 3.53956 2.91051 2.91567 2.90786 3.97054 4.41163 3.12605 2.66154 2.69713 2.63835 2.64831 2.05509 2.62620 2.05188 2.65595 3.93864 2.05431 2.05224 3.15092 3.50616 3.17737 2.19385 2.06961 1.83718 2.07104 2.06545 2.07170 2.06559 2.06661 2.06868 2.07123 2.06771 2.10076 2.08530 2.09706 2.10554 2.09898 2.07861 2.05515 2.15152 2.07633 2.09099 2.18769 2.00443 2.09809 2.09981 2.08498 2.10298 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0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00002 -0.00006 -0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00006 0.00002 -0.00004 0.00004 0.00001 0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00006 -0.00006 0.00011 0.00005 0.00021 0.00011 0.00005 0.00021 -0.00011 0.00002 -0.00007 -0.00012 0.00001 -0.00008 -0.00019 -0.00006 -0.00015 -0.00014 -0.00013 -0.00016 -0.00014 -0.00013 -0.00017 -0.00006 -0.00005 -0.00009 -0.00009 -0.00010 -0.00010 0.00000 -0.00001 -0.00001 -0.00004 -0.00006 -0.00006 0.00005 0.00006 0.00005 -0.00008 -0.00007 -0.00008 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00004 0.00006 0.00006 0.00006 0.00010 0.00011 -0.00005 -0.00006 -0.00004 -0.00007 -0.00005 -0.00020 -0.00021 -0.00019 -0.00022 -0.00020 -0.00020 -0.00021 -0.00018 -0.00021 -0.00019 -0.00018 -0.00007 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 2.04626 2.58766 2.68938 2.05260 2.68759 2.69008 2.67460 2.54414 2.76017 2.69237 2.59664 2.60837 2.05276 2.05103 2.66781 2.04873 2.62214 3.47264 3.53960 2.91051 2.91566 2.90787 3.97052 4.41160 3.12616 2.66154 2.69713 2.63835 2.64831 2.05509 2.62620 2.05188 2.65595 3.93866 2.05431 2.05224 3.15093 3.50617 3.17737 2.19385 2.06961 1.83715 2.07104 2.06544 2.07170 2.06558 2.06661 2.06867 2.07123 2.06772 2.10076 2.08531 2.09706 2.10555 2.09898 2.07861 2.05516 2.15150 2.07634 2.09100 2.18768 2.00444 2.09808 2.09981 2.08499 2.10298 2.07161 2.10845 2.09948 2.09924 2.08446 2.07341 2.11490 2.09483 2.07358 2.02279 2.18643 1.96006 1.85216 1.89768 1.91232 1.92232 1.91795 2.12384 2.04008 2.11891 1.89961 1.74956 1.84846 2.12458 1.75776 2.06690 2.14519 2.02379 2.11416 2.10459 2.08882 2.08978 2.09686 2.10474 2.08158 2.04390 1.98406 2.25521 2.12113 2.07587 2.08618 2.08573 2.10111 2.09635 1.44581 1.37228 1.52807 1.53075 2.81807 1.59647 1.75082 1.56867 1.52803 1.71427 1.56377 1.60990 1.61247 1.88993 1.95517 1.89543 1.95617 1.88512 1.89798 1.87079 1.95181 1.90316 1.94567 1.88110 1.89635 1.88344 1.95036 1.90121 1.94965 1.88313 1.89284 1.88438 3.19663 3.05882 3.12730 3.14347 3.10743 3.14418 0.00078 3.13164 -3.12877 0.00209 3.12798 -0.02697 -0.02555 3.10268 0.02316 -3.09736 -3.12900 0.03366 -3.14138 -0.02642 -0.01992 3.09504 3.10212 -0.02160 -0.01816 3.14131 0.02261 3.13611 -3.10697 0.00653 0.00847 -3.12370 3.13729 0.00512 0.05123 -3.11893 -3.06395 0.04907 0.00360 -3.10863 3.11875 0.00652 -3.11778 0.02454 0.00556 -3.13531 -3.12388 0.00803 0.01842 -3.13285 -0.04553 3.12754 3.08626 -0.02385 2.17775 -0.06988 -2.22841 -0.99451 3.04105 0.88252 1.22467 -3.04116 -0.71365 -2.96945 -0.95210 1.37542 -0.90715 1.11020 -2.84547 0.95777 3.03838 -1.18132 -1.09589 0.98472 3.04821 3.07554 -1.12704 0.93645 -1.03913 -3.11772 1.08776 1.08085 -0.99774 -3.07545 -3.08793 1.11666 -0.96104 1.14552 -3.05872 -0.97866 -1.00905 1.06989 -3.13323 -3.11743 -1.03849 1.04157 3.12684 -0.01098 1.52476 -1.58266 -0.04277 3.10260 -1.64484 1.53092 0.05271 0.06436 1.57719 -3.09076 -1.47800 -2.03884 -2.02719 -0.51436 1.10087 2.71364 2.05093 2.06259 -2.70777 -1.09254 0.52023 1.64740 -2.65821 -0.29650 -3.13063 0.01027 0.00107 -3.14122 3.13306 -0.01410 0.00070 3.13673 0.00307 -3.14123 -3.13763 0.00126 -0.00119 3.14103 3.13950 -0.00145 -0.00083 3.14013 3.14144 -0.00078 -0.00275 3.14155 -3.13776 0.00654 0.01310 0.00130 -1.52269 -3.12684 1.54446 -3.13489 3.13650 1.61251 0.00836 -1.60353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.000752 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.881760e-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 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 12 12 14 15 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 27 27 27 29 31 32 33 35 36 37 38 39 39 39 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 45 30 38 46 38 37 37 40 44 41 42 43 1.0828 1.3693 1.4232 1.0862 1.4222 1.4235 1.4153 1.3463 1.4606 1.4247 1.3741 1.3803 1.0863 1.0854 1.4117 1.0841 1.3876 1.8377 1.8731 1.5402 1.5429 1.5388 2.1011 2.3345 1.6542 1.4084 1.4273 1.3962 1.4014 1.0875 1.3897 1.0858 1.4055 2.0842 1.0871 1.086 1.6674 1.8554 1.6814 1.1609 1.0952 0.9722 1.0959 1.093 1.0963 1.0931 1.0936 1.0947 1.096 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 2 2 3 4 4 7 2 2 16 5 5 14 5 5 9 8 8 11 9 9 13 7 7 12 17 17 17 37 37 38 6 6 7 14 14 14 15 15 27 6 6 20 22 22 23 18 18 23 18 18 22 19 19 21 19 19 20 16 16 16 16 17 17 17 17 21 21 21 28 29 17 15 15 15 35 35 36 15 15 15 31 31 33 15 15 15 41 41 42 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 27 32 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 4 6 6 3 5 5 7 8 8 16 18 18 14 16 16 9 10 10 11 12 12 13 14 14 12 17 17 37 38 39 38 39 39 7 27 27 15 27 32 27 32 32 20 21 21 23 34 34 23 24 24 22 27 27 21 25 25 20 26 26 17 21 28 45 21 28 29 45 28 29 45 29 45 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.3649 119.479 120.1525 120.6388 120.263 119.0954 117.7515 123.2728 118.965 119.8052 125.3454 114.8454 120.2116 120.3105 119.4605 120.492 118.6945 120.8055 120.2916 120.2777 119.4307 118.7991 121.1746 120.024 118.808 115.8995 125.2699 112.2971 106.1221 108.7292 109.5703 110.1404 109.8933 121.687 116.8884 121.4045 108.834 100.2401 105.9145 121.7298 100.707 118.4315 122.9107 115.9546 121.1324 120.5844 119.6804 119.7352 120.1413 120.5926 119.2661 117.1067 113.6792 129.2131 121.5317 118.9388 119.5294 119.5033 120.3848 120.1119 82.8399 78.6253 87.5513 87.7054 161.464 91.4733 100.3139 89.8752 87.5473 98.2205 89.6007 92.2415 92.3871 108.2811 112.0231 108.6012 112.0802 108.0082 108.7449 107.1895 111.8307 109.0426 111.4793 107.7787 108.6527 107.9127 111.7478 108.9298 111.7066 107.8949 108.452 107.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 A94 A95 A96 A97 16 28 27 16 28 27 27 29 27 27 29 45 30 29 45 17 16 19 17 16 -1 -1 -1 -2 -2 183.