Gaussian 16 GINC-EXP-7-07 YUMCAO Title Card Required ES64L-G16RevC.01 28-Apr-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 50 50 112 112 547 (5D, 7F) def2SVP 144 144 C1[X(C24H19IrN4O2)] C1[X(C24H19IrN4O2)] RB3LYP def2SVP FTS # opt=(ts,noeigen,gdiis,maxstep=10,recalc=30) freq b3lyp def2svp em=gd3bj 568.4993999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1517,1.5263,-.9437;1.6746,1.637,-.2554;1.8803,-1.2379,-.6399;-.9418,-1.3504,-1.3311;-2.4412,1.2724,-1.3321;-3.1921,2.5111,-1.3252;-2.3314,3.4979,-.9395;-1.0439,2.8734,-.711;.122,3.5395,-.3418;1.3773,2.9706,-.1438;2.5778,3.6985,.2116;3.5899,2.7877,.2929;3.0175,1.4917,-.0111;3.7229,.2928,-.0727;3.2026,-.9641,-.3787;3.9594,-2.195,-.4297;3.0764,-3.1984,-.7212;1.7729,-2.5898,-.864;.5979,-3.2626,-1.2017;-.6497,-2.688,-1.436;-1.8389,-3.4022,-1.8552;-2.8271,-2.4733,-2.0141;-2.2572,-1.1843,-1.6828;-2.9499,.0238,-1.6814;-4.2451,2.5963,-1.5876;-2.531,4.5618,-.8232;.0457,4.6186,-.1988;2.622,4.774,.3737;4.6375,2.9601,.5331;4.7939,.3429,.132;5.0325,-2.2688,-.2615;3.281,-4.2604,-.8474;.6739,-4.3431,-1.337;-1.8898,-4.4776,-2.0182;-3.8581,-2.6305,-2.3264;-4.0014,-.0139,-1.97;.3581,.1353,-.755;.7935,.5173,-2.7669;.9766,1.592,-2.9182;1.6949,-.0432,-3.062;-.0492,.2051,-3.4028;-.2949,-.0706,1.421;.4096,.8537,2.3435;.2807,2.0342,2.4863;1.323,.1002,3.0674;.9034,-1.2197,2.9282;.3166,-1.1298,1.6867;-1.3492,-.199,1.5513;1.7056,-1.8964,2.7196;.1742,-1.5351,3.6449; g16 Output=ir_truncated.log mem=64GB nprocshared=32 # opt=(ts,noeigen,gdiis,maxstep=10,recalc=30) freq b3lyp def2svp em=gd 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,38=1,71=30/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=30/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 42 43 43 45 46 46 5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 47 48 44 45 46 49 50 1.3704 1.3712 2.0615 1.3709 1.3726 2.0586 1.3754 1.3745 2.0533 1.3731 1.3718 2.0564 1.4485 1.3928 1.365 1.0885 1.4491 1.0887 1.3926 1.3924 1.0912 1.4482 1.364 1.0885 1.449 1.0886 1.3923 1.3943 1.0915 1.4458 1.368 1.0888 1.4457 1.0888 1.3955 1.3934 1.0917 1.4492 1.3656 1.0888 1.4477 1.0886 1.3926 1.091 2.0937 2.2812 1.1006 1.1017 1.1009 1.4838 1.2516 1.07 1.196 1.3878 1.3919 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 37 43 43 47 42 42 44 43 45 45 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 43 43 43 45 46 46 46 8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 47 48 47 48 48 44 45 45 46 49 50 50 107.702 126.1582 126.1387 107.4978 126.2041 126.2741 107.5685 126.1743 126.2082 107.5959 126.2112 126.1928 109.1469 125.5106 125.3423 107.0178 124.5595 128.4225 107.0509 128.3904 124.5563 109.0717 125.5018 125.4136 126.656 116.6998 116.643 125.553 109.2174 125.2294 107.0999 124.528 128.3721 106.9566 128.4246 124.6186 109.2157 125.3737 125.3984 126.6446 116.699 116.6545 125.4409 109.0876 125.4438 107.1095 124.6222 128.2683 107.1083 128.2339 124.6496 109.1195 125.4074 125.4616 126.5711 116.6517 116.7233 125.3994 109.1272 125.4627 106.9932 124.6418 128.3577 107.1071 128.3527 124.5401 109.1698 125.5733 125.2274 126.6054 116.6975 116.6912 89.9064 89.9403 86.6329 86.4793 90.0074 88.1142 90.9994 90.0635 91.2417 95.6456 89.6605 91.2072 110.1681 109.5565 110.124 108.8951 108.9566 109.1139 113.6335 97.9888 114.1395 99.395 117.8317 110.7382 129.6345 107.3666 122.9956 105.3297 113.1566 114.7037 117.0707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A104 A105 A106 A107 A108 A109 1 2 38 1 2 38 37 37 37 37 37 37 3 4 42 3 4 42 2 1 1 2 1 1 -1 -1 -1 -2 -2 -2 179.9137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8467 173.1123 182.1237 177.7798 180.8766 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 3 3 3 4 4 4 37 37 47 47 48 48 42 44 43 43 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 43 43 45 45 46 5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 45 45 46 46 49 6 24 6 24 7 9 7 9 2 4 38 42 2 4 38 42 9 11 9 11 12 14 12 14 1 3 38 42 1 3 38 42 14 16 14 16 17 19 17 19 2 4 38 42 2 4 38 42 19 21 19 21 22 24 22 24 1 3 38 42 1 3 38 42 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 43 47 48 43 47 48 43 47 48 43 47 48 44 45 44 45 44 45 46 46 49 50 50 -0.9471 178.9074 179.4158 -0.7297 1.0638 -177.6877 -179.2991 1.9495 177.5348 -0.245 89.4183 -91.4582 -2.0371 -179.817 -90.1536 88.9699 178.7871 -1.1308 0.4876 -179.4303 1.0949 -177.6875 179.3929 0.6105 0.9001 178.7764 87.5343 -85.577 -177.0881 0.7882 -90.4539 96.4348 -178.6264 -0.4582 3.8009 -178.0308 0.7892 -178.0299 178.3608 -0.4583 -2.845 174.9307 85.2689 -93.8499 -179.9767 -2.201 -91.8628 89.0184 178.0465 -0.8133 -1.8351 179.3051 0.5014 178.6058 -179.617 -1.5126 -178.8493 3.2761 94.5174 -92.372 1.2905 -176.584 -85.3427 87.7678 0.4613 -179.6594 -179.3935 0.4858 0.9554 -179.9594 -179.2132 -0.1279 0.1881 179.6334 -179.685 -0.2397 -0.7793 177.9735 179.7486 -1.4986 0.0449 179.6392 -178.5071 1.0872 -1.3657 178.5394 179.0398 -1.055 0.7378 -179.3322 -179.1805 0.7495 -0.0579 179.7593 -179.9844 -0.1671 -0.6387 178.1433 179.5353 -1.6827 -0.5399 178.9563 -179.1293 0.3669 -1.8413 -179.7164 178.6623 0.7872 -0.0626 179.9372 178.1056 -1.8947 0.5305 179.5155 -179.4692 -0.4842 -0.8337 177.9846 -179.8645 -1.0462 3.412 -179.361 -175.2181 2.0089 -2.1713 176.5061 -179.3965 -0.7192 0.829 179.9085 -178.0299 1.0496 -0.5001 179.5919 -179.5343 0.5577 0.0174 -178.0951 179.9298 1.8173 0.2572 -178.8281 178.0651 -1.0201 55.6034 175.3777 -64.6057 -34.4137 85.3606 -154.6229 -124.3802 -4.6059 115.4106 145.5636 -94.6621 25.3545 -90.5574 165.4768 48.4294 -0.7127 -104.6785 138.2741 89.3935 -14.5723 -131.6197 179.5767 75.6109 -41.4365 73.5195 -105.8281 176.5911 -2.7565 -63.8567 116.7957 -18.1063 162.4928 135.3786 -86.7547 136.808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 582 A 547 A 948 582 3469.2762502666 50 1.00e+00 60 F Berny optimization. saddle point Step number 24 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03584 0.00021 0.00063 0.00465 0.00624 0.00744 0.00776 0.00814 0.00898 0.00979 0.01036 0.01161 0.01414 0.01426 0.01432 0.01437 0.01518 0.01581 0.01589 0.01592 0.01807 0.01910 0.01936 0.01970 0.02004 0.02024 0.02035 0.02106 0.02148 0.02388 0.02836 0.02847 0.02960 0.03022 0.03115 0.03422 0.03461 0.03607 0.03613 0.04236 0.04243 0.04319 0.04345 0.04370 0.04414 0.04789 0.05438 0.05492 0.05959 0.06576 0.07287 0.08685 0.09190 0.09267 0.09274 0.09365 0.09440 0.09578 0.09647 0.10220 0.10243 0.10264 0.10268 0.10382 0.11032 0.11451 0.11517 0.11682 0.11706 0.12091 0.13952 0.14110 0.14201 0.14368 0.16491 0.16557 0.16659 0.16725 0.16842 0.17465 0.17853 0.18458 0.19881 0.20952 0.21214 0.21289 0.21330 0.21386 0.21885 0.22104 0.22862 0.23985 0.27013 0.27240 0.27461 0.28334 0.29053 0.29270 0.30538 0.32118 0.32249 0.32425 0.33555 0.33671 0.34031 0.34129 0.34585 0.34753 0.35412 0.35845 0.36059 0.36165 0.36209 0.36371 0.36392 0.36748 0.36880 0.36896 0.36961 0.36986 0.37061 0.37107 0.37868 0.40248 0.40364 0.40829 0.41017 0.41075 0.41271 0.43070 0.43238 0.44371 0.44574 0.46219 0.46542 0.46621 0.46749 0.53605 0.54130 0.54395 0.54581 0.61377 0.92761 1.06846 R51 A92 R46 D172 D171 1 0.47264 0.37060 -0.36908 0.35150 0.29490 A94 D176 D173 D179 A100 1 2 0.00007331 0.00000001 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 2.59039 2.59049 3.89837 2.59112 2.59336 3.88989 2.60101 2.60145 3.88384 2.59505 2.59344 3.88974 2.73831 2.63434 2.57933 2.05730 2.73747 2.05716 2.63261 2.63124 2.06209 2.73750 2.57741 2.05698 2.73828 2.05704 2.63156 2.63500 2.06238 2.73084 2.58656 2.05746 2.73103 2.05755 2.63703 2.63366 2.06277 2.73773 2.57977 2.05745 2.73790 2.05742 2.63463 2.06270 3.95634 4.21966 2.08076 2.08252 2.08108 2.79201 2.29033 2.07266 2.25021 2.64060 2.60907 2.07659 2.07254 1.87952 2.20312 2.20020 1.87668 2.20133 2.20517 1.87844 2.20252 2.20166 1.87747 2.20292 2.20271 1.90475 2.18895 2.18946 1.86741 2.17526 2.24051 1.86867 2.24029 2.17422 1.90433 2.19043 2.18839 2.21185 2.03586 2.03544 2.19163 1.90579 2.18568 1.86912 2.17364 2.24040 1.86715 2.24120 2.17484 1.90602 2.18842 2.18874 2.21037 2.03703 2.03578 2.18928 1.90269 2.19115 1.87064 2.17486 2.23765 1.87028 2.23741 2.17547 1.90270 2.18855 2.19184 2.21144 2.03497 2.03677 2.18872 1.90521 2.18922 1.86807 2.17534 2.23976 1.86901 2.23944 2.17473 1.90501 2.19065 2.18752 2.21129 2.03615 2.03572 1.57077 1.56956 1.51151 1.54811 1.57012 1.55089 1.58854 1.57273 1.62864 