4-Feb-2026 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 219 219 C1[X(C31H31F6IrNO4P)] C1[X(C31H31F6IrNO4P)] 787.5171802000003 0 1 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;55,52,51,53,50,54,48,49,47;65,64,69,70,72,73,66,67,68,71;29,30;27;28/E:(1,2,3);(3,4)(5,6);(2,3)(4,5,6,7,8,9);;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;2.3,3.3,4.3,5.3,6.3,8.3;;1.1,2.1;;/rA:75nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHHHOCC3C3C3C3C3C3CHHHHHHHHCCFFFCFOFFHH/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;;;s46;s45s47;s48;s49;s50;s51;s52;s49s53;s48;s50;s51;s52;s53;s54;s55;s55;s55;;s64;;;;s65s66s67s68;s64;s65;s64;s64;s65;s71;/rC:4.7899,2.6097,1.6637;3.7875,2.2055,1.7225;3.1019,3.6717,3.1198;2.8497,2.7919,2.5345;1.531,2.2747,2.6014;3.4407,1.0717,.9452;1.229,1.1179,1.8239;.5,2.8796,3.3598;-.781,2.3733,3.3145;.7342,3.7604,3.9508;-1.5793,2.8557,3.8701;-1.0715,1.2248,2.5427;-2.095,.873,2.4958;-.082,.5666,1.8274;-.7881,-2.3104,2.0371;2.1953,.5595,1.0212;-.3724,-.9492,.8025;4.3386,.3864,.0059;5.9248,-.9718,-1.8442;5.6612,.8011,-.2272;3.7855,-.7307,-.6839;4.6106,-1.3906,-1.6076;6.4533,.12,-1.1501;6.079,1.6514,.3029;4.2226,-2.2415,-2.1621;7.4751,.4412,-1.3288;1.792,-1.1126,-.1853;2.2748,-1.9892,.9868;1.5587,-2.6904,-1.1454;1.4548,-3.6932,-1.7084;-1.2677,-3.6768,.3859;-1.618,-.7151,-.1089;-.9873,-4.468,1.9461;6.5374,-1.4988,-2.5716;-2.9399,-2.173,1.6959;-2.4811,-2.9839,3.2024;-2.2363,-2.1536,2.5281;-.653,-3.6533,1.2923;.1895,-2.2714,3.2228;-2.3839,-1.2255,3.0865;.0511,-1.3732,3.8326;.0201,-3.1429,3.8663;1.2347,-2.3025,2.8924;.384,-3.8591,1.0134;.99,.0578,-2.2019;-1.2789,-.3813,-1.7694;-1.0087,-.1775,-2.6965;.147,.6232,-2.6542;-.0202,1.9083,-1.8449;-1.2904,2.4003,-1.5334;-1.4358,3.5592,-.7662;-.3072,4.2466,-.3116;.9673,3.7752,-.6434;1.1068,2.6129,-1.4039;.5477,.9214,-4.1009;-2.1593,1.8623,-1.8852;-2.4325,3.9102,-.5141;-.4166,5.14,.2969;1.8517,4.2995,-.2919;2.0997,2.2363,-1.6379;.6965,-.0129,-4.6536;1.472,1.5054,-4.1392;-.2492,1.4937,-4.5876;-4.805,.8197,-1.4238;-4.8235,.5049,.0789;-5.2562,-1.1662,1.6881;-4.4425,-1.8421,-.2155;-6.5176,-1.1811,-.0882;-5.2669,-.9383,.3579;-4.5567,2.1344,-1.6113;-3.5938,.7864,.6566;-5.9808,.5432,-2.0274;-3.8388,.1317,-2.0656;-5.5912,1.1491,.5197;-2.8702,.1713,.3099;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17;55,52,51,53,50,54,48,49,47;65,64,69,70,72,73,66,67,68,71/E:(1,2,3);(3,4)(5,6);(2,3)(4,5,6,7,8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,24.1,25.4;2.3,3.3,4.3,5.3,6.3,8.3; /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/g16 /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l1.exe "/tmp/jobs/msidro/96787/Gau-1181684.inp" -scrdir="/tmp/jobs/msidro/96787/" nprocshared=32 mem=128GB #p opt freq=NoRaman B3LYP gen pseudo=read SCF=XQC SCRFDef=AsymmetricIE 1/18=20,19=15,26=3,38=1,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-5,82=7,124=31,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 1 12 1 12 12 12 12 12 12 1 1 12 1 12 12 14 31 12 12 12 12 12 12 1 1 1 193 1 12 16 1 16 1 1 1 1 12 12 12 1 1 1 1 1 1 1 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12 12 19 19 19 12 19 16 19 19 1 1 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 15.9949146 18.9984032 18.9984032 1.0078250 1.0078250 1 0 1 0 0 0 0 0 0 1 1 0 1 0 0 2 1 0 0 0 0 0 0 1 1 1 3 1 0 0 1 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 12 12 14 15 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 27 27 29 31 32 32 33 35 36 37 38 39 39 39 45 46 47 48 48 49 49 50 50 51 51 52 52 53 53 54 55 55 55 64 64 64 64 65 65 65 66 67 68 71 2 4 6 4 5 7 8 16 18 14 16 9 10 11 12 13 14 17 17 37 38 39 27 27 32 20 21 22 23 34 23 24 22 27 25 26 28 29 30 38 46 75 38 37 37 40 44 41 42 43 48 47 48 49 55 50 54 51 56 52 57 53 58 54 59 60 61 62 63 65 70 72 73 69 71 74 69 69 69 75 1.0824 1.372 1.4178 1.0864 1.4181 1.4261 1.4156 1.3488 1.469 1.4222 1.3747 1.3782 1.0862 1.0856 1.4139 1.0833 1.3871 1.8527 1.8841 1.5372 1.5416 1.5372 2.101 2.3847 1.561 1.4056 1.4247 1.3995 1.3976 1.0872 1.3939 1.0856 1.4034 2.0901 1.0872 1.0859 1.5412 1.8617 1.1546 1.0954 1.7273 1.5903 1.0968 1.09 1.0973 1.0932 1.0934 1.0944 1.0966 1.0966 1.1112 0.987 1.4066 1.5279 1.5304 1.3974 1.4004 1.3974 1.0808 1.3975 1.0864 1.3988 1.0865 1.396 1.0865 1.0874 1.0957 1.0939 1.0952 1.5354 1.3509 1.3503 1.3487 1.5354 1.3875 1.0949 1.3496 1.3511 1.3498 1.