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2567 179.1872 180.1066 178.0434 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 1 1 6 6 1 1 4 4 2 2 3 3 4 4 8 8 4 4 7 7 2 2 18 18 2 2 16 16 5 5 16 16 5 5 14 14 5 5 10 10 8 8 11 11 9 9 13 13 7 7 7 12 12 12 37 37 37 38 38 38 39 39 39 17 17 17 38 38 38 39 39 39 17 17 17 37 37 37 39 39 39 17 17 17 37 37 37 38 38 38 6 6 6 6 7 7 7 7 14 14 14 14 14 15 15 15 15 15 32 32 32 32 32 14 15 27 6 6 21 21 6 6 20 20 23 23 34 34 22 22 34 34 18 18 24 24 18 18 27 27 18 18 18 18 18 22 22 22 22 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 32 32 32 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 27 3 5 3 5 16 18 16 18 7 8 7 8 14 16 14 16 9 10 9 10 7 27 7 27 20 21 20 21 12 17 12 17 6 27 6 27 11 12 11 12 13 14 13 14 7 17 7 17 15 27 32 15 27 32 14 27 32 14 27 32 14 27 32 35 36 40 35 36 40 35 36 40 31 33 44 31 33 44 31 33 44 41 42 43 41 42 43 41 42 43 17 21 28 45 17 21 28 45 16 21 28 29 45 16 21 28 29 45 16 21 28 29 45 46 46 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 45 16 17 28 29 0.0444 179.4298 -179.2656 0.1199 179.2192 -1.5481 -1.4648 177.7679 1.3274 -177.4642 -179.2777 1.9307 -179.9872 -1.5144 -1.1419 177.3309 177.7383 -1.2393 -1.0395 179.983 1.2965 179.6833 -178.0139 0.373 0.4888 -178.9716 179.7552 0.2948 2.9355 -178.7017 -175.5503 2.8125 0.2062 -178.1081 178.6905 0.3762 -178.6379 1.4055 0.3179 -179.6387 -178.9883 0.4595 1.0547 -179.4974 -2.6082 179.1957 176.8329 -1.3632 124.7695 -4.0066 -127.6902 -56.9876 174.2363 50.5527 70.1748 -174.2469 -40.8849 -170.13 -54.5517 78.8103 -51.9653 63.6131 -163.025 54.8839 174.0934 -67.6753 -62.7815 56.428 174.6593 176.219 -64.5715 53.6597 -59.5326 -178.6264 62.33 61.9281 -57.1657 -176.2093 -176.9229 63.9832 -55.0603 65.6306 -175.2557 -56.0763 -57.8094 61.3044 -179.5163 -178.6153 -59.5016 59.6777 179.1543 -0.629 87.3602 -90.6832 -2.454 177.7628 -94.2481 87.7085 3.0228 3.6912 90.3687 -177.0838 -84.6803 -116.8056 -116.1372 -29.4597 63.0878 155.4914 117.521 118.1894 -155.1331 -62.5856 29.8179 94.3993 -152.3002 -16.9829 -179.3708 0.5896 0.0624 -179.9772 179.5102 -0.8096 0.0394 179.7196 0.1762 -179.9781 -179.7724 0.0733 -0.0687 179.9675 179.8799 -0.0839 -0.0483 179.9155 179.9908 -0.0454 -0.1577 179.9975 -179.7797 0.3755 0.7514 0.075 -87.2426 -179.1546 88.4912 -179.6159 179.7076 92.3901 0.478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 7 8 9 12 14 15 18 19 20 21 22 23 29 37 38 39 1 3 10 11 13 24 25 26 28 31 33 34 35 36 40 41 42 43 44 45 46 16 30 32 17 6-31g(d,p) 27 sdd F 1 1.0 9.3800000000e-01 1.0000000000e+00 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 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 1 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 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 15 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 77 17 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 13.6522030 6.8261010 732.26920000 26.48472100 0.00000000 0.00000000 P - H 2 2 10.2798680 5.1399340 299.48947400 26.46623400 0.00000000 0.00000000 D - H 2 2 7.3498590 3.6749290 124.45759500 14.03599500 0.00000000 0.00000000 F - H 2 3.0340720 21.53103100 0.00000000 G - H 2 4.8088570 -21.60759700 0.00000000 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 8 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 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 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 46 46 46 1.00e+00 60 F Grimme-D3 -0.0622319863 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.4102609999999 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3.490654 2.780754 2.524290 2.522718 0.000000 8.351681 7.283054 7.437630 6.710527 5.352019 6.709069 4.573940 5.073263 3.957680 5.989416 4.214356 2.833589 2.106278 3.235387 2.198321 5.419897 3.127373 7.650516 9.732936 9.019209 7.319812 8.494972 9.971488 9.447232 8.561142 11.011256 5.371767 5.330354 6.064852 6.739271 3.828577 3.332077 3.709944 10.631645 1.776868 1.762086 1.093064 3.487423 2.744751 0.000000 6.777089 5.802796 6.178930 5.418886 4.342459 5.259588 3.589527 4.490126 3.982417 5.379453 4.608070 3.148952 3.306068 2.875576 2.194189 4.184389 3.028729 6.148898 8.253495 7.404796 5.985117 7.161718 8.365276 7.779198 7.383123 9.345150 4.425740 3.717878 5.421817 6.257167 4.355736 4.297178 3.775489 9.173042 3.771573 3.145409 2.771707 3.490866 1.094697 2.540799 0.000000 8.150154 7.223119 7.840393 7.029535 6.025232 6.476107 5.105684 6.252664 5.673773 7.150388 6.225720 4.691386 4.590975 4.324225 2.159493 5.408999 3.757122 7.082401 8.745531 8.327798 6.627449 7.581857 9.083727 8.847006 7.580936 10.076964 5.017556 4.064858 5.441841 6.002297 3.763267 4.858705 2.544197 9.536659 3.778639 2.562579 2.757733 2.739755 1.096045 3.059535 1.771166 0.000000 6.598821 5.718790 6.662504 5.758490 4.950877 4.855250 3.908714 5.542222 5.292757 6.478268 6.095592 4.337773 4.602588 3.510268 2.193289 3.891896 2.940027 5.349385 7.013467 6.573295 4.918208 5.894811 7.314340 7.126017 5.997693 8.305577 3.512156 2.358590 4.190991 4.941251 3.783315 4.435606 3.160557 7.836762 4.353432 3.781371 3.490537 2.782528 1.094187 3.767540 1.775905 1.771578 0.000000 8.037291 7.160481 8.435827 7.409421 6.553601 5.959085 5.211212 7.212036 6.763432 8.262730 7.552948 5.482666 5.449449 4.544523 2.193673 4.898560 2.939624 6.045888 6.995216 7.316226 5.052722 5.666773 7.728882 8.131767 5.317834 8.778102 3.373916 2.898311 2.827707 3.075394 1.778069 3.767691 1.770403 7.612101 3.827652 3.702751 3.483773 1.093602 2.743803 4.348895 3.771751 3.043564 2.553297 0.000000 5.352014 4.581212 6.117254 5.083716 4.610530 3.360976 3.406150 5.623122 5.683353 6.571114 6.664516 4.768298 5.258284 3.549102 4.608150 2.637972 2.874025 3.379292 4.757334 4.612391 2.668762 3.591739 5.185742 5.365664 3.747733 6.221747 1.681392 3.345432 2.555265 3.512536 4.733407 3.228596 5.958034 5.584934 5.563051 6.589956 5.647172 4.865846 5.314729 5.938990 5.565654 6.318594 4.991548 4.560675 0.000000 7.271200 6.303385 7.232207 6.277764 5.255624 5.314605 4.051918 5.687101 5.111090 6.716492 5.824083 3.880510 3.808179 3.208159 3.545561 4.136789 2.165777 5.775807 7.316212 7.108560 5.107486 6.045452 7.785723 7.762922 5.970648 8.836089 3.297101 4.552482 3.638610 4.277521 3.420682 0.972196 4.906999 8.097104 3.444632 4.919722 3.933944 3.910069 4.821955 4.288073 5.075932 5.676898 5.045559 4.222800 2.641176 0.000000 C20H21IrNO2P 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 0 509.4102609999999 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45/E:(1,2,3);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1;1.1,2.1;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HOHHHHCCCHHHHHHH/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;s27;s32;/rC:2.6453,3.7618,.4722;1.6914,3.275,.3125;.5738,5.0976,.3086;.543,4.0153,.2222;-.7072,3.3746,.0003;1.641,1.8587,.1822;-.7168,1.9541,-.0928;-1.9244,4.0799,-.1553;-3.0985,3.402,-.4147;-1.9121,5.1637,-.0831;-4.0261,3.9477,-.5552;-3.1031,1.9928,-.4985;-4.0355,1.4858,-.7198;-1.9402,1.2585,-.3147;-3.0033,-1.3006,.8807;.4567,1.2452,-.0008;-1.8214,-.5743,-.3778;2.7964,.9657,.2132;4.9187,-.8409,.2285;4.1155,1.4267,.3899;2.5172,-.4233,.0402;3.6128,-1.3035,.0553;5.1743,.5266,.3971;4.3178,2.4854,.5211;3.4452,-2.3699,-.0728;6.1913,.8828,.5321;.4897,-.8469,-.1921;.3898,-.929,1.4703;.6202,-2.6911,-.348;.7185,-3.8437,-.4466;-2.8003,-3.2996,-.0134;-2.5571,-1.0282,-1.7882;-3.3605,-3.2858,1.6657;5.7446,-1.5484,.2316;-4.6823,-1.5141,-.5209;-5.1087,-1.6484,1.1931;-4.4771,-1.1127,.4748;-2.6761,-2.8065,.9565;-2.7408,-.6384,2.2447;-4.7793,-.0625,.4992;-2.9868,.4282,2.2318;-3.371,-1.1202,3.001;-1.6972,-.7495,2.5543;-1.6544,-2.9771,1.3073;.6456,-.6252,-1.8515;-1.8743,-1.1123,-2.475;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.6,23.1,25.4 0.2517551 0.1798678 0.1146418 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 515 515 515 515 MxSgAt= 46 MxSgA2= 46. 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 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 515 515 515 515 MxSgAt= 46 MxSgA2= 46. 