Gaussian 16 GINC-A1 YUMCAO hexane opt TS ES64L-G16RevC.01 12-Aug-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 50 50 114 114 456 (5D, 7F) def2SVPP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] C1[X(C18H22O8Rh2)] RPBE1PBE def2SVPP FOpt #p opt=gdiis freq scrf=(solvent=dichloromethane,pcm) def2svpp em=gd3bjpbe1pbe 549.9987999999998 0 1 AuxInfo=1/0/N:3;7;10;13;15;16;17;18;19;22;27;28;29;30;35;39;43;47;2;4;6;8;9;11;12;14;1;5;20;21;23;24;25;26;31;32;33;34;36;37;38;40;41;42;44;45;46;48;49;50/rA:50nRhO0C0O0RhO0C0O0O0C0O0O0C0O0C0C0C0C0C0H0H0C0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.054,.214,-.1616;.1964,1.644,1.2863;1.2804,1.7623,1.9248;2.3063,1.045,1.758;2.2898,-.4273,.3389;2.8976,.9314,-1.0767;2.038,1.605,-1.7082;.7875,1.5304,-1.5353;1.5417,-1.7435,1.7078;.2905,-1.8157,1.8719;-.568,-1.1355,1.2426;2.1386,-1.8672,-1.1101;1.0559,-1.9902,-1.7455;.0328,-1.2649,-1.5813;-2.3299,.917,-1.0118;-3.3911,.0264,-.5481;-2.4312,2.2604,-.9586;-4.5214,.5813,.0835;-3.6703,2.9279,-.4551;-1.6326,2.8758,-1.3858;-1.5324,.4685,-1.6227;-4.4949,2.0386,.4756;-3.429,3.8798,.0461;-4.266,3.2122,-1.3496;-5.5206,2.4311,.5707;-4.0514,2.0922,1.49;-5.5847,-.2586,.4129;-3.3095,-1.3557,-.7574;-4.3635,-2.1877,-.3883;-5.5139,-1.6341,.1748;-2.4063,-1.7684,-1.2172;-4.2943,-3.2671,-.5533;-6.3578,-2.2764,.4446;-6.4794,.1666,.8804;.9497,-3.0988,-2.7509;.4368,-3.9536,-2.2758;.3432,-2.7765,-3.6107;1.9467,-3.425,-3.0795;2.5215,2.5454,-2.7728;2.4954,2.0188,-3.7433;1.857,3.4194,-2.8417;3.5565,2.8589,-2.5743;1.3602,2.8683,2.936;1.6052,3.8076,2.4095;.3879,3.0022,3.4334;2.1487,2.6643,3.6745;-.2197,-2.7611,2.9199;-.3917,-2.1933,3.8513;-1.1809,-3.1947,2.6055;.5167,-3.552,3.1223; g16 Output=mes_ttl_truncated_TS_irc_product.log nprocshared=16 mem=30GB #p opt=gdiis freq scrf=(solvent=dichloromethane,pcm) def2svpp em=gd3bj 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2201,71=1,72=9,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,25=1,30=1,70=2205,71=1,72=9,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/18=20,19=11,26=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 hexane opt TS 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 50 103 16 12 16 103 16 12 16 16 12 16 16 12 16 12 12 12 12 12 1 1 12 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 102.9048000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/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 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 9 10 10 12 13 13 15 15 15 16 16 17 17 18 18 19 19 19 22 22 27 27 28 28 29 29 30 35 35 35 39 39 39 43 43 43 47 47 47 2 5 8 11 14 21 3 4 43 5 6 9 12 7 8 39 10 11 47 13 14 35 16 17 21 18 28 19 20 22 27 22 23 24 25 26 30 34 29 31 30 32 33 36 37 38 40 41 42 44 45 46 48 49 50 2.04 2.3792 2.0391 2.0445 2.0502 2.1717 1.2636 1.2629 1.5007 2.0449 2.0542 2.041 2.0484 1.2615 1.2646 1.5005 1.2639 1.2632 1.5009 1.2614 1.2648 1.5004 1.461 1.3482 1.1001 1.4087 1.4002 1.4949 1.095 1.5094 1.3944 1.5287 1.1025 1.1117 1.1024 1.1084 1.3978 1.0953 1.3926 1.0943 1.3953 