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 1 1 4 2 2 3 4 4 7 2 2 16 5 5 14 5 5 9 8 8 11 9 9 13 7 7 12 17 17 17 37 37 38 6 6 7 14 14 14 15 15 27 6 6 20 22 22 23 18 18 23 18 18 22 19 19 21 19 19 20 16 16 16 17 17 17 21 21 28 17 17 46 15 15 15 35 35 36 15 15 15 31 31 33 15 15 15 41 41 42 46 45 45 45 47 47 49 48 48 50 49 49 51 50 50 52 51 51 53 52 52 54 49 49 53 48 48 48 61 61 62 65 65 65 70 70 72 64 64 64 69 69 71 65 65 65 66 66 67 65 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 47 48 48 48 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 55 55 55 64 64 64 64 64 64 65 65 65 65 65 65 69 69 69 69 69 69 71 4 6 6 3 5 5 7 8 8 16 18 18 14 16 16 9 10 10 11 12 12 13 14 14 12 17 17 37 38 39 38 39 39 7 27 27 15 27 32 27 32 32 20 21 21 23 34 34 23 24 24 22 27 27 21 25 25 20 26 26 17 21 28 21 28 29 28 29 29 46 75 75 35 36 40 36 40 40 31 33 44 33 44 44 41 42 43 42 43 43 48 47 49 55 49 55 55 50 54 54 51 56 56 52 57 57 53 58 58 54 59 59 53 60 60 61 62 63 62 63 63 70 72 73 72 73 73 69 71 74 71 74 74 66 67 68 67 68 68 75 120.3648 119.6909 119.9414 120.42 120.5071 119.061 117.8374 123.141 118.9798 119.9056 125.0407 115.0431 120.5462 119.9357 119.4659 120.1526 118.7467 121.079 120.2191 120.4884 119.2922 118.7871 121.3549 119.8414 118.3569 117.4042 124.1712 110.0888 107.064 110.2925 109.0073 110.4986 109.8179 121.8509 116.5542 121.5804 105.2565 98.2184 108.9872 114.9691 108.3524 119.5164 122.9238 115.9825 121.0885 120.3271 119.813 119.8598 120.0194 120.8142 119.1663 117.3338 113.4544 129.1881 121.5111 118.8896 119.5966 119.7169 120.347 119.9358 83.2121 78.9612 87.4684 162.1666 90.4761 99.0884 89.2315 98.7046 87.1006 115.695 123.9284 107.4555 111.2568 109.2309 112.1448 108.1593 108.5388 107.3579 111.6714 109.4128 111.7352 107.8328 108.492 107.535 111.7292 109.5264 111.9022 107.8029 108.1619 107.5457 108.3132 110.2347 107.1776 106.5802 113.8793 107.3131 111.4336 120.9121 120.1289 118.959 120.595 118.8796 120.5208 120.1659 119.3933 120.4335 119.5324 120.3548 120.1127 120.0579 120.1512 119.7771 120.6675 119.5247 119.7924 110.2572 110.9969 109.3522 108.8316 108.6718 108.6819 109.731 112.6467 111.6994 107.2961 107.3771 107.8562 111.9667 110.808 106.3687 111.7802 106.1034 109.5369 109.6026 112.0488 112.1241 107.4876 107.6212 107.7502 111.6003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A141 A142 A143 A144 A145 A146 A147 A148 16 27 32 32 16 27 32 32 27 29 46 75 27 29 46 75 29 30 47 71 29 30 47 71 17 19 1 3 17 19 1 3 -1 -1 -1 -1 -2 -2 -2 -2 182.3005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7359 175.5191 173.4788 185.4664 177.2822 178.6332 181.9766 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 1 1 6 6 1 1 4 4 2 2 3 3 4 4 8 8 4 4 7 7 2 2 18 18 2 2 16 16 5 5 16 16 5 5 14 14 5 5 10 10 8 8 11 11 9 9 13 13 7 7 7 12 12 12 37 37 37 38 38 38 39 39 39 17 17 17 38 38 38 39 39 39 17 17 17 37 37 37 39 39 39 17 17 17 37 37 37 38 38 38 6 6 6 7 7 7 14 14 14 14 15 15 15 15 32 32 32 32 14 14 15 15 27 27 6 6 21 21 6 6 20 20 23 23 34 34 22 22 34 34 18 18 24 24 18 18 27 27 18 18 18 18 22 22 22 22 17 75 17 46 46 46 46 45 45 47 47 55 55 45 45 45 47 47 47 49 49 49 48 48 54 54 48 48 50 50 49 49 56 56 50 50 57 57 51 51 58 58 52 52 59 59 70 70 70 72 72 72 73 73 73 64 64 64 71 71 71 74 74 74 64 69 74 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 32 32 32 32 47 47 47 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 65 65 65 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 47 47 71 71 48 48 48 49 49 49 49 49 49 55 55 55 55 55 55 55 55 55 50 50 50 50 54 54 54 54 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 65 65 65 65 65 65 65 65 65 69 69 69 69 69 69 69 69 69 71 71 71 3 5 3 5 16 18 16 18 7 8 7 8 14 16 14 16 9 10 9 10 7 27 7 27 20 21 20 21 12 17 12 17 6 27 6 27 11 12 11 12 13 14 13 14 7 17 7 17 15 27 32 15 27 32 14 27 32 14 27 32 14 27 32 35 36 40 35 36 40 35 36 40 31 33 44 31 33 44 31 33 44 41 42 43 41 42 43 41 42 43 17 21 28 17 21 28 16 21 28 