Gaussian 16 GINC-EXP-1-15 YUMCAO Title Card Required ES64L-G16RevC.01 5-Sep-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,modredundant,noeigen,gdiis,maxstep=15,recalc=30,tight) 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:-.2268,-1.9608,-.3907;-1.759,.4976,-.5583;.6694,2.0362,-.1654;2.1933,-.4182,.0348;.6617,-3.0014,-.2787;-.0382,-4.2538,-.4741;-1.3458,-3.9498,-.7241;-1.461,-2.5067,-.6804;-2.6373,-1.7837,-.8754;-2.7818,-.399,-.7975;-4.0217,.3267,-.9652;-3.7277,1.6554,-.8365;-2.3049,1.7572,-.5975;-1.5953,2.9475,-.4451;-.224,3.0752,-.2517;.4853,4.3319,-.1085;1.8029,4.0273,.0637;1.9112,2.5815,.0318;3.0914,1.8613,.1968;3.2191,.4751,.2068;4.4597,-.2492,.4045;4.16,-1.5779,.3469;2.7329,-1.6796,.1095;2.0281,-2.8709,-.0345;.4294,-5.2363,-.4326;-2.1703,-4.6307,-.9297;-3.5384,-2.3609,-1.0911;-4.9877,-.1349,-1.1638;-4.4052,2.5049,-.9061;-2.1727,3.8724,-.4967;.0157,5.3137,-.1381;2.6414,4.7069,.2069;4.0046,2.4406,.3452;5.4293,.2189,.5667;4.8317,-2.4285,.45;2.6049,-3.7949,.0363;.2265,.0449,-.2842;.5435,.0625,-2.3298;-.2826,.5762,-2.8491;1.4807,.5948,-2.5624;.6206,-.9625,-2.729;-1.8955,-1.3124,2.4105;-2.5275,-.066,2.2364;-3.044,.939,2.346;-.0814,.2044,1.9322;-.3233,-.8269,2.7171;-1.8428,-1.8452,1.4489;-2.4506,-1.9051,3.161;.2552,-1.7621,2.5396;-.3104,-.6025,3.8077; g16 Output=ir_truncated_ts2_r_2.log mem=64GB nprocshared=32 # opt=(ts,modredundant,noeigen,gdiis,maxstep=15,recalc=30,tight) freq 1/5=1,7=10,8=15,10=4,11=1,18=120,19=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=1,7=10,8=15,10=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=1,7=10,8=15,11=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 Add virtual bond connecting atoms O45 and Ir37 Dist= 4.24D+00. Add virtual bond connecting atoms H47 and C8 Dist= 4.27D+00. The following ModRedundant input section has been read: B 43 45 B B 42 46 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 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 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 47 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 45 39 40 41 43 46 47 48 44 45 46 49 50 1.3729 1.3803 2.0591 1.381 1.3733 2.0548 1.3729 1.3705 2.0434 1.3711 1.374 2.0456 1.4479 1.3941 1.3656 1.0888 1.4484 1.0888 1.3944 2.2621 1.3945 1.0916 1.4464 1.3669 1.0889 1.4464 1.0888 1.3941 1.3907 1.0916 1.4502 1.3633 1.0887 1.4501 1.0888 1.3924 1.3921 1.0916 1.4501 1.3634 1.0888 1.4502 1.0887 1.3917 1.0916 2.0701 2.2433 1.1027 1.1026 1.1027 1.4083 1.6738 1.1006 1.1057 1.1352 2.4798 1.3184 1.1138 1.1135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 1 7 7 9 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 43 43 43 46 46 47 42 44 37 37 43 42 42 42 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 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 45 45 45 46 46 46 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 47 9 47 47 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 45 3 38 45 4 38 45 38 45 39 40 41 40 41 41 46 47 48 47 48 48 45 45 43 46 46 45 49 50 49 50 50 107.2223 126.2717 126.3659 107.2271 126.5609 126.1522 107.3125 126.3512 126.3318 107.3071 126.2579 126.4342 109.3725 125.2824 125.3388 107.1612 124.5912 128.2444 107.0023 128.3467 124.649 109.2249 125.3541 80.6613 125.4112 109.4638 80.6563 126.4761 116.733 116.7792 125.2836 109.2214 125.4931 107.0044 124.674 128.3199 107.1899 128.2142 124.5922 109.3372 125.2859 125.3737 126.5453 116.6782 116.7705 125.5137 109.3474 125.1388 106.9507 124.6004 128.4488 106.9892 128.4197 124.5901 109.3988 125.3957 125.1987 126.4229 116.7858 116.7867 125.3933 109.3766 125.23 107.0333 124.5748 128.3919 106.9505 128.4453 124.6039 109.3314 125.5457 125.1193 126.4889 116.7413 116.7634 89.7135 89.9551 89.4756 95.1719 90.1414 90.8195 89.0544 90.1809 90.9163 84.4359 90.5022 89.6561 110.7637 110.0399 111.1326 108.2118 108.3588 108.2419 100.8033 109.995 109.4482 104.8013 120.1776 110.9568 70.6689 111.351 104.4104 123.903 70.1653 106.8685 102.424 104.4038 117.811 115.0456 108.6175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 1 2 38 42 8 1 2 38 42 8 37 37 37 43 47 37 37 37 43 47 3 4 45 44 42 3 4 45 44 42 2 1 1 45 3 2 1 1 45 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6686 184.6474 182.0199 166.4213 179.6102 181.3248 180.1533 193.3128 180.0457 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 8 8 37 37 5 5 5 37 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 6 26 26 26 1 1 7 7 47 47 1 1 1 7 7 7 9 9 9 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 2 2 3 3 4 4 46 47 48 43 43 43 47 47 47 48 48 48 42 42 44 44 37 37 37 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 7 7 8 8 8 8 8 8 8 8 8 8 8 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 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 45 45 45 45 45 45 5 5 5 5 8 8 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 8 8 9 9 9 9 9 9 42 42 42 42 42 42 42 42 42 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 45 45 45 45 45 45 45 45 43 43 43 46 46 46 46 46 46 46 46 46 45 45 45 45 46 46 46 46 46 46 6 24 6 24 7 9 47 7 9 47 2 4 38 45 2 4 38 45 9 11 9 11 12 14 12 14 1 3 38 45 1 3 38 45 14 16 14 16 17 19 17 19 2 4 38 45 2 4 38 45 19 21 19 21 22 24 22 24 1 3 38 45 1 3 38 45 7 25 7 25 23 36 23 36 8 26 8 26 1 9 47 1 9 47 10 27 10 27 10 27 43 46 48 43 46 48 43 46 48 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 46 43 46 43 46 43 46 45 45 45 45 49 50 45 49 50 45 49 50 37 46 37 46 42 49 50 42 49 50 -1.3237 177.802 -177.2266 1.8991 1.219 -179.8732 108.6936 177.1168 -3.9753 -75.4086 -179.6472 -0.972 89.5306 -90.6226 5.2145 -176.1104 -85.6077 94.239 178.2847 -1.2408 0.9699 -178.5557 1.4659 -177.8996 178.7949 -0.5707 -3.8137 176.5761 85.6577 -98.9911 179.363 -0.2472 -91.1656 84.1856 -179.7004 0.2549 -0.4342 179.5211 -0.3697 178.7192 -179.6361 -0.5471 0.7175 -177.9554 91.5394 -88.3186 179.8479 1.175 -89.3302 90.8118 179.8866 -0.2526 0.1963 -179.9429 0.3512 -178.9763 -179.9592 0.7134 179.3825 -1.0106 89.9073 -85.4453 -0.2501 179.3569 -89.7252 94.9222 0.933 -179.6848 -178.1921 1.1901 -1.4429 179.5163 177.546 -1.4948 -0.1669 179.3453 -179.5193 -0.0071 -0.6454 -179.5525 -87.2613 179.8196 0.9126 93.2037 -0.8629 -179.5695 177.8718 -0.8349 70.5728 -108.1339 98.1925 -5.5495 -138.1041 -156.0925 100.1655 -32.3891 -31.5302 -135.2722 92.1732 2.4823 -178.068 -178.8116 0.6381 0.5327 -179.9096 -178.9916 0.5661 0.3605 179.6825 -179.1759 0.1461 -1.148 178.2169 179.4992 -1.136 1.1788 -179.7416 -178.0869 