1.0941 1.0943 1.1043 1.1004 1.0993 1.1044 1.1001 1.0995 1.1043 1.1003 1.0994 1.1043 1.1003 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 5 5 5 5 8 8 11 11 14 1 2 2 4 3 1 1 1 1 4 4 6 9 5 6 6 8 1 5 9 9 11 1 5 12 12 14 1 16 16 17 15 15 18 15 15 19 16 16 22 17 17 17 22 22 23 1 18 18 18 19 19 25 18 18 30 16 16 29 28 28 30 27 27 29 13 13 13 36 36 37 7 7 7 40 40 41 3 3 3 44 44 45 10 10 10 48 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 6 7 7 7 8 9 10 10 10 11 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 30 30 30 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 5 8 11 21 8 11 14 21 14 21 14 21 21 3 4 43 43 5 4 6 9 12 6 9 12 12 7 8 39 39 7 10 11 47 47 10 13 14 35 35 13 17 21 21 18 28 28 19 20 20 22 27 27 22 23 24 23 24 24 15 19 25 26 25 26 26 30 34 34 29 31 31 30 32 32 29 33 33 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 88.5127 90.0293 89.7974 116.5088 88.7234 87.9073 87.7639 149.271 90.1654 74.5638 89.7891 108.4949 67.1128 118.9573 125.2362 117.0752 117.669 119.6065 87.6798 87.4075 88.308 88.3559 89.98 90.1046 89.9593 89.6596 119.771 125.0227 118.0474 116.911 119.0692 119.125 125.2643 117.589 117.1307 119.3934 119.2219 124.9643 118.057 116.9604 119.6785 122.7036 117.02 118.8535 119.0166 120.7905 120.1706 121.3668 119.3303 119.0104 118.8581 118.7194 122.2483 113.1054 110.9303 106.6984 110.0935 110.4645 105.2054 101.7566 114.3957 110.4782 106.9436 110.3212 108.2519 106.0286 120.9191 119.3279 119.7446 120.3938 118.8938 120.7121 119.6022 120.1026 120.2891 120.0606 119.7711 120.1628 108.4538 110.2573 110.8125 107.8711 108.6732 110.6824 108.4874 110.3475 110.7287 108.0312 108.4686 110.6891 108.5042 110.3159 110.7353 107.9411 108.6016 110.6558 108.5424 110.2226 110.7341 107.9154 108.5988 110.7406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A103 A104 A105 A106 A107 A108 A109 A110 2 8 4 6 2 8 4 6 1 1 5 5 1 1 5 5 14 11 12 9 14 11 12 9 5 2 1 1 5 2 1 1 -1 -1 -1 -1 -2 -2 -2 -2 176.2766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8267 176.0356 175.7155 179.7221 183.3659 180.1188 179.7416 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 5 8 11 21 2 2 2 2 8 8 8 8 11 11 11 11 14 14 14 14 21 21 21 21 2 5 14 21 2 5 14 21 5 8 11 21 2 5 8 11 14 1 1 2 43 2 2 2 4 4 4 3 3 3 1 4 12 1 4 12 1 6 9 5 5 6 39 6 6 6 8 8 8 5 5 9 47 9 9 9 11 11 11 5 5 12 35 12 12 12 14 14 14 17 17 21 21 16 16 21 21 16 17 15 15 28 28 15 15 18 18 15 15 15 20 20 20 16 16 16 27 27 27 16 16 22 22 17 17 17 23 23 23 24 24 24 18 18 34 34 16 16 31 31 28 28 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 10 10 10 10 10 10 10 10 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 27 27 27 27 28 28 28 28 29 29 29 29 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 14 14 14 14 21 21 21 21 21 3 3 4 4 43 43 43 43 43 43 5 5 5 6 6 6 9 9 9 12 12 12 7 7 8 8 39 39 39 39 39 39 10 10 11 11 47 47 47 47 47 47 13 13 14 14 35 35 35 35 35 35 16 16 16 16 17 17 17 17 21 21 18 18 18 18 28 28 28 28 19 19 19 19 19 19 22 22 22 22 22 22 27 27 27 27 22 22 22 22 22 22 22 