29 16 21 28 29 16 21 28 29 46 75 46 75 46 75 23 24 23 24 22 27 22 27 21 25 21 25 20 26 20 26 19 26 19 26 19 25 19 25 16 17 28 29 16 17 28 29 48 48 65 65 45 49 55 50 54 50 54 50 54 61 62 63 61 62 63 61 62 63 51 56 51 56 53 60 53 60 52 57 52 57 53 58 53 58 54 59 54 59 49 60 49 60 69 71 74 69 71 74 69 71 74 66 67 68 66 67 68 66 67 68 75 75 75 0.4956 179.224 -178.8926 -0.1641 179.5968 -1.6477 -1.0109 177.7445 1.3378 -176.2812 -179.9166 2.4644 -178.7606 -1.4001 -1.0396 176.3209 175.9018 -2.421 -1.6913 179.9858 0.9583 179.5945 -177.917 0.7192 -0.3696 -179.5496 178.4396 -0.7404 3.6064 -179.2591 -173.7665 3.3681 0.2639 -178.304 177.653 -0.915 -177.9954 1.8124 0.2876 -179.9045 -177.6484 0.8711 2.1612 -179.3193 -3.5404 179.5345 174.9637 -1.9614 115.1438 -3.6385 -128.8167 -67.9041 173.3135 48.1353 77.0642 -176.0508 -39.41 -164.5755 -57.6904 78.9503 -45.1289 61.7561 -161.6031 57.5578 176.8905 -64.2212 -59.6003 59.7324 178.6207 179.6289 -61.0384 57.8499 -54.8693 -174.1726 66.8549 64.1921 -55.1112 -174.0836 -174.6209 66.0758 -52.8966 67.8682 -172.755 -53.5901 -54.083 65.2938 -175.5413 -174.3694 -54.9926 64.1723 -179.9007 -0.3927 89.3178 -1.2605 178.2475 -92.0421 2.2786 0.7017 89.6723 176.8122 -108.8545 -110.4314 -21.4608 65.6791 119.6354 118.0584 -152.971 -65.8311 103.7047 -32.7527 -142.2577 81.2849 -7.9194 -144.3769 -178.8622 1.0234 0.2771 -179.8374 178.7965 0.4028 -0.3997 -178.7935 0.4645 179.876 -179.5348 -0.1233 -0.5911 179.6004 179.4082 -0.4003 0.2238 -179.9669 -179.6636 0.1457 0.0307 -179.3768 178.1294 -1.2781 -0.024 1.5714 -87.5944 -174.5432 -178.1829 -176.5875 94.2466 7.2979 -37.5638 105.0008 -154.4385 67.5009 64.1501 -56.3417 179.8376 -139.8179 40.2253 -17.6262 162.417 103.9362 -76.0206 61.4105 -59.2658 -179.1627 -56.6761 -177.3524 62.7507 178.0211 57.3448 -62.552 178.4915 -0.7269 -1.5513 179.2304 -178.8467 -0.2745 1.1957 179.7679 0.5885 -178.4378 179.794 0.7677 0.749 -179.128 179.7651 -0.1119 -1.1018 -179.7451 178.7755 0.1323 0.1254 -178.443 178.7738 0.2054 173.1562 -61.3022 57.6764 53.6919 179.2335 -61.7879 -67.8829 57.6586 176.6372 179.5328 60.2974 -61.0165 54.527 -64.7084 173.9777 -64.8258 175.9388 54.6249 -66.2385 59.4077 176.7128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 450 out of a maximum of 450 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 4 0.10761586 0.02315661 0.00018076 0.00000001 0.00163895 0.00006982 0.00000583 0.00000583 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 2.04577 2.59399 2.67916 2.05296 2.68032 2.69425 2.67606 2.54558 2.77788 2.68848 2.60033 2.60458 2.05257 2.05146 2.67157 2.04763 2.61992 3.50291 3.56613 2.90620 2.91337 2.90476 3.96976 4.51131 2.95542 2.65420 2.69531 2.64563 2.64172 2.05446 2.63406 2.05185 2.65191 3.94565 2.05473 2.05216 2.90862 3.52025 2.20805 2.07030 3.26370 3.01052 2.07235 2.05986 2.07324 2.06649 2.06714 2.06823 2.07282 2.07075 2.10012 1.87234 2.66220 2.88429 2.88896 2.64072 2.64882 2.63869 2.04230 2.63963 2.05315 2.64356 2.05319 2.63757 2.05308 2.05586 2.06898 2.06754 2.06980 2.89984 2.55275 2.54841 2.55003 2.90048 2.61869 2.07003 2.54837 2.55241 2.54953 1.90740 2.10117 2.08875 2.09321 2.10181 2.10334 2.07795 2.05659 2.14884 2.07741 2.09259 2.18338 2.00711 2.10281 2.09230 2.08762 2.09726 2.07250 2.11321 2.09849 2.10197 2.08272 2.07223 2.11916 2.09137 2.06666 2.04711 2.16911 1.91861 1.86570 1.93055 1.90475 1.92745 1.91564 2.12805 2.03382 2.12127 1.83811 1.71487 1.91045 1.99920 1.89010 2.08620 2.14356 2.02591 2.11356 2.10000 2.09109 2.09209 2.09455 2.10884 2.07980 2.04797 1.97726 2.25771 2.12005 2.07517 2.08796 2.09021 2.10031 2.09267 1.45231 1.38048 1.53750 2.83274 1.56969 1.72408 1.56666 1.72586 1.53106 2.02888 2.14568 1.86359 1.94142 1.90681 1.95826 1.88819 1.89380 1.87287 1.95238 1.91078 1.94799 1.87955 1.89275 1.87764 1.95187 1.90952 1.95481 1.88127 1.88801 1.87537 1.89447 1.92216 1.86846 1.86174 1.97989 1.87846 1.94987 2.10730 2.09918 2.07670 2.10421 2.07704 2.10178 2.09837 2.08195 2.10277 2.08656 2.09994 2.09666 2.09531 2.09708 2.09064 2.10511 2.08704 2.09090 1.92105 1.93741 1.91256 1.90015 1.89562 1.89637 1.91341 1.96545 1.94876 1.87642 1.87450 1.88165 1.95264 1.93666 1.85707 1.95260 