1.59493 1.58155 1.56212 1.92732 1.91016 1.92540 1.89791 1.89995 1.90268 2.04070 1.49482 1.98650 1.84168 2.05832 1.94930 2.28699 1.82354 2.17201 1.76966 1.99340 2.02810 2.01399 3.14089 3.14033 3.05961 3.14303 3.13250 3.14379 -0.01327 3.12109 -3.12797 0.00639 0.01302 -3.12034 3.12778 -0.00557 3.12368 -0.00882 1.57282 -1.57097 0.01377 -3.11872 -1.53708 1.60231 -3.13066 -0.00267 0.01462 -3.14058 0.00466 3.14090 -3.14064 -0.00439 -0.01799 3.12217 1.49351 -1.56609 3.12797 -0.01505 -1.64372 1.57987 -3.13641 -0.00690 -0.02919 3.10031 0.00592 3.13370 -3.10131 0.02646 0.03069 -3.12000 1.58150 -1.55784 3.13170 -0.01899 -1.60067 1.54318 -3.13661 -0.00347 0.01857 -3.13149 0.00277 3.14073 3.13079 -0.01444 3.13812 -0.00204 1.62663 -1.59695 0.01257 -3.12759 -1.49892 1.56069 0.00844 -3.13738 -3.12591 0.01145 -0.00390 -3.13872 3.12931 -0.00551 -0.00039 3.13894 -3.13755 0.00178 -0.00777 3.12559 3.13597 -0.01385 -0.00525 -3.13852 -3.13729 0.01262 0.00036 -3.12550 3.13364 0.00777 -0.00043 -3.13474 3.12762 -0.00669 0.00318 -3.13740 3.13712 -0.00345 -0.00496 -3.14120 3.13567 -0.00058 0.01779 -3.12515 -3.13000 0.01025 0.00034 -3.12721 -3.13991 0.01572 0.00529 3.13825 3.13478 -0.01544 -0.00157 3.13282 -3.13413 0.00027 -0.00263 -3.13038 -3.13735 0.01808 -0.00753 3.13231 3.11800 -0.02534 -0.01680 3.13460 3.12655 -0.00523 0.00288 3.13992 3.13601 -0.01014 -0.00112 3.13733 -3.13794 0.00051 -0.00098 -3.13894 -3.13957 0.00565 0.00825 -3.14011 -3.13755 -0.00273 0.92879 3.01753 -1.17222 -0.64316 1.44557 -2.74418 -2.21213 -0.12339 1.97004 2.49770 -1.69674 0.39669 -1.52269 2.92428 0.97286 0.04768 -1.78854 2.54323 1.61823 -0.21799 -2.16941 -3.09244 1.35453 -0.59689 1.30377 -1.79968 2.92727 -0.17618 -1.16475 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0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00039 0.00039 0.00038 0.00038 0.00039 0.00038 0.00039 0.00039 0.00038 0.00038 0.00039 0.00038 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 2.59039 2.59049 3.89837 2.59111 2.59336 3.88989 2.60101 2.60145 3.88384 2.59505 2.59344 3.88975 2.73831 2.63434 2.57933 2.05730 2.73747 2.05716 2.63261 2.63124 2.06209 2.73750 2.57741 2.05698 2.73828 2.05704 2.63156 2.63500 2.06238 2.73084 2.58656 2.05746 2.73103 2.05755 2.63703 2.63366 2.06277 2.73773 2.57977 2.05745 2.73790 2.05742 2.63463 2.06270 3.95634 4.21968 2.08076 2.08252 2.08108 2.79201 2.29033 2.07266 2.25021 2.64060 2.60907 2.07659 2.07254 1.87952 2.20312 2.20020 1.87668 2.20132 2.20517 1.87844 2.20252 2.20166 1.87747 2.20291 2.20272 1.90475 2.18895 2.18946 1.86741 2.17526 2.24051 1.86867 2.24029 2.17422 1.90433 2.19043 2.18839 2.21185 2.03586 2.03544 2.19163 1.90579 2.18568 1.86912 2.17364 2.24040 1.86715 2.24120 2.17484 1.90602 2.18842 2.18873 2.21037 2.03703 2.03579 2.18928 1.90269 2.19115 1.87064 2.17486 2.23765 1.87028 2.23742 2.17547 1.90270 2.18855 2.19184 2.21145 2.03497 2.03677 2.18872 1.90521 2.18922 1.86807 2.17534 2.23976 1.86901 2.23944 2.17473 1.90501 2.19065 2.18752 2.21129 2.03615 2.03572 1.57077 1.56955 1.51152 1.54812 1.57012 1.55089 1.58853 1.57273 1.62862 1.59492 1.58155 1.56213 1.92733 1.91015 1.92540 1.89791 1.89995 1.90268 2.04071 1.49481 1.98648 1.84168 2.05833 1.94930 2.28699 1.82353 2.17201 1.76966 1.99340 2.02810 2.01399 3.14089 3.14033 3.05964 3.14303 3.13250 3.14379 -0.01326 3.12111 -3.12800 0.00637 0.01301 -3.12035 3.12780 -0.00556 3.12369 -0.00880 1.57284 -1.57096 0.01376 -3.11874 -1.53710 1.60229 -3.13066 -0.00267 0.01462 -3.14058 0.00466 3.14090 -3.14063 -0.00439 -0.01798 3.12218 1.49353 -1.56609 3.12798 -0.01505 -1.64370 1.57986 -3.13643 -0.00690 -0.02919 3.10033 0.00593 3.13371 -3.10133 0.02645 0.03068 -3.12001 1.58150 -1.55783 3.13172 -0.01897 -1.60064 1.54321 -3.13661 -0.00348 0.01858 -3.13147 0.00278 3.14074 3.13077 -0.01445 3.13809 -0.00206 1.62659 -1.59696 0.01256 -3.12759 -1.49894 1.56069 0.00844 -3.13738 -3.12592 0.01144 -0.00390 -3.13872 3.12932 -0.00550 -0.00039 3.13894 -3.13755 0.00178 -0.00777 3.12561 3.13597 -0.01383 -0.00524 -3.13852 -3.13730 0.01261 0.00036 -3.12551 3.13363 0.00777 -0.00043 -3.13474 3.12762 -0.00670 0.00317 -3.13740 3.13712 -0.00345 -0.00495 -3.14119 3.13566 -0.00058 0.01778 -3.12515 -3.13002 0.01024 0.00034 -3.12722 -3.13991 0.01571 0.00529 3.13825 3.13480 -0.01543 -0.00157 3.13282 -3.13412 0.00027 -0.00264 -3.13039 -3.13735 0.01808 -0.00754 3.13230 3.11800 -0.02535 -0.01679 3.13461 3.12656 -0.00523 0.00288 3.13991 3.13601 -0.01014 -0.00112 3.13732 -3.13793 0.00051 -0.00098 -3.13895 -3.13958 0.00564 0.00826 -3.14010 -3.13753 -0.00271 0.92918 3.01792 -1.17184 -0.64278 1.44596 -2.74380 -2.21174 -0.12300 1.97042 2.49809 -1.69636 0.39707 -1.52272 2.92425 0.97284 0.04765 -1.78856 2.54321 1.61819 -0.21802 -2.16943 -3.09247 1.35450 -0.59691 1.30375 -1.79970 2.92724 -0.17621 -1.16478 2.01496 -0.29220 2.88429 2.35126 -1.52009 2.41790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000795 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.155910e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 42 43 43 45 46 46 5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 47 48 44 45 46 49 50 1.3708 1.3708 2.0629 1.3712 1.3723 2.0584 1.3764 1.3766 2.0552 1.3732 1.3724 2.0584 1.449 1.394 1.3649 1.0887 1.4486 1.0886 1.3931 1.3924 1.0912 1.4486 1.3639 1.0885 1.449 1.0885 1.3926 1.3944 1.0914 1.4451 1.3687 1.0888 1.4452 1.0888 1.3955 1.3937 1.0916 1.4487 1.3652 1.0888 1.4488 1.0887 1.3942 1.0915 2.0936 2.2329 1.1011 1.102 1.1013 1.4775 1.212 1.0968 1.1908 1.3973 1.3807 1.0989 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 37 43 43 47 42 42 44 43 45 45 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 43 43 43 45 46 46 46 8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 47 48 47 48 48 44 45 45 46 49 50 50 107.6885 126.2294 126.0624 107.5261 126.1267 126.3469 107.6268 126.195 126.146 107.571 126.2179 126.2061 109.134 125.4179 125.4467 106.9948 124.633 128.3716 107.067 128.3593 124.5736 109.1098 125.5026 125.3858 126.7297 116.6463 116.6224 125.571 109.194 125.2301 107.0927 124.5405 128.3652 106.9797 128.4111 124.6092 109.2068 125.3872 125.4053 126.6451 116.713 116.6418 125.4364 109.0159 125.5437 107.1799 124.6101 128.2079 107.1591 128.1944 124.6451 109.0169 125.3949 125.583 126.7065 116.5951 116.6984 125.4045 109.1605 125.433 107.0327 124.638 128.3287 107.0865 128.3106 124.6027 109.149 125.5149 125.3357 126.6977 116.663 116.6382 89.9985 89.929 86.6029 88.7001 89.9612 88.8594 91.0164 90.1106 93.3142 91.3828 90.6161 89.503 110.4275 109.4443 110.3172 108.7423 108.8593 109.0158 116.9234 85.6467 113.8179 105.5203 117.9331 111.6869 131.035 104.4809 124.4472 101.394 114.2134 116.2014 115.393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 A107 A108 1 2 38 1 2 37 37 37 37 37 3 4 42 3 4 2 1 1 2 1 -1 -1 -1 -2 -2 179.9597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9275 175.303 180.0822 179.4788 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 3 3 3 4 4 4 37 37 47 47 48 48 42 44 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 43 43 45 45 5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 45 45 46 46 6 24 6 24 7 9 7 9 2 4 38 42 2 4 38 42 9 11 9 11 12 14 12 14 1 3 38 42 1 3 38 42 14 16 14 16 17 19 17 19 2 4 38 42 2 4 38 42 19 21 19 21 22 24 22 24 1 3 38 42 1 3 38 42 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 43 47 48 43 47 48 43 47 48 43 47 48 44 45 44 45 44 45 46 46 49 50 -0.7602 178.8255 -179.2198 0.3659 0.7459 -178.7821 179.2087 -0.3193 178.9735 -0.5053 90.1161 -90.0097 0.7891 -178.6897 -88.0683 91.8059 -179.3739 -0.1531 0.8376 -179.9417 0.2667 179.9603 -179.9453 -0.2517 -1.0306 178.8872 85.5716 -89.7305 179.2196 -0.8626 -94.1781 90.5197 -179.7029 -0.3953 -1.6727 177.6349 0.3392 179.5477 -177.6922 1.5163 1.7584 -178.7629 90.6136 -89.2574 179.4334 -1.0879 -91.7114 88.4176 -179.7143 -0.199 1.0637 -179.421 0.1588 179.9505 179.381 -0.8274 179.8007 -0.1167 93.1989 -91.4986 0.72 -179.1975 -85.8819 89.4207 0.4838 -179.7584 -179.1017 0.6561 -0.2233 -179.8354 179.2962 -0.3159 -0.0226 179.8478 -179.7684 0.102 -0.4454 179.0832 179.678 -0.7933 -0.3007 -179.8241 -179.7536 0.723 0.0208 -179.0782 179.5443 0.4453 -0.0245 -179.6076 179.1995 -0.3835 0.182 -179.7595 179.744 -0.1976 -0.2839 -179.9774 179.6604 -0.0331 1.019 -179.0578 -179.336 0.5871 0.0193 -179.1761 -179.9038 0.9007 0.303 179.8085 179.6096 -0.8848 -0.0902 179.4976 -179.5723 0.0155 -0.151 -179.3576 -179.7572 1.0362 -0.4314 179.468 178.6485 -1.4521 -0.9625 179.5994 179.1382 -0.2999 0.1649 179.9039 179.6801 -0.581 -0.0643 179.7555 -179.7905 0.0293 -0.0562 -179.8483 -179.8843 0.3236 0.4727 -179.9151 -179.7686 -0.1564 53.2156 172.8915 -67.1635 -36.8506 82.8253 -157.2297 -126.7456 -7.0697 112.8752 143.1079 -97.2162 22.7288 -87.2435 167.549 55.7408 2.7319 -102.4756 145.7162 92.7176 -12.4899 -124.2981 -177.1838 77.6087 -34.1995 74.7005 -103.114 167.72 -10.0945 -66.7355 115.45 -16.7425 165.2565 134.7179 -87.