22 22 30 30 30 30 29 29 29 29 30 30 30 30 3 3 3 3 4 6 9 12 4 6 9 12 4 6 9 12 4 6 9 12 4 6 9 12 7 7 7 7 10 10 10 10 13 13 13 13 15 15 15 15 15 4 43 5 5 44 45 46 44 45 46 1 6 9 7 7 7 10 10 10 13 13 13 8 39 1 1 40 41 42 40 41 42 11 47 1 1 48 49 50 48 49 50 14 35 1 1 36 37 38 36 37 38 18 28 18 28 19 20 19 20 1 1 22 27 22 27 29 31 29 31 22 23 24 22 23 24 19 25 26 19 25 26 30 34 30 34 18 25 26 18 25 26 18 25 26 29 33 29 33 30 32 30 32 27 33 27 33 0.611 -88.1113 88.5228 -160.8229 -0.1234 -90.2085 90.0499 179.7578 89.9391 -0.146 -179.8876 -90.1797 -89.975 179.94 0.1984 89.9062 -179.8455 90.0694 -89.6722 0.0357 145.9862 55.9011 -123.8405 -34.1326 89.1059 0.5943 -87.1654 -153.3199 -88.5645 -0.0454 87.7247 153.4361 0.646 89.362 -87.2679 162.4962 -34.708 -176.1792 -116.8261 64.654 146.2923 -1.0839 177.2625 0.94 -177.3975 -82.1432 35.9097 158.7543 96.3318 -145.6153 -22.7707 -0.3205 87.0857 -88.6229 -0.2494 -87.9277 88.1066 -0.4259 87.2498 -88.7911 -0.7302 -88.1378 87.5869 0.8267 -177.5384 -0.9985 177.3833 93.5785 -148.2511 -25.347 -84.92 33.2503 156.1545 0.5333 -177.9663 -0.2934 178.2124 95.9457 -146.0634 -23.1762 -82.6778 35.3131 158.2002 1.5073 -176.884 -1.47 176.9373 97.4502 -144.6454 -21.7545 -81.0708 36.8337 159.7246 -5.4697 172.8124 -171.6814 6.6008 -1.9944 -175.7213 163.9765 -9.7505 -100.1085 93.1285 -10.5137 174.1737 171.1932 -4.1194 -175.9116 3.9292 2.3508 -177.8084 23.66 147.9292 -97.9975 -162.5935 -38.3243 75.7491 32.0553 157.2548 -87.7911 -152.8057 -27.6062 87.3479 2.66 -178.4051 -172.4855 6.4494 -37.321 -162.603 81.7914 -162.0457 72.6722 -42.9334 82.194 -43.0881 -158.6937 0.5998 179.7443 -178.3307 0.8138 0.9503 -179.949 -178.8876 0.2131 -2.4261 178.4328 178.4748 -0.6663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 486 A 456 A 848 486 3475.7301087578 50 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 31 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00088 0.00327 0.00481 0.00536 0.00756 0.00759 0.01215 0.01285 0.01601 0.01662 0.01679 0.01746 0.01855 0.01889 0.02047 0.02060 0.02111 0.02123 0.02127 0.02138 0.02152 0.02158 0.02174 0.02194 0.02734 0.02884 0.02978 0.03076 0.03298 0.03489 0.03705 0.04040 0.04228 0.05394 0.05528 0.05920 0.06053 0.06610 0.07252 0.07264 0.07265 0.07306 0.07471 0.07619 0.07628 0.07640 0.08385 0.08873 0.09234 0.09529 0.09671 0.11375 0.11794 0.12470 0.14048 0.14279 0.15164 0.15756 0.15861 0.15963 0.15983 0.15987 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16008 0.16010 0.16016 0.16084 0.16146 0.16177 0.16247 0.16301 0.16538 0.17513 0.17903 0.17968 0.18678 0.20453 0.20900 0.21325 0.22017 0.22639 0.23366 0.24143 0.24281 0.24363 0.24429 0.24720 0.24884 0.24940 0.25030 0.25192 0.28724 0.30589 0.31802 0.32306 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A103 A104 A105 A106 A107 A108 A109 A110 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 3.88423 4.55604 3.87423 3.86545 3.89103 5.15572 2.38918 2.38046 2.83751 3.85821 3.86780 3.86359 3.85638 2.38207 2.39159 2.83767 2.38424 2.38707 2.83728 2.38177 