0.9926 -0.6395 179.4122 -179.7183 0.3334 -0.0374 -179.9891 179.9181 -0.0336 -0.1835 -179.8297 179.7657 0.1195 0.3497 -178.7414 -179.987 0.9219 -0.8023 -179.9945 178.1461 -1.0461 0.9904 -178.8488 -179.8174 0.3434 0.0532 -179.886 179.9143 -0.025 0.1577 179.9426 -179.9061 -0.1212 -0.3208 179.0102 179.8839 -0.7851 0.0356 179.0763 -179.1885 -0.1478 106.6393 -133.752 -13.8699 16.9333 136.5421 -103.5759 -73.2212 46.3875 166.2696 -163.4102 -43.8014 76.0806 -69.3967 6.1608 20.23 95.7874 110.4642 -173.9783 -159.3205 -83.7631 19.5111 -90.7435 147.1077 -38.2745 -162.7479 84.0427 75.9603 -48.5131 -161.7225 -158.4774 77.0491 -36.1602 95.0205 -26.2811 -98.2923 140.4061 -72.8257 41.6383 171.7952 21.5527 136.0167 -93.8264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3483.9531801636 50 1.00e+00 60 F Berny optimization. saddle point Step number 19 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03227 0.00015 0.00179 0.00345 0.00516 0.00611 0.00667 0.00729 0.00859 0.00898 0.00959 0.01031 0.01101 0.01243 0.01275 0.01316 0.01415 0.01426 0.01433 0.01514 0.01539 0.01545 0.01585 0.01623 0.01753 0.01853 0.01927 0.01945 0.01988 0.02020 0.02074 0.02093 0.02202 0.02387 0.02562 0.02663 0.02815 0.02857 0.02952 0.03158 0.03491 0.03541 0.03853 0.04102 0.04264 0.04331 0.04382 0.04623 0.04943 0.05143 0.05390 0.05474 0.05610 0.06058 0.06717 0.07246 0.07818 0.08825 0.09082 0.09280 0.09317 0.09342 0.09420 0.09608 0.09663 0.09940 0.10136 0.10226 0.10232 0.10268 0.10343 0.11522 0.11617 0.11881 0.11975 0.12069 0.12278 0.12705 0.13712 0.14112 0.15226 0.16060 0.16139 0.16643 0.16776 0.17919 0.19335 0.19714 0.20700 0.20937 0.21230 0.21399 0.21770 0.21840 0.25431 0.26723 0.27122 0.27857 0.28664 0.29103 0.29574 0.29934 0.31026 0.31195 0.32117 0.33084 0.33105 0.33106 0.33631 0.33758 0.34156 0.34652 0.34948 0.35052 0.35920 0.35999 0.36070 0.36129 0.36254 0.36634 0.36746 0.36819 0.36864 0.36925 0.36956 0.37019 0.37226 0.38550 0.39374 0.40421 0.40810 0.42756 0.43237 0.44093 0.44476 0.45313 0.46396 0.46760 0.46952 0.53492 0.53597 0.54509 0.54624 1.23002 R56 R52 A114 A101 R57 1 0.60928 0.44689 -0.30257 -0.25642 -0.16692 D200 A106 R51 D96 A107 1 2 0.00000915 0.00000000 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 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 2.59469 2.60778 3.89274 2.60953 2.59561 3.88409 2.59419 2.59047 3.86007 2.59157 2.59609 3.86459 2.73608 2.63363 2.58058 2.05761 2.73713 2.05759 2.63513 4.27694 2.63565 2.06292 2.73327 2.58310 2.05768 2.73318 2.05752 2.63353 2.62887 2.06288 2.74039 2.57625 2.05745 2.74013 2.05745 2.63098 2.63016 2.06281 2.73986 2.57657 2.05750 2.74043 2.05743 2.63083 2.06282 3.91085 4.23943 2.08430 2.08323 2.08372 2.66205 3.16063 2.07988 2.08956 2.14535 4.68736 2.49213 2.10499 2.10427 1.87146 2.20427 2.20523 1.87156 2.20831 2.20244 1.87285 2.20487 2.20540 1.87276 2.20432 2.20609 1.90886 2.18558 2.18864 1.87029 2.17457 2.23828 1.86754 2.24002 2.17560 1.90639 2.18763 1.40323 2.18903 1.91309 1.41070 2.20822 2.03702 2.03772 2.18672 1.90624 2.19017 1.86763 2.17599 2.23953 1.87086 2.23772 2.17454 1.90818 2.18566 2.18929 2.20856 2.03674 2.03780 2.19153 1.90857 2.18308 1.86668 2.17465 2.24186 1.86731 2.24139 2.17446 1.90935 2.18874 2.18495 2.20579 2.03861 2.03873 2.18837 1.90895 2.18586 1.86809 2.17420 2.24089 1.86667 2.24176 2.17474 1.90828 2.19209 2.18275 2.20788 2.03772 2.03749 1.56631 1.57009 1.53764 1.66830 1.57316 1.56977 1.55745 1.57348 1.60972 1.46749 1.59524 1.56115 1.93150 1.92941 1.93192 1.88972 1.88915 1.89080 1.75967 1.92000 1.90988 1.83045 2.09687 1.93584 1.23278 1.94431 1.81681 2.15829 1.22374 1.86590 1.78823 1.82267 2.05572 2.00745 1.89524 3.13948 3.13641 3.20594 3.17709 2.90860 3.13582 3.16520 3.15632 3.37651 3.13591 -0.02137 3.10585 -3.09482 0.03240 0.01983 -3.13924 1.89693 3.09323 -0.06585 -1.31286 -3.13582 -0.01784 1.57744 -1.57888 0.08662 -3.07858 -1.48330 1.64356 3.11056 -0.02067 0.01204 -3.11918 0.02437 -3.10653 3.12307 -0.00782 -0.06151 3.08585 1.47613 -1.72988 3.13106 -0.00476 -1.61447 1.46270 -3.13513 0.00414 -0.00502 3.13425 -0.00613 3.11823 -3.13623 -0.01187 0.01077 -3.10718 1.58063 -1.54636 3.13874 0.02079 -1.57458 1.58161 3.13828 -0.00550 0.00399 -3.13979 0.00716 -3.12299 3.14144 0.01129 3.13031 -0.01710 1.59270 -1.48456 -0.00261 3.13316 -1.54023 1.66570 0.01491 -3.13701 -3.11228 0.01899 -0.02308 3.13394 3.10187 -0.02429 -0.00246 3.13066 -3.13323 -0.00011 -0.01067 -3.13477 -1.51819 3.13901 0.01491 1.63149 -0.01652 -3.13454 3.10482 -0.01320 1.22684 -1.89118 1.71803 -0.09454 -2.41051 -2.72112 1.74949 -0.56648 -0.54631 -2.35888 1.60833 0.04552 -3.10810 -3.11965 0.00992 0.00892 -3.14044 -3.12228 0.01154 0.00593 3.13604 -3.12751 0.00259 -0.01904 3.11183 3.13351 -0.01880 0.01873 -3.13823 -3.11048 0.01575 -0.01185 3.13241 -3.13808 0.00619 -0.00048 -3.14115 3.13881 -0.00186 -0.00318 -3.13859 3.13744 0.00203 0.00589 -3.11852 -3.14158 0.01719 -0.01017 -3.13994 3.11154 -0.01823 0.01439 -3.12468 -3.13902 0.00510 0.00168 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1.87285 2.20487 2.20540 1.87276 2.20432 2.20609 1.90886 2.18558 2.18864 1.87029 2.17457 2.23828 1.86754 2.24002 2.17560 1.90639 2.18763 1.40323 2.18903 1.91309 1.41070 2.20822 2.03702 2.03772 2.18672 1.90624 2.19017 1.86763 2.17599 2.23953 1.87086 2.23772 2.17454 1.90818 2.18566 2.18929 2.20856 2.03674 2.03780 2.19153 1.90857 2.18308 1.86668 2.17465 2.24186 1.86731 2.24139 2.17446 1.90935 2.18874 2.18495 2.20579 2.03861 2.03873 2.18837 1.90895 2.18586 1.86809 2.17420 2.24089 1.86667 2.24176 2.17474 1.90828 2.19209 2.18275 2.20788 2.03772 2.03749 1.56631 1.57009 1.53764 1.66830 1.57316 1.56977 1.55745 1.57348 1.60972 1.46749 1.59525 1.56115 1.93150 1.92941 1.93192 1.88972 1.88915 1.89080 1.75967 1.92000 1.90988 1.83045 2.09687 1.93584 1.23278 1.94431 1.81681 2.15829 1.22374 1.86590 1.78823 1.82267 2.05572 2.00745 1.89524 3.13948 3.13641 3.20594 3.17709 2.90859 3.13582 3.16520 3.15632 3.37651 3.13591 -0.02137 3.10585 -3.09482 0.03240 0.01983 -3.13924 1.89693 3.09323 -0.06585 -1.31286 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-0.00318 -3.13859 3.13744 0.00203 0.00589 -3.11852 -3.14158 0.01719 -0.01017 -3.13994 3.11154 -0.01823 0.01439 -3.12468 -3.13902 0.00510 0.00168 -3.13924 3.14109 0.00017 0.00265 3.14041 -3.13965 -0.00190 -0.00617 3.12405 3.13907 -0.01389 -0.00045 3.12571 -3.12885 -0.00269 0.84884 2.94238 -1.24563 -0.71750 1.37604 -2.81197 -2.29063 -0.19709 1.89809 2.41812 -1.77152 0.32365 -1.20789 0.10598 0.35710 1.67096 1.93166 -3.03766 -2.77703 -1.46317 0.34098 -1.58502 2.56724 -0.66900 -2.84158 1.46588 1.32557 -0.84701 -2.82274 -2.76640 1.34421 -0.63152 1.65508 -0.45893 -1.72143 2.44775 -1.26440 0.73436 3.00425 0.37675 2.37550 -1.63778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000107 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.431069e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 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 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 47 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 45 39 40 41 43 46 47 48 44 45 46 49 50 1.3731 1.38 2.06 1.3809 1.3735 2.0554 1.3728 1.3708 2.0427 1.3714 1.3738 2.0451 1.4479 1.3937 1.3656 1.0888 1.4484 1.0888 1.3945 2.2633 1.3947 1.0916 1.4464 1.3669 1.0889 1.4463 1.0888 1.3936 1.3911 1.0916 1.4502 1.3633 1.0888 1.45 1.0888 1.3923 1.3918 1.0916 1.4499 1.3635 1.0888 1.4502 1.0887 1.3922 1.0916 2.0695 2.2434 1.103 1.1024 1.1027 1.4087 1.6725 1.1006 1.1057 1.1353 2.4804 1.3188 1.1139 1.1135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 1 7 7 9 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 43 43 43 46 46 47 42 44 37 37 43 42 42 42 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 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 45 45 45 46 46 46 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 47 9 47 47 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 45 3 38 45 4 38 45 38 45 39 40 41 40 41 41 46 47 48 47 48 48 45 45 43 46 46 45 49 50 49 50 50 107.2267 126.2956 126.3505 107.2322 126.5269 126.1903 107.3063 126.3299 126.3602 107.3012 126.298 126.3994 109.3697 125.2248 125.3999 107.1595 124.5937 128.2437 107.0019 128.3438 124.6525 109.2279 125.3419 80.3992 125.4219 109.6123 80.8272 126.5219 116.7127 116.7526 125.2901 109.2194 125.4876 107.0072 124.6753 128.3157 107.1923 128.2121 124.5921 109.3307 125.2291 125.4371 126.5411 116.6964 116.7571 125.5656 109.353 125.0812 106.9527 124.5983 128.449 106.9891 128.4223 124.5875 109.3977 125.4058 125.1886 126.3823 116.804 116.8104 125.3845 109.3749 125.2406 107.0338 124.5725 128.3937 106.9525 128.4437 124.6035 109.3361 125.5978 125.0626 126.5022 116.7525 116.7398 89.7431 89.9598 88.1004 95.5865 90.1356 89.9414 89.235 90.1537 92.2302 84.0812 91.4008 89.4475 110.6665 110.5472 110.6911 108.2729 108.2405 108.3351 100.8219 110.0078 109.4283 104.8769 120.1419 110.9156 70.633 111.4006 104.0957 123.6607 70.1153 106.908 102.4581 104.4314 117.7842 115.0184 108.5892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A111 A112 A113 A114 A115 A116 A117 A118 A119 1 2 38 42 8 1 2 38 42 37 37 37 43 47 37 37 37 43 3 4 45 44 42 3 4 45 44 2 1 1 45 3 2 1 1 45 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.8787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7028 183.6869 182.0336 166.6502 179.6693 181.3528 180.8439 193.4598 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 8 8 37 37 5 5 5 37 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 6 26 26 26 1 1 7 7 47 47 1 1 1 7 7 7 9 9 9 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 2 2 3 3 4 4 46 47 48 43 43 43 47 47 47 48 48 48 42 42 44 44 37 37 37 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 7 7 8 8 8 8 8 8 8 8 8 8 8 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 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 45 45 45 45 45 5 5 5 5 8 8 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 8 8 9 9 9 9 9 9 42 42 42 42 42 42 42 42 42 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 45 45 45 45 45 45 45 45 43 43 43 46 46 46 46 46 46 46 46 46 45 45 45 45 46 46 46 46 46 6 24 6 24 7 9 47 7 9 47 2 4 38 45 2 4 38 45 9 11 9 11 12 14 12 14 1 3 38 45 1 3 38 45 14 16 14 16 17 19 17 19 2 4 38 45 2 4 38 45 19 21 19 21 22 24 22 24 1 3 38 45 1 3 38 45 7 25 7 25 23 36 23 36 8 26 8 26 1 9 47 1 9 47 10 27 10 27 10 27 43 46 48 43 46 48 43 46 48 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 46 43 46 43 46 43 46 45 45 45 45 49 50 45 49 50 45 49 50 37 46 37 46 42 49 50 42 49 -1.2246 177.9518 -177.3199 1.8566 1.1363 -179.8653 108.6862 177.2288 -3.7728 -75.2214 -179.6692 -1.022 90.3809 -90.463 4.9629 -176.3899 -84.987 94.1692 178.2219 -1.1841 0.69 -178.716 1.3965 -177.9908 178.939 -0.4483 -3.5245 176.8062 84.5761 -99.115 179.3968 -0.2725 -92.5026 83.8063 -179.6296 0.2375 -0.2879 179.5792 -0.3514 178.6615 -179.6929 -0.6799 0.617 -178.0285 90.5636 -88.5999 179.8365 1.191 -90.2168 90.6196 179.8099 -0.3154 0.2287 -179.8966 0.4103 -178.934 179.991 0.6468 179.3536 -0.9798 91.2548 -85.0592 -0.1497 179.5169 -88.2485 95.4375 0.854 -179.7375 -178.3207 1.0878 -1.3225 179.5615 177.7243 -1.3916 -0.1407 179.3734 -179.5206 -0.0066 -0.6114 -179.6089 -86.9859 179.8519 0.8544 93.4774 -0.9463 -179.5959 177.8932 -0.7564 70.2928 -108.3568 98.436 -5.4167 -138.112 -155.909 100.2384 -32.457 -31.3012 -135.1539 92.1507 2.608 -178.0809 -178.7429 0.5682 0.5111 -179.9342 -178.8934 0.6613 0.34 179.6818 -179.1933 0.1485 -1.0912 178.2945 179.5371 -1.0773 1.0731 -179.8071 -178.2173 0.9026 -0.6792 179.4741 -179.7986 0.3547 -0.0276 -179.9744 179.8403 -0.1065 -0.1821 -179.828 179.762 0.1161 0.3375 -178.6782 -179.9995 0.9848 -0.5826 -179.9054 178.2782 -1.0446 0.8246 -179.0307 -179.8526 0.2921 0.096 -179.8652 179.9709 0.0098 0.1519 179.9322 -179.8889 -0.1086 -0.3536 178.995 179.8554 -0.796 -0.0259 179.0901 -179.2699 -0.1539 48.638 168.589 -71.3662 -41.1069 78.8441 -161.1111 -131.2403 -11.2893 108.7555 138.5513 -101.4977 18.5471 -69.2068 6.0721 20.4602 95.7391 110.6759 -174.0452 -159.1124 -83.8335 19.537 -90.815 147.0922 -38.3311 -162.8104 83.9886 75.9494 -48.5299 -161.7309 -158.5031 77.0177 -36.1833 94.8292 -26.2947 -98.6306 140.2455 -72.4447 42.0756 172.1311 21.5861 136.