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568.4993999999999 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5.717287 5.056679 5.766654 5.776581 5.079385 5.749421 5.742758 5.059665 5.742376 5.722805 5.017105 2.232948 4.322920 4.794336 4.842192 4.802726 0.000000 3.725505 3.031412 3.863308 4.439167 4.669334 5.435781 5.105819 4.020854 3.917973 3.490588 4.226465 4.252784 3.544337 4.028480 4.167681 5.255389 5.583068 4.808272 5.367173 5.228640 6.323004 6.297388 5.177902 5.263506 6.362701 5.792518 4.683753 4.992922 5.038740 4.798077 5.945240 6.510902 6.296187 7.195754 7.150887 6.185329 3.186947 5.159091 5.394238 5.635843 5.823370 1.477468 0.000000 3.808162 3.229215 4.797626 5.215176 4.758185 5.218108 4.656298 3.694210 3.409613 3.192381 3.811652 4.148890 3.816561 4.613863 5.023809 6.215196 6.653153 5.862672 6.424494 6.170575 7.214776 7.017942 5.790228 5.599321 6.135284 5.156793 3.955181 4.367298 4.943259 5.319761 6.846576 7.619497 7.394701 8.147182 7.797686 6.456286 3.810734 5.591035 5.604031 6.175846 6.270959 2.431226 1.190758 0.000000 4.914014 3.628638 3.808804 5.057737 5.890244 6.771324 6.460846 5.295270 5.048717 4.322795 4.757545 4.392461 3.645170 3.701224 3.782547 4.596856 5.031715 4.592179 5.341946 5.542614 6.717345 6.953279 5.995800 6.330473 7.702181 7.151089 5.807998 5.574826 4.944198 4.256230 5.128927 5.883193 6.141511 7.454868 7.873332 7.280039 3.882086 5.811961 6.152159 6.053365 6.553792 2.273322 1.397346 2.291907 0.000000 5.021180 4.144570 3.326412 4.379651 5.817894 6.898981 6.851022 5.726015 5.752736 5.094119 5.739425 5.302941 4.259898 4.001401 3.576453 4.126944 4.213618 3.734779 4.304504 4.588261 5.693589 6.094430 5.358568 5.949697 7.765167 7.679595 6.643278 6.654316 5.890578 4.641098 4.793577 4.940835 4.991378 6.321921 7.025923 6.871180 3.725075 5.696520 6.266433 5.872101 6.295301 2.080835 2.149668 3.295346 1.380661 0.000000 3.868720 3.392973 2.373179 3.022747 4.630991 5.830752 5.897770 4.767576 4.991598 4.449179 5.362140 5.058375 3.829474 3.697146 3.090647 3.879663 3.781441 2.884283 3.309515 3.379576 4.557776 4.887521 4.058734 4.698978 6.705381 6.820587 5.987299 6.338796 5.821208 4.579379 4.772049 4.612992 4.175223 5.308296 5.862779 5.669150 2.458481 4.446213 5.095547 4.707235 4.960253 1.211993 2.147123 3.300753 2.170441 1.382066 0.000000 3.137266 4.001536 3.870395 2.981960 3.495382 4.517365 4.772373 4.008075 4.619134 4.621446 5.778542 5.915909 4.896176 5.205326 4.796249 5.728809 5.522993 4.385197 4.336202 3.760010 4.518405 4.329460 3.379485 3.589153 5.253717 5.684023 5.519217 6.589913 6.829145 6.162189 6.655352 6.300795 5.205799 5.405039 5.088020 4.399528 2.857812 4.850876 5.363081 5.480012 5.114280 1.096804 2.214520 2.957669 3.061862 2.669272 1.911639 0.000000 5.573438 4.357733 2.939552 4.557583 6.422780 7.602246 7.563171 6.348408 6.307225 5.478179 6.019170 5.356591 4.218288 3.605631 2.970150 3.210169 3.308016 3.137474 3.902144 4.513015 5.700547 6.321185 5.698286 6.468318 8.495150 8.424994 7.238779 6.997798 5.828742 4.128286 3.820253 3.982306 4.474785 6.215769 7.312663 7.426177 3.947555 5.705143 6.356073 5.673162 6.339921 2.850176 3.042016 4.180156 2.087650 1.098886 1.803951 3.521365 0.000000 5.544170 5.098980 4.219484 4.759307 6.142031 7.186332 7.263991 6.289048 6.460419 5.961513 6.667528 6.324438 5.322624 5.096217 4.600393 5.017846 4.913127 4.410843 4.712056 4.878798 5.768477 6.133194 5.553190 6.140220 7.952005 8.090468 7.319557 7.531333 6.918528 5.717579 5.675152 5.490279 5.272738 6.318969 6.968552 6.950661 4.472819 6.498196 7.107780 6.743117 6.978701 2.552952 2.700327 3.744608 2.108604 1.096740 2.055733 2.707197 1.855807 0.000000 C24H19IrN4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568.4993999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7124,2.0127,-.1329;1.7787,.5718,-.5919;.3424,-1.9536,-.4722;-2.1512,-.5173,-.0289;-1.9773,2.5005,.0698;-1.927,3.9481,.1119;-.6241,4.3077,-.0786;.1355,3.0846,-.2385;1.5068,3.0115,-.4728;2.2632,1.8538,-.6353;3.6939,1.8149,-.8593;4.0504,.5014,-.9472;2.8397,-.2776,-.7821;2.7655,-1.668,-.8057;1.6148,-2.4425,-.6628;1.5675,-3.8868,-.6745;.2598,-4.2499,-.4966;-.5078,-3.0318,-.3719;-1.8858,-2.958,-.1652;-2.6448,-1.7987,-.0156;-4.0782,-1.754,.19;-4.4264,-.4381,.2941;-3.2099,.3364,.1548;-3.1294,1.7274,.2046;-2.7906,4.593,.2647;-.1977,5.3087,-.1129;2.0452,3.959,-.5274;4.3316,2.6942,-.9304;5.0404,.0786,-1.1083;3.7031,-2.2069,-.9522;2.4332,-4.5328,-.8112;-.161,-5.2534,-.4582;-2.4243,-3.9063,-.1173;-4.7236,-2.6293,.2414;-5.4163,-.012,.4488;-4.0658,2.2666,.3591;-.1845,.0256,-.3013;-.5059,.2433,-2.3586;.0729,1.0942,-2.75;-.1843,-.6732,-2.8791;-1.5743,.4157,-2.5625;.1167,-.0293,1.9106;1.4489,.3635,2.4143;1.9625,1.433,2.5149;2.0714,-.8456,2.7356;.9916,-1.7048,2.7808;.1607,-1.2336,1.7819;-.7631,.285,2.4853;1.154,-2.6604,2.2633;.4672,-1.7734,3.7416; 0.1921606 0.1879340 0.1249144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 77. CalDSu exits because no D1Ps are significant. 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 1.96D-01 1.27D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 6.63D-02 5.33D-02. 147 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 6.51D-04 4.88D-03. 147 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 3.36D-06 3.87D-04. 147 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 1.47D-08 1.55D-05. 146 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 2.61D-11 5.09D-07. 62 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 3.08D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 943 with 153 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 1071.138 8.815 1119.986 -69.578 -17.577 483.155 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 77 6 1 1 1 6 6 8 8 6 1 1 1 1 -0.001684040 0.000894101 0.000960338 0.001194437 0.000072341 0.000197134 -0.002209705 0.001952959 0.000824782 0.000837550 -0.000472219 0.002221548 -0.000216736 0.001376381 0.000129072 -0.000006628 -0.000035851 -0.000008419 0.000820503 -0.000046461 -0.000223885 -0.000686015 0.000411017 -0.000315643 0.000486042 0.000110595 -0.000043839 -0.000126753 0.000334348 0.000111811 -0.000175557 0.000000095 -0.000107961 -0.000127134 -0.000162656 -0.000080477 -0.000485938 0.000579496 -0.000124356 0.000046664 -0.000853503 -0.000353489 0.000888636 0.000293946 0.002841144 -0.000528069 -0.000100891 0.000503332 0.000254203 0.000274346 0.000004174 -0.001101862 -0.001674503 -0.000203155 0.000946218 0.000366794 -0.000688355 -0.000678707 -0.000115285 0.000265140 0.000299195 0.000518663 -0.000569142 0.000038168 -0.000754151 -0.000181690 -0.001000337 -0.000963708 0.001668257 -0.000309103 -0.000355704 0.000477580 -0.000067818 0.000115700 -0.000113266 -0.000002525 -0.000061275 0.000055620 -0.000015040 -0.000041757 -0.000000680 -0.000019112 -0.000028131 0.000017019 -0.000027762 -0.000020761 0.000007077 -0.000060687 -0.000034864 0.000009046 -0.000033222 0.000023424 0.000010415 -0.000043514 0.000003930 0.000036379 -0.000011125 0.000041931 0.000079369 -0.000028409 0.000036794 0.000062434 -0.000055940 -0.000091787 -0.000120863 -0.000197839 0.000056495 -0.000475336 0.001365192 -0.008527605 0.007170829 -0.001552798 0.003508956 -0.000630713 0.000112717 -0.000112919 -0.000390806 0.000005258 -0.000211134 0.000997081 -0.000125864 -0.000015501 0.000277617 0.028755763 0.010732894 -0.014127047 -0.009760386 0.001192474 0.006041890 0.001085493 -0.003072094 -0.003178260 0.002493876 -0.008601430 0.001328803 -0.001053151 0.034046605 -0.015372503 0.003247814 -0.007863731 0.002035976 -0.019607792 -0.002284462 0.003328917 0.013206649 -0.013468349 -0.005505761 -0.014084809 -0.006973553 0.011152860 0.034046605 0.005291852 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -1399.05031283 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT94190.200S 