2.38853 2.83737 2.76476 2.58522 2.06489 2.66553 2.64552 2.82954 2.06788 2.84418 2.63483 2.88296 2.07970 2.09791 2.08357 2.08979 2.64014 2.06963 2.63304 2.06839 2.63697 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0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00006 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00008 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00006 0.00001 0.00004 -0.00002 0.00003 -0.00004 -0.00007 0.00005 0.00008 0.00001 -0.00006 -0.00004 -0.00004 0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00004 -0.00004 -0.00000 -0.00003 0.00003 0.00005 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00005 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00030 0.00032 0.00033 0.00027 -0.00020 -0.00020 -0.00020 -0.00018 -0.00025 -0.00026 -0.00026 -0.00024 -0.00020 -0.00020 -0.00021 -0.00018 -0.00021 -0.00021 -0.00021 -0.00019 -0.00012 -0.00013 -0.00013 -0.00011 0.00036 0.00032 0.00036 0.00040 0.00026 0.00030 0.00026 0.00022 0.00022 0.00019 0.00018 0.00025 0.00010 0.00002 0.00012 0.00008 0.00011 -0.00026 -0.00024 0.00002 -0.00000 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 0.00017 0.00020 0.00021 0.00030 0.00034 0.00034 0.00019 0.00015 0.00016 0.00023 0.00021 0.00020 -0.00014 -0.00016 -0.00018 -0.00016 -0.00019 -0.00019 -0.00018 -0.00021 -0.00020 -0.00020 -0.00001 0.00005 -0.00024 -0.00030 0.00034 0.00031 0.00031 0.00039 0.00037 0.00037 -0.00013 -0.00011 -0.00010 -0.00013 -0.00099 -0.00092 -0.00091 -0.00096 -0.00090 -0.00088 0.00000 0.00003 -0.00007 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00005 -0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00003 -0.00006 -0.00006 -0.00003 -0.00006 -0.00006 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00003 0.00004 0.00008 0.00007 0.00007 0.00007 0.00006 0.00007 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 3.88422 4.55605 3.87423 3.86544 3.89101 5.15564 2.38918 2.38046 2.83751 3.85822 3.86782 3.86359 3.85637 2.38206 2.39159 2.83767 2.38423 2.38708 2.83728 2.38179 2.38852 2.83737 2.76476 2.58521 2.06489 2.66552 2.64553 2.82955 2.06788 2.84418 2.63483 2.88296 2.07970 2.09790 2.08357 2.08979 2.64014 2.06963 2.63303 2.06839 2.63698 2.06735 2.06795 2.08696 2.07895 2.07789 2.08704 2.07846 2.07831 2.08666 2.07963 2.07758 2.08713 2.07889 2.07840 1.50959 1.57902 1.56483 2.23518 1.53035 1.51515 1.50914 2.51186 1.55675 1.44231 1.57079 1.77321 1.02692 2.10384 2.18674 2.03841 2.05774 2.07509 1.54948 1.52994 1.54456 1.55016 1.57489 1.56574 1.57026 1.56947 2.09057 2.18838 2.05244 2.04202 2.08518 2.07313 2.18853 2.05750 2.03682 2.10328 2.07615 2.18667 2.05574 2.04043 2.10245 2.11843 2.04901 2.09938 2.08365 2.10638 2.09308 2.10879 2.08456 2.06432 2.07849 2.07403 2.12856 1.96457 1.92431 1.86228 1.91831 1.93060 1.86027 1.09659 1.98192 1.92611 1.87111 1.92780 1.88540 1.86653 2.11242 2.08046 2.09027 2.10558 2.07845 2.09916 2.08658 2.09670 2.09990 2.09457 2.09173 2.09689 1.89215 1.92848 1.93134 1.88525 1.89339 1.93183 1.89303 1.93091 1.92878 