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.268293 2.085549 1.113911 2.366856 2.778767 0.000000 4.422404 4.731674 4.860040 4.526246 4.848148 5.647475 5.740594 5.018087 5.367389 5.233171 6.118457 6.192111 5.379938 5.682152 5.470091 6.338669 6.305012 5.403709 5.525282 5.145906 5.861107 5.733001 4.908509 5.044762 6.339496 6.503159 6.131254 6.843749 6.973383 6.477393 7.108056 7.047299 6.298407 6.631198 6.404906 5.746094 4.175865 6.227144 6.647945 6.795211 6.636550 2.228373 2.769313 3.460167 2.054564 1.113534 3.075338 2.586349 1.808749 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:-.2126,-1.9639,-.388;-1.7637,.4847,-.5568;.6548,2.0401,-.1715;2.1959,-.4013,.0329;.6836,-2.9981,-.2762;-.0081,-4.2557,-.4667;-1.3189,-3.9614,-.7118;-1.444,-2.519,-.6705;-2.6259,-1.8045,-.863;-2.7807,-.4204,-.788;-4.0266,.2954,-.9534;-3.7421,1.6268,-.831;-2.3192,1.7402,-.5978;-1.6172,2.9351,-.451;-.246,3.0722,-.2607;.4542,4.3345,-.1223;1.7742,4.0401,.0498;1.8931,2.5953,.0227;3.0784,1.8845,.1904;3.216,.4995,.2023;4.4617,-.2158,.3989;4.1712,-1.5468,.3424;2.7446,-1.6586,.107;2.049,-2.856,-.0355;.4665,-5.2347,-.4252;-2.1394,-4.6486,-.9124;-3.5239,-2.3886,-1.0732;-4.9899,-.1742,-1.1462;-4.4263,2.4709,-.9011;-2.2005,3.8563,-.5042;-.0227,5.3127,-.1547;2.6077,4.7263,.1901;3.9874,2.4708,.3371;5.4282,.2591,.5593;4.849,-2.3925,.4452;2.6337,-3.7751,.035;.2259,.0462,-.2849;.4987,.0217,-2.3362;-.3473,-.4799,-2.8354;.5721,1.0491,-2.7291;1.4238,-.5174,-2.5998;-1.8677,-1.3122,2.419;-2.5133,-.0729,2.2408;-3.0401,.9268,2.3496;-.0697,.2207,1.9321;-.3015,-.8096,2.722;-1.8116,-1.849,1.4599;-2.4155,-1.9072,3.173;.287,-1.7394,2.5488;-.2896,-.5798,3.8115; 0.1997210 0.1848248 0.1230600 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= 1.74D-01 1.29D-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= 6.09D-02 5.57D-02. 147 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 6.29D-04 3.32D-03. 147 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 3.32D-06 3.14D-04. 147 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 1.11D-08 1.42D-05. 147 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 1.83D-11 3.86D-07. 63 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 2.30D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 945 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 1082.752 -20.277 1072.372 94.464 22.211 352.519 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 -0.000038394 0.000031308 -0.000009280 0.000005258 0.000017156 -0.000003628 -0.000000950 0.000001578 0.000010563 -0.000003264 -0.000011652 0.000010649 -0.000028844 -0.000013605 -0.000002482 -0.000021538 0.000002503 -0.000009135 0.000028228 -0.000003344 0.000006638 0.000051079 -0.000007733 0.000011254 0.000000096 -0.000015477 -0.000002312 -0.000005709 0.000008540 0.000000522 -0.000001405 -0.000000666 -0.000001237 0.000002141 0.000003335 -0.000002573 0.000004048 0.000003186 0.000001066 -0.000001989 0.000002544 -0.000003230 0.000008787 0.000000716 -0.000006952 0.000000812 -0.000000070 0.000001424 0.000003020 -0.000001935 0.000002363 0.000002913 -0.000002740 -0.000007890 0.000001618 -0.000001078 -0.000001643 0.000001309 -0.000003029 -0.000003873 -0.000001010 -0.000002527 0.000003515 -0.000001851 -0.000001973 0.000003505 -0.000004311 -0.000002665 -0.000005183 0.000003361 0.000001964 0.000003813 -0.000003660 -0.000001441 0.000000453 -0.000001618 -0.000001665 0.000001038 0.000000404 -0.000001003 -0.000000365 -0.000000043 0.000001925 -0.000001921 0.000001754 0.000002704 -0.000002384 0.000002308 0.000000846 -0.000001280 0.000002992 -0.000000270 -0.000001705 0.000002983 -0.000001381 -0.000000960 0.000001043 -0.000002230 0.000001468 0.000000584 -0.000002610 0.000001745 -0.000001467 -0.000002496 0.000002444 -0.000001282 -0.000000928 0.000002561 -0.000000398 -0.000001168 0.000003861 -0.000000534 -0.000003374 -0.000000175 -0.000000664 -0.000004762 -0.000000585 -0.000001219 0.000002128 0.000000077 0.000004894 -0.000001098 0.000001495 0.000053811 0.000040270 0.000001784 -0.000077777 -0.000030785 -0.000014043 0.000040662 0.000021047 0.000004460 0.000009245 0.000011037 -0.000012602 -0.000008883 -0.000005194 0.000014378 -0.000022260 -0.000018064 0.000006253 -0.000006665 -0.000005211 -0.000006790 0.000003343 -0.000001642 0.000003149 -0.000000956 0.000001031 0.000001752 0.000077777 0.000012910 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 5 -1399.08006986 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT70906.200S Fri Sep 5 01:45:50 2025 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 -0.304328 -0.304104 -0.281598 -0.284670 0.154434 -0.031627 -0.036783 0.128471 -0.127660 0.118560 -0.041513 -0.033021 0.155520 -0.099612 0.174912 -0.036106 -0.032600 0.173119 -0.097279 0.168644 -0.030732 -0.036420 0.166084 -0.105017 0.445535 -0.042921 0.135181 0.180829 0.080681 -0.453047 0.297070 -0.00000 -19.28747 -19.07171 -14.34188 -14.34180 -14.33522 -14.33386 -10.39940 -10.25774 -10.25465 -10.22137 -10.22106 -10.21670 -10.21530 -10.21429 -10.21217 -10.21147 -10.21091 -10.19891 -10.19341 -10.19276 -10.19023 -10.18945 -10.18905 -10.18883 -10.18852 -10.18262 -10.18199 -10.18118 -10.18065 -10.13059 -3.68072 -2.01844 -2.01814 -2.00885 -1.19769 -0.96350 -0.95729 -0.94825 -0.94641 -0.93898 -0.82947 -0.80655 -0.77992 -0.77910 -0.76503 -0.75844 -0.75419 -0.75176 -0.73122 -0.70664 -0.64664 -0.64626 -0.63636 -0.62022 -0.59306 -0.58965 -0.57242 -0.57059 -0.56808 -0.56758 -0.55377 -0.54735 -0.54516 -0.54444 -0.52385 -0.51890 -0.51817 -0.51709 -0.49357 -0.49340 -0.48007 -0.44714 -0.43943 -0.43483 -0.42932 -0.42472 -0.42383 -0.42227 -0.42097 -0.41748 -0.41147 -0.41136 -0.40717 -0.40233 -0.39523 -0.39272 -0.39174 -0.38941 -0.38086 -0.37589 -0.37402 -0.36428 -0.36353 -0.35170 -0.35145 -0.32359 -0.31723 -0.31518 -0.29295 -0.28248 -0.28161 -0.27712 -0.27167 -0.25941 -0.25071 -0.23562 -0.22747 -0.22420 -0.19947 -0.19367 -0.18840 -0.18496 -0.08939 -0.08213 -0.07506 -0.07315 -0.02506 0.03542 0.04568 0.05249 0.05357 0.06309 0.06564 0.06582 0.07567 0.07621 0.07692 0.09038 0.09266 0.10197 0.10560 0.10899 0.10946 0.11101 0.11428 0.12359 0.12581 0.12603 0.13130 0.13524 0.13919 0.14529 0.14770 0.16059 0.16243 0.16382 0.17155 0.17731 0.18604 0.19643 0.20381 0.22081 0.22486 0.22820 0.23098 0.23525 0.24284 0.24433 0.25627 0.26350 0.26427 0.28246 0.29195 0.30741 0.30790 0.31130 0.33151 0.33412 0.34053 0.34128 0.34672 0.35568 0.36825 0.37216 0.37666 0.38201 0.39484 0.39855 0.40409 0.40874 0.41532 0.42225 0.42456 0.42794 0.43334 0.43402 0.43602 0.43918 0.44480 0.45085 0.45436 0.45719 0.46877 0.47072 0.47852 0.48180 0.48310 0.48846 0.48945 0.49492 0.49896 0.50044 0.50296 0.50877 0.51272 0.51637 0.52088 0.52105 0.52335 0.53374 0.54179 0.55385 0.56027 0.56709 0.56925 0.57977 0.59251 0.59617 0.60669 0.61184 0.62111 0.62537 0.63276 0.63455 0.63662 0.64120 0.64270 0.64830 0.65360 0.65447 0.65827 0.65864 0.66380 0.66787 0.67118 0.67686 0.68173 0.68260 0.68368 0.69234 0.69351 0.69832 0.70512 0.70755 0.71662 0.72038 0.72322 0.72409 0.72925 0.73224 0.74010 0.74335 0.74766 0.74882 0.75130 0.75391 0.75826 0.76196 0.76467 0.76648 0.77619 0.78043 0.78663 0.79900 0.80071 0.80465 0.81482 0.81921 0.84418 