2025-04-28T22:45:12.000 Mulliken charges with hydrogens summed into heavy atoms: 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 37 38 42 43 44 45 46 N N N N C C C C C C C C C C C C C C C C C C C C Ir C C C O O C -0.294130 -0.302488 -0.305909 -0.298126 0.162118 -0.031633 -0.022725 0.169373 -0.072444 0.178576 -0.016039 -0.026859 0.166285 -0.091442 0.153378 -0.031733 -0.033650 0.149758 -0.106566 0.159957 -0.032170 -0.029626 0.158464 -0.100018 0.313404 0.072259 -0.016945 0.283425 -0.175420 -0.289738 0.310666 -0.00000 -19.19680 -19.13362 -14.34942 -14.34525 -14.34386 -14.34330 -10.32533 -10.31213 -10.24162 -10.22611 -10.22520 -10.22367 -10.22268 -10.22136 -10.22135 -10.21957 -10.21878 -10.20230 -10.20063 -10.19986 -10.19709 -10.19604 -10.19548 -10.19210 -10.19155 -10.18890 -10.18835 -10.18762 -10.18708 -10.13881 -3.69873 -2.03721 -2.03391 -2.02800 -1.12016 -1.03694 -0.96575 -0.95552 -0.95360 -0.94721 -0.81242 -0.78603 -0.78528 -0.77789 -0.76846 -0.76345 -0.76020 -0.75861 -0.73707 -0.72135 -0.71310 -0.65300 -0.65218 -0.62946 -0.59554 -0.57820 -0.57710 -0.57494 -0.57382 -0.56998 -0.55398 -0.55113 -0.54234 -0.53038 -0.52863 -0.52471 -0.52187 -0.50103 -0.49949 -0.49881 -0.45203 -0.44688 -0.44627 -0.43846 -0.43249 -0.42947 -0.42879 -0.42799 -0.42667 -0.42057 -0.41848 -0.41299 -0.40381 -0.40172 -0.39806 -0.39792 -0.39220 -0.38726 -0.38158 -0.37982 -0.37107 -0.37041 -0.36208 -0.36050 -0.35787 -0.33204 -0.32457 -0.32208 -0.31968 -0.29892 -0.28820 -0.28610 -0.28142 -0.27818 -0.27430 -0.25817 -0.24414 -0.23456 -0.20862 -0.20542 -0.20283 -0.19604 -0.08767 -0.08518 -0.07985 -0.03042 -0.00295 0.02987 0.03775 0.04901 0.05573 0.05829 0.05968 0.06834 0.06984 0.07183 0.07314 0.08887 0.08945 0.09766 0.09813 0.10287 0.10532 0.10597 0.10957 0.11895 0.12275 0.12596 0.12778 0.12808 0.13232 0.14220 0.14266 0.15244 0.15828 0.16473 0.17194 0.18362 0.18546 0.20238 0.21873 0.22058 0.22273 0.22724 0.22999 0.23804 0.23830 0.24892 0.25838 0.26057 0.28381 0.28606 0.30078 0.30235 0.30917 0.31848 0.32656 0.33179 0.33651 0.34014 0.34744 0.35616 0.36426 0.36601 0.37402 0.37708 0.38599 0.39572 0.39609 0.39753 0.40391 0.41444 0.41840 0.41943 0.42129 0.42505 0.42902 0.43187 0.43554 0.44056 0.44447 0.44866 0.46137 0.46653 0.47150 0.47245 0.47773 0.48245 0.48769 0.48959 0.49100 0.49447 0.49594 0.49757 0.50167 0.50958 0.51087 0.51347 0.51548 0.52370 0.53425 0.54945 0.55768 0.56361 0.56996 0.57490 0.57842 0.58129 0.59901 0.60726 0.61496 0.62146 0.62446 0.63141 0.63205 0.63800 0.63908 0.64115 0.64583 0.64783 0.65053 0.65272 0.65813 0.65975 0.66990 0.67384 0.67418 0.67708 0.68126 0.68586 0.68714 0.69159 0.69775 0.70454 0.70543 0.71156 0.71442 0.71632 0.72257 0.72660 0.72980 0.73376 0.73898 0.74456 0.74511 0.75039 0.75326 0.75467 0.75704 0.76006 0.77154 0.78356 0.79084 0.79538 0.80013 0.80851 0.82058 0.83573 0.84364 0.84836 0.86552 0.87642 0.87783 0.89335 0.89704 0.90601 0.91213 0.92699 0.94416 0.95759 0.97573 0.97985 0.99987 1.00828 1.01838 1.03016 1.03646 1.04139 1.04798 1.07045 1.07789 1.08497 1.08886 1.10458 1.10957 1.11408 1.12646 1.13222 1.13618 1.15286 1.15634 1.16037 1.16388 1.17329 1.18467 1.18768 1.19251 1.19508 1.20027 1.20759 1.21847 1.22584 1.23435 1.23712 1.24306 1.25149 1.26239 1.26855 1.27520 1.27891 1.28930 1.29197 1.29849 1.30072 1.30313 1.30497 1.31273 1.31729 1.32910 1.33966 1.34462 1.35263 1.35511 1.36362 1.36474 1.36884 1.38524 1.38600 1.39510 1.40870 1.41267 1.42461 1.43153 1.43912 1.44859 1.45839 1.48456 1.48971 1.49533 1.52060 1.52907 1.56948 1.57072 1.59305 1.60873 1.60989 1.61594 1.61873 1.62828 1.63373 1.64166 1.64260 1.64642 1.64837 1.65963 1.66236 1.67771 1.68098 1.69155 1.70005 1.70498 1.71184 1.72203 1.72434 1.73119 1.75371 1.75797 1.76738 1.77468 1.78012 1.78284 1.78551 1.78908 1.79202 1.79907 1.80151 1.80346 1.80985 1.81479 1.81618 1.82237 1.83725 1.84227 1.84727 1.85673 1.87866 1.90586 1.91090 1.91410 1.91788 1.92082 1.92282 1.92800 1.92880 1.93468 1.94380 1.94695 1.95037 1.96661 1.97134 1.97986 1.98423 1.99407 2.00181 2.01788 2.02759 2.03005 2.03499 2.03923 2.04151 2.04428 2.04792 2.05317 2.06327 2.06907 2.07826 2.09044 2.09728 2.10729 2.11738 2.12467 2.12780 2.13368 2.13497 2.14227 2.15307 2.17070 2.17175 2.17385 2.18024 2.18912 2.19220 2.19531 2.20469 2.22361 2.24146 2.24919 2.25163 2.25570 2.25725 2.30210 2.31131 2.31708 2.32002 2.32367 2.32881 2.35838 2.36179 2.36429 2.37363 2.37571 2.37980 2.38195 2.39747 2.43659 2.44494 2.45190 2.49512 2.49802 2.50795 2.52429 2.54166 2.54446 2.54910 2.55423 2.55657 2.57358 2.59808 2.59876 2.60694 2.61849 2.63066 2.63285 2.63658 2.66051 2.66576 2.66623 2.68982 2.69097 2.69238 2.69463 2.69877 2.70148 2.70516 2.70813 2.71141 2.71369 2.71742 2.72126 2.73141 2.73626 2.75629 2.76015 2.76319 2.76909 2.77084 2.78945 2.81831 2.85012 2.85687 2.86729 2.88768 2.90047 2.93196 2.96373 2.97625 2.98364 2.99174 3.00687 3.01536 3.03601 3.04032 3.06140 3.08046 3.08270 3.08747 3.11280 3.11450 3.18111 3.23135 3.23434 3.24443 3.26012 3.31771 3.32818 3.39399 3.42694 3.43140 3.43404 3.49970 3.50566 3.52935 3.53096 3.61565 3.66568 57.24058 357.52850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C O O C H H H H -0.290705 -0.301189 -0.318074 -0.296593 0.163483 -0.003136 0.002795 0.168583 -0.041746 0.172383 0.009185 0.002214 0.166752 -0.053957 0.141106 -0.006377 -0.007241 0.141386 -0.068165 0.158979 -0.004291 -0.001101 0.155606 -0.064151 -0.026980 -0.025099 -0.032907 -0.024809 -0.027086 -0.034047 -0.024365 -0.025564 -0.035403 -0.027330 -0.026118 -0.033942 0.269497 -0.041461 0.038619 0.030978 0.034652 -0.267450 0.307733 -0.165417 -0.284536 0.159453 0.162418 0.116820 0.084920 0.071679 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 37 38 42 43 44 45 46 N N N N C C C C C C C C C C C C C C C C C C C C Ir C C C O O C -0.290705 -0.301189 -0.318074 -0.296593 0.163483 -0.030116 -0.022304 0.168583 -0.074654 0.172383 -0.015624 -0.024871 0.166752 -0.088004 0.141106 -0.030741 -0.032805 0.141386 -0.103568 0.158979 -0.031621 -0.027219 0.155606 -0.098093 0.269497 0.062788 0.011788 0.307733 -0.165417 -0.284536 0.316051 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 1063.102 -3.374 1120.528 -77.104 -8.147 404.174 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3507 -2.6277 2.4072 3.8110 -183.2090 -174.2754 -200.0531 -3.6578 -11.1022 -8.3785 2.6368 11.5704 -14.2073 -3.6578 -11.1022 -8.3785 -26.4921 1.5675 22.1783 -3.8953 1.0112 -30.9269 -14.4505 -26.1692 -7.2177 -12.5619 -5207.8977 -5059.2996 -1772.6466 -42.6775 -106.2913 36.9548 -21.9377 23.8795 -77.2216 -1683.7663 -1363.1915 -1292.0318 3.5322 -30.9360 -31.0552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1399.0503128 4.777E-9 1.425E-6 6.5247309,7.3211041,-13.845835,-0.8068104,3.5006095,-7.2245851 C01 [X(C24H19Ir1N4O2)] -0.2085939 -1.3081523 0.7023521 0.|0.|0.|0.|0.|0. 0.000000583 -0.000000066 -0.000001787 0.000001465 0.000000083 -0.000000039 -0.000000789 -0.000000710 0.000000661 -0.000001491 0.000000525 0.000000833 0.000001076 0.000001584 -0.000001446 0.000001745 0.000001700 -0.000002236 0.000002132 0.000001579 -0.000002093 0.000001985 0.000000870 -0.000001415 0.000001984 -0.000000096 -0.000000712 0.000001875 -0.000000838 -0.000000970 0.000001553 -0.000000932 0.000000101 0.000001458 -0.000001732 0.000000787 0.000000181 -0.000001441 0.000000592 0.000000292 -0.000001376 0.000000752 -0.000000775 -0.000001356 0.000002304 -0.000001372 -0.000002024 0.000002138 -0.000001813 -0.000001404 0.000002237 -0.000001457 -0.000000824 0.000001367 -0.000001772 0.000000025 0.000000675 -0.000000978 0.000000828 0.000000336 -0.000001412 0.000000874 0.000000001 -0.000000873 0.000001409 -0.000000937 -0.000000224 0.000001211 -0.000000828 0.000000520 0.000000942 -0.000001369 0.000001956 0.000002431 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.161,1.5491,-.9453;1.673,1.6624,-.2756;1.8708,-1.2186,-.6171;-.9568,-1.3342,-1.3019;-2.4596,1.2906,-1.3002;-3.2037,2.5338,-1.3177;-2.3297,3.5267,-.9808;-1.0429,2.9013,-.7535;.1288,3.5699,-.406;1.3794,2.9987,-.1858;2.5745,3.7244,.1934;3.5749,2.8071,.3273;3.0029,1.5101,.0268;3.6916,.3,.0484;3.1712,-.9592,-.2481;3.9046,-2.2035,-.2019;3.0335,-3.1995,-.552;1.7563,-2.5762,-.8144;.5893,-3.2428,-1.1898;-.6594,-2.6693,-1.4229;-1.8528,-3.3882,-1.8202;-2.8542,-2.4676,-1.9361;-2.2848,-1.1759,-1.6096;-2.9788,.0332,-1.6048;-4.2609,2.6187,-1.5632;-2.522,4.5944,-.8915;.0578,4.6523,-.287;2.6214,4.8018,.3413;4.6139,2.9753,.6049;4.7467,.3409,.3242;4.9579,-2.2911,.0593;3.2298,-4.2672,-.6351;.6632,-4.3246,-1.315;-1.9005,-4.4626,-1.9896;-3.8924,-2.6317,-2.2198;-4.0361,-.0083,-1.8728;.3569,.162,-.7796;.7586,.545,-2.7983;.8944,1.6249,-2.965;1.6824,.0221,-3.0942;-.0722,.1894,-3.4277;-.2038,-.1204,1.3632;.4179,.7937,2.3435;.2057,1.9397,2.5877;1.4143,.0269,2.9532;1.0289,-1.2512,2.6009;.5156,-1.0952,1.3272;-1.2544,-.3974,1.5134;1.8509,-1.8878,2.2452;.3093,-1.7412,3.2678; Gaussian 