1.88853 1.88937 1.93184 1.89525 1.92517 1.93185 1.88328 1.89611 1.93092 1.89314 1.92565 1.93130 1.88787 1.89046 1.93406 3.01873 3.14385 3.09963 3.07450 3.14245 3.23801 3.14687 3.14112 -0.00630 -1.53606 1.50911 -2.94990 0.00643 -1.56933 1.57273 -3.14044 1.58796 0.01219 -3.12893 -1.55891 -1.56179 -3.13756 0.00451 1.57452 -3.13602 1.57140 -1.56972 0.00029 2.88194 1.30617 -1.83495 -0.26493 1.50482 -0.00438 -1.51404 -2.53799 -1.50762 0.00221 1.51125 2.52552 0.01036 1.54149 -1.50469 2.97055 -0.71645 2.76502 -2.19647 1.00793 2.45430 0.00093 3.11561 0.00698 -3.10742 -1.41572 0.64468 2.78751 1.70101 -2.52177 -0.37895 -0.00910 1.52074 -1.55377 -0.02485 -1.57414 1.52531 -0.01286 1.53674 -1.56305 -0.01093 -1.54087 1.53366 0.02981 -3.08250 -0.01469 3.09778 1.56933 -2.64507 -0.49923 -1.54547 0.52331 2.66915 0.01908 -3.09357 -0.01377 3.09919 1.57265 -2.64556 -0.49878 -1.54253 0.52245 2.66923 0.02316 -3.08896 -0.02311 3.08923 1.63293 -2.58741 -0.44149 -1.48168 0.58116 2.72708 -0.18507 2.94313 -3.13375 -0.00555 -0.03196 -2.92867 2.91121 0.01451 -2.04417 1.28813 -0.09896 3.11087 3.05592 -0.01743 -3.11736 0.02337 0.01077 -3.13169 0.49335 2.64222 -1.62748 -2.89036 -0.74149 1.27200 0.55939 2.73476 -1.52166 -2.65266 -0.47730 1.54947 0.01242 -3.13749 -3.05889 0.07439 -0.73165 -2.90611 1.34122 -2.88387 1.22486 -0.81100 1.34983 -0.82463 -2.86049 -0.00053 3.14033 -3.13376 0.00710 0.00127 3.13965 -3.13945 -0.00107 -0.00643 3.13590 3.13838 -0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001505 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.032830e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 9 10 10 12 13 13 15 15 15 16 16 17 17 18 18 19 19 19 22 22 27 27 28 28 29 29 30 35 35 35 39 39 39 43 43 43 47 47 47 2 5 8 11 14 21 3 4 43 5 6 9 12 7 8 39 10 11 47 13 14 35 16 17 21 18 28 19 20 22 27 22 23 24 25 26 30 34 29 31 30 32 33 36 37 38 40 41 42 44 45 46 48 49 50 2.0554 2.411 2.0502 2.0455 2.059 2.7283 1.2643 1.2597 1.5015 2.0417 2.0468 2.0445 2.0407 1.2605 1.2656 1.5016 1.2617 1.2632 1.5014 1.2604 1.264 1.5015 1.4631 1.368 1.0927 1.4105 1.3999 1.4973 1.0943 1.5051 1.3943 1.5256 1.1005 1.1102 1.1026 1.1059 1.3971 1.0952 1.3933 1.0945 1.3954 1.094 1.0943 1.1044 1.1001 1.0996 1.1044 1.0999 1.0998 1.1042 1.1005 1.0994 1.1045 1.1001 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 5 5 5 5 8 8 11 11 14 1 2 2 4 3 1 1 1 1 4 4 6 9 5 6 6 8 1 5 9 9 11 1 5 12 12 14 1 16 16 17 15 15 18 15 15 19 16 16 22 17 17 17 22 22 23 1 18 18 18 19 19 25 18 18 30 16 16 29 28 28 30 27 27 29 13 13 13 36 36 37 7 7 7 40 40 41 3 3 3 44 44 45 10 10 10 48 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 6 7 7 7 8 9 10 10 10 11 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 30 30 30 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 5 8 11 21 8 11 14 21 14 21 14 21 21 3 4 43 43 5 4 6 9 12 6 9 12 12 7 8 39 39 7 10 11 47 47 10 13 14 35 35 13 17 21 21 18 28 28 19 20 20 22 27 27 22 23 24 23 24 24 15 19 25 26 25 26 26 30 34 34 29 31 31 30 32 32 29 33 33 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 