0.84852 0.85450 0.87590 0.88159 0.88651 0.89661 0.90872 0.91603 0.92950 0.93400 0.94987 0.97343 0.98399 0.98931 1.01576 1.02244 1.02836 1.03336 1.04815 1.05365 1.06575 1.07864 1.08538 1.08640 1.09425 1.10944 1.11407 1.12381 1.14581 1.15316 1.15868 1.16114 1.16533 1.16703 1.17782 1.18248 1.19297 1.19588 1.20108 1.20502 1.21325 1.21394 1.22909 1.24154 1.24809 1.25835 1.26479 1.26837 1.27454 1.27925 1.28577 1.29151 1.29926 1.30663 1.30889 1.31160 1.31306 1.31996 1.32577 1.33609 1.34189 1.34606 1.34889 1.35510 1.36814 1.37489 1.37700 1.38351 1.39197 1.40188 1.40603 1.41336 1.42704 1.43497 1.46005 1.46490 1.47807 1.48710 1.49999 1.52446 1.53391 1.54086 1.55502 1.57996 1.58957 1.60156 1.61478 1.61604 1.62695 1.62939 1.63808 1.64027 1.64493 1.65006 1.65497 1.66692 1.66926 1.67680 1.68783 1.69277 1.70553 1.70883 1.70918 1.71571 1.71928 1.72700 1.73992 1.75504 1.76908 1.78455 1.78860 1.78872 1.79378 1.79709 1.80180 1.80644 1.80934 1.81080 1.81789 1.81974 1.82555 1.83364 1.85338 1.85974 1.86556 1.87232 1.88651 1.89147 1.91082 1.91879 1.92556 1.92846 1.92989 1.93132 1.93520 1.93999 1.94052 1.94581 1.95323 1.95616 1.96887 1.97180 1.97461 1.99320 2.00292 2.00898 2.02180 2.03174 2.03434 2.03786 2.04296 2.05139 2.05291 2.05777 2.06423 2.06872 2.08181 2.08595 2.09859 2.10359 2.11212 2.13184 2.13266 2.13557 2.13888 2.14285 2.16105 2.17558 2.17974 2.18283 2.18715 2.19513 2.19817 2.21169 2.21804 2.23408 2.25517 2.25820 2.26116 2.26529 2.30418 2.31829 2.31857 2.32499 2.32902 2.33673 2.35926 2.36448 2.36810 2.37533 2.38254 2.38469 2.38792 2.39768 2.40071 2.42922 2.44766 2.45152 2.48074 2.50123 2.50641 2.51893 2.54615 2.55170 2.55490 2.56080 2.56261 2.56465 2.57307 2.58613 2.60567 2.61266 2.61721 2.63465 2.63952 2.66356 2.67315 2.67422 2.68555 2.68681 2.69598 2.69718 2.70032 2.70671 2.70929 2.71380 2.71432 2.71961 2.72145 2.73824 2.73974 2.74831 2.75833 2.76842 2.77456 2.77489 2.78141 2.80589 2.83061 2.84696 2.86326 2.87463 2.90376 2.93815 2.96575 2.97424 2.97812 2.98653 2.99341 3.01517 3.01775 3.02897 3.04478 3.05081 3.08325 3.09009 3.11988 3.12414 3.13910 3.23649 3.24312 3.24863 3.26151 3.26436 3.30685 3.33566 3.40262 3.43348 3.43731 3.43848 3.50535 3.51456 3.53707 3.53890 3.54270 3.68367 57.23363 357.52179 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 -0.306724 -0.304715 -0.280490 -0.283631 0.158954 -0.005066 -0.005987 0.128407 -0.091194 0.117699 -0.009795 -0.005727 0.159221 -0.061804 0.172334 -0.005251 -0.003660 0.173403 -0.058306 0.169732 -0.002601 -0.005591 0.163338 -0.068166 -0.028034 -0.030781 -0.038240 -0.031160 -0.028562 -0.037622 -0.030075 -0.029108 -0.036892 -0.028610 -0.029869 -0.037216 0.450470 -0.116728 0.016091 0.028247 0.022292 -0.054960 0.180081 0.080398 -0.452462 0.287826 0.115833 0.076208 0.013044 -0.004549 -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 -0.306724 -0.304715 -0.280490 -0.283631 0.158954 -0.033100 -0.036769 0.128407 -0.129434 0.117699 -0.040955 -0.034289 0.159221 -0.099426 0.172334 -0.035327 -0.032768 0.173403 -0.095198 0.169732 -0.031211 -0.035460 0.163338 -0.105382 0.450470 -0.050097 0.137081 0.180081 0.080398 -0.452462 0.296321 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 1083.619 -20.201 1071.959 93.164 21.987 352.750 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3706 -2.1128 3.8950 5.5674 -170.6618 -176.5568 -196.4008 3.7405 -6.0564 -6.1455 10.5446 4.6496 -15.1943 3.7405 -6.0564 -6.1455 13.0000 15.8792 34.8564 7.8271 -1.7439 17.8185 -31.5846 -16.2213 -4.6448 10.7085 -5455.2415 -5054.7060 -1658.0223 54.4017 2.9361 -57.2262 16.8894 -152.9097 -43.1718 -1702.9856 -1261.8198 -1260.0771 -10.8409 17.8369 33.5422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1399.0800699 8.079E-9 1.508E-6 7.9425813,3.4380104,-11.3805917,2.7693781,-4.465185,-4.4247283 C01 [X(C24H19Ir1N4O2)] -1.3421967 -0.8233193 1.5226426 0.|0.|0.|0.|0.|0. -0.000000982 0.000000151 -0.000000161 0.000000700 0.000001109 -0.000000790 0.000001333 -0.000000438 0.000000399 -0.000000198 -0.000001300 0.000001057 -0.000001643 -0.000000391 0.000000291 -0.000002260 0.000000012 -0.000000065 -0.000001972 0.000000850 -0.000000701 -0.000001040 0.000000935 -0.000000709 -0.000000560 0.000001588 -0.000001289 0.000000283 0.000001715 -0.000001312 0.000000732 0.000002449 -0.000001936 0.000001493 0.000002269 -0.000001766 0.000001515 0.000001341 -0.000001065 0.000002123 0.000000942 -0.000000704 0.000002128 0.000000023 -0.000000040 0.000002773 -0.000000340 0.000000326 0.000002527 -0.000001104 0.000000967 0.000001601 -0.000001208 0.000000993 0.000001116 -0.000001951 0.000001551 0.000000195 -0.000002044 0.000001577 -0.000000313 -0.000002739 0.000002175 -0.000001063 -0.000002583 0.000002012 -0.000001001 -0.000001614 0.000001321 -0.000001670 -0.000001259 0.000000950 -0.000002893 -0.000000282 0.000000140 -0.000002300 0.000001312 -0.000001119 -0.000000822 0.000002161 -0.000001739 0.000000575 0.000003042 -0.000002404 0.000002059 0.000002685 -0.000002078 0.000002690 0.000001307 -0.000000972 0.000003387 -0.000000031 0.000000116 0.000002837 -0.000001656 0.000001381 0.000001385 -0.000002476 0.000002004 -0.000000062 -0.000003340 0.000002659 -0.000001627 -0.000002982 0.000002323 -0.000002250 -0.000001615 0.000001222 0.000000269 -0.000000142 0.000000117 0.000001223 -0.000000278 0.000000309 0.000001217 0.000000214 -0.000000161 0.000002041 -0.000000395 0.000000307 0.000001019 -0.000000838 0.000000702 -0.000001892 0.000001091 -0.000000923 -0.000001018 0.000001439 -0.000001218 -0.000000487 0.000001828 -0.000001428 -0.000000743 -0.000000078 -0.000000064 -0.000001696 0.000000205 -0.000000164 -0.000001746 0.000001088 -0.000000871 -0.000002606 0.000001432 -0.000001204 -0.000002246 -0.000000203 0.000000136 -0.000002133 0.000000101 -0.000000155 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:-.2322,-1.9572,-.3991;-1.753,.5108,-.5609;.6825,2.0348,-.1576;2.1932,-.4261,.0398;.651,-3.0027,-.2893;-.055,-4.2509,-.4892;-1.3612,-3.9395,-.7379;-1.4691,-2.4959,-.6894;-2.6415,-1.7661,-.8827;-2.7799,-.3807,-.8009;-4.0164,.3509,-.9674;-3.7164,1.6781,-.8368;-2.2932,1.7731,-.5973;-1.5774,2.9586,-.4414;-.2054,3.0781,-.2449;.5094,4.3311,-.0969;1.825,4.0199,.0789;1.9266,2.5739,.0445;3.1026,1.848,.213;3.2234,.4614,.218;4.4596,-.2699,.4158;4.1533,-1.597,.351;2.7264,-1.6903,.1093;2.017,-2.8785,-.0424;.4076,-5.2358,-.4511;-2.1891,-4.6156,-.9455;-3.5456,-2.3383,-1.0996;-4.9845,-.1059,-1.1666;-4.39,2.5308,-.9051;-2.1493,3.8871,-.4919;.0445,5.3152,-.1259;2.6662,4.6953,.2262;4.018,2.4225,.3666;5.4311,.1925,.5826;4.8205,-2.4514,.4519;2.5903,-3.8049,.0255;.23,.0469,-.2834;.5108,.0299,-2.3337;-.3392,-.4587,-2.839;.5982,1.0585,-2.7208;1.4304,-.5189,-2.5965;-1.8906,-1.3005,2.4049;-2.5205,-.0526,2.2307;-3.0357,.9528,2.3428;-.0724,.2131,1.9333;-.3197,-.8186,2.7167;-1.8372,-1.8329,1.443;-2.4487,-1.8929,3.1535;.2582,-1.7544,2.5408;-.3095,-.5947,3.8075; Gaussian 