1.85281 1.90712 1.91490 1.95515 1.95712 1.87650 1.87848 1.87827 1.95437 3.17639 3.11994 3.09124 3.01988 3.21538 3.10260 3.13673 3.19853 0.00391 3.13209 -3.12683 0.00135 3.13379 -0.02460 -0.01858 3.10622 0.01770 -3.09503 -3.13713 0.03333 -3.12938 -0.02048 -0.01543 3.09347 3.09211 -0.02735 -0.02030 -3.13975 0.01596 -3.13661 -3.11047 0.02015 -0.02325 3.13708 3.10227 -0.02058 0.04618 -3.12075 -3.06280 0.05345 0.00379 -3.12628 3.11297 -0.01710 -3.11546 0.02471 0.00347 -3.13955 -3.10283 0.00743 0.03735 -3.13558 -0.04246 3.12639 3.06746 -0.04688 2.00996 -0.05575 -2.24465 -1.15861 3.05886 0.86996 1.34046 -3.07903 -0.70200 -2.87751 -1.01382 1.36322 -0.79265 1.07104 -2.83511 0.98162 3.06493 -1.14351 -1.05934 1.02397 3.09872 3.11657 -1.08331 0.99144 -0.93431 -3.01631 1.19001 1.13993 -0.94207 -3.01894 -3.02877 1.17241 -0.90445 1.15046 -3.04972 -0.97224 -0.97746 1.10554 -3.10017 -3.07823 -0.99523 1.08225 3.13551 -0.01114 1.56186 -0.01701 3.11952 -1.59066 0.03396 0.01763 1.57136 3.10177 -1.90476 -1.92110 -0.36737 1.16305 2.09303 2.07669 -2.65276 -1.12235 1.83217 -0.51808 -2.45570 1.47724 -0.12322 -2.47346 -3.12540 0.01241 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0.01050 -3.11556 3.13310 0.00704 0.00258 -3.13098 3.12846 -0.00510 -0.01065 -3.13357 3.12292 0.00000 0.00580 -3.11821 3.12879 0.00478 3.04792 -1.04104 1.03208 0.95994 -3.12902 -1.05590 -1.15980 1.03443 3.10755 3.13961 1.05677 -1.05732 0.95347 -1.12936 3.03973 -1.12518 3.07517 0.96108 -1.15001 1.04415 3.09045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.020302 0.001889 0.835537 0.130182 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.560217e-03 (5D, 7F) 2 4 5 6 7 8 9 12 14 15 18 19 20 21 22 23 29 37 38 39 48 49 50 51 52 53 54 55 64 65 69 1 3 10 11 13 24 25 26 28 31 33 34 35 36 40 41 42 43 44 45 46 56 57 58 59 60 61 62 63 74 75 16 30 32 47 71 17 66 67 68 70 72 73 6-31g(d,p) 27 sdd F 1 1.0 9.3800000000e-01 1.0000000000e+00 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 15 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 77 17 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 13.6522030 6.8261010 732.26920000 26.48472100 0.00000000 0.00000000 P - H 2 2 10.2798680 5.1399340 299.48947400 26.46623400 0.00000000 0.00000000 D - H 2 2 7.3498590 3.6749290 124.45759500 14.03599500 0.00000000 0.00000000 F - H 2 3.0340720 21.53103100 0.00000000 G - H 2 4.8088570 -21.60759700 0.00000000 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 8 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 9 No pseudopotential on this center. 67 9 No pseudopotential on this center. 68 9 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 9 No pseudopotential on this center. 71 8 No pseudopotential on this center. 72 9 No pseudopotential on this center. 73 9 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 75 75 75 1.00e+00 60 T Grimme-D3 -0.1251888738 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 C31H31F6IrNO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 787.5171802000003 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1.41130 1.41512 1.42067 1.42282 1.42733 1.43399 1.43536 1.43966 1.44297 1.44951 1.45501 1.46005 1.46600 1.47317 1.47662 1.48727 1.49481 1.49788 1.50689 1.51405 1.52392 1.52626 1.53510 1.54473 1.55139 1.56119 1.56401 1.57056 1.58102 1.59494 1.59688 1.60148 1.61056 1.61949 1.62515 1.62883 1.63830 1.65391 1.66526 1.67290 1.68559 1.69025 1.70180 1.70285 1.71158 1.71811 1.71853 1.72976 1.73686 1.75386 1.76102 1.76240 1.76816 1.77938 1.78691 1.79028 1.79563 1.80167 1.80427 1.81212 1.81513 1.81862 1.82052 1.82472 1.82743 1.83488 1.83649 1.84313 1.84420 1.84710 1.84842 1.85253 1.85568 1.85952 1.86584 1.87116 1.87256 1.87652 1.88136 1.88459 1.88700 1.89575 1.89673 1.90048 1.90714 1.91048 1.91331 1.91870 1.92436 1.93097 1.93231 1.93452 1.93575 1.94497 1.95448 1.95697 1.96211 1.96465 1.96864 1.97112 1.97678 1.97792 1.98322 1.98664 1.98733 1.99040 1.99404 1.99673 2.00015 2.00071 2.00321 2.00751 2.01054 2.01387 2.01723 2.02065 2.02431 2.02803 2.02986 2.03272 2.04001 2.05173 2.05485 2.05812 2.06300 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2.77943 2.79178 