1 -2.24717253e+00 3.44837730e+00 2.11530037e-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 43 44 45 46 1 6 1 6 6 6 6 6 6 1 1 6 1 6 6 7 15 6 6 6 6 6 6 1 1 1 77 1 6 8 1 8 1 1 1 1 6 6 6 1 1 1 1 1 1 1 0.000001146 0.000007429 0.000004692 -0.000055614 0.000074745 0.000000123 -0.000000614 0.000001780 0.000000124 0.000089625 0.000036687 0.000003489 -0.000056621 -0.000024887 -0.000018404 0.000102348 -0.000066221 -0.000001581 0.000196925 0.000076071 0.000090087 0.000055384 -0.000003001 0.000006009 -0.000050176 -0.000042542 -0.000035788 -0.000001990 0.000004559 -0.000006745 -0.000002863 0.000004065 0.000002416 -0.000087662 0.000084026 -0.000073151 0.000020043 -0.000077759 -0.000038817 0.000029792 0.000162239 0.000252933 -0.001724600 -0.001736034 -0.002127975 -0.000149027 -0.000037937 -0.000051809 0.004904884 0.001218984 -0.011540436 0.000046317 0.000054474 0.000017293 -0.000064080 -0.000104054 0.000016366 0.000045850 0.000030629 0.000031536 -0.000066489 -0.000039289 -0.000200249 0.000216530 0.000070410 0.000055789 0.000006947 0.000089406 0.000013851 0.000022378 0.000012703 0.000015204 -0.000009126 -0.000010236 -0.000006812 0.000007313 0.000001043 0.000013842 0.000661568 0.000258512 0.000957881 -0.000117228 -0.000065190 0.000307188 -0.000396202 0.000626630 -0.000317526 0.000118855 -0.000352357 0.000067578 0.000017631 -0.000018396 0.000071919 -0.031467355 -0.010314947 0.040891993 0.000032576 0.000042854 0.000022554 0.000023180 -0.000003656 0.000013338 0.000175778 0.000164297 0.000142461 0.000070584 0.000070027 0.000110197 -0.000400653 -0.000275849 0.000098993 -0.000065456 -0.000327830 0.000092410 0.000847906 0.000675983 -0.000484334 0.000072063 0.000012856 -0.000047680 -0.000021120 -0.000026409 0.000027775 -0.000007279 -0.000177529 -0.000360793 -0.000020383 0.000017604 0.000036766 -0.000024326 0.000019655 -0.000035436 0.000042199 -0.000058592 0.000376866 0.026981044 0.009945049 -0.028394141 0.040891993 0.005758431 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Closed 1 1 1 -1425.96960383443 -1425.96960565250 -0.000001818075 -1425.96960566918 -0.000000016676 -1425.96960567149 -0.000000002312 -1425.96960567736 -0.000000005868 -1425.96960567781 -0.000000000448 -1425.96960567782 -0.000000000018 -1425.96960568 7 1.349071494379e+03 -8.558961365723e+03 3.157116237117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179310413 LenY= 17179041571 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 /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT19870.100S 2025-07-30T10:30:56.000 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 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H 0.143184 -0.134153 0.142645 -0.100012 0.109052 0.299794 0.271414 -0.140072 -0.097772 0.133857 0.129075 -0.120954 0.138417 -0.160571 -0.142759 -0.603987 1.009246 0.031705 -0.085714 -0.120916 -0.026609 -0.186792 -0.136957 0.113060 0.111177 0.106219 -0.680014 -0.049640 0.410543 -0.317734 0.132624 -0.612601 0.116508 0.107005 0.127251 0.111921 -0.311258 -0.340588 -0.342414 0.114884 0.121606 0.119299 0.154091 0.155340 -0.061010 0.362613 -0.00000 -77.13695 -19.21254 -19.16857 -14.38339 -10.29910 -10.24916 -10.24674 -10.21276 -10.21239 -10.20744 -10.20533 -10.20413 -10.20377 -10.20284 -10.19808 -10.18707 -10.18444 -10.18157 -10.17956 -10.17590 -10.17133 -10.16926 -10.16855 -10.16800 -6.60905 -4.77289 -4.76993 -4.76757 -3.71528 -2.06318 -2.04643 -2.04024 -1.11560 -1.03145 -0.97724 -0.86943 -0.84346 -0.82423 -0.81176 -0.78362 -0.75809 -0.73401 -0.72931 -0.68359 -0.68273 -0.66280 -0.65546 -0.65156 -0.60608 -0.58998 -0.58348 -0.57431 -0.54151 -0.53715 -0.52559 -0.52094 -0.49610 -0.48434 -0.48008 -0.46657 -0.46300 -0.45018 -0.44710 -0.44324 -0.44125 -0.43832 -0.43789 -0.43071 -0.42862 -0.42264 -0.41113 -0.40741 -0.39323 -0.38905 -0.38827 -0.38115 -0.37782 -0.37548 -0.36582 -0.36466 -0.35945 -0.35039 -0.34539 -0.33924 -0.33139 -0.33072 -0.32992 -0.32382 -0.30440 -0.28761 -0.28346 -0.27990 -0.27588 -0.25182 -0.24746 -0.24081 -0.23080 -0.21417 -0.07820 -0.04064 -0.01876 -0.00291 0.00703 0.00851 0.01062 0.01609 0.02165 0.03489 0.04686 0.05289 0.05559 0.06637 0.08114 0.08477 0.09818 0.10538 0.11134 0.11777 0.12180 0.13229 0.13507 0.14340 0.14728 0.15002 0.15482 0.16147 0.16422 0.17070 0.17813 0.17998 0.18544 0.18938 0.19528 0.19784 0.20259 0.21371 0.21915 0.22214 0.22251 0.22598 0.23020 0.23669 0.24281 0.24669 0.25723 0.26040 0.26760 0.27060 0.28068 0.28942 0.29672 0.30338 0.30549 0.32708 0.32892 0.34251 0.35966 0.37105 0.37405 0.38625 0.38828 0.41705 0.42863 0.45384 0.45612 0.47205 0.47693 0.49079 0.49423 0.50816 0.51026 0.51825 0.52567 0.53222 0.54281 0.54618 0.55773 0.56340 0.56588 0.57157 0.57670 0.58226 0.58542 0.59169 0.59394 0.59587 0.60914 0.61179 0.61859 0.62360 0.63025 0.63972 0.64476 0.64762 0.65208 0.65766 0.66192 0.66929 0.67461 0.68194 0.68453 0.69328 0.70448 0.70665 0.72184 0.72513 0.73040 0.74283 0.74920 0.75856 0.78071 0.78135 0.78769 0.79271 0.79932 0.80547 0.81091 0.82047 0.82723 0.83148 0.83607 0.85017 0.85443 0.85692 0.86002 0.86435 0.86943 0.87454 0.87743 0.88543 0.88705 0.89181 0.89449 0.89888 0.90468 0.90747 0.91288 0.93153 0.93351 0.93894 0.93971 0.94424 0.95446 0.95991 0.96587 0.98268 0.98584 0.99867 1.00520 1.00943 1.01797 1.02257 1.02492 1.03523 1.04822 1.05005 1.05968 1.07098 1.07902 1.09093 1.09627 1.11018 1.11414 1.13385 1.14608 1.15763 1.17208 1.18879 1.19142 1.20724 1.21883 1.22868 1.23104 1.24991 1.26717 1.27553 1.28404 1.29304 1.29572 1.30888 1.31835 1.32922 1.33494 1.34229 1.35457 1.36204 1.37210 1.37488 1.39919 1.40859 1.40969 1.41583 1.42705 1.43958 1.44288 1.46884 1.47366 1.47679 1.48798 1.49764 1.51124 1.51319 1.53360 1.53870 1.56011 1.56759 1.57417 1.58679 1.59820 1.60223 1.61780 1.66770 1.68944 1.69865 1.70065 1.71572 1.73067 1.75881 1.76115 1.77144 1.78130 1.78292 1.78822 1.80243 1.80532 1.81788 1.82103 1.82573 1.83935 1.84748 1.85772 1.86223 1.87395 1.87796 1.88004 1.88974 1.89718 1.90235 1.90756 1.91934 1.92160 1.92743 1.93990 1.94874 1.95942 1.96675 1.96854 1.97045 1.97873 1.98221 1.98654 1.99419 2.00526 2.00671 2.01540 2.01917 2.02279 2.03358 2.04618 2.05424 2.06706 2.07004 2.07503 2.08671 2.09264 2.10232 2.10763 2.11663 2.12084 2.12379 2.13492 2.13883 2.15940 2.17221 2.17604 2.21106 2.21745 2.23387 2.24207 2.25398 2.26478 2.28648 2.28833 2.30508 2.31124 2.31319 2.32184 2.32750 2.34717 2.35649 2.36607 2.38413 2.39041 2.39283 2.39571 2.40082 2.40354 2.41425 2.41795 2.42807 2.44303 2.44493 2.45634 2.45693 2.48382 2.49990 2.50838 2.51780 2.52880 2.54127 2.54845 2.55289 2.55993 2.56505 2.57404 2.57515 2.58250 2.58717 2.61316 2.62119 2.63175 2.63710 2.64692 2.65565 2.65770 2.66568 2.66671 2.67370 2.68585 2.69401 2.69542 2.70131 2.70873 2.72013 2.72774 2.73753 2.74071 2.75642 2.76342 2.76710 2.79968 2.83002 2.87375 2.87715 2.87964 2.88732 2.89672 2.93007 2.93552 2.95086 2.95908 2.96960 3.00854 3.02268 3.02609 3.05203 3.07364 3.11316 3.16829 3.18694 3.19574 3.20364 3.21763 3.24147 3.25736 3.26128 3.26429 3.27230 3.30537 3.32683 3.35194 3.37242 3.39987 3.43499 3.44413 3.44965 3.45382 3.49831 3.49881 3.52180 3.52486 3.72045 3.80503 3.86852 46.91124 47.08148 47.23671 138.36206 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 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H 0.143291 -0.134213 0.142824 -0.099749 0.109028 0.300381 0.272016 -0.139966 -0.097630 0.133809 0.129151 -0.120683 0.139149 -0.153995 -0.140628 -0.604823 0.980289 0.032336 -0.085732 -0.120861 -0.026267 -0.186835 -0.136636 0.113473 0.111652 0.106559 -0.683942 -0.047408 0.413481 -0.316984 0.131212 -0.612781 0.116069 0.107335 0.127285 0.112530 -0.313547 -0.340322 -0.341980 0.115225 0.120621 0.117277 0.152994 0.154865 -0.059076 0.381207 -0.00000 -2.00663934e+00 3.26593173e+00 3.16051993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1004 8.3012 0.8033 9.7759 -148.5709 -146.2968 -177.1396 3.1317 0.6642 0.3283 8.7649 11.0390 -19.8039 3.1317 0.6642 0.3283 40.4825 61.1038 -40.8598 -0.0894 -1.3949 10.5720 -9.3689 -50.9527 0.6384 14.8502 -6440.0992 -4057.2230 -739.7823 -101.7066 24.4763 -59.4417 37.6666 4.4513 46.9928 -1703.2417 -1371.8778 -924.7393 -17.8223 28.2345 18.2461 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1425.9696057 5.664E-9 1.044E-5 6.5232325,8.1999999,-14.7232324,2.3291884,0.4739697,0.3109203 C01 [X(C20H21Ir1N1O2P1)] -2.0023667 3.2673088 0.3286655 0.000000887 -0.000001081 0.000003181 0.000000408 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Gaussian 16 GINC-BORG013 MSIDRO Title ES64L-G16RevB.01 132 C1[X(C20H21IrNO2P)] 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 0 0 0 0 509.4102609999999 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Title 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 1 12 1 12 12 12 12 12 12 1 1 12 1 12 12 14 31 12 12 12 12 12 12 1 1 1 193 1 12 16 1 16 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 1 0 0 0 0 0 0 1 1 0 1 0 0 2 1 0 0 0 0 0 0 1 1 1 3 1 0 0 1 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 4.5500000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1150.3800000 1.0000000 3.6000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Structure from the checkpoint file: "/tmp/jobs/msidro/68113/Gau-1920304.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 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 12 12 14 15 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 27 27 27 29 31 32 33 35 36 37 38 39 39 39 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 45 30 38 46 38 37 37 40 44 41 42 43 1.0828 1.3693 1.4232 1.0862 1.4222 1.4235 1.4153 1.3463 1.4606 1.4247 1.3741 1.3803 1.0863 1.0854 1.4117 1.0841 1.3876 1.8377 1.8731 1.5402 1.5429 1.5388 2.1011 2.3345 1.6542 1.4084 1.4273 1.3962 1.4014 1.0875 1.3897 1.0858 1.4055 2.0842 1.0871 1.086 1.6674 1.8554 1.6814 1.1609 1.0952 0.9722 1.0959 1.093 1.0963 1.0931 1.0936 1.0947 1.096 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 2 2 3 4 4 7 2 2 16 5 5 14 5 5 9 8 8 11 9 9 13 7 7 12 17 17 17 37 37 38 6 6 7 14 14 14 15 15 27 6 6 20 22 22 23 18 18 23 18 18 22 19 19 21 19 19 20 16 16 16 16 17 17 17 17 21 21 21 28 29 17 15 15 15 35 35 36 15 15 15 31 31 33 15 15 15 41 41 42 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 27 32 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 4 6 6 3 5 5 7 8 8 16 18 18 14 16 16 9 10 10 11 12 12 13 14 14 12 17 17 37 38 39 38 39 39 7 27 27 15 27 32 27 32 32 20 21 21 23 34 34 23 24 24 22 27 27 21 25 25 20 26 26 17 21 28 45 21 28 29 45 28 29 45 29 45 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.3649 119.479 120.1525 120.6388 120.263 119.0954 117.7515 123.2728 118.965 119.8052 125.3454 114.8454 120.2116 120.3105 119.4605 120.492 118.6945 120.8055 120.2916 120.2777 119.4307 118.7991 121.1746 120.024 118.808 115.8995 125.2699 112.2971 106.1221 108.7292 109.5703 110.1404 109.8933 121.687 116.8884 121.4045 108.834 100.2401 105.9145 121.7298 100.707 118.4315 122.9107 115.9546 121.1324 120.5844 119.6804 119.7352 120.1413 120.5926 119.2661 117.1067 113.6792 129.2131 121.5317 118.9388 119.5294 119.5033 120.3848 120.1119 82.8399 78.6253 87.5513 87.7054 161.464 91.4733 100.3139 89.8752 87.5473 98.2205 89.6007 92.2415 92.3871 108.2811 112.0231 108.6012 112.0802 108.0082 108.7449 107.1895 111.8307 109.0426 111.4793 107.7787 108.6527 107.9127 111.7478 108.9298 111.7066 107.8949 108.452 107.9683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 A95 A96 A97 A98 16 28 27 16 28 27 27 27 29 27 27 29 29 45 30 29 45 30 17 16 19 17 16 19 -1 -1 -1 -2 -2 -2 183.1537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2567 179.1872 180.1066 178.0434 180.1437 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 1 1 6 6 1 1 4 4 2 2 3 3 4 4 8 8 4 4 7 7 2 2 18 18 2 2 16 16 5 5 16 16 5 5 14 14 5 5 10 10 8 8 11 11 9 9 13 13 7 7 7 12 12 12 37 37 37 38 38 38 39 39 39 17 17 17 38 38 38 39 39 39 17 17 17 37 37 37 39 39 39 17 17 17 37 37 37 38 38 38 6 6 6 6 7 7 7 7 14 14 14 14 14 15 15 15 15 15 32 32 32 32 32 14 15 27 6 6 21 21 6 6 20 20 23 23 34 34 22 22 34 34 18 18 24 24 18 18 27 27 18 18 18 18 18 22 22 22 22 22 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 32 32 32 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 27 27 3 5 3 5 16 18 16 18 7 8 7 8 14 16 14 16 9 10 9 10 7 27 7 27 20 21 20 21 12 17 12 17 6 27 6 27 11 12 11 12 13 14 13 14 7 17 7 17 15 27 32 15 27 32 14 27 32 14 27 32 14 27 32 35 36 40 35 36 40 35 36 40 31 33 44 31 33 44 31 33 44 41 42 43 41 42 43 41 42 43 17 21 28 45 17 21 28 45 16 21 28 29 45 16 21 28 29 45 16 21 28 29 45 46 46 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 45 16 17 28 29 45 0.0444 179.4298 -179.2656 0.1199 179.2192 -1.5481 -1.4648 177.7679 1.3274 -177.4642 -179.2777 1.9307 -179.9872 -1.5144 -1.1419 177.3309 177.7383 -1.2393 -1.0395 179.983 1.2965 179.6833 -178.0139 0.373 0.4888 -178.9716 179.7552 0.2948 2.9355 -178.7017 -175.5503 2.8125 0.2062 -178.1081 178.6905 0.3762 -178.6379 1.4055 0.3179 -179.6387 -178.9883 0.4595 1.0547 -179.4974 -2.6082 179.1957 176.8329 -1.3632 124.7695 -4.0066 -127.6902 -56.9876 174.2363 50.5527 70.1748 -174.2469 -40.8849 -170.13 -54.5517 78.8103 -51.9653 63.6131 -163.025 54.8839 174.0934 -67.6753 -62.7815 56.428 174.6593 176.219 -64.5715 53.6597 -59.5326 -178.6264 62.33 61.9281 -57.1657 -176.2093 -176.9229 63.9832 -55.0603 65.6306 -175.2557 -56.0763 -57.8094 61.3044 -179.5163 -178.6153 -59.5016 59.6777 179.1543 -0.629 87.3602 -90.6832 -2.454 177.7628 -94.2481 87.7085 3.0228 3.6912 90.3687 -177.0838 -84.6803 -116.8056 -116.1372 -29.4597 63.0878 155.4914 117.521 118.1894 -155.1331 -62.5856 29.8179 94.3993 -152.3002 -16.9829 -179.3708 0.5896 0.0624 -179.9772 179.5102 -0.8096 0.0394 179.7196 0.1762 -179.9781 -179.7724 0.0733 -0.0687 179.9675 179.8799 -0.0839 -0.0483 179.9155 179.9908 -0.0454 -0.1577 179.9975 -179.7797 0.3755 0.7514 0.075 -87.2426 -179.1546 88.4912 -179.6159 179.7076 92.3901 0.478 -91.8762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00192 0.00294 0.00359 0.00380 0.00416 0.00564 0.00770 0.01012 0.01118 0.01211 0.01325 0.01619 0.01669 0.01731 0.01816 0.01932 0.02016 0.02093 0.02146 0.02178 0.02212 0.02324 0.02370 0.02416 0.02452 0.02540 0.02637 0.02669 0.02799 0.02894 0.02947 0.03043 0.03277 0.03835 0.04109 0.04301 0.04371 0.04529 0.04637 0.04665 0.04773 0.04779 0.04826 0.05165 0.06636 0.07615 0.09617 0.10222 0.11044 0.11135 0.11238 0.11511 0.11692 0.11984 0.12032 0.12087 0.12124 0.12299 0.12442 0.12501 0.12576 0.12650 0.12715 0.13007 0.13443 0.13699 0.14393 0.14693 0.14810 0.15494 0.15709 0.16040 0.16376 0.16848 0.16940 0.17246 0.17547 0.18169 0.18478 0.18671 0.19091 0.19171 0.19254 0.19798 0.20288 0.21081 0.21642 0.23049 0.25842 0.26181 0.27413 0.27772 0.27989 0.28446 0.30771 0.31160 0.31646 0.32419 0.33470 0.33523 0.33661 0.33793 0.33910 0.34020 0.34427 0.34553 0.34692 0.35006 0.35606 0.35658 0.35961 0.36168 0.36241 0.36288 0.36384 0.36602 0.37070 0.37399 0.39405 0.40192 0.42159 0.43531 0.44596 0.46119 0.46781 0.47566 0.49888 0.50001 0.50654 0.52036 1.07905 Angle between quadratic step and forces= 72.18 degrees. 