86.4905 90.4747 89.6576 128.0642 87.6838 86.8097 86.4698 143.9231 89.1924 82.6337 89.9994 101.6007 58.8405 120.5435 125.2908 116.7922 117.8999 118.8914 88.7808 87.6577 88.4989 88.8153 90.2345 89.7109 89.9705 89.9227 119.7823 125.3846 117.5959 116.9995 119.4704 118.7792 125.3935 117.8851 116.7021 120.5113 118.9569 125.2868 117.7872 116.9059 120.4589 121.376 117.4011 120.2846 119.3852 120.686 119.9243 120.8249 119.4362 118.2771 119.0884 118.833 121.9583 112.5617 110.2559 106.6998 109.9119 110.6144 106.5852 62.8277 113.5549 110.3586 107.2072 110.4544 108.0259 106.9444 121.0331 119.2018 119.7634 120.6408 119.0867 120.2724 119.5519 120.1319 120.3159 120.0098 119.8469 120.1433 108.4126 110.492 110.6596 108.0144 108.4861 110.685 108.4628 110.633 110.511 108.2045 108.2536 110.686 108.5903 110.304 110.6867 107.9041 108.6391 110.6332 108.4688 110.3329 110.6548 108.1676 108.3143 110.8136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A103 A104 A105 A106 A107 A108 A109 2 8 4 6 2 8 4 1 1 5 5 1 1 5 14 11 12 9 14 11 12 5 2 1 1 5 2 1 -1 -1 -1 -1 -2 -2 -2 172.9603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1323 177.5962 176.1566 180.0487 185.5251 180.3036 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 5 8 11 21 2 2 2 2 8 8 8 8 11 11 11 11 14 14 14 14 21 21 21 21 2 5 14 21 2 5 14 21 5 8 11 21 2 5 8 11 14 1 1 2 43 2 2 2 4 4 4 3 3 3 1 4 12 1 4 12 1 6 9 5 5 6 39 6 6 6 8 8 8 5 5 9 47 9 9 9 11 11 11 5 5 12 35 12 12 12 14 14 14 17 17 21 21 16 16 21 21 16 17 15 15 28 28 15 15 18 18 15 15 15 20 20 20 16 16 16 27 27 27 16 16 22 22 17 17 17 23 23 23 24 24 24 18 18 34 34 16 16 31 31 28 28 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 10 10 10 10 10 10 10 10 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 27 27 27 27 28 28 28 28 29 29 29 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 14 14 14 14 21 21 21 21 21 3 3 4 4 43 43 43 43 43 43 5 5 5 6 6 6 9 9 9 12 12 12 7 7 8 8 39 39 39 39 39 39 10 10 11 11 47 47 47 47 47 47 13 13 14 14 35 35 35 35 35 35 16 16 16 16 17 17 17 17 21 21 18 18 18 18 28 28 28 28 19 19 19 19 19 19 22 22 22 22 22 22 27 27 27 27 22 22 22 22 22 22 22 22 22 30 30 30 30 29 29 29 29 30 30 30 3 3 3 3 4 6 9 12 4 6 9 12 4 6 9 12 4 6 9 12 4 6 9 12 7 7 7 7 10 10 10 10 13 13 13 13 15 15 15 15 15 4 43 5 5 44 45 46 44 45 46 1 6 9 7 7 7 10 10 10 13 13 13 8 39 1 1 40 41 42 40 41 42 11 47 1 1 48 49 50 48 49 50 14 35 1 1 36 37 38 36 37 38 18 28 18 28 19 20 19 20 1 1 22 27 22 27 29 31 29 31 22 23 24 22 23 24 19 25 26 19 25 26 30 34 30 34 18 25 26 18 25 26 18 25 26 29 33 29 33 30 32 30 32 27 33 27 -0.3778 -88.028 86.4469 -169.0321 0.3798 -89.9048 90.1225 -179.9237 90.9979 0.7133 -179.2594 -89.3056 -89.4725 -179.7571 0.2702 90.224 -179.6689 90.0465 -89.9262 0.0276 165.1302 74.8455 -105.1271 -15.1734 86.199 -0.2693 -86.7686 -145.4392 -86.3949 0.1092 86.5736 144.6887 0.5808 88.3099 -86.2228 170.1856 -41.0553 158.423 -125.8556 57.746 140.6149 0.0683 178.525 0.3991 -178.0421 -81.1097 36.9429 159.7174 97.4649 -144.4824 -21.7079 -0.5315 87.1207 -89.0362 -1.4411 -90.2113 87.3745 -0.7482 88.0398 -89.5652 -0.6395 -88.2973 87.8606 1.7162 -176.6053 -0.8317 177.4988 89.9272 -151.5408 -28.5935 -88.537 29.995 152.9423 1.0938 -177.2513 -0.7748 177.5878 90.0866 -151.5972 -28.5957 -88.4033 29.9129 152.9144 1.3343 -176.978 -1.3186 177.0072 93.6164 -148.1951 -25.2437 -84.8388 33.3496 156.301 -10.6039 168.6274 -179.5462 -0.3149 -1.8316 -167.8008 166.7958 0.8266 -117.1254 73.8058 -5.6707 178.2374 175.0921 -0.9998 -178.6095 1.3414 0.6176 -179.4314 28.2686 151.3916 -93.2443 -165.6036 -42.4806 72.8836 32.0526 156.6911 -87.183 -151.9828 -27.3443 88.7816 0.7123 -179.7645 -175.2623 4.2609 -41.9226 -166.5095 76.844 -165.2377 70.1755 -46.4711 77.3354 -47.2514 -163.8979 -0.0301 179.9279 -179.5507 0.4073 0.0728 179.8883 -179.8775 -0.062 -0.3689 179.6733 179.8159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0647381075 PCM UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549.9987999999998 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7.452970 6.319258 6.741842 1.100102 1.785423 0.000000 5.027135 5.531765 5.518112 5.147092 4.565322 6.599249 7.232769 6.906499 2.536760 2.151486 3.230692 4.835093 5.122900 5.229543 6.232050 5.706086 6.721440 5.520254 6.809987 7.500134 6.684461 5.778256 7.045490 7.789407 6.334999 4.911082 5.550199 5.894852 5.920622 5.753292 6.365463 6.408919 6.132529 5.783879 5.879701 5.359321 6.718572 6.389695 8.718270 9.040938 9.287875 9.108614 6.489698 7.489469 6.550448 6.476198 1.099842 1.786867 1.811002 0.000000 C18H22O8Rh2 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 0 549.9987999999998 AuxInfo=1/0/N:3;7;10;13;15;16;17;18;19;22;27;28;29;30;35;39;43;47;2;4;6;8;9;11;12;14;1;5;20;21;23;24;25;26;31;32;33;34;36;37;38;40;41;42;44;45;46;48;49;50/rA:50nRhO0C0O0RhO0C0O0O0C0O0O0C0O0C0C0C0C0C0H0H0C0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1429,.127,-.4864;.5054,2.1021,-.0477;1.4464,2.4248,.7326;2.2299,1.6182,1.3004;2.0081,-.3816,.9541;3.2124,-.2383,-.6946;2.7041,.0066,-1.8218;1.4748,.2106,-2.0427;.6983,-.497,2.5197;-.5262,-.2821,2.3044;-1.0352,-.0141,1.1798;1.7135,-2.3632,.5653;.7678,-2.7016,-.196;-.0235,-1.9048,-.7761;-1.8665,-.0318,-1.8472;-3.0674,-.218,-1.0325;-1.3533,1.2138,-2.085;-3.581,.871,-.2977;-2.0303,2.4376,-1.5503;-.5834,1.3407,-2.8523;-1.5012,-.8948,-2.409;-2.8088,2.1625,-.2674;-1.293,3.2361,-1.3773;-2.7097,2.8012,-2.3494;-3.4805,3.0057,-.036;-2.0835,2.0906,.5643;-4.747,.6907,.4453;-3.7165,-1.4576,-.9897;-4.8765,-1.6262,-.2364;-5.3948,-.5467,.4801;-3.3009,-2.2958,-1.5577;-5.378,-2.5981,-.2103;-6.3082,-.6668,1.0706;-5.1532,1.5332,1.015;.5316,-4.169,-.4091;-.2266,-4.5095,.3181;.1398,-4.3531,-1.4205;1.4566,-4.7392,-.2412;3.6223,.024,-3.0099;3.6678,-.9957,-3.4318;3.2377,.7005,-3.7871;4.6382,.3173,-2.7076;1.6576,3.8927,.9675;2.2364,4.3048,.1223;.6906,4.4168,1.0028;2.2231,4.0601,1.8954;-1.4612,-.3099,3.4788;-1.5262,.7096,3.8985;-2.4687,-.6138,3.1582;-1.0808,-.9823,4.2617; 0.2274372 0.1309168 0.1236365 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 482 482 482 482 482 MxSgAt= 50 MxSgA2= 50. 