2.80086 2.80507 2.80849 2.83200 2.83956 2.84361 2.85714 2.86011 2.86815 2.87531 2.88116 2.88629 2.89482 2.89551 2.90359 2.90807 2.91411 2.93289 2.94145 2.95220 2.96160 2.97473 2.97699 2.99367 3.01084 3.02855 3.03047 3.03281 3.05205 3.07340 3.07568 3.08716 3.09196 3.09592 3.11286 3.11315 3.12364 3.14400 3.17403 3.18572 3.19072 3.20488 3.20932 3.21479 3.21696 3.22606 3.24109 3.24674 3.25311 3.26194 3.26600 3.27610 3.27971 3.29869 3.30791 3.32817 3.34827 3.36740 3.37469 3.39261 3.41856 3.44324 3.44529 3.45416 3.46175 3.46642 3.46795 3.47611 3.49202 3.53148 3.53742 3.55399 3.56290 3.62028 3.72131 3.72518 3.80933 3.86353 3.93769 46.95534 47.08471 47.22637 138.37819 1-A. 8.9808 5.5250 8.1204 13.3087 -260.9799 -264.2929 -270.6865 9.5337 -7.5828 13.6389 4.3399 1.0268 -5.3667 9.5337 -7.5828 13.6389 177.2781 -90.5386 1.0770 28.2837 55.4132 5.7090 32.6805 -13.8278 73.7691 30.5700 -15626.2343 -6391.0727 -5606.5209 -111.4365 -206.0472 -22.9499 215.2499 31.8138 175.6134 -3676.7256 -3654.9348 -1873.5722 229.8723 104.5932 -33.4536 C31H31F6IrNO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 787.5171802000003 AuxInfo=1/0/N:37,38,39,19,23,22,9,20,21,8,12,4,2,18,5,6,14,7,15,16,32,17;55,52,51,53,50,54,48,49,47;65,64,69,70,72,73,66,67,68,71;29,30;27;28/E:(1,2,3);(3,4)(5,6);(2,3)(4,5,6,7,8,9);;;/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20-1,21.1;2.3,3.3,4.3,5.3,6.3,8.3;;1.1,2.1;;/rA:75nHC3HC3C3C3C3C3C3HHC3HC3CNP4C3C3C3C3C3C3HHHIrHC2O1HO1HHHHCCCHHHHHHHOCC3C3C3C3C3C3CHHHHHHHHCCFFFCFOFFHH/rB:s1;;s2s3;s4;s2;s5;s5;s8;s8;s9;s9;s12;s7s12;;s6s7;s14s15;s6;;s18;s18;s19s21;s19s20;s20;s22;s23;s16s17s21;s27;s27;s29;;s17;;s19;;;s15s35s36;s15s31s33;s15;s37;s39;s39;s39;s38;;;s46;s45s47;s48;s49;s50;s51;s52;s49s53;s48;s50;s51;s52;s53;s54;s55;s55;s55;;s64;;;;s65s66s67s68;s64;s65;s64;s64;s65;s71;/rC:4.7521,2.5911,1.8022;3.751,2.1802,1.8328;3.0387,3.5891,3.2759;2.7985,2.7323,2.6526;1.4829,2.2032,2.6863;3.4211,1.0734,1.0104;1.1978,1.0753,1.8621;.4437,2.7627,3.4689;-.828,2.2343,3.4112;.6656,3.6229,4.0938;-1.6309,2.6774,3.9921;-1.101,1.1127,2.5951;-2.1179,.7422,2.5422;-.107,.5085,1.8408;-.7766,-2.3872,1.9499;2.1794,.5529,1.0516;-.3708,-.9768,.7636;4.3365,.4226,.0621;5.9637,-.8755,-1.796;5.6542,.8614,-.1472;3.8037,-.6823,-.6657;4.6509,-1.3154,-1.588;6.466,.2122,-1.0757;6.0531,1.7073,.4045;4.2846,-2.1649,-2.1594;7.4843,.5535,-1.2368;1.8088,-1.0904,-.2035;2.2689,-2.0059,.9451;1.5822,-2.6242,-1.2361;1.4775,-3.6074,-1.8588;-1.2174,-3.6887,.2333;-1.6116,-.7382,-.1581;-.9743,-4.5399,1.7661;6.595,-1.3826,-2.5215;-2.9266,-2.2326,1.6018;-2.4777,-3.1257,3.0644;-2.229,-2.2593,2.439;-.6248,-3.6992,1.1548;.1932,-2.3871,3.1425;-2.3828,-1.3639,3.0476;.069,-1.4977,3.7681;.0008,-3.2669,3.7687;1.2396,-2.4353,2.8207;.4194,-3.8929,.8926;.9819,.0559,-2.3417;-1.2757,-.3848,-1.8149;-1.0383,-.1643,-2.7512;.1221,.6345,-2.743;-.0114,1.8904,-1.8861;-1.2691,2.3618,-1.5006;-1.3861,3.4986,-.6983;-.2436,4.186,-.2819;1.0185,3.7296,-.6767;1.1318,2.5871,-1.4704;.4611,.9735,-4.1947;-2.1506,1.8231,-1.8183;-2.373,3.8328,-.3907;-.3324,5.0651,.3504;1.9139,4.2523,-.3523;2.1162,2.2231,-1.7568;.587,.0541,-4.7756;1.3829,1.5597,-4.2556;-.3546,1.5565,-4.6356;-4.8327,.8603,-1.3936;-4.7995,.5429,.1074;-5.2142,-1.1236,1.7266;-4.4776,-1.8097,-.2037;-6.531,-1.1079,-.0072;-5.263,-.891,.3992;-4.531,2.1624,-1.5888;-3.5463,.799,.6407;-6.0435,.6373,-1.944;-3.9276,.1294,-2.0773;-5.5351,1.2031,.5796;-2.8429,.1789,.2672;/R:/0/N:37,38,39,23,19,9,8,20,22,12,4,2,29,5,18,21,6,14,7,15,27,16,30,32,17;55,52,51,53,50,54,48,49,47;65,64,69,70,72,73,66,67,68,71/E:(1,2,3);(3,4)(5,6);(2,3)(4,5,6,7,8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,21.5,23.1,24.1,25.4;2.3,3.3,4.3,5.3,6.3,8.3; 0.1073489 0.0503750 0.0484373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 807 806 807 807 807 MxSgAt= 75 MxSgA2= 75. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 806 800 804 805 806 MxSgAt= 75 MxSgA2= 75. 