16 GINC-EXP-1-15 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:-.2322,-1.9572,-.3991;-1.753,.5108,-.5609;.6825,2.0348,-.1576;2.1932,-.4261,.0398;.651,-3.0027,-.2893;-.055,-4.2509,-.4892;-1.3612,-3.9395,-.7379;-1.4691,-2.4959,-.6894;-2.6415,-1.7661,-.8827;-2.7799,-.3807,-.8009;-4.0164,.3509,-.9674;-3.7164,1.6781,-.8368;-2.2932,1.7731,-.5973;-1.5774,2.9586,-.4414;-.2054,3.0781,-.2449;.5094,4.3311,-.0969;1.825,4.0199,.0789;1.9266,2.5739,.0445;3.1026,1.848,.213;3.2234,.4614,.218;4.4596,-.2699,.4158;4.1533,-1.597,.351;2.7264,-1.6903,.1093;2.017,-2.8785,-.0424;.4076,-5.2358,-.4511;-2.1891,-4.6156,-.9455;-3.5456,-2.3383,-1.0996;-4.9845,-.1059,-1.1666;-4.39,2.5308,-.9051;-2.1493,3.8871,-.4919;.0445,5.3152,-.1259;2.6662,4.6953,.2262;4.018,2.4225,.3666;5.4311,.1925,.5826;4.8205,-2.4514,.4519;2.5903,-3.8049,.0255;.23,.0469,-.2834;.5108,.0299,-2.3337;-.3392,-.4587,-2.839;.5982,1.0585,-2.7208;1.4304,-.5189,-2.5965;-1.8906,-1.3005,2.4049;-2.5205,-.0526,2.2307;-3.0357,.9528,2.3428;-.0724,.2131,1.9333;-.3197,-.8186,2.7167;-1.8372,-1.8329,1.443;-2.4487,-1.8929,3.1535;.2582,-1.7544,2.5408;-.3095,-.5947,3.8075; 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 R58 R59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 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 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 47 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 45 39 40 41 43 46 47 48 44 45 46 49 50 1.3731 1.38 2.06 1.3809 1.3735 2.0554 1.3728 1.3708 2.0427 1.3714 1.3738 2.0451 1.4479 1.3937 1.3656 1.0888 1.4484 1.0888 1.3945 2.2633 1.3947 1.0916 1.4464 1.3669 1.0889 1.4463 1.0888 1.3936 1.3911 1.0916 1.4502 1.3633 1.0888 1.45 1.0888 1.3923 1.3918 1.0916 1.4499 1.3635 1.0888 1.4502 1.0887 1.3922 1.0916 2.0695 2.2434 1.103 1.1024 1.1027 1.4087 1.6725 1.1006 1.1057 1.1353 2.4804 1.3188 1.1139 1.1135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 5 8 10 10 13 15 15 18 20 20 23 1 1 6 5 5 7 6 6 8 1 1 1 7 7 9 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 43 43 43 46 46 47 42 44 37 37 43 42 42 42 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 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 45 45 45 46 46 46 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 47 9 47 47 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 45 3 38 45 4 38 45 38 45 39 40 41 40 41 41 46 47 48 47 48 48 45 45 43 46 46 45 49 50 49 50 50 107.2267 126.2956 126.3505 107.2322 126.5269 126.1903 107.3063 126.3299 126.3602 107.3012 126.298 126.3994 109.3697 125.2248 125.3999 107.1595 124.5937 128.2437 107.0019 128.3438 124.6525 109.2279 125.3419 80.3992 125.4219 109.6123 80.8272 126.5219 116.7127 116.7526 125.2901 109.2194 125.4876 107.0072 124.6753 128.3157 107.1923 128.2121 124.5921 109.3307 125.2291 125.4371 126.5411 116.6964 116.7571 125.5656 109.353 125.0812 106.9527 124.5983 128.449 106.9891 128.4223 124.5875 109.3977 125.4058 125.1886 126.3823 116.804 116.8104 125.3845 109.3749 125.2406 107.0338 124.5725 128.3937 106.9525 128.4437 124.6035 109.3361 125.5978 125.0626 126.5022 116.7525 116.7398 89.7431 89.9598 88.1004 95.5865 90.1356 89.9414 89.235 90.1537 92.2302 84.0812 91.4008 89.4475 110.6665 110.5472 110.6911 108.2729 108.2405 108.3351 100.8219 110.0078 109.4283 104.8769 120.1419 110.9156 70.633 111.4006 104.0957 123.6607 70.1153 106.908 102.4581 104.4314 117.7842 115.0184 108.5892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 1 2 38 42 8 1 2 38 42 8 37 37 37 43 47 37 37 37 43 47 3 4 45 44 42 3 4 45 44 42 2 1 1 45 3 2 1 1 45 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7028 183.6869 182.0336 166.6502 179.6693 181.3528 180.8439 193.4598 179.6743 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 8 8 37 37 5 5 5 37 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 6 26 26 26 1 1 7 7 47 47 1 1 1 7 7 7 9 9 9 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 2 2 3 3 4 4 46 47 48 43 43 43 47 47 47 48 48 48 42 42 44 44 37 37 37 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 7 7 8 8 8 8 8 8 8 8 8 8 8 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 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 45 45 45 45 45 45 5 5 5 5 8 8 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 8 8 9 9 9 9 9 9 42 42 42 42 42 42 42 42 42 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 45 45 45 45 45 45 45 45 43 43 43 46 46 46 46 46 46 46 46 46 45 45 45 45 46 46 46 46 46 46 6 24 6 24 7 9 47 7 9 47 2 4 38 45 2 4 38 45 9 11 9 11 12 14 12 14 1 3 38 45 1 3 38 45 14 16 14 16 17 19 17 19 2 4 38 45 2 4 38 45 19 21 19 21 22 24 22 24 1 3 38 45 1 3 38 45 7 25 7 25 23 36 23 36 8 26 8 26 1 9 47 1 9 47 10 27 10 27 10 27 43 46 48 43 46 48 43 46 48 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 46 43 46 43 46 43 46 45 45 45 45 49 50 45 49 50 45 49 50 37 46 37 46 42 49 50 42 49 50 -1.2246 177.9518 -177.3199 1.8566 1.1363 -179.8653 108.6862 177.2288 -3.7728 -75.2214 -179.6692 -1.022 90.3809 -90.463 4.9629 -176.3899 -84.987 94.1692 178.2219 -1.1841 0.69 -178.716 1.3965 -177.9908 178.939 -0.4483 -3.5245 176.8062 84.5761 -99.115 179.3968 -0.2725 -92.5026 83.8063 -179.6296 0.2375 -0.2879 179.5792 -0.3514 178.6615 -179.6929 -0.6799 0.617 -178.0285 90.5636 -88.5999 179.8365 1.191 -90.2168 90.6196 179.8099 -0.3154 0.2287 -179.8966 0.4103 -178.934 179.991 0.6468 179.3536 -0.9798 91.2548 -85.0592 -0.1497 179.5169 -88.2485 95.4375 0.854 -179.7375 -178.3207 1.0878 -1.3225 179.5615 177.7243 -1.3916 -0.1407 179.3734 -179.5206 -0.0066 -0.6114 -179.6089 -86.9859 179.8519 0.8544 93.4774 -0.9463 -179.5959 177.8932 -0.7564 70.2928 -108.3568 98.436 -5.4167 -138.112 -155.909 100.2384 -32.457 -31.3012 -135.1539 92.1507 2.608 -178.0809 -178.7429 0.5682 0.5111 -179.9342 -178.8934 0.6613 0.34 179.6818 -179.1933 0.1485 -1.0912 178.2945 179.5371 -1.0773 1.0731 -179.8071 -178.2173 0.9026 -0.6792 179.4741 -179.7986 0.3547 -0.0276 -179.9744 179.8403 -0.1065 -0.1821 -179.828 179.762 0.1161 0.3375 -178.6782 -179.9995 0.9848 -0.5826 -179.9054 178.2782 -1.0446 0.8246 -179.0307 -179.8526 0.2921 