16 GINC-EXP-7-07 YUMCAO Title Card Required ES64L-G16RevC.01 144 C1[X(C24H19IrN4O2)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568.4993999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.161,1.5491,-.9453;1.673,1.6624,-.2756;1.8708,-1.2186,-.6171;-.9568,-1.3342,-1.3019;-2.4596,1.2906,-1.3002;-3.2037,2.5338,-1.3177;-2.3297,3.5267,-.9808;-1.0429,2.9013,-.7535;.1288,3.5699,-.406;1.3794,2.9987,-.1858;2.5745,3.7244,.1934;3.5749,2.8071,.3273;3.0029,1.5101,.0268;3.6916,.3,.0484;3.1712,-.9592,-.2481;3.9046,-2.2035,-.2019;3.0335,-3.1995,-.552;1.7563,-2.5762,-.8144;.5893,-3.2428,-1.1898;-.6594,-2.6693,-1.4229;-1.8528,-3.3882,-1.8202;-2.8542,-2.4676,-1.9361;-2.2848,-1.1759,-1.6096;-2.9788,.0332,-1.6048;-4.2609,2.6187,-1.5632;-2.522,4.5944,-.8915;.0578,4.6523,-.287;2.6214,4.8018,.3413;4.6139,2.9753,.6049;4.7467,.3409,.3242;4.9579,-2.2911,.0593;3.2298,-4.2672,-.6351;.6632,-4.3246,-1.315;-1.9005,-4.4626,-1.9896;-3.8924,-2.6317,-2.2198;-4.0361,-.0083,-1.8728;.3569,.162,-.7796;.7586,.545,-2.7983;.8944,1.6249,-2.965;1.6824,.0221,-3.0942;-.0722,.1894,-3.4277;-.2038,-.1204,1.3632;.4179,.7937,2.3435;.2057,1.9397,2.5877;1.4143,.0269,2.9532;1.0289,-1.2512,2.6009;.5156,-1.0952,1.3272;-1.2544,-.3974,1.5134;1.8509,-1.8878,2.2452;.3093,-1.7412,3.2678; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 42 43 43 45 46 46 5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 47 48 44 45 46 49 50 1.3708 1.3708 2.0629 1.3712 1.3723 2.0584 1.3764 1.3766 2.0552 1.3732 1.3724 2.0584 1.449 1.394 1.3649 1.0887 1.4486 1.0886 1.3931 1.3924 1.0912 1.4486 1.3639 1.0885 1.449 1.0885 1.3926 1.3944 1.0914 1.4451 1.3687 1.0888 1.4452 1.0888 1.3955 1.3937 1.0916 1.4487 1.3652 1.0888 1.4488 1.0887 1.3942 1.0915 2.0936 2.2329 1.1011 1.102 1.1013 1.4775 1.212 1.0968 1.1908 1.3973 1.3807 1.0989 1.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 37 43 43 47 42 42 44 43 45 45 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 43 43 43 45 46 46 46 8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 47 48 47 48 48 44 45 45 46 49 50 50 107.6885 126.2294 126.0624 107.5261 126.1267 126.3469 107.6268 126.195 126.146 107.571 126.2179 126.2061 109.134 125.4179 125.4467 106.9948 124.633 128.3716 107.067 128.3593 124.5736 109.1098 125.5026 125.3858 126.7297 116.6463 116.6224 125.571 109.194 125.2301 107.0927 124.5405 128.3652 106.9797 128.4111 124.6092 109.2068 125.3872 125.4053 126.6451 116.713 116.6418 125.4364 109.0159 125.5437 107.1799 124.6101 128.2079 107.1591 128.1944 124.6451 109.0169 125.3949 125.583 126.7065 116.5951 116.6984 125.4045 109.1605 125.433 107.0327 124.638 128.3287 107.0865 128.3106 124.6027 109.149 125.5149 125.3357 126.6977 116.663 116.6382 89.9985 89.929 86.6029 88.7001 89.9612 88.8594 91.0164 90.1106 93.3142 91.3828 90.6161 89.503 110.4275 109.4443 110.3172 108.7423 108.8593 109.0158 116.9234 85.6467 113.8179 105.5203 117.9331 111.6869 131.035 104.4809 124.4472 101.394 114.2134 116.2014 115.393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A104 A105 A106 A107 A108 A109 1 2 38 1 2 38 37 37 37 37 37 37 3 4 42 3 4 42 2 1 1 2 1 1 -1 -1 -1 -2 -2 -2 179.9597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9275 175.303 180.0822 179.4788 180.1258 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 3 3 3 4 4 4 37 37 47 47 48 48 42 44 43 43 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 43 43 45 45 46 5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 45 45 46 46 49 6 24 6 24 7 9 7 9 2 4 38 42 2 4 38 42 9 11 9 11 12 14 12 14 1 3 38 42 1 3 38 42 14 16 14 16 17 19 17 19 2 4 38 42 2 4 38 42 19 21 19 21 22 24 22 24 1 3 38 42 1 3 38 42 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 43 47 48 43 47 48 43 47 48 43 47 48 44 45 44 45 44 45 46 46 49 50 50 -0.7602 178.8255 -179.2198 0.3659 0.7459 -178.7821 179.2087 -0.3193 178.9735 -0.5053 90.1161 -90.0097 0.7891 -178.6897 -88.0683 91.8059 -179.3739 -0.1531 0.8376 -179.9417 0.2667 179.9603 -179.9453 -0.2517 -1.0306 178.8872 85.5716 -89.7305 179.2196 -0.8626 -94.1781 90.5197 -179.7029 -0.3953 -1.6727 177.6349 0.3392 179.5477 -177.6922 1.5163 1.7584 -178.7629 90.6136 -89.2574 179.4334 -1.0879 -91.7114 88.4176 -179.7143 -0.199 1.0637 -179.421 0.1588 179.9505 179.381 -0.8274 179.8007 -0.1167 93.1989 -91.4986 0.72 -179.1975 -85.8819 89.4207 0.4838 -179.7584 -179.1017 0.6561 -0.2233 -179.8354 179.2962 -0.3159 -0.0226 179.8478 -179.7684 0.102 -0.4454 179.0832 179.678 -0.7933 -0.3007 -179.8241 -179.7536 0.723 0.0208 -179.0782 179.5443 0.4453 -0.0245 -179.6076 179.1995 -0.3835 0.182 -179.7595 179.744 -0.1976 -0.2839 -179.9774 179.6604 -0.0331 1.019 -179.0578 -179.336 0.5871 0.0193 -179.1761 -179.9038 0.9007 0.303 179.8085 179.6096 -0.8848 -0.0902 179.4976 -179.5723 0.0155 -0.151 -179.3576 -179.7572 1.0362 -0.4314 179.468 178.6485 -1.4521 -0.9625 179.5994 179.1382 -0.2999 0.1649 179.9039 179.6801 -0.581 -0.0643 179.7555 -179.7905 0.0293 -0.0562 -179.8483 -179.8843 0.3236 0.4727 -179.9151 -179.7686 -0.1564 53.2156 172.8915 -67.1635 -36.8506 82.8253 -157.2297 -126.7456 -7.0697 112.8752 143.1079 -97.2162 22.7288 -87.2435 167.549 55.7408 2.7319 -102.4756 145.7162 92.7176 -12.4899 -124.2981 -177.1838 77.6087 -34.1995 74.7005 -103.114 167.72 -10.0945 -66.7355 115.45 -16.7425 165.2565 134.7179 -87.0947 138.5349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05050 0.00018 0.00064 0.00469 0.00692 0.00734 0.00751 0.00839 0.00884 0.00976 0.00980 0.01161 0.01413 0.01425 0.01430 0.01435 0.01519 0.01580 0.01590 0.01593 0.01804 0.01908 0.01967 0.01972 0.02011 0.02024 0.02058 0.02100 0.02147 0.02412 0.02839 0.02849 0.02969 0.03113 0.03224 0.03416 0.03484 0.03778 0.04098 0.04233 0.04246 0.04326 0.04346 0.04385 0.04413 0.04910 0.05333 0.05616 0.05761 0.06565 0.07262 0.08659 0.09258 0.09283 0.09309 0.09367 0.09443 0.09563 0.09669 0.10223 0.10245 0.10266 0.10273 0.10564 0.11051 0.11508 0.11519 0.11693 0.11714 0.12096 0.13960 0.14126 0.14210 0.14341 0.15728 0.16475 0.16566 0.16585 0.16664 0.16715 0.17917 0.18515 0.19147 0.19898 0.20962 0.21229 0.21310 0.21330 0.21408 0.21898 0.22103 0.24798 0.27015 0.27159 0.27200 0.27548 0.28779 0.29022 0.30525 0.32080 0.32284 0.33429 0.33543 0.33912 0.33972 0.34040 0.34589 0.34767 0.34858 0.35314 0.35395 0.35887 0.35974 0.36057 0.36160 0.36183 0.36372 0.36399 0.36746 0.36889 0.36893 0.36967 0.36978 0.37078 0.37103 0.37897 0.40219 0.40315 0.40976 0.43049 0.43090 0.44363 0.44424 0.46216 0.46383 0.46547 0.46654 0.53442 0.54196 0.54408 0.54612 0.62644 0.95788 1.25755 A92 R51 D172 R46 D171 1 -0.41306 -0.40797 -0.39510 0.32204 -0.31554 A94 D176 A100 D173 A96 Angle between quadratic step and forces= 82.74 degrees. 