1 2 0.00033319 0.00000005 0.00000003 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 R49 R50 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 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 2.04626 2.58766 2.68938 2.05260 2.68759 2.69007 2.67461 2.54414 2.76018 2.69235 2.59665 2.60837 2.05276 2.05103 2.66782 2.04874 2.62212 3.47267 3.53956 2.91051 2.91567 2.90786 3.97054 4.41163 3.12605 2.66154 2.69713 2.63835 2.64831 2.05509 2.62620 2.05188 2.65595 3.93864 2.05431 2.05224 3.15092 3.50616 3.17737 2.19385 2.06961 1.83718 2.07104 2.06545 2.07170 2.06559 2.06661 2.06868 2.07123 2.06771 2.10076 2.08530 2.09706 2.10554 2.09898 2.07861 2.05515 2.15152 2.07633 2.09099 2.18769 2.00443 2.09809 2.09981 2.08498 2.10298 2.07161 2.10845 2.09949 2.09924 2.08446 2.07344 2.11490 2.09481 2.07359 2.02283 2.18637 1.95995 1.85218 1.89768 1.91236 1.92231 1.91800 2.12384 2.04009 2.11891 1.89951 1.74952 1.84856 2.12459 1.75767 2.06702 2.14520 2.02379 2.11416 2.10459 2.08882 2.08977 2.09686 2.10474 2.08159 2.04390 1.98408 2.25519 2.12113 2.07587 2.08618 2.08573 2.10111 2.09635 1.44583 1.37227 1.52806 1.53075 2.81808 1.59651 1.75081 1.56862 1.52799 1.71427 1.56383 1.60992 1.61246 1.88986 1.95517 1.89545 1.95617 1.88510 1.89796 1.87081 1.95181 1.90315 1.94568 1.88109 1.89635 1.88343 1.95037 1.90118 1.94965 1.88312 1.89285 1.88440 3.19664 3.05881 3.12741 3.14345 3.10744 3.14410 0.00077 3.13164 -3.12877 0.00209 3.12796 -0.02702 -0.02557 3.10264 0.02317 -3.09734 -3.12899 0.03370 -3.14137 -0.02643 -0.01993 3.09501 3.10212 -0.02163 -0.01814 3.14130 0.02263 3.13607 -3.10693 0.00651 0.00853 -3.12364 3.13732 0.00514 0.05123 -3.11893 -3.06393 0.04909 0.00360 -3.10857 3.11874 0.00657 -3.11782 0.02453 0.00555 -3.13529 -3.12394 0.00802 0.01841 -3.13282 -0.04552 3.12755 3.08632 -0.02379 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-0.51457 1.10068 2.71343 2.05071 2.06225 -2.70795 -1.09271 0.52005 1.64760 -2.65799 -0.29624 -3.13067 0.01021 0.00105 -3.14125 3.13309 -0.01408 0.00071 3.13673 0.00304 -3.14125 -3.13766 0.00123 -0.00119 3.14104 3.13952 -0.00144 -0.00082 3.14014 3.14147 -0.00076 -0.00274 3.14157 -3.13774 0.00657 0.01307 0.00139 -1.52275 -3.12691 1.54441 -3.13493 3.13657 1.61244 0.00827 -1.60359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.001265 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.608370e-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 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 12 12 14 15 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 27 27 27 29 31 32 33 35 36 37 38 39 39 39 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 45 30 38 46 38 37 37 40 44 41 42 43 1.0828 1.3693 1.4232 1.0862 1.4222 1.4235 1.4153 1.3463 1.4606 1.4247 1.3741 1.3803 1.0863 1.0854 1.4117 1.0841 1.3876 1.8377 1.8731 1.5402 1.5429 1.5388 2.1011 2.3345 1.6542 1.4084 1.4273 1.3962 1.4014 1.0875 1.3897 1.0858 1.4055 2.0842 1.0871 1.086 1.6674 1.8554 1.6814 1.1609 1.0952 0.9722 1.0959 1.093 1.0963 1.0931 1.0936 1.0947 1.096 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 2 2 3 4 4 7 2 2 16 5 5 14 5 5 9 8 8 11 9 9 13 7 7 12 17 17 17 37 37 38 6 6 7 14 14 14 15 15 27 6 6 20 22 22 23 18 18 23 18 18 22 19 19 21 19 19 20 16 16 16 16 17 17 17 17 21 21 21 28 29 17 15 15 15 35 35 36 15 15 15 31 31 33 15 15 15 41 41 42 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 27 32 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 4 6 6 3 5 5 7 8 8 16 18 18 14 16 16 9 10 10 11 12 12 13 14 14 12 17 17 37 38 39 38 39 39 7 27 27 15 27 32 27 32 32 20 21 21 23 34 34 23 24 24 22 27 27 21 25 25 20 26 26 17 21 28 45 21 28 29 45 28 29 45 29 45 46 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 120.3649 119.479 120.1525 120.6388 120.263 119.0954 117.7515 123.2728 118.965 119.8052 125.3454 114.8454 120.2116 120.3105 119.4605 120.492 118.6945 120.8055 120.2916 120.2777 119.4307 118.7991 121.1746 120.024 118.808 115.8995 125.2699 112.2971 106.1221 108.7292 109.5703 110.1404 109.8933 121.687 116.8884 121.4045 108.834 100.2401 105.9145 121.7298 100.707 118.4315 122.9107 115.9546 121.1324 120.5844 119.6804 119.7352 120.1413 120.5926 119.2661 117.1067 113.6792 129.2131 121.5317 118.9388 119.5294 119.5033 120.3848 120.1119 82.8399 78.6253 87.5513 87.7054 161.464 91.4733 100.3139 89.8752 87.5473 98.2205 89.6007 92.2415 92.3871 108.2811 112.0231 108.6012 112.0802 108.0082 108.7449 107.1895 111.8307 109.0426 111.4793 107.7787 108.6527 107.9127 111.7478 108.9298 111.7066 107.8949 108.452 107.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 A94 A95 A96 A97 16 28 27 16 28 27 27 29 27 27 29 45 30 29 45 17 16 19 17 16 -1 -1 -1 -2 -2 183.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2567 179.1872 180.1066 178.0434 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 1 1 6 6 1 1 4 4 2 2 3 3 4 4 8 8 4 4 7 7 2 2 18 18 2 2 16 16 5 5 16 16 5 5 14 14 5 5 10 10 8 8 11 11 9 9 13 13 7 7 7 12 12 12 37 37 37 38 38 38 39 39 39 17 17 17 38 38 38 39 39 39 17 17 17 37 37 37 39 39 39 17 17 17 37 37 37 38 38 38 6 6 6 6 7 7 7 7 14 14 14 14 14 15 15 15 15 15 32 32 32 32 32 14 15 27 6 6 21 21 6 6 20 20 23 23 34 34 22 22 34 34 18 18 24 24 18 18 27 27 18 18 18 18 18 22 22 22 22 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 32 32 32 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 27 3 5 3 5 16 18 16 18 7 8 7 8 14 16 14 16 9 10 9 10 7 27 7 27 20 21 20 21 12 17 12 17 6 27 6 27 11 12 11 12 13 14 13 14 7 17 7 17 15 27 32 15 27 32 14 27 32 14 27 32 14 27 32 35 36 40 35 36 40 35 36 40 31 33 44 31 33 44 31 33 44 41 42 43 41 42 43 41 42 43 17 21 28 45 17 21 28 45 16 21 28 29 45 16 21 28 29 45 16 21 28 29 45 46 46 46 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 45 16 17 28 29 0.0444 179.4298 -179.2656 0.1199 179.2192 -1.5481 -1.4648 177.7679 1.3274 -177.4642 -179.2777 1.9307 -179.9872 -1.5144 -1.1419 177.3309 177.7383 -1.2393 -1.0395 179.983 1.2965 179.6833 -178.0139 0.373 0.4888 -178.9716 179.7552 0.2948 2.9355 -178.7017 -175.5503 2.8125 0.2062 -178.1081 178.6905 0.3762 -178.6379 1.4055 0.3179 -179.6387 -178.9883 0.4595 1.0547 -179.4974 -2.6082 179.1957 176.8329 -1.3632 124.7695 -4.0066 -127.6902 -56.9876 174.2363 50.5527 70.1748 -174.2469 -40.8849 -170.13 -54.5517 78.8103 -51.9653 63.6131 -163.025 54.8839 174.0934 -67.6753 -62.7815 56.428 174.6593 176.219 -64.5715 53.6597 -59.5326 -178.6264 62.33 61.9281 -57.1657 -176.2093 -176.9229 63.9832 -55.0603 65.6306 -175.2557 -56.0763 -57.8094 61.3044 -179.5163 -178.6153 -59.5016 59.6777 179.1543 -0.629 87.3602 -90.6832 -2.454 177.7628 -94.2481 87.7085 3.0228 3.6912 90.3687 -177.0838 -84.6803 -116.8056 -116.1372 -29.4597 63.0878 155.4914 117.521 118.1894 -155.1331 -62.5856 29.8179 94.3993 -152.3002 -16.9829 -179.3708 0.5896 0.0624 -179.9772 179.5102 -0.8096 0.0394 179.7196 0.1762 -179.9781 -179.7724 0.0733 -0.0687 179.9675 179.8799 -0.0839 -0.0483 179.9155 179.9908 -0.0454 -0.1577 179.9975 -179.7797 0.3755 0.7514 0.075 -87.2426 -179.1546 88.4912 -179.6159 179.7076 92.3901 0.478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0624720302 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.082833 0.000000 2.470259 2.137957 