0.096 -179.8652 179.9709 0.0098 0.1519 179.9322 -179.8889 -0.1086 -0.3536 178.995 179.8554 -0.796 -0.0259 179.0901 -179.2699 -0.1539 48.638 168.589 -71.3662 -41.1069 78.8441 -161.1111 -131.2403 -11.2893 108.7555 138.5513 -101.4977 18.5471 -69.2068 6.0721 20.4602 95.7391 110.6759 -174.0452 -159.1124 -83.8335 19.537 -90.815 147.0922 -38.3311 -162.8104 83.9886 75.9494 -48.5299 -161.7309 -158.5031 77.0177 -36.1833 94.8292 -26.2947 -98.6306 140.2455 -72.4447 42.0756 172.1311 21.5861 136.1063 -93.8382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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. -0.03196 0.00015 0.00176 0.00347 0.00512 0.00614 0.00670 0.00734 0.00855 0.00896 0.00960 0.01033 0.01102 0.01243 0.01281 0.01314 0.01416 0.01426 0.01434 0.01512 0.01536 0.01545 0.01588 0.01624 0.01750 0.01850 0.01929 0.01946 0.01990 0.02021 0.02076 0.02092 0.02188 0.02391 0.02560 0.02669 0.02811 0.02857 0.02952 0.03165 0.03521 0.03536 0.03853 0.04109 0.04264 0.04331 0.04381 0.04625 0.04980 0.05168 0.05435 0.05511 0.05582 0.06034 0.06738 0.07257 0.07826 0.08833 0.09088 0.09283 0.09318 0.09343 0.09421 0.09630 0.09671 0.09943 0.10135 0.10225 0.10232 0.10269 0.10347 0.11524 0.11618 0.11909 0.11965 0.12070 0.12284 0.12735 0.13718 0.14112 0.15226 0.16065 0.16133 0.16642 0.16774 0.17919 0.19343 0.19715 0.20709 0.20936 0.21233 0.21401 0.21769 0.21833 0.25432 0.26736 0.27123 0.27848 0.28635 0.29083 0.29567 0.29918 0.31029 0.31180 0.32116 0.33050 0.33074 0.33152 0.33637 0.33755 0.34166 0.34652 0.34947 0.35056 0.35921 0.35999 0.36072 0.36128 0.36256 0.36635 0.36746 0.36818 0.36864 0.36924 0.36957 0.37020 0.37223 0.38541 0.39370 0.40406 0.40803 0.42729 0.43238 0.44090 0.44493 0.45300 0.46386 0.46751 0.46992 0.53488 0.53610 0.54492 0.54611 1.22918 R56 R52 A114 A101 R57 1 -0.61048 -0.44400 0.30311 0.25599 0.16657 D200 A106 R51 D96 A107 Angle between quadratic step and forces= 87.46 degrees. 1 2 0.00000863 0.00000000 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 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 2.59469 2.60778 3.89274 2.60953 2.59561 3.88409 2.59419 2.59047 3.86007 2.59157 2.59609 3.86459 2.73608 2.63363 2.58058 2.05761 2.73713 2.05759 2.63513 4.27694 2.63565 2.06292 2.73327 2.58310 2.05768 2.73318 2.05752 2.63353 2.62887 2.06288 2.74039 2.57625 2.05745 2.74013 2.05745 2.63098 2.63016 2.06281 2.73986 2.57657 2.05750 2.74043 2.05743 2.63083 2.06282 3.91085 4.23943 2.08430 2.08323 2.08372 2.66205 3.16063 2.07988 2.08956 2.14535 4.68736 2.49213 2.10499 2.10427 1.87146 2.20427 2.20523 1.87156 2.20831 2.20244 1.87285 2.20487 2.20540 1.87276 2.20432 2.20609 1.90886 2.18558 2.18864 1.87029 2.17457 2.23828 1.86754 2.24002 2.17560 1.90639 2.18763 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0.000000 3.318516 3.816318 4.172239 3.692490 3.840451 4.704154 4.770704 3.966900 4.386892 4.314845 5.348479 5.513457 4.646928 5.081591 4.895704 5.926478 5.913440 4.867784 5.009079 4.520527 5.332608 5.119555 4.103362 4.161293 5.484168 5.596770 5.223061 6.111359 6.395538 5.982137 6.770268 6.746912 5.902793 6.216736 5.849501 4.962808 3.170455 5.188124 5.567406 5.825121 5.602054 1.672536 2.380452 3.264093 1.318781 0.000000 2.446401 3.084780 4.885705 4.493588 3.249727 3.571606 3.069355 2.263260 2.461833 2.834229 3.915158 4.588706 4.168243 5.155341 5.443328 6.772995 7.037644 5.961710 6.281993 5.689827 6.568673 6.093756 4.756684 4.260834 4.495162 3.684051 3.104693 4.438293 5.574254 6.046484 7.556348 8.023634 7.317812 7.594085 6.759381 5.049880 3.284436 4.821552 4.740108 5.623927 5.359277 1.100623 2.063192 3.163249 2.746128 2.225755 0.000000 4.187757 4.478638 6.016138 5.778670 4.763635 4.955676 4.529240 4.011310 4.042784 4.246580 4.947151 5.502846 5.247077 6.100764 6.425849 7.619281 7.916979 6.982879 7.311394 6.806721 7.606073 7.178193 6.007458 5.579160 5.685586 4.927660 4.414795 5.318549 6.309485 6.840079 8.302244 8.839392 8.258725 8.546800 7.774964 6.231479 4.769681 6.524175 6.512801 7.245712 7.070856 1.105749 2.059939 3.016583 3.401578 2.424332 1.817410 0.000000 2.987441 4.335537 4.671153 3.429828 3.118031 3.938480 4.259948 3.737340 4.486566 4.720622 5.917152 6.244040 5.366648 5.871638 5.597180 6.637391 6.469880 5.267800 5.146509 4.370086 4.936702 4.471186 3.465354 3.321144 4.592799 5.131249 5.297399 6.629398 7.200227 6.842558 7.558931 7.263263 6.025780 5.863739 5.065904 3.996280 3.349873 5.197022 5.565833 5.975988 5.412291 2.200453 3.273190 4.268293 2.085549 1.113911 2.366856 2.778767 0.000000 4.422404 4.731674 4.860040 4.526246 4.848148 5.647475 5.740594 5.018087 5.367389 5.233171 6.118457 6.192111 5.379938 5.682152 5.470091 6.338669 6.305012 5.403709 5.525282 5.145906 5.861107 5.733001 4.908509 5.044762 6.339496 6.503159 6.131254 6.843749 6.973383 6.477393 7.108056 7.047299 6.298407 6.631198 6.404906 5.746094 4.175865 6.227144 6.647945 6.795211 6.636550 2.228373 2.769313 3.460167 2.054564 1.113534 3.075338 2.586349 1.808749 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:-.2126,-1.9639,-.388;-1.7637,.4847,-.5568;.6548,2.0401,-.1715;2.1959,-.4013,.0329;.6836,-2.9981,-.2762;-.0081,-4.2557,-.4667;-1.3189,-3.9614,-.7118;-1.444,-2.519,-.6705;-2.6259,-1.8045,-.863;-2.7807,-.4204,-.788;-4.0266,.2954,-.9534;-3.7421,1.6268,-.831;-2.3192,1.7402,-.5978;-1.6172,2.9351,-.451;-.246,3.0722,-.2607;.4542,4.3345,-.1223;1.7742,4.0401,.0498;1.8931,2.5953,.0227;3.0784,1.8845,.1904;3.216,.4995,.2023;4.4617,-.2158,.3989;4.1712,-1.5468,.3424;2.7446,-1.6586,.107;2.049,-2.856,-.0355;.4665,-5.2347,-.4252;-2.1394,-4.6486,-.9124;-3.5239,-2.3886,-1.0732;-4.9899,-.1742,-1.1462;-4.4263,2.4709,-.9011;-2.2005,3.8563,-.5042;-.0227,5.3127,-.1547;2.6077,4.7263,.1901;3.9874,2.4708,.3371;5.4282,.2591,.5593;4.849,-2.3925,.4452;2.6337,-3.7751,.035;.2259,.0462,-.2849;.4987,.0217,-2.3362;-.3473,-.4799,-2.8354;.5721,1.0491,-2.7291;1.4238,-.5174,-2.5998;-1.8677,-1.3122,2.419;-2.5133,-.0729,2.2408;-3.0401,.9268,2.3496;-.0697,.2207,1.9321;-.3015,-.8096,2.722;-1.8116,-1.849,1.4599;-2.4155,-1.9072,3.173;.287,-1.7394,2.5488;-.2896,-.5798,3.8115; 0.1997210 0.1848248 0.1230600 1 -1399.08006986 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= 1.64D+03 1.87D+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= 4.93D+02 2.88D+00. 150 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 5.97D+00 1.99D-01. 150 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 3.38D-02 1.25D-02. 150 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 8.39D-05 7.37D-04. 