1 2 0.00007488 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 2.59039 2.59049 3.89837 2.59112 2.59336 3.88989 2.60101 2.60145 3.88384 2.59505 2.59344 3.88974 2.73831 2.63434 2.57933 2.05730 2.73747 2.05716 2.63261 2.63124 2.06209 2.73750 2.57741 2.05698 2.73828 2.05704 2.63156 2.63500 2.06238 2.73084 2.58656 2.05746 2.73103 2.05755 2.63703 2.63366 2.06277 2.73773 2.57977 2.05745 2.73790 2.05742 2.63463 2.06270 3.95634 4.21966 2.08076 2.08252 2.08108 2.79201 2.29033 2.07266 2.25021 2.64060 2.60907 2.07659 2.07254 1.87952 2.20312 2.20020 1.87668 2.20133 2.20517 1.87844 2.20252 2.20166 1.87747 2.20292 2.20271 1.90475 2.18895 2.18946 1.86741 2.17526 2.24051 1.86867 2.24029 2.17422 1.90433 2.19043 2.18839 2.21185 2.03586 2.03544 2.19163 1.90579 2.18568 1.86912 2.17364 2.24040 1.86715 2.24120 2.17484 1.90602 2.18842 2.18874 2.21037 2.03703 2.03578 2.18928 1.90269 2.19115 1.87064 2.17486 2.23765 1.87028 2.23741 2.17547 1.90270 2.18855 2.19184 2.21144 2.03497 2.03677 2.18872 1.90521 2.18922 1.86807 2.17534 2.23976 1.86901 2.23944 2.17473 1.90501 2.19065 2.18752 2.21129 2.03615 2.03572 1.57077 1.56956 1.51151 1.54811 1.57012 1.55089 1.58854 1.57273 1.62864 1.59493 1.58155 1.56212 1.92732 1.91016 1.92540 1.89791 1.89995 1.90268 2.04070 1.49482 1.98650 1.84168 2.05832 1.94930 2.28699 1.82354 2.17201 1.76966 1.99340 2.02810 2.01399 3.14089 3.14033 3.05961 3.14303 3.13250 3.14379 -0.01327 3.12109 -3.12797 0.00639 0.01302 -3.12034 3.12778 -0.00557 3.12368 -0.00882 1.57282 -1.57097 0.01377 -3.11872 -1.53708 1.60231 -3.13066 -0.00267 0.01462 -3.14058 0.00466 3.14090 -3.14064 -0.00439 -0.01799 3.12217 1.49351 -1.56609 3.12797 -0.01505 -1.64372 1.57987 -3.13641 -0.00690 -0.02919 3.10031 0.00592 3.13370 -3.10131 0.02646 0.03069 -3.12000 1.58150 -1.55784 3.13170 -0.01899 -1.60067 1.54318 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-0.01326 3.12110 -3.12799 0.00637 0.01301 -3.12035 3.12780 -0.00556 3.12369 -0.00881 1.57284 -1.57096 0.01376 -3.11874 -1.53709 1.60229 -3.13066 -0.00267 0.01462 -3.14059 0.00465 3.14089 -3.14063 -0.00439 -0.01798 3.12218 1.49354 -1.56609 3.12797 -0.01506 -1.64370 1.57986 -3.13643 -0.00690 -0.02921 3.10031 0.00593 3.13371 -3.10132 0.02646 0.03070 -3.12000 1.58151 -1.55782 3.13172 -0.01897 -1.60066 1.54320 -3.13660 -0.00347 0.01858 -3.13147 0.00277 3.14073 3.13077 -0.01445 3.13809 -0.00206 1.62659 -1.59696 0.01256 -3.12759 -1.49894 1.56069 0.00844 -3.13738 -3.12592 0.01145 -0.00390 -3.13872 3.12931 -0.00550 -0.00039 3.13894 -3.13755 0.00178 -0.00777 3.12560 3.13597 -0.01384 -0.00524 -3.13852 -3.13730 0.01261 0.00036 -3.12550 3.13363 0.00777 -0.00043 -3.13474 3.12761 -0.00670 0.00317 -3.13739 3.13712 -0.00345 -0.00495 -3.14119 3.13567 -0.00057 0.01778 -3.12515 -3.13002 0.01024 0.00035 -3.12722 -3.13991 0.01571 0.00529 3.13825 3.13480 -0.01543 -0.00157 3.13282 -3.13412 0.00027 -0.00264 -3.13039 -3.13735 0.01808 -0.00754 3.13230 3.11799 -0.02535 -0.01680 3.13461 3.12655 -0.00523 0.00288 3.13991 3.13601 -0.01014 -0.00112 3.13733 -3.13793 0.00051 -0.00098 -3.13895 -3.13958 0.00564 0.00826 -3.14010 -3.13754 -0.00272 0.92900 3.01774 -1.17202 -0.64296 1.44578 -2.74398 -2.21192 -0.12318 1.97025 2.49791 -1.69654 0.39689 -1.52282 2.92415 0.97274 0.04755 -1.78866 2.54311 1.61809 -0.21812 -2.16953 -3.09257 1.35441 -0.59701 1.30377 -1.79968 2.92725 -0.17619 -1.16476 2.01498 -0.29221 2.88427 2.35127 -1.52007 2.41791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000552 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.535861e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 37 37 38 38 38 42 42 42 43 43 45 46 46 5 8 37 10 13 37 15 18 37 20 23 37 6 24 7 25 8 26 9 10 27 11 12 28 13 29 14 15 30 16 17 31 18 32 19 20 33 21 22 34 23 35 24 36 38 42 39 40 41 43 47 48 44 45 46 49 50 1.3708 1.3708 2.0629 1.3712 1.3723 2.0584 1.3764 1.3766 2.0552 1.3732 1.3724 2.0584 1.449 1.394 1.3649 1.0887 1.4486 1.0886 1.3931 1.3924 1.0912 1.4486 1.3639 1.0885 1.449 1.0885 1.3926 1.3944 1.0914 1.4451 1.3687 1.0888 1.4452 1.0888 1.3955 1.3937 1.0916 1.4487 1.3652 1.0888 1.4488 1.0887 1.3942 1.0915 2.0936 2.2329 1.1011 1.102 1.1013 1.4775 1.212 1.0968 1.1908 1.3973 1.3807 1.0989 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 7 8 8 10 2 2 9 10 10 12 11 11 13 2 2 12 13 13 15 3 3 14 15 15 17 16 16 18 3 3 17 18 18 20 4 4 19 20 20 22 21 21 23 4 4 22 5 5 23 1 1 1 1 2 2 2 3 3 3 4 4 37 37 37 39 39 40 37 37 37 43 43 47 42 42 44 43 45 45 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 43 43 43 45 46 46 46 8 37 37 13 37 37 18 37 37 23 37 37 6 24 24 7 25 25 8 26 26 7 9 9 10 27 27 9 11 11 12 28 28 13 29 29 12 14 14 15 30 30 14 16 16 17 31 31 18 32 32 17 19 19 20 33 33 19 21 21 22 34 34 23 35 35 22 24 24 23 36 36 2 4 38 42 3 38 42 4 38 42 38 42 39 40 41 40 41 41 43 47 48 47 48 48 44 45 45 46 49 50 50 107.6885 126.2294 126.0624 107.5261 126.1267 126.3469 107.6268 126.195 126.146 107.571 126.2179 126.2061 109.134 125.4179 125.4467 106.9948 124.633 128.3716 107.067 128.3593 124.5736 109.1098 125.5026 125.3858 126.7297 116.6463 116.6224 125.571 109.194 125.2301 107.0927 124.5405 128.3652 106.9797 128.4111 124.6092 109.2068 125.3872 125.4053 126.6451 116.713 116.6418 125.4364 109.0159 125.5437 107.1799 124.6101 128.2079 107.1591 128.1944 124.6451 109.0169 125.3949 125.583 126.7065 116.5951 116.6984 125.4045 109.1605 125.433 107.0327 124.638 128.3287 107.0865 128.3106 124.6027 109.149 125.5149 125.3357 126.6977 116.663 116.6382 89.9985 89.929 86.6029 88.7001 89.9612 88.8594 91.0164 90.1106 93.3142 91.3828 90.6161 89.503 110.4275 109.4443 110.3172 108.7423 108.8593 109.0158 116.9234 85.6467 113.8179 105.5203 117.9331 111.6869 131.035 104.4809 124.4472 101.394 114.2134 116.2014 115.393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 A107 A108 1 2 38 1 2 37 37 37 37 37 3 4 42 3 4 2 1 1 2 1 -1 -1 -1 -2 -2 179.9597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9275 175.303 180.0822 179.4788 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 8 8 37 37 5 5 37 37 5 5 5 5 8 8 8 8 13 13 37 37 10 10 37 37 10 10 10 10 13 13 13 13 18 18 37 37 15 15 37 37 15 15 15 15 18 18 18 18 23 23 37 37 20 20 37 37 20 20 20 20 23 23 23 23 1 1 24 24 1 1 6 6 5 5 25 25 6 6 26 26 1 1 7 7 8 8 27 27 2 2 9 9 10 10 28 28 11 11 29 29 2 2 12 12 13 13 30 30 3 3 14 14 15 15 31 31 16 16 32 32 3 3 17 17 18 18 33 33 4 4 19 19 20 20 34 34 21 21 35 35 4 4 22 22 1 1 1 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 3 3 3 4 4 4 37 37 47 47 48 48 42 44 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 43 43 45 45 5 5 5 5 8 8 8 8 37 37 37 37 37 37 37 37 10 10 10 10 13 13 13 13 37 37 37 37 37 37 37 37 15 15 15 15 18 18 18 18 37 37 37 37 37 37 37 37 20 20 20 20 23 23 23 23 37 37 37 37 37 37 37 37 6 6 6 6 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 45 45 46 46 6 24 6 24 7 9 7 9 2 4 38 42 2 4 38 42 9 11 9 11 12 14 12 14 1 3 38 42 1 3 38 42 14 16 14 16 17 19 17 19 2 4 38 42 2 4 38 42 19 21 19 21 22 24 22 24 1 3 38 42 1 3 38 42 7 25 7 25 23 36 23 36 8 26 8 26 1 9 1 9 10 27 10 27 2 11 2 11 12 28 12 28 13 29 13 29 2 14 2 14 15 30 15 30 3 16 3 16 17 31 17 31 18 32 18 32 3 19 3 19 20 33 20 33 4 21 4 21 22 34 22 34 23 35 23 35 4 24 4 24 5 36 5 36 39 40 41 39 40 41 39 40 41 39 40 41 43 47 48 43 47 48 43 47 48 43 47 48 44 45 44 45 44 45 46 46 49 50 -0.7602 178.8255 -179.2198 0.3659 0.7459 -178.7821 179.2087 -0.3193 178.9735 -0.5053 90.1161 -90.0097 0.7891 -178.6897 -88.0683 91.8059 -179.3739 -0.1531 0.8376 -179.9417 0.2667 179.9603 -179.9453 -0.2517 -1.0306 178.8872 85.5716 -89.7305 179.2196 -0.8626 -94.1781 90.5197 -179.7029 -0.3953 -1.6727 177.6349 0.3392 179.5477 -177.6922 1.5163 1.7584 -178.7629 90.6136 -89.2574 179.4334 -1.0879 -91.7114 88.4176 -179.7143 -0.199 1.0637 -179.421 0.1588 179.9505 179.381 -0.8274 179.8007 -0.1167 93.1989 -91.4986 0.72 -179.1975 -85.8819 89.4207 0.4838 -179.7584 -179.1017 0.6561 -0.2233 -179.8354 179.2962 -0.3159 -0.0226 179.8478 -179.7684 0.102 -0.4454 179.0832 179.678 -0.7933 -0.3007 -179.8241 -179.7536 0.723 0.0208 -179.0782 179.5443 0.4453 -0.0245 -179.6076 179.1995 -0.3835 0.182 -179.7595 179.744 -0.1976 -0.2839 -179.9774 179.6604 -0.0331 1.019 -179.0578 -179.336 0.5871 0.0193 -179.1761 -179.9038 0.9007 0.303 179.8085 179.6096 -0.8848 -0.0902 179.4976 -179.5723 0.0155 -0.151 -179.3576 -179.7572 1.0362 -0.4314 179.468 178.6485 -1.4521 -0.9625 179.5994 179.1382 -0.2999 0.1649 179.9039 179.6801 -0.581 -0.0643 179.7555 -179.7905 0.0293 -0.0562 -179.8483 -179.8843 0.3236 0.4727 -179.9151 -179.7686 -0.1564 53.2156 172.8915 -67.1635 -36.8506 82.8253 -157.2297 -126.7456 -7.0697 112.8752 143.1079 -97.2162 22.7288 -87.2435 167.549 55.7408 2.7319 -102.4756 145.7162 92.7176 -12.4899 -124.2981 -177.1838 77.6087 -34.1995 74.7005 -103.114 167.72 -10.0945 -66.7355 115.45 -16.7425 165.2565 134.7179 -87.