0.000000 2.132295 1.369332 1.086189 0.000000 3.407671 2.420887 2.169066 1.422211 0.000000 2.171319 1.423160 3.412528 2.420374 2.800943 0.000000 3.858865 2.776371 3.421705 2.436086 1.423523 2.375729 0.000000 4.623563 3.733713 2.737151 2.496908 1.415342 4.214250 2.445612 0.000000 5.822977 4.846389 4.108975 3.747214 2.427129 5.020040 2.805749 1.380290 0.000000 4.800374 4.087630 2.517440 2.727510 2.158603 4.859837 3.424914 1.086276 2.149636 0.000000 6.752620 5.821934 4.819498 4.635204 3.413487 6.084720 3.890939 2.143478 1.085358 2.484065 0.000000 6.092299 5.028793 4.879648 4.231269 2.810409 4.794575 2.420837 2.421403 1.411749 3.412601 2.162602 0.000000 7.157835 6.088021 5.945456 5.314878 3.894032 5.759824 3.409724 3.391865 2.154777 4.294327 2.467406 1.084149 0.000000 5.283264 4.200947 4.631148 3.748902 2.469285 3.664999 1.424731 2.825970 2.438528 3.912193 3.411856 1.387568 2.146193 0.000000 7.596116 6.580127 7.352498 6.423988 5.282433 5.660224 4.094963 5.584497 4.878678 6.626204 5.536465 3.571888 3.375054 3.017894 0.000000 3.368566 2.396375 3.866556 2.780369 2.426706 1.346299 1.374086 3.705245 4.178769 4.579558 5.263643 3.671309 4.555711 2.417365 4.385111 0.000000 6.282930 5.256651 6.194979 5.197478 4.120387 4.268586 2.773813 4.660606 4.176500 5.746235 5.033920 2.871771 3.043559 1.837657 1.873056 2.939724 0.000000 2.812176 2.562009 4.692741 3.791875 4.257207 1.460625 3.662457 5.667494 6.409353 6.315167 7.485299 6.030415 6.914942 4.774937 6.262423 2.366099 4.903532 0.000000 5.139327 5.230978 7.358673 6.536792 7.033738 4.246546 6.298771 8.437397 9.093459 9.100107 10.176155 8.538588 9.300036 7.193528 7.962044 4.930938 6.772522 2.787108 0.000000 2.760526 3.049264 5.101440 4.414888 5.215749 2.520426 4.884868 6.619385 7.522606 7.107714 8.575143 7.295008 8.226369 6.098826 7.639070 3.684065 6.311831 1.408425 2.411142 0.000000 4.209281 3.799111 5.859077 4.861235 4.982210 2.448523 4.016065 6.328100 6.809974 7.130797 7.891441 6.141293 6.867346 4.777317 5.652578 2.651677 4.361277 1.427261 2.444787 2.469685 0.000000 5.173684 4.971952 7.090366 6.143376 6.367901 3.728727 5.420316 7.725674 8.210000 8.506949 9.289815 7.501712 8.177897 6.126710 6.667372 4.057127 5.499978 2.416702 1.396154 2.796212 1.405468 0.000000 4.106999 4.437446 6.485779 5.800869 6.546765 3.782111 6.081330 7.957503 8.795729 8.482284 9.861899 8.453784 9.326709 7.187338 8.393124 4.788570 7.123995 2.425009 1.401425 1.389724 2.844241 2.429878 0.000000 2.104481 2.750491 4.570136 4.084053 5.129634 2.770037 5.099700 6.478075 7.531095 6.808089 8.539195 7.506844 8.503978 6.431724 8.249966 4.088919 6.918065 2.172379 3.392828 1.085807 3.454596 3.882000 2.141420 0.000000 6.207629 5.923583 8.009584 7.019995 7.088504 4.604448 6.001659 8.392801 8.732196 9.244212 9.796152 7.879981 8.440722 6.498143 6.605684 4.690988 5.572594 3.410083 2.144720 3.883041 2.159444 1.087094 3.405964 4.968763 0.000000 4.567901 5.100929 7.026351 6.466181 7.353962 4.666851 7.018530 8.749729 9.671697 9.185226 10.722403 9.416972 10.320748 8.184063 9.456656 5.770697 8.194714 3.410791 2.164024 2.150597 3.930223 3.414051 1.085999 2.465386 4.299689 0.000000 5.131107 4.323029 5.966151 4.880110 4.392144 2.964093 3.051498 5.486628 5.565825 6.473663 6.596444 4.589809 5.118405 3.217507 3.682083 2.101121 2.334534 2.961512 4.448879 4.319046 2.084241 3.165958 4.917178 5.125201 3.326900 6.001999 0.000000 5.299690 4.550550 6.140224 5.101620 4.678106 3.315973 3.461201 5.752063 5.871801 6.695662 6.883607 4.961120 5.496405 3.660536 3.463862 2.625938 2.903519 3.310892 4.696932 4.538435 2.612819 3.539852 5.114869 5.290456 3.713915 6.149827 1.667397 0.000000 6.812795 6.097377 7.816482 6.731049 6.219038 4.692966 4.840604 7.235969 7.138616 8.257196 8.105890 5.985395 6.265869 4.707053 4.071010 3.955007 3.231639 4.292195 4.715121 5.451431 2.982004 3.323225 5.625701 6.420636 2.856432 6.677150 1.855381 2.542566 0.000000 7.899405 7.224830 8.974282 7.889330 7.371295 5.810643 5.983330 8.357819 8.189671 9.390702 9.122978 6.976511 7.146945 5.754839 4.699018 5.115098 4.140635 5.280448 5.207124 6.325885 3.895072 3.883528 6.298074 7.345051 3.121956 7.297219 3.016244 3.504067 1.160938 0.000000 8.930512 7.969085 9.055438 8.046132 6.994701 6.809657 5.652340 7.432639 6.720234 8.510063 7.370161 5.323170 4.992459 4.648271 2.199259 5.591355 2.918662 7.040407 8.104733 8.386233 6.045827 6.716955 8.854521 9.188064 6.314587 9.931716 4.107543 4.242408 3.490317 3.586881 0.000000 7.424208 6.401541 7.191950 6.252074 5.099506 5.462668 3.892977 5.399913 4.669710 6.454652 5.332658 3.329775 3.105983 2.789368 2.719583 4.176830 1.654233 6.053218 7.745321 7.436004 5.427517 6.445367 8.183376 8.058753 6.385179 9.250419 3.444395 4.394508 3.864624 4.522912 2.892780 0.000000 9.336102 8.390246 9.359587 8.403964 7.360333 7.326769 6.126867 7.722183 7.008857 8.749339 7.596027 5.710855 5.377250 5.156516 2.164504 6.154514 3.727943 7.621839 8.751437 8.928911 6.736712 7.426281 9.433223 9.673373 7.083649 10.483249 4.921753 4.433647 4.500513 4.627210 1.770178 4.203778 0.000000 6.153187 6.300798 8.420923 7.616535 8.118826 5.333862 7.356830 9.520561 10.155008 10.187054 11.237996 9.557972 10.284076 8.199581 8.775426 5.985024 7.652725 3.874607 1.087506 3.395696 3.423241 2.153032 2.158357 4.288506 2.460672 2.490135 5.318379 5.531062 5.282133 5.566883 8.725963 8.559729 9.379645 0.000000 9.083844 8.015870 8.487043 7.643962 6.322393 7.201035 5.285594 6.247635 5.166095 7.242887 5.501222 3.846154 3.075316 3.905013 2.197554 5.856086 3.014799 7.913290 9.653731 9.320913 7.303301 8.317815 10.107426 9.903813 8.184716 11.184343 5.225289 5.480263 5.434384 5.882294 2.643359 2.521653 3.109243 10.454115 0.000000 9.482279 8.441270 8.864574 8.059794 6.784209 7.673285 5.824072 6.691076 5.668533 7.632250 5.961928 4.487957 3.825410 4.556544 2.156664 6.385214 3.798394 8.383543 10.105946 9.756313 7.809202 8.802132 10.540520 10.314984 8.677044 11.598802 5.822627 5.552200 6.023492 6.439235 3.083935 3.972758 2.441481 10.896229 1.771261 0.000000 8.630674 7.571466 8.006620 7.180531 5.879807 6.807733 4.885365 5.820269 4.803538 6.803166 5.183770 3.532533 2.893775 3.561049 1.540177 5.488836 2.840695 7.569115 9.402907 8.960304 7.041577 8.102993 9.789857 9.502567 8.040046 10.853502 5.018405 4.970984 5.399165 5.941495 2.798665 2.968875 2.718054 10.233840 1.092987 1.096297 0.000000 8.467234 7.514877 8.570636 7.578773 6.557164 6.403168 5.253884 7.015929 6.372141 8.073937 7.051732 5.033132 4.804356 4.322180 1.542907 5.210252 2.737498 6.688049 7.878706 8.022856 5.787000 6.528503 8.546954 8.781172 6.222528 9.613588 3.896346 3.631588 3.546934 3.816773 1.095190 3.272609 1.095949 8.544955 2.806767 2.704555 2.518865 0.000000 7.177302 6.220289 6.901932 6.044037 5.027618 5.448820 4.035051 5.356173 4.850273 6.306345 5.524835 3.818317 3.869961 3.284711 1.538772 4.337521 2.779765 6.112376 7.923011 7.396852 5.705490 6.753087 8.210912 7.909099 6.829005 9.221127 4.051881 3.237980 4.715117 5.429904 3.490646 4.055816 2.779937 8.768298 3.490654 2.780754 2.524290 2.522718 0.000000 8.351681 7.283054 7.437630 6.710527 5.352019 6.709069 4.573940 5.073263 3.957680 5.989416 4.214356 2.833589 2.106278 3.235387 2.198321 5.419897 3.127373 7.650516 9.732936 9.019209 7.319812 8.494972 9.971488 9.447232 8.561142 11.011256 5.371767 