1 3.53331505e+00 2.17368594e+00 3.19480922e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 1 6 1 6 6 6 6 6 6 1 1 6 1 6 6 7 15 6 6 6 6 6 6 1 1 1 77 1 6 8 1 8 1 1 1 1 6 6 6 1 1 1 1 1 1 1 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 6 6 9 9 9 6 9 8 9 9 1 1 0.000101569 0.000002225 -0.000015985 0.000233485 -0.000569547 -0.000037597 0.000012983 -0.000076115 0.000132792 -0.000464763 0.000606642 0.000146805 -0.000079579 -0.000317776 -0.000177717 -0.000936079 0.000102659 0.000141674 -0.000434636 0.000765670 -0.000045703 -0.000064770 0.000191043 0.000215700 -0.000406296 -0.000031147 0.000163421 -0.000049409 -0.000000379 -0.000068395 0.000029766 0.000019990 -0.000018326 0.000987110 -0.000590552 0.000180947 -0.000313335 -0.000147863 0.000105036 -0.000998174 0.001141455 -0.000288217 0.000557822 -0.000671147 0.000557372 0.001201369 0.001705678 -0.000922571 0.000030870 0.000118843 -0.000149074 0.000825530 -0.000035676 0.000491938 0.000176045 -0.000327760 -0.000247428 -0.000423708 -0.000295856 0.000055788 -0.000702089 -0.000228743 -0.001191152 -0.000272187 -0.000144369 -0.000163777 -0.000244011 0.000505852 0.000304802 0.000065741 0.000111971 0.000001812 0.000147396 -0.000384934 0.000265540 -0.000012117 0.000084434 -0.000013578 0.002587806 0.001430036 0.003233007 -0.000497940 0.000136159 -0.000538847 -0.000258304 0.005817764 0.003671386 -0.000544521 -0.006947771 -0.003723876 0.000064725 -0.000247757 -0.000150860 -0.001010947 -0.000078350 -0.000836123 -0.000183599 0.000039134 -0.000226864 0.000006699 -0.000070501 0.000090091 0.000113976 0.000084238 0.000058499 0.000025871 0.000106169 -0.000024298 -0.000094654 -0.000015424 0.000215631 -0.000199730 0.000228185 0.000219083 0.000456948 0.000061673 -0.000143865 -0.000267292 0.000217363 0.000128832 0.000148553 0.000063819 -0.000038855 -0.000045546 -0.000118013 0.000093001 -0.000421398 -0.000187764 0.000379649 0.000270355 -0.000036499 0.000105107 0.001220687 -0.001960915 -0.001112789 -0.000502787 -0.000527117 0.001820659 0.000226602 0.000350071 -0.000681618 -0.001001855 0.002364238 -0.002282911 -0.000400491 -0.001229974 -0.001017305 -0.000258925 0.000031589 0.000199619 0.000818885 -0.000374311 -0.000227771 -0.000525377 0.000080764 -0.000687521 0.000155576 -0.000344608 0.000348340 0.000763563 -0.000313138 0.001244033 0.000532282 -0.000140028 0.000245128 -0.000008337 -0.000115758 0.000343190 -0.000184459 -0.000087247 -0.000003527 -0.000076080 -0.000003385 0.000030691 0.000015410 0.000079487 -0.000162996 0.000397100 -0.000010678 -0.000080587 -0.000145785 0.000354211 0.000520457 0.000042557 0.000174281 -0.000102590 0.000081427 -0.000066675 -0.000289979 -0.001137432 -0.000009842 -0.000436705 0.001430330 -0.000343538 -0.000177838 -0.000149143 -0.000091524 -0.000777225 -0.000611370 0.000481101 -0.000056249 0.000835350 -0.000098995 0.000352265 -0.000025629 0.000137234 0.000364235 0.000297449 0.000145288 0.000540085 -0.000822629 -0.000890816 -0.000744610 0.000734176 -0.000107779 0.000582923 -0.000798951 -0.000657777 0.000089871 -0.000074295 0.000172752 0.000165513 0.000052614 0.000986033 0.000060410 0.006947771 0.000924928 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Closed 1 1 1 -2600.75677324276 -2600.76396829106 -0.007195048295 -2600.76380350943 0.000164781625 -2600.76415007629 -0.000346566861 -2600.76416171272 -0.000011636429 -2600.76416912249 -0.000007409774 -2600.76417019129 -0.000001068794 -2600.76417026390 -0.000000072608 -2600.76417026802 -0.000000004124 -2600.76417026917 -0.000000001151 -2600.76417026939 -0.000000000217 -2600.76417027 11 2.517135484878e+03 -1.949856255852e+04 7.669588383956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17178377826 LenY= 17177649364 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H O C C C C C C C C H H H H H H H H C C F F F C F O F F H H 0.145135 -0.137847 0.145912 -0.100207 0.111913 0.289136 0.266599 -0.140797 -0.098399 0.130063 0.125886 -0.117425 0.135216 -0.171597 -0.132320 -0.624033 1.007372 0.038832 -0.084986 -0.120874 -0.080786 -0.178512 -0.128911 0.118643 0.118397 0.113695 -0.323284 0.130841 0.408334 -0.295630 0.134982 -0.747341 0.109480 0.113017 0.118579 0.099982 -0.321517 -0.342319 -0.342175 0.106044 0.118827 0.111479 0.141934 0.142375 0.098061 0.375348 -0.590775 0.143227 0.075031 -0.129398 -0.111814 -0.112564 -0.113616 -0.150512 -0.327469 0.091870 0.101096 0.101561 0.101946 0.116483 0.121778 0.115952 