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 582 A 547 A 547 948 582 112 112 3483.1923607251 50 50 50 1.00e+00 60 F 0.000000 2.914212 0.000000 4.118169 2.907827 0.000000 2.912391 4.116761 2.911565 0.000000 1.370773 4.273830 5.051150 3.024503 0.000000 2.298023 5.062305 6.349914 4.473291 1.449050 0.000000 2.297357 4.471475 6.347701 5.061183 2.262511 1.364925 0.000000 1.370828 3.023152 5.047928 4.271675 2.213613 2.263203 1.448608 0.000000 2.457242 2.457648 5.099825 5.102025 3.562928 3.606937 2.525171 1.393115 0.000000 3.021922 1.371160 4.267656 5.047491 4.347112 4.743635 3.829921 2.489908 1.392393 0.000000 4.470152 2.298837 5.058146 6.347776 5.787541 6.089967 5.046643 3.828806 2.522775 1.448625 0.000000 5.062717 2.300312 4.472365 6.351412 6.431449 6.980692 6.090432 4.743595 3.604894 2.262786 1.363907 0.000000 4.276031 1.372347 3.023576 5.053125 5.625597 6.432497 5.789476 4.348901 3.562335 2.212856 2.261473 1.449035 0.000000 5.108372 2.456819 2.462579 5.108904 6.374689 7.375711 6.908445 5.461295 4.857177 3.561480 3.604929 2.525282 1.392559 0.000000 5.054240 3.019595 1.376396 4.276778 6.154139 7.347381 7.135771 5.737384 5.458337 4.345032 4.742037 3.831338 2.490266 1.394382 0.000000 6.347824 4.464348 2.297594 5.059502 7.342834 8.614807 8.503391 7.130304 6.901449 5.782702 6.088112 5.049229 3.828346 2.524948 1.445097 0.000000 6.348038 5.056192 2.297879 4.468097 7.134007 8.506451 8.613289 7.340134 7.367698 6.425564 6.979001 6.094720 4.745150 3.611090 2.265006 1.368748 0.000000 5.054266 4.273443 1.376629 3.023398 5.741180 7.139112 7.346259 6.151591 6.370983 5.622852 6.432881 5.795727 4.354228 3.572397 2.221962 2.264785 1.445196 0.000000 5.107396 5.105943 2.463279 2.458797 5.464338 6.911759 7.374929 6.372155 6.873061 6.370937 7.375355 6.914986 5.467712 4.869176 3.573208 3.612143 2.526431 1.395454 0.000000 4.274919 5.051700 3.025845 1.373241 4.351620 5.792896 6.432402 5.623806 6.370496 6.149309 7.345060 7.140308 5.742971 5.469246 4.356359 4.747407 3.831035 2.492891 1.393674 0.000000 5.061701 6.350179 4.474345 2.300130 4.746510 6.094903 6.981913 6.430499 7.371669 7.342419 8.616497 8.511973 7.140209 6.916266 5.797572 6.096743 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4.392461 3.645170 3.701224 3.782547 4.596856 5.031715 4.592179 5.341946 5.542614 6.717345 6.953279 5.995800 6.330473 7.702181 7.151089 5.807998 5.574826 4.944198 4.256230 5.128927 5.883193 6.141511 7.454868 7.873332 7.280039 3.882086 5.811961 6.152159 6.053365 6.553792 2.273322 1.397346 2.291907 0.000000 5.021180 4.144570 3.326412 4.379651 5.817894 6.898981 6.851022 5.726015 5.752736 5.094119 5.739425 5.302941 4.259898 4.001401 3.576453 4.126944 4.213618 3.734779 4.304504 4.588261 5.693589 6.094430 5.358568 5.949697 7.765167 7.679595 6.643278 6.654316 5.890578 4.641098 4.793577 4.940835 4.991378 6.321921 7.025923 6.871180 3.725075 5.696520 6.266433 5.872101 6.295301 2.080835 2.149668 3.295346 1.380661 0.000000 3.868720 3.392973 2.373179 3.022747 4.630991 5.830752 5.897770 4.767576 4.991598 4.449179 5.362140 5.058375 3.829474 3.697146 3.090647 3.879663 3.781441 2.884283 3.309515 3.379576 4.557776 4.887521 4.058734 4.698978 6.705381 6.820587 5.987299 6.338796 5.821208 4.579379 4.772049 4.612992 4.175223 5.308296 5.862779 5.669150 2.458481 4.446213 5.095547 4.707235 4.960253 1.211993 2.147123 3.300753 2.170441 1.382066 0.000000 3.137266 4.001536 3.870395 2.981960 3.495382 4.517365 4.772373 4.008075 4.619134 4.621446 5.778542 5.915909 4.896176 5.205326 4.796249 5.728809 5.522993 4.385197 4.336202 3.760010 4.518405 4.329460 3.379485 3.589153 5.253717 5.684023 5.519217 6.589913 6.829145 6.162189 6.655352 6.300795 5.205799 5.405039 5.088020 4.399528 2.857812 4.850876 5.363081 5.480012 5.114280 1.096804 2.214520 2.957669 3.061862 2.669272 1.911639 0.000000 5.573438 4.357733 2.939552 4.557583 6.422780 7.602246 7.563171 6.348408 6.307225 5.478179 6.019170 5.356591 4.218288 3.605631 2.970150 3.210169 3.308016 3.137474 3.902144 4.513015 5.700547 6.321185 5.698286 6.468318 8.495150 8.424994 7.238779 6.997798 5.828742 4.128286 3.820253 3.982306 4.474785 6.215769 7.312663 7.426177 3.947555 5.705143 6.356073 5.673162 6.339921 2.850176 3.042016 4.180156 2.087650 1.098886 1.803951 3.521365 0.000000 5.544170 5.098980 4.219484 4.759307 6.142031 7.186332 7.263991 6.289048 6.460419 5.961513 6.667528 6.324438 5.322624 5.096217 4.600393 5.017846 4.913127 4.410843 4.712056 4.878798 5.768477 6.133194 5.553190 6.140220 7.952005 8.090468 7.319557 7.531333 6.918528 5.717579 5.675152 5.490279 5.272738 6.318969 6.968552 6.950661 4.472819 6.498196 7.107780 6.743117 6.978701 2.552952 2.700327 3.744608 2.108604 1.096740 2.055733 2.707197 1.855807 0.000000 C24H19IrN4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568.4993999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;38;42;43;46;37;1;2;3;4;44;45;25;26;27;28;29;30;31;32;33;34;35;36;39;40;41;47;48;49;50/rA:50nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0IrC0H0H0H0C0C0O0O0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7124,2.0127,-.1329;1.7787,.5718,-.5919;.3424,-1.9536,-.4722;-2.1512,-.5173,-.0289;-1.9773,2.5005,.0698;-1.927,3.9481,.1119;-.6241,4.3077,-.0786;.1355,3.0846,-.2385;1.5068,3.0115,-.4728;2.2632,1.8538,-.6353;3.6939,1.8149,-.8593;4.0504,.5014,-.9472;2.8397,-.2776,-.7821;2.7655,-1.668,-.8057;1.6148,-2.4425,-.6628;1.5675,-3.8868,-.6745;.2598,-4.2499,-.4966;-.5078,-3.0318,-.3719;-1.8858,-2.958,-.1652;-2.6448,-1.7987,-.0156;-4.0782,-1.754,.19;-4.4264,-.4381,.2941;-3.2099,.3364,.1548;-3.1294,1.7274,.2046;-2.7906,4.593,.2647;-.1977,5.3087,-.1129;2.0452,3.959,-.5274;4.3316,2.6942,-.9304;5.0404,.0786,-1.1083;3.7031,-2.2069,-.9522;2.4332,-4.5328,-.8112;-.161,-5.2534,-.4582;-2.4243,-3.9063,-.1173;-4.7236,-2.6293,.2414;-5.4163,-.012,.4488;-4.0658,2.2666,.3591;-.1845,.0256,-.3013;-.5059,.2433,-2.3586;.0729,1.0942,-2.75;-.1843,-.6732,-2.8791;-1.5743,.4157,-2.5625;.1167,-.0293,1.9106;1.4489,.3635,2.4143;1.9625,1.433,2.5149;2.0714,-.8456,2.7356;.9916,-1.7048,2.7808;.1607,-1.2336,1.7819;-.7631,.285,2.4853;1.154,-2.6604,2.2633;.4672,-1.7734,3.7416; 0.1921606 0.1879340 0.1249144 1 -1399.05031283 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 77. CalDSu exits because no D1Ps are significant. 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 1.70D+03 2.43D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 5.40D+02 3.75D+00. 150 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 5.85D+00 2.92D-01. 150 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 2.82D-02 1.59D-02. 150 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 6.45D-05 8.11D-04. 148 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 1.02D-07 2.38D-05. 55 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 1.08D-10 7.63D-07. 3 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 9.66D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 956 with 153 vectors. Isotropic polarizability for W= 0.000000 383.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT27046.900S 2025-04-28T22:59:33.000 -19.19680 -19.13362 -14.34942 -14.34525 -14.34386 -14.34330 -10.32533 -10.31213 -10.24162 -10.22611 -10.22520 -10.22367 -10.22268 -10.22136 -10.22135 -10.21957 -10.21878 -10.20230 -10.20063 -10.19986 -10.19709 -10.19604 -10.19548 -10.19210 -10.19155 -10.18890 -10.18835 -10.18762 -10.18708 -10.13881 -3.69873 -2.03721 -2.03391 -2.02800 -1.12016 -1.03694 -0.96575 -0.95552 -0.95360 -0.94721 -0.81242 -0.78603 -0.78528 -0.77789 -0.76846 -0.76345 -0.76020 -0.75861 -0.73707 -0.72135 -0.71310 -0.65300 -0.65218 -0.62946 -0.59554 -0.57820 -0.57710 -0.57494 -0.57382 -0.56998 -0.55398 -0.55113 -0.54234 -0.53038 -0.52863 -0.52471 -0.52187 -0.50103 -0.49949 -0.49881 -0.45203 -0.44688 -0.44627 -0.43846 -0.43249 -0.42947 -0.42879 -0.42799 -0.42667 -0.42057 -0.41848 -0.41299 -0.40381 -0.40172 -0.39806 -0.39792 -0.39220 -0.38726 -0.38158 -0.37982 -0.37107 -0.37041 -0.36208 -0.36050 -0.35787 -0.33204 -0.32457 -0.32208 -0.31968 -0.29892 -0.28820 -0.28610 -0.28142 -0.27818 -0.27430 -0.25817 -0.24414 -0.23456 -0.20862 -0.20542 -0.20283 -0.19604 -0.08767 -0.08518 -0.07985 -0.03042 -0.00295 0.02987 0.03775 0.04901 0.05573 0.05829 0.05968 0.06834 0.06984 0.07183 0.07314 0.08887 0.08945 0.09766 0.09813 0.10287 0.10532 0.10597 0.10957 0.11895 0.12275 0.12596 0.12778 0.12808 0.13232 0.14220 0.14266 0.15244 0.15828 0.16473 0.17194 0.18362 0.18546 0.20238 0.21873 0.22058 0.22273 0.22724 0.22999 0.23804 0.23830 0.24892 0.25838 0.26057 0.28381 0.28606 0.30078 0.30235 0.30917 0.31848 0.32656 0.33179 0.33651 0.34014 0.34744 0.35616 0.36426 0.36601 0.37402 0.37708 0.38599 0.39572 0.39609 0.39753 0.40391 0.41444 0.41840 0.41943 0.42129 0.42505 0.42902 0.43187 0.43554 0.44056 0.44447 0.44866 0.46137 0.46653 0.47150 0.47245 0.47773 0.48245 0.48769 0.48959 0.49100 0.49447 0.49594 0.49757 0.50167 0.50958 0.51087 0.51347 0.51548 0.52370 0.53425 0.54945 0.55768 0.56361 0.56996 0.57490 0.57842 0.58129 0.59901 0.60726 0.61496 0.62146 0.62446 0.63141 0.63205 0.63800 0.63908 0.64115 0.64583 0.64783 0.65053 