5.330354 6.064852 6.739271 3.828577 3.332077 3.709944 10.631645 1.776868 1.762086 1.093064 3.487423 2.744751 0.000000 6.777089 5.802796 6.178930 5.418886 4.342459 5.259588 3.589527 4.490126 3.982417 5.379453 4.608070 3.148952 3.306068 2.875576 2.194189 4.184389 3.028729 6.148898 8.253495 7.404796 5.985117 7.161718 8.365276 7.779198 7.383123 9.345150 4.425740 3.717878 5.421817 6.257167 4.355736 4.297178 3.775489 9.173042 3.771573 3.145409 2.771707 3.490866 1.094697 2.540799 0.000000 8.150154 7.223119 7.840393 7.029535 6.025232 6.476107 5.105684 6.252664 5.673773 7.150388 6.225720 4.691386 4.590975 4.324225 2.159493 5.408999 3.757122 7.082401 8.745531 8.327798 6.627449 7.581857 9.083727 8.847006 7.580936 10.076964 5.017556 4.064858 5.441841 6.002297 3.763267 4.858705 2.544197 9.536659 3.778639 2.562579 2.757733 2.739755 1.096045 3.059535 1.771166 0.000000 6.598821 5.718790 6.662504 5.758490 4.950877 4.855250 3.908714 5.542222 5.292757 6.478268 6.095592 4.337773 4.602588 3.510268 2.193289 3.891896 2.940027 5.349385 7.013467 6.573295 4.918208 5.894811 7.314340 7.126017 5.997693 8.305577 3.512156 2.358590 4.190991 4.941251 3.783315 4.435606 3.160557 7.836762 4.353432 3.781371 3.490537 2.782528 1.094187 3.767540 1.775905 1.771578 0.000000 8.037291 7.160481 8.435827 7.409421 6.553601 5.959085 5.211212 7.212036 6.763432 8.262730 7.552948 5.482666 5.449449 4.544523 2.193673 4.898560 2.939624 6.045888 6.995216 7.316226 5.052722 5.666773 7.728882 8.131767 5.317834 8.778102 3.373916 2.898311 2.827707 3.075394 1.778069 3.767691 1.770403 7.612101 3.827652 3.702751 3.483773 1.093602 2.743803 4.348895 3.771751 3.043564 2.553297 0.000000 5.352014 4.581212 6.117254 5.083716 4.610530 3.360976 3.406150 5.623122 5.683353 6.571114 6.664516 4.768298 5.258284 3.549102 4.608150 2.637972 2.874025 3.379292 4.757334 4.612391 2.668762 3.591739 5.185742 5.365664 3.747733 6.221747 1.681392 3.345432 2.555265 3.512536 4.733407 3.228596 5.958034 5.584934 5.563051 6.589956 5.647172 4.865846 5.314729 5.938990 5.565654 6.318594 4.991548 4.560675 0.000000 7.271200 6.303385 7.232207 6.277764 5.255624 5.314605 4.051918 5.687101 5.111090 6.716492 5.824083 3.880510 3.808179 3.208159 3.545561 4.136789 2.165777 5.775807 7.316212 7.108560 5.107486 6.045452 7.785723 7.762922 5.970648 8.836089 3.297101 4.552482 3.638610 4.277521 3.420682 0.972196 4.906999 8.097104 3.444632 4.919722 3.933944 3.910069 4.821955 4.288073 5.075932 5.676898 5.045559 4.222800 2.641176 0.000000 C20H21IrNO2P 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 0 509.4102609999999 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;29,30;27;28;45/E:(1,2,3);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1;1.1,2.1;;;/rA:46nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HOHHHHCCCHHHHHHH/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;s27;s32;/rC:2.6453,3.7618,.4722;1.6914,3.275,.3125;.5738,5.0976,.3086;.543,4.0153,.2222;-.7072,3.3746,.0003;1.641,1.8587,.1822;-.7168,1.9541,-.0928;-1.9244,4.0799,-.1553;-3.0985,3.402,-.4147;-1.9121,5.1637,-.0831;-4.0261,3.9477,-.5552;-3.1031,1.9928,-.4985;-4.0355,1.4858,-.7198;-1.9402,1.2585,-.3147;-3.0033,-1.3006,.8807;.4567,1.2452,-.0008;-1.8214,-.5743,-.3778;2.7964,.9657,.2132;4.9187,-.8409,.2285;4.1155,1.4267,.3899;2.5172,-.4233,.0402;3.6128,-1.3035,.0553;5.1743,.5266,.3971;4.3178,2.4854,.5211;3.4452,-2.3699,-.0728;6.1913,.8828,.5321;.4897,-.8469,-.1921;.3898,-.929,1.4703;.6202,-2.6911,-.348;.7185,-3.8437,-.4466;-2.8003,-3.2996,-.0134;-2.5571,-1.0282,-1.7882;-3.3605,-3.2858,1.6657;5.7446,-1.5484,.2316;-4.6823,-1.5141,-.5209;-5.1087,-1.6484,1.1931;-4.4771,-1.1127,.4748;-2.6761,-2.8065,.9565;-2.7408,-.6384,2.2447;-4.7793,-.0625,.4992;-2.9868,.4282,2.2318;-3.371,-1.1202,3.001;-1.6972,-.7495,2.5543;-1.6544,-2.9771,1.3073;.6456,-.6252,-1.8515;-1.8743,-1.1123,-2.475;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.6,23.1,25.4 0.2517551 0.1798678 0.1146418 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 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 515 515 515 515 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1425.96960567785 -1425.96960568 1 1.349071497181e+03 -8.558961346001e+03 3.157116214592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179310413 LenY= 17179041571 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 77. 14430 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 17179869184 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= 760000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 6.50D+02 1.27D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 8.25D+01 1.90D+00. 138 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 1.59D+00 1.26D-01. 138 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 9.42D-03 9.43D-03. 138 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 2.44D-05 4.14D-04. 117 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 3.27D-08 1.31D-05. 29 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 3.03D-11 5.26D-07. 3 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 2.76D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 839 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 440.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 593.018 -40.013 491.031 26.650 8.813 237.226 664.161 -44.093 582.678 41.045 18.302 285.072 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT17777.700S 2025-07-30T10:40:18.000 -77.13695 -19.21254 -19.16857 -14.38339 -10.29910 -10.24916 -10.24674 -10.21276 -10.21239 -10.20744 -10.20533 -10.20413 -10.20377 -10.20284 -10.19808 -10.18707 -10.18444 -10.18157 -10.17956 -10.17590 -10.17133 -10.16926 -10.16855 -10.16800 -6.60905 -4.77289 -4.76993 -4.76757 -3.71528 -2.06318 -2.04643 -2.04024 -1.11560 -1.03145 -0.97724 -0.86943 -0.84346 -0.82423 -0.81176 -0.78362 -0.75809 -0.73401 -0.72931 -0.68359 -0.68273 -0.66280 -0.65546 -0.65156 -0.60608 -0.58998 -0.58348 -0.57431 -0.54151 -0.53715 -0.52559 -0.52094 -0.49610 -0.48434 -0.48008 -0.46657 -0.46300 -0.45018 -0.44710 -0.44324 -0.44125 -0.43832 -0.43789 -0.43071 -0.42862 -0.42264 -0.41113 -0.40741 -0.39323 -0.38905 -0.38827 -0.38115 -0.37782 -0.37548 -0.36582 -0.36466 -0.35945 -0.35039 -0.34539 -0.33924 -0.33139 -0.33072 -0.32992 -0.32382 -0.30440 -0.28761 -0.28346 -0.27990 -0.27588 -0.25182 -0.24746 -0.24081 -0.23080 -0.21417 -0.07820 -0.04064 -0.01876 -0.00291 0.00703 0.00851 0.01062 0.01609 0.02165 0.03489 0.04686 0.05289 0.05559 0.06637 0.08114 0.08477 0.09818 0.10538 0.11134 0.11777 0.12180 0.13229 0.13507 0.14340 0.14728 0.15002 0.15482 0.16147 0.16422 0.17070 0.17813 0.17998 0.18544 0.18938 0.19528 0.19784 0.20259 0.21371 0.21915 0.22214 0.22251 0.22598 0.23020 0.23669 0.24281 0.24669 0.25723 0.26040 0.26760 0.27060 0.28068 0.28942 0.29672 0.30338 0.30549 0.32708 0.32892 0.34251 0.35966 0.37105 0.37405 0.38625 0.38828 0.41705 0.42863 0.45384 0.45612 0.47205 0.47693 0.49079 0.49423 0.50816 0.51026 0.51825 0.52567 0.53222 0.54281 0.54618 0.55773 0.56340 0.56588 0.57157 0.57670 0.58226 0.58542 0.59169 0.59394 0.59587 0.60914 0.61179 0.61859 0.62360 0.63025 0.63972 0.64476 0.64763 0.65208 0.65766 0.66192 0.66929 0.67461 0.68194 0.68453 0.69328 0.70448 0.70665 0.72184 0.72513 0.73040 0.74283 0.74920 0.75856 0.78071 0.78135 0.78769 0.79271 0.79932 0.80547 0.81091 