0.114913 0.905384 -0.037538 -0.299052 -0.288314 -0.294977 0.900444 -0.298855 -0.589923 -0.295157 -0.281308 0.170748 0.393716 -0.00000 -77.11575 -24.72608 -24.72554 -24.72507 -24.72475 -24.72468 -24.72435 -19.22474 -19.13849 -19.11144 -19.09445 -14.38747 -10.43169 -10.43110 -10.30958 -10.26497 -10.25602 -10.24740 -10.22587 -10.21745 -10.21273 -10.20604 -10.20038 -10.19942 -10.19609 -10.19533 -10.19527 -10.19131 -10.19124 -10.18770 -10.18423 -10.18144 -10.18083 -10.17835 -10.17796 -10.17589 -10.17583 -10.17495 -10.16852 -10.16558 -10.16387 -10.16099 -10.15934 -6.58635 -4.74916 -4.74788 -4.74612 -3.72451 -2.07247 -2.05454 -2.05211 -1.31009 -1.30451 -1.22323 -1.22067 -1.21857 -1.21767 -1.12129 -1.02836 -0.99443 -0.98070 -0.94353 -0.86834 -0.84892 -0.84351 -0.82429 -0.80166 -0.78696 -0.78507 -0.76181 -0.75438 -0.73947 -0.73358 -0.73318 -0.71215 -0.70551 -0.67872 -0.67632 -0.65999 -0.65718 -0.65264 -0.63908 -0.61550 -0.59990 -0.59689 -0.59455 -0.59311 -0.59114 -0.58942 -0.58775 -0.58233 -0.58108 -0.56752 -0.56138 -0.55417 -0.54079 -0.52987 -0.52453 -0.51288 -0.50406 -0.49134 -0.48774 -0.48396 -0.47823 -0.46676 -0.46569 -0.46201 -0.45909 -0.45810 -0.45581 -0.45489 -0.45345 -0.45267 -0.44814 -0.44268 -0.44139 -0.44026 -0.43528 -0.43244 -0.43198 -0.43001 -0.42672 -0.42381 -0.42233 -0.41831 -0.41659 -0.41544 -0.41141 -0.40672 -0.40446 -0.40404 -0.40036 -0.39566 -0.39441 -0.38907 -0.38732 -0.38713 -0.38040 -0.37685 -0.37279 -0.37039 -0.36742 -0.36377 -0.35593 -0.35512 -0.35301 -0.35125 -0.34909 -0.34162 -0.33642 -0.33560 -0.32904 -0.32831 -0.32396 -0.32247 -0.31852 -0.31055 -0.29622 -0.29048 -0.28611 -0.28424 -0.28126 -0.28012 -0.26114 -0.25439 -0.24613 -0.24052 -0.24024 -0.23068 -0.22522 -0.21817 -0.09118 -0.06086 -0.04092 -0.00586 -0.00248 0.00169 0.00389 0.00432 0.00816 0.01218 0.01908 0.02527 0.04946 0.05412 0.06773 0.07867 0.08326 0.09121 0.09874 0.10354 0.10486 0.10919 0.11242 0.11757 0.12165 0.12715 0.13435 0.13861 0.14492 0.14637 0.14958 0.15124 0.15352 0.16138 0.16331 0.16429 0.17139 0.17301 0.17615 0.17680 0.17885 0.18021 0.18186 0.18596 0.18684 0.18873 0.18973 0.19547 0.19894 0.20363 0.20596 0.20843 0.21280 0.21814 0.22025 0.22274 0.22675 0.22783 0.22949 0.23664 0.23936 0.24076 0.24623 0.24919 0.25406 0.25580 0.26033 0.26494 0.27011 0.27622 0.27826 0.28594 0.28735 0.28900 0.29173 0.29755 0.29908 0.30331 0.30762 0.31701 0.32007 0.32925 0.33153 0.33918 0.34018 0.34790 0.36018 0.36223 0.37080 0.37502 0.38182 0.39166 0.39742 0.42194 0.43425 0.44788 0.45642 0.46595 0.47058 0.47582 0.47942 0.48230 0.48450 0.49677 0.50022 0.50490 0.51230 0.51528 0.52095 0.52489 0.52878 0.53411 0.54001 0.54453 0.54528 0.54965 0.55531 0.55905 0.56320 0.56679 0.56859 0.57300 0.57543 0.57830 0.58324 0.58677 0.58776 0.59364 0.59565 0.59718 0.60062 0.60592 0.60789 0.61351 0.61700 0.62073 0.62112 0.62405 0.63086 0.63267 0.63443 0.63919 0.64633 0.64890 0.65424 0.65481 0.66253 0.66739 0.67444 0.67947 0.68204 0.68842 0.69572 0.69810 0.70125 0.70536 0.70995 0.71338 0.72134 0.72726 0.73306 0.73607 0.74278 0.74867 0.75501 0.76431 0.76991 0.77472 0.77563 0.78705 0.78856 0.79571 0.80495 0.80954 0.81163 0.82284 0.82678 0.82739 0.83098 0.83192 0.83616 0.83933 0.84223 0.84743 0.84853 0.85225 0.85474 0.86011 0.86361 0.86526 0.87596 0.87791 0.87941 0.88267 0.88677 0.88887 0.89127 0.89401 0.89717 0.90199 0.90585 0.91291 0.91470 0.92546 0.92778 0.93628 0.93812 0.94207 0.94754 0.95108 0.95566 0.95815 0.96301 0.96963 0.97195 0.97553 0.97937 0.98617 0.98941 0.99657 1.00042 1.00235 1.00721 1.01398 1.01846 1.02169 1.02474 1.03572 1.04139 1.04482 1.05205 1.05539 1.06253 1.06957 1.07124 1.07739 1.08837 1.09086 1.09621 1.10255 1.10770 1.11861 1.12434 1.13177 1.14067 1.14416 1.14654 1.15067 1.15611 1.16035 1.16327 1.17640 1.18243 1.18357 1.19525 1.19703 1.20102 1.20178 1.20786 1.21438 1.22360 1.23511 1.23626 1.24323 1.25261 1.25492 1.26147 1.26492 1.26828 1.27272 1.27879 1.28543 1.28957 1.29557 1.30237 1.30656 1.30965 1.31743 1.32137 1.32665 1.33309 1.33735 1.34183 1.35165 1.35277 1.35764 1.36029 1.36603 1.36747 1.36987 1.37254 1.37694 1.38016 1.38549 1.38895 1.39749 1.40261 1.40814 1.41080 1.41436 1.41986 