0.65272 0.65813 0.65975 0.66990 0.67384 0.67418 0.67708 0.68126 0.68586 0.68714 0.69159 0.69775 0.70454 0.70543 0.71156 0.71442 0.71632 0.72257 0.72660 0.72980 0.73376 0.73898 0.74456 0.74511 0.75039 0.75326 0.75467 0.75704 0.76006 0.77154 0.78356 0.79084 0.79538 0.80013 0.80851 0.82058 0.83573 0.84364 0.84836 0.86552 0.87642 0.87783 0.89335 0.89704 0.90601 0.91213 0.92699 0.94416 0.95759 0.97573 0.97985 0.99987 1.00828 1.01838 1.03016 1.03646 1.04139 1.04798 1.07045 1.07789 1.08497 1.08886 1.10458 1.10957 1.11408 1.12646 1.13222 1.13618 1.15286 1.15634 1.16037 1.16388 1.17329 1.18467 1.18768 1.19251 1.19508 1.20027 1.20759 1.21847 1.22584 1.23435 1.23712 1.24306 1.25149 1.26239 1.26855 1.27520 1.27891 1.28930 1.29197 1.29849 1.30072 1.30313 1.30497 1.31273 1.31729 1.32910 1.33966 1.34462 1.35263 1.35511 1.36362 1.36474 1.36884 1.38524 1.38600 1.39510 1.40870 1.41267 1.42461 1.43153 1.43912 1.44859 1.45839 1.48456 1.48971 1.49533 1.52060 1.52907 1.56948 1.57072 1.59305 1.60873 1.60989 1.61594 1.61873 1.62828 1.63373 1.64166 1.64260 1.64642 1.64837 1.65963 1.66236 1.67771 1.68098 1.69155 1.70005 1.70498 1.71184 1.72203 1.72434 1.73119 1.75371 1.75797 1.76738 1.77468 1.78012 1.78284 1.78551 1.78908 1.79202 1.79907 1.80151 1.80346 1.80985 1.81479 1.81618 1.82237 1.83725 1.84227 1.84727 1.85673 1.87866 1.90586 1.91090 1.91410 1.91788 1.92082 1.92282 1.92800 1.92880 1.93468 1.94380 1.94695 1.95037 1.96661 1.97134 1.97986 1.98423 1.99407 2.00181 2.01788 2.02759 2.03005 2.03499 2.03923 2.04151 2.04428 2.04792 2.05317 2.06327 2.06907 2.07826 2.09044 2.09728 2.10729 2.11738 2.12467 2.12780 2.13368 2.13497 2.14227 2.15307 2.17070 2.17175 2.17385 2.18024 2.18912 2.19220 2.19531 2.20469 2.22361 2.24146 2.24919 2.25163 2.25570 2.25725 2.30210 2.31131 2.31708 2.32002 2.32367 2.32881 2.35838 2.36179 2.36429 2.37363 2.37571 2.37980 2.38195 2.39747 2.43659 2.44494 2.45190 2.49512 2.49802 2.50795 2.52429 2.54166 2.54446 2.54910 2.55423 2.55657 2.57358 2.59808 2.59876 2.60694 2.61849 2.63066 2.63285 2.63658 2.66051 2.66576 2.66623 2.68982 2.69097 2.69238 2.69463 2.69877 2.70148 2.70516 2.70813 2.71141 2.71369 2.71742 2.72126 2.73141 2.73626 2.75629 2.76015 2.76319 2.76909 2.77084 2.78945 2.81831 2.85012 2.85687 2.86729 2.88768 2.90047 2.93196 2.96373 2.97625 2.98364 2.99174 3.00687 3.01536 3.03601 3.04032 3.06140 3.08046 3.08270 3.08747 3.11280 3.11450 3.18111 3.23135 3.23434 3.24443 3.26012 3.31771 3.32818 3.39399 3.42694 3.43140 3.43404 3.49970 3.50566 3.52935 3.53096 3.61565 3.66568 57.24059 357.52850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H Ir C H H H C C O O C H H H H -0.290705 -0.301189 -0.318074 -0.296593 0.163483 -0.003136 0.002795 0.168582 -0.041747 0.172382 0.009185 0.002215 0.166751 -0.053957 0.141106 -0.006377 -0.007241 0.141386 -0.068165 0.158978 -0.004292 -0.001100 0.155606 -0.064150 -0.026980 -0.025099 -0.032907 -0.024809 -0.027086 -0.034046 -0.024365 -0.025564 -0.035403 -0.027330 -0.026118 -0.033942 0.269499 -0.041460 0.038619 0.030978 0.034652 -0.267451 0.307733 -0.165417 -0.284536 0.159452 0.162418 0.116820 0.084920 0.071679 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 37 38 42 43 44 45 46 N N N N C C C C C C C C C C C C C C C C C C C C Ir C C C O O C -0.290705 -0.301189 -0.318074 -0.296593 0.163483 -0.030116 -0.022305 0.168582 -0.074654 0.172382 -0.015624 -0.024871 0.166751 -0.088004 0.141106 -0.030741 -0.032805 0.141386 -0.103568 0.158978 -0.031622 -0.027219 0.155606 -0.098092 0.269499 0.062788 0.011787 0.307733 -0.165417 -0.284536 0.316051 -0.00000 459.208 -1.666 470.987 -24.924 -4.321 219.907 1063.102 -3.374 1120.527 -77.104 -8.147 404.174 -687.5878 -2.2694 -0.0005 -0.0005 -0.0004 1.1445 5.9821 17.6262 54.2545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -687.5878 17.5720 54.2519 59.3413 62.9400 69.7629 70.9083 78.2897 112.2488 132.4588 158.1857 163.5880 175.1409 184.2163 214.7533 216.9192 242.5406 251.7475 274.8345 284.1011 285.5355 292.1530 296.0882 327.3754 342.9973 378.0077 390.5890 390.9408 407.2666 411.5911 411.6885 427.9541 442.5556 443.1129 443.4924 487.7613 511.9052 536.8170 556.0321 661.3010 682.7158 683.3676 690.3228 698.3214 708.1829 723.8509 724.9129 731.3948 738.7181 739.9446 761.0880 762.8993 765.7827 770.9204 795.0918 799.5899 799.9502 808.2790 819.2094 821.0487 823.1099 837.2177 837.4540 852.0886 870.3536 880.1377 887.8567 888.3128 895.6790 931.9988 936.0904 937.4895 940.0213 982.4423 1028.4471 1034.2655 1041.3019 1042.9970 1044.0290 1045.8337 1058.9479 1060.5253 1065.5339 1075.0056 1075.7939 1081.1864 1083.3487 1094.7712 1150.0869 1169.8231 1174.2104 1183.5198 1183.9638 1214.6388 1222.6433 1230.5595 1244.9320 1291.8749 1293.9708 1347.2129 1351.5655 1359.0810 1365.8425 1375.8797 1397.0940 1411.3536 1427.2263 1435.2149 1436.7385 1437.8494 1444.3004 1487.8482 1494.5170 1500.2971 1503.1892 1535.9336 1543.7440 1587.3151 1591.4485 1609.9812 1621.6331 1628.6731 1644.0933 1673.8845 1926.2185 2223.5698 3011.7354 3086.0646 3110.9721 3115.7531 3165.3076 3194.2548 3195.2150 3195.7602 3196.9291 3199.3839 3228.5399 3228.7708 3230.3100 3231.5051 3247.0544 3247.7213 3249.2527 3250.4822 1.6444 7.6114 5.3360 5.5442 4.3264 1.1776 5.4572 5.4843 7.0148 4.2282 4.3938 4.9492 3.5514 4.2928 3.9184 7.4945 10.0682 8.2085 5.7309 5.0674 4.9970 8.2999 4.8501 6.7239 3.5871 4.2482 6.5641 6.5317 7.7692 5.6015 5.5943 4.1446 4.4962 3.8443 3.8130 3.7953 3.2944 2.1598 3.6890 2.7712 2.9846 3.0200 2.6050 4.6004 3.1787 2.5941 2.5571 1.8246 6.3376 3.5236 4.2850 4.2006 3.9604 1.9561 1.9656 1.8677 1.9164 1.9403 6.7206 6.0623 6.3054 2.8815 1.5167 1.2319 4.2843 1.3192 1.4344 1.4233 1.5355 1.3600 1.3959 1.3988 1.4304 1.4680 1.5735 2.4354 6.0040 6.0747 3.0492 3.5316 1.3693 1.3943 1.1970 2.1211 2.0995 1.6743 4.7429 2.2073 2.0184 1.3899 1.5580 1.6767 1.6713 1.8940 1.8561 2.3862 1.2050 2.7869 2.6425 3.6076 3.8621 1.1460 2.9913 2.0351 5.2240 10.4700 3.1682 3.1125 1.4685 1.2339 1.5821 1.1581 5.2859 6.7944 6.3315 6.7617 5.6258 6.8461 6.7238 6.9493 6.8182 6.9825 7.0423 7.8341 12.4877 1.0710 1.0293 1.0500 1.1055 1.1057 1.0893 1.0904 1.0904 1.1215 1.0905 1.0906 1.0902 1.0902 1.0902 1.0902 1.1064 1.1068 1.1069 1.1070 0.4580 0.0014 0.0093 0.0115 0.0101 0.0034 0.0162 0.0198 0.0521 0.0437 0.0648 0.0780 0.0642 0.0858 0.1065 0.2078 0.3490 0.3065 0.2550 0.2410 0.2400 0.4174 0.2505 0.4246 0.2486 0.3576 0.5900 0.5882 0.7593 0.5591 0.5586 0.4472 0.5188 0.4447 0.4419 0.5320 0.5086 0.3667 0.6720 0.7140 0.8196 0.8309 0.7314 1.3218 0.9393 0.8008 0.7917 0.5751 2.0377 1.1367 1.4624 1.4404 1.3684 0.6850 0.7321 0.7036 0.7225 0.7469 2.6574 2.4078 2.5170 1.1900 0.6267 0.5270 1.9122 0.6021 0.6662 0.6617 0.7258 0.6960 0.7207 0.7244 0.7447 0.8348 0.9806 1.5349 3.8357 3.8935 1.9582 2.2759 0.9047 0.9239 0.8007 1.4442 1.4316 1.1532 3.2797 1.5587 1.5730 1.1207 1.2656 1.3837 1.3803 1.6464 1.6347 2.1290 1.1003 2.7404 2.6068 3.8578 4.1567 1.2472 3.2879 2.2698 6.0077 12.2877 3.8024 3.7773 1.7860 1.5030 1.9445 1.5105 6.9561 9.0106 8.4292 9.3984 7.8992 10.1630 10.0334 10.6129 10.5639 10.9126 11.2155 12.9327 27.2987 3.1200 5.5006 5.8919 6.3038 6.3245 6.4300 6.5550 6.5591 6.7483 6.5669 6.5772 6.6955 6.6960 6.7027 6.7078 6.8728 6.8783 6.8852 6.8914 27.5190 1.8560 0.3873 0.8248 0.1549 0.0821 1.2564 3.1414 0.2379 0.3690 0.0236 0.2072 0.0265 3.7879 0.5504 0.1124 1.5120 3.3664 1.0685 2.2287 0.3334 0.3500 0.0007 0.0400 0.6645 5.3133 0.0428 0.0632 0.0684 6.6637 6.2709 0.0279 0.0087 0.0394 0.0239 0.0013 3.7638 46.0948 32.4417 3.9869 0.0915 0.0230 0.0029 0.0569 0.0201 0.6784 0.4974 58.5974 1.2268 2.7963 13.0080 12.5957 2.3283 17.4670 15.5123 1.8982 0.7088 0.0466 1.1000 5.4286 3.8256 3.9826 12.8621 0.4930 18.0292 0.2476 8.0353 0.8262 69.3486 0.0044 0.0230 0.0310 0.0393 9.2879 46.2335 0.1050 50.0714 52.0022 10.0870 0.5299 57.3188 51.8972 1.4158 30.2231 31.8151 0.6171 0.3760 4.3626 37.8369 6.5511 0.0975 3.4616 3.2802 0.1746 0.9066 99.5620 12.6312 0.6382 0.0213 25.0867 22.5453 20.9602 3.1825 0.2619 0.4528 0.4846 1.7309 0.2321 1.4407 1.9099 0.4376 11.2354 7.6009 5.8131 8.3835 0.2771 0.1175 21.0677 23.4464 0.3126 1.0457 0.5431 0.2004 0.0155 229.8998 9.0106 53.6068 2.8354 12.9738 10.4813 0.1721 3.4066 3.8752 3.3588 2.7975 2.9431 0.6122 0.9979 0.9350 0.7272 5.1853 6.6793 6.2306 5.7470 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 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