0.82047 0.82723 0.83148 0.83607 0.85017 0.85443 0.85692 0.86002 0.86435 0.86943 0.87454 0.87743 0.88543 0.88705 0.89181 0.89449 0.89888 0.90468 0.90747 0.91288 0.93153 0.93351 0.93894 0.93971 0.94424 0.95446 0.95991 0.96587 0.98268 0.98584 0.99867 1.00520 1.00943 1.01797 1.02257 1.02492 1.03523 1.04822 1.05005 1.05968 1.07098 1.07902 1.09093 1.09627 1.11018 1.11414 1.13385 1.14608 1.15763 1.17208 1.18879 1.19142 1.20724 1.21883 1.22868 1.23104 1.24991 1.26717 1.27553 1.28404 1.29304 1.29572 1.30888 1.31835 1.32922 1.33494 1.34229 1.35457 1.36204 1.37210 1.37488 1.39919 1.40859 1.40969 1.41583 1.42705 1.43958 1.44288 1.46884 1.47366 1.47679 1.48798 1.49764 1.51124 1.51319 1.53360 1.53870 1.56011 1.56759 1.57417 1.58679 1.59820 1.60223 1.61780 1.66770 1.68944 1.69865 1.70065 1.71572 1.73067 1.75881 1.76115 1.77144 1.78130 1.78292 1.78822 1.80243 1.80532 1.81788 1.82103 1.82573 1.83935 1.84748 1.85772 1.86223 1.87395 1.87796 1.88004 1.88974 1.89718 1.90235 1.90756 1.91934 1.92160 1.92743 1.93990 1.94874 1.95942 1.96675 1.96854 1.97045 1.97873 1.98221 1.98654 1.99419 2.00526 2.00671 2.01540 2.01917 2.02279 2.03358 2.04618 2.05424 2.06706 2.07004 2.07503 2.08671 2.09264 2.10232 2.10763 2.11663 2.12084 2.12379 2.13492 2.13883 2.15940 2.17221 2.17604 2.21106 2.21745 2.23387 2.24207 2.25398 2.26478 2.28648 2.28833 2.30508 2.31124 2.31319 2.32184 2.32750 2.34717 2.35649 2.36607 2.38413 2.39041 2.39283 2.39571 2.40082 2.40354 2.41425 2.41795 2.42807 2.44303 2.44493 2.45634 2.45693 2.48382 2.49990 2.50838 2.51780 2.52880 2.54127 2.54845 2.55289 2.55993 2.56505 2.57404 2.57515 2.58250 2.58717 2.61316 2.62119 2.63175 2.63710 2.64692 2.65565 2.65770 2.66568 2.66671 2.67370 2.68585 2.69401 2.69542 2.70131 2.70873 2.72013 2.72774 2.73753 2.74071 2.75642 2.76342 2.76710 2.79968 2.83002 2.87375 2.87715 2.87964 2.88732 2.89672 2.93007 2.93552 2.95086 2.95908 2.96960 3.00854 3.02268 3.02609 3.05203 3.07364 3.11316 3.16829 3.18694 3.19574 3.20364 3.21763 3.24147 3.25736 3.26128 3.26429 3.27230 3.30537 3.32683 3.35194 3.37242 3.39987 3.43499 3.44413 3.44965 3.45382 3.49831 3.49881 3.52180 3.52487 3.72045 3.80503 3.86852 46.91124 47.08148 47.23671 138.36206 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 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H 0.143291 -0.134213 0.142824 -0.099748 0.109029 0.300382 0.272015 -0.139965 -0.097630 0.133809 0.129151 -0.120682 0.139149 -0.153995 -0.140627 -0.604826 0.980289 0.032336 -0.085732 -0.120861 -0.026266 -0.186835 -0.136636 0.113473 0.111652 0.106559 -0.683942 -0.047408 0.413482 -0.316985 0.131212 -0.612781 0.116068 0.107335 0.127285 0.112529 -0.313547 -0.340322 -0.341980 0.115225 0.120620 0.117277 0.152994 0.154865 -0.059076 0.381207 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 5 6 7 8 9 12 14 15 16 17 18 19 20 21 22 23 27 29 30 32 37 38 39 C C C C C C C C C C N P C C C C C C Ir C O O C C C 0.009078 0.043076 0.109029 0.300382 0.272015 -0.006157 0.031521 0.018467 -0.153995 -0.140627 -0.604826 0.980289 0.032336 0.021604 -0.007389 -0.026266 -0.075183 -0.030077 -0.790426 0.413482 -0.316985 -0.231574 0.041492 0.061824 0.048911 0.00000 -2.00663867e+00 3.26593456e+00 3.16051037e-01 5.93018114e+02 -4.00126240e+01 4.91031197e+02 2.66497159e+01 8.81306634e+00 2.37226383e+02 -10.3752 0.0011 0.0014 0.0019 3.2765 12.0160 33.5046 39.6566 54.0942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1096 39.6353 54.0706 65.5414 86.3893 94.9888 112.1030 144.5556 147.9686 180.8512 189.8530 197.1056 210.8042 220.2560 232.8890 248.1044 262.2503 264.4806 284.5432 289.8284 300.0431 312.5677 321.7343 333.8802 346.5924 395.6011 400.6622 419.0245 432.7925 450.5792 467.7407 495.1052 497.5050 524.4580 527.4268 535.0402 561.5977 569.7264 577.3702 585.5819 601.3101 612.4733 628.0716 662.1475 668.5183 707.4416 714.2401 720.7318 750.3193 778.9159 787.1937 804.6825 822.3010 828.3080 836.0910 840.0627 861.0896 879.4657 882.0366 886.4381 952.1219 952.8332 954.2864 956.7676 980.7766 995.1621 997.2623 1004.9991 1013.3262 1035.4986 1043.3629 1044.5110 1059.6030 1066.8476 1088.6512 1109.1290 1156.9937 1183.7149 1187.7558 1195.0188 1219.9311 1230.5704 1236.7876 1255.5694 1259.1962 1287.0093 1316.6376 1329.7046 1361.8958 1373.9470 1406.0277 1407.8678 1411.6653 1436.5066 1450.7253 1464.9700 1482.4471 1486.1827 1490.6596 1492.1694 1494.0380 1503.3714 1509.3078 1519.7662 1548.5924 1589.3772 1606.7262 1633.9724 1647.3721 1651.9602 1657.2638 2045.5436 2063.4746 3040.3388 3042.5295 3049.5730 3109.9974 3111.3313 3117.9001 3126.6167 3131.9742 3146.1316 3171.5180 3185.6001 3193.8502 3197.6578 3203.3008 3208.6566 3213.4837 3229.6453 3238.7932 3749.3692 5.1756 2.6935 4.8660 8.8361 10.2965 4.7612 4.0347 5.1354 6.8743 4.8199 4.0973 4.3434 5.1252 3.3117 1.3999 3.2444 2.9339 2.1544 3.5217 1.3265 1.6666 1.3432 3.6169 5.4672 2.4521 2.5656 3.7518 3.1215 3.0852 3.2046 4.4408 5.6115 3.9156 4.2165 3.4579 11.0840 6.7791 3.7218 3.3730 6.2066 1.9418 4.2721 2.4364 6.0897 1.6665 3.9110 7.4676 6.5106 1.7434 1.9855 1.4405 1.7103 2.6937 3.2232 2.4287 1.1319 1.6588 5.8380 1.4474 5.3237 1.7010 1.3940 1.3868 1.6984 1.2025 1.3141 1.3066 1.3634 6.0575 1.3139 5.8291 1.3979 3.3117 1.2103 2.4371 2.1691 1.6016 1.4030 1.1756 1.2182 2.1317 2.4135 2.6344 2.0718 1.9395 1.6146 6.0228 2.2865 3.5557 4.7742 8.8497 1.2168 1.2153 1.2149 2.4633 1.9624 2.2616 1.0773 2.7159 1.0494 1.0711 1.0485 1.0569 1.0543 3.6319 4.7910 6.3787 5.2890 5.8619 5.8843 1.0280 4.2775 1.1985 1.0357 1.0368 1.0399 1.1022 1.1014 1.0964 1.1033 1.1027 1.1034 1.0863 1.0905 1.0911 1.0887 1.0914 1.0969 1.0938 1.0936 1.0941 1.0660 0.0033 0.0025 0.0084 0.0224 0.0453 0.0253 0.0299 0.0632 0.0887 0.0929 0.0870 0.0994 0.1342 0.0947 0.0447 0.1177 0.1189 0.0888 0.1680 0.0656 0.0884 0.0773 0.2206 0.3591 0.1736 0.2366 0.3549 0.3229 0.3405 0.3833 0.5724 0.8104 0.5710 0.6833 0.5667 1.8695 1.2597 0.7118 0.6625 1.2540 0.4137 0.9442 0.5663 1.5731 0.4388 1.1532 2.2445 1.9926 0.5783 0.7097 0.5259 0.6525 1.0732 1.3029 1.0003 0.4706 0.7247 2.6604 0.6634 2.4647 0.9085 0.7456 0.7441 0.9160 0.6815 0.7668 0.7656 0.8113 3.6647 0.8301 3.7387 0.8986 2.1908 0.8116 1.7018 1.5722 1.2632 1.1582 0.9772 1.0250 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7.1360 15.8569 30.3662 129.1777 10.4177 73.2799 12.7913 5.4805 9.7682 4.5692 13.6000 12.4004 72.6629 5.8710 13.2595 0.6133 0.4757 14.2654 10.0837 18.8264 227.6049 79.9552 61.1517 163.5636 139.6549 82.5871 1539.1727 1207.7636 255.0546 30.9962 18.0932 60.9282 18.9617 41.7720 48.6549 22.7150 31.8770 29.5191 4.5841 22.9454 40.0603 2.2433 7.4607 50.9325 15.7206 13.2629 4.2650 168.2077 0.03 0.01 -0.11 0.03 0.01 -0.07 0.03 0.01 -0.03 0.03 0.01 -0.03 0.02 0.01 0.02 0.02 0.01 -0.06 0.01 0.01 0.01 0.01 0.01 0.08 0.00 0.02 0.12 0.02 0.01 0.09 -0.01 0.02 0.16 -0.00 0.02 0.10 -0.01 0.03 0.12 0.00 0.01 0.04 -0.06 -0.05 -0.11 0.01 0.01 -0.02 0.00 0.01 -0.01 0.02 0.01 -0.07 0.01 0.00 -0.11 0.03 0.01 -0.16 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.03 0.01 -0.18 0.04 0.01 -0.22 -0.00 -0.01 0.03 0.04 0.01 -0.25 -0.00 0.00 0.05 -0.02 0.07 0.05 -0.00 -0.00 0.13 0.01 -0.01 0.19 0.07 -0.01 -0.15 0.08 0.07 -0.07 -0.08 -0.08 -0.20 0.01 -0.00 -0.12 0.04 -0.06 -0.23 -0.07 -0.12 -0.26 -0.04 -0.08 -0.20 -0.03 -0.04 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