1.42289 1.42658 1.43285 1.43337 1.43885 1.44287 1.44915 1.45365 1.45681 1.46370 1.47166 1.47702 1.48873 1.49418 1.49841 1.50174 1.51583 1.52167 1.52558 1.53592 1.54466 1.55214 1.56013 1.56724 1.57188 1.58117 1.58987 1.59416 1.59763 1.60825 1.61950 1.62247 1.62637 1.63549 1.64997 1.66512 1.67094 1.68384 1.68909 1.70025 1.70392 1.71096 1.71750 1.71834 1.73007 1.73296 1.75462 1.75784 1.76191 1.76432 1.77824 1.78506 1.78970 1.79448 1.79971 1.80464 1.81070 1.81317 1.81708 1.81910 1.82535 1.82786 1.83566 1.83727 1.84063 1.84341 1.84636 1.84781 1.85208 1.85574 1.85809 1.86259 1.87067 1.87165 1.87436 1.88056 1.88333 1.88571 1.89457 1.89628 1.89934 1.90548 1.90760 1.91276 1.91902 1.92551 1.92953 1.93178 1.93397 1.93644 1.94237 1.95181 1.95421 1.96039 1.96264 1.96659 1.96837 1.97490 1.97804 1.98026 1.98289 1.98697 1.99051 1.99341 1.99670 1.99800 2.00004 2.00479 2.00759 2.00955 2.01258 2.01746 2.02029 2.02199 2.02417 2.02725 2.03264 2.03850 2.04914 2.05582 2.05780 2.06170 2.06339 2.06580 2.06814 2.07285 2.07647 2.08008 2.08481 2.09088 2.09429 2.10283 2.10452 2.11216 2.11390 2.11794 2.12265 2.12628 2.13098 2.13259 2.14067 2.14291 2.14704 2.15032 2.16506 2.16586 2.17716 2.18616 2.19158 2.19390 2.19527 2.20391 2.20870 2.21801 2.22506 2.23056 2.23963 2.25378 2.26202 2.26993 2.28529 2.29153 2.29598 2.30204 2.30605 2.31662 2.31769 2.31996 2.32824 2.32940 2.33611 2.34197 2.35262 2.35810 2.36439 2.37145 2.38399 2.39066 2.39314 2.39455 2.39699 2.39985 2.40355 2.40690 2.40701 2.42310 2.42736 2.43108 2.43648 2.44149 2.44548 2.44887 2.45728 2.46437 2.47250 2.47768 2.48179 2.49692 2.49987 2.50938 2.51684 2.52797 2.53090 2.53372 2.54568 2.55305 2.55543 2.55797 2.56531 2.56732 2.57063 2.57567 2.57838 2.58092 2.58723 2.60729 2.60873 2.61718 2.61919 2.62421 2.63074 2.63692 2.64383 2.65131 2.65610 2.65838 2.66367 2.66821 2.67132 2.67400 2.68632 2.68711 2.69263 2.69867 2.70372 2.70906 2.71869 2.72308 2.73241 2.73398 2.73669 2.74633 2.74951 2.75527 2.76327 2.76937 2.77339 2.77833 2.79117 2.79972 2.80426 2.80762 2.83037 2.83437 2.84562 2.85724 2.86018 2.86794 2.87432 2.88142 2.88617 2.89248 2.89376 2.90264 2.90736 2.91533 2.92936 2.94021 2.94783 2.96167 2.96496 2.97673 2.98892 3.00898 3.02752 3.03034 3.03158 3.04992 3.07337 3.07652 3.08521 3.08656 3.09539 3.11119 3.11480 3.11991 3.14386 3.17200 3.17772 3.19005 3.20315 3.21042 3.21373 3.21632 3.22727 3.23968 3.24570 3.25255 3.26209 3.26584 3.27516 3.27887 3.29914 3.30656 3.32757 3.34742 3.36666 3.37506 3.38822 3.41653 3.44254 3.44515 3.45410 3.46098 3.46692 3.46789 3.47631 3.49138 3.53107 3.53367 3.55350 3.56316 3.61639 3.72026 3.72423 3.80865 3.86257 3.93771 46.94653 47.08349 47.22488 138.37617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 H C H C C C C C C H H C H C C N P C C C C C C H H H Ir H C O H O H H H H C C C H H H H H H H O C C C C C C C C H H H H H H H H C C F F F C F O F F H H 0.145434 -0.137682 0.146569 -0.099675 0.111312 0.291932 0.269135 -0.140109 -0.098644 0.130690 0.126318 -0.115390 0.134352 -0.172345 -0.132046 -0.627929 1.008388 0.038769 -0.084955 -0.120448 -0.083305 -0.178299 -0.128722 0.119059 0.119288 0.114071 -0.311326 0.127555 0.410244 -0.307322 0.136061 -0.746259 0.109757 0.113526 0.120173 0.100410 -0.322822 -0.342923 -0.341418 0.105718 0.119176 0.111843 0.140885 0.142929 0.100188 0.375011 -0.594565 0.140915 0.068917 -0.126002 -0.110562 -0.112972 -0.113060 -0.151589 -0.326780 0.090664 0.100751 0.101680 0.102724 0.117271 0.120432 0.114884 0.114132 0.906829 -0.037443 -0.298410 -0.287772 -0.294807 0.899648 -0.298663 -0.586897 -0.294093 -0.284381 0.170394 0.391585 -0.00000 3.54740120e+00 2.16202548e+00 3.39635220e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0166 5.4953 8.6327 13.6389 -260.9004 -264.9085 -269.6960 9.7352 -7.7648 13.5772 4.2679 0.2598 -4.5277 9.7352 -7.7648 13.5772 183.8431 -92.5461 8.3241 27.0745 56.5032 9.5430 34.4371 -5.2908 74.6355 29.4233 -15671.7565 -6294.4788 -5698.1834 -107.5142 -214.6282 -29.2217 198.1257 23.7463 194.0376 -3666.0741 -3665.7409 -1875.0457 236.1563 103.7383 -26.1347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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