149 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 1.14D-07 2.69D-05. 58 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 1.27D-10 8.45D-07. 3 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 1.18D-13 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 960 with 153 vectors. Isotropic polarizability for W= 0.000000 379.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT25978.400S Fri Sep 5 02:00:00 2025 -19.28747 -19.07171 -14.34188 -14.34180 -14.33522 -14.33386 -10.39940 -10.25774 -10.25465 -10.22137 -10.22106 -10.21670 -10.21530 -10.21429 -10.21217 -10.21147 -10.21091 -10.19891 -10.19341 -10.19276 -10.19023 -10.18945 -10.18905 -10.18883 -10.18852 -10.18262 -10.18199 -10.18118 -10.18065 -10.13059 -3.68072 -2.01844 -2.01814 -2.00885 -1.19769 -0.96350 -0.95729 -0.94825 -0.94641 -0.93898 -0.82947 -0.80655 -0.77992 -0.77910 -0.76503 -0.75844 -0.75419 -0.75176 -0.73122 -0.70664 -0.64664 -0.64626 -0.63636 -0.62023 -0.59306 -0.58965 -0.57242 -0.57059 -0.56808 -0.56758 -0.55377 -0.54735 -0.54516 -0.54444 -0.52385 -0.51890 -0.51817 -0.51709 -0.49357 -0.49340 -0.48007 -0.44714 -0.43943 -0.43483 -0.42932 -0.42472 -0.42383 -0.42227 -0.42097 -0.41748 -0.41147 -0.41136 -0.40717 -0.40233 -0.39523 -0.39272 -0.39174 -0.38941 -0.38086 -0.37589 -0.37402 -0.36428 -0.36353 -0.35170 -0.35145 -0.32359 -0.31723 -0.31518 -0.29295 -0.28248 -0.28161 -0.27712 -0.27167 -0.25941 -0.25071 -0.23562 -0.22747 -0.22420 -0.19947 -0.19367 -0.18840 -0.18496 -0.08939 -0.08213 -0.07506 -0.07315 -0.02506 0.03542 0.04568 0.05249 0.05357 0.06309 0.06564 0.06582 0.07567 0.07621 0.07692 0.09038 0.09266 0.10197 0.10560 0.10899 0.10946 0.11101 0.11428 0.12359 0.12581 0.12603 0.13130 0.13524 0.13919 0.14529 0.14770 0.16059 0.16243 0.16382 0.17155 0.17731 0.18604 0.19643 0.20381 0.22081 0.22486 0.22820 0.23098 0.23525 0.24284 0.24433 0.25627 0.26350 0.26427 0.28246 0.29195 0.30741 0.30790 0.31130 0.33151 0.33412 0.34053 0.34128 0.34672 0.35568 0.36825 0.37216 0.37666 0.38201 0.39484 0.39855 0.40409 0.40874 0.41532 0.42225 0.42456 0.42794 0.43334 0.43402 0.43602 0.43918 0.44480 0.45085 0.45436 0.45719 0.46877 0.47072 0.47852 0.48180 0.48310 0.48846 0.48945 0.49492 0.49896 0.50044 0.50296 0.50877 0.51272 0.51637 0.52088 0.52105 0.52335 0.53374 0.54179 0.55385 0.56027 0.56709 0.56925 0.57977 0.59251 0.59617 0.60669 0.61184 0.62111 0.62537 0.63276 0.63455 0.63662 0.64120 0.64270 0.64830 0.65360 0.65447 0.65827 0.65864 0.66380 0.66787 0.67118 0.67686 0.68173 0.68260 0.68368 0.69234 0.69351 0.69832 0.70512 0.70755 0.71662 0.72038 0.72322 0.72409 0.72925 0.73224 0.74010 0.74335 0.74766 0.74882 0.75130 0.75391 0.75826 0.76196 0.76467 0.76648 0.77619 0.78043 0.78663 0.79900 0.80071 0.80465 0.81482 0.81921 0.84418 0.84852 0.85450 0.87590 0.88159 0.88651 0.89661 0.90872 0.91603 0.92950 0.93400 0.94987 0.97343 0.98399 0.98931 1.01576 1.02244 1.02836 1.03336 1.04815 1.05365 1.06575 1.07864 1.08538 1.08640 1.09425 1.10944 1.11407 1.12381 1.14581 1.15316 1.15868 1.16114 1.16533 1.16703 1.17782 1.18248 1.19297 1.19588 1.20108 1.20502 1.21325 1.21394 1.22909 1.24154 1.24809 1.25835 1.26479 1.26837 1.27454 1.27925 1.28577 1.29151 1.29926 1.30663 1.30889 1.31160 1.31306 1.31996 1.32577 1.33609 1.34189 1.34606 1.34889 1.35510 1.36814 1.37489 1.37700 1.38351 1.39197 1.40188 1.40603 1.41336 1.42704 1.43497 1.46005 1.46490 1.47807 1.48710 1.49999 1.52446 1.53391 1.54086 1.55502 1.57996 1.58957 1.60156 1.61478 1.61604 1.62695 1.62939 1.63808 1.64027 1.64493 1.65006 1.65497 1.66692 1.66926 1.67680 1.68783 1.69277 1.70553 1.70883 1.70918 1.71571 1.71928 1.72700 1.73992 1.75504 1.76908 1.78455 1.78860 1.78872 1.79378 1.79709 1.80180 1.80644 1.80934 1.81080 1.81789 1.81974 1.82555 1.83364 1.85338 1.85974 1.86556 1.87232 1.88651 1.89147 1.91082 1.91879 1.92556 1.92846 1.92989 1.93132 1.93520 1.93999 1.94052 1.94581 1.95323 1.95616 1.96887 1.97180 1.97461 1.99320 2.00292 2.00898 2.02180 2.03174 2.03434 2.03786 2.04296 2.05139 2.05291 2.05777 2.06423 2.06872 2.08181 2.08595 2.09859 2.10359 2.11212 2.13184 2.13266 2.13557 2.13888 2.14285 2.16105 2.17558 2.17974 2.18283 2.18715 2.19513 2.19817 2.21169 2.21804 2.23408 2.25517 2.25820 2.26116 2.26529 2.30418 2.31829 2.31857 2.32499 2.32902 2.33673 2.35926 2.36448 2.36810 2.37533 2.38254 2.38469 2.38792 2.39768 2.40071 2.42922 2.44766 2.45152 2.48074 2.50123 2.50641 2.51893 2.54615 2.55170 2.55490 2.56080 2.56261 2.56465 2.57307 2.58613 2.60567 2.61266 2.61721 2.63465 2.63952 2.66356 2.67315 2.67422 2.68555 2.68681 2.69598 2.69718 2.70032 2.70671 2.70929 2.71380 2.71432 2.71961 2.72145 2.73824 2.73974 2.74831 2.75833 2.76842 2.77456 2.77489 2.78141 2.80589 2.83061 2.84696 2.86326 2.87463 2.90376 2.93815 2.96575 2.97424 2.97812 2.98653 2.99341 3.01517 3.01775 3.02897 3.04478 3.05081 3.08325 3.09009 3.11988 3.12414 3.13910 3.23649 3.24312 3.24863 3.26151 3.26436 3.30685 3.33566 3.40262 3.43348 3.43731 3.43848 3.50535 3.51456 3.53707 3.53890 3.54270 3.68367 57.23363 357.52179 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 -0.306725 -0.304714 -0.280490 -0.283633 0.158954 -0.005066 -0.005987 0.128406 -0.091194 0.117700 -0.009795 -0.005726 0.159222 -0.061804 0.172334 -0.005250 -0.003660 0.173404 -0.058306 0.169731 -0.002601 -0.005592 0.163337 -0.068166 -0.028034 -0.030781 -0.038240 -0.031160 -0.028563 -0.037622 -0.030076 -0.029108 -0.036892 -0.028610 -0.029869 -0.037216 0.450469 -0.116728 0.016091 0.028248 0.022292 -0.054961 0.180081 0.080399 -0.452463 0.287826 0.115833 0.076208 0.013044 -0.004548 -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 -0.306725 -0.304714 -0.280490 -0.283633 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -443.4756 38.2840 56.9160 61.1682 68.4287 70.9773 79.9946 89.9449 97.7130 151.2617 159.4693 162.2515 169.3120 186.6849 199.9463 208.1809 219.7213 246.8425 254.3163 275.8661 284.9314 286.4487 289.7486 296.8734 319.2671 333.7201 382.9956 391.0417 391.7825 400.7894 407.0212 411.2704 412.1771 428.5271 441.9221 442.8453 444.8973 487.5377 503.4969 577.3373 618.6086 680.4232 682.1342 690.7251 696.4868 705.3860 721.0856 724.4102 731.1207 738.3227 760.2445 762.4023 764.6125 792.0148 794.7037 797.2745 799.7451 806.2276 818.0192 822.0517 823.9269 837.1613 870.2183 872.1002 877.2377 884.9978 887.2790 894.4822 920.5619 930.2042 933.9593 935.1224 937.6690 1029.8819 1030.5522 1034.5919 1036.8638 1038.3782 1042.8003 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