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 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 483 483 483 483 483 MxSgAt= 50 MxSgA2= 50. 1 -5.81805356e-01 6.25529621e-01 -1.74026079e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 45 8 6 8 45 8 6 8 8 6 8 8 6 8 6 6 6 6 6 1 1 6 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 0.000663136 0.000997078 -0.000238028 0.000161913 0.000172931 0.000007333 0.000105335 0.000047105 0.000045825 0.000073615 0.000047769 0.000072982 0.000540068 0.000442642 0.000763034 0.000372246 -0.000126065 0.000218195 0.000322439 -0.000052706 0.000059537 0.000432730 0.000004181 -0.000040793 0.000036422 0.000027622 0.000090164 -0.000051305 0.000093656 -0.000021967 -0.000028635 0.000168300 -0.000031141 0.000148151 -0.000026923 0.000115134 0.000142203 0.000058150 0.000078392 0.000220143 0.000100363 -0.000015825 -0.000659914 -0.000336174 -0.001331873 -0.000755089 -0.000207513 -0.000859404 -0.000711872 -0.000229239 -0.000606907 -0.000038349 -0.000175229 0.000289222 -0.000512074 -0.000362355 -0.000421208 0.000045445 0.000049403 -0.000130869 -0.000126308 -0.000024441 -0.000046292 0.000486407 -0.000311268 0.000701911 0.000219801 0.000331211 0.000336708 0.000270679 -0.000252685 0.000400749 0.000022524 -0.000003206 0.000121299 0.000104099 -0.000058351 0.000055056 0.000133289 -0.000094528 0.001178987 -0.001202543 -0.000126061 -0.001375164 -0.000988810 -0.000045229 -0.000542588 -0.000289328 -0.000055112 0.000787888 -0.000131651 0.000001748 -0.000160938 -0.000094812 0.000001382 -0.000066251 -0.000006705 -0.000003078 0.000113373 0.000067629 -0.000010596 0.000154121 0.000260288 0.000021041 0.000099739 0.000025835 -0.000001159 0.000006155 0.000013758 -0.000004735 0.000004913 0.000022284 0.000007650 0.000009745 0.000515620 -0.000131448 0.000075741 0.000041280 -0.000012454 0.000005319 0.000042800 -0.000002076 -0.000001785 0.000037191 -0.000012812 0.000009911 0.000108951 -0.000004353 0.000107077 0.000025118 -0.000000504 0.000013536 0.000006680 0.000010885 -0.000002071 0.000001151 -0.000016856 0.000017559 -0.000061466 0.000081845 -0.000039665 0.000011652 0.000005109 0.000001699 -0.000009684 0.000021146 0.000005237 -0.000012338 -0.000004063 -0.000013771 0.001375164 0.000340012 (Enter /opt/g16/l716.exe) Closed 1 1 1 -1519.91297244095 -1519.91297374995 -0.000001309008 -1519.91297377474 -0.000000024790 -1519.91297377625 -0.000000001505 -1519.91297377818 -0.000000001926 -1519.91297377855 -0.000000000378 -1519.91297377875 -0.000000000194 -1519.91297377879 -0.000000000046 -1519.91297377882 -0.000000000028 -1519.91297378 9 1.368866263917e+03 -1.067484514247e+04 4.201337841724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026045014 LenY= 4025808332 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/g16/l716.exe) PT62872.900S 2026-08-12T20:18:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Rh O C O Rh O C O O C O O C O C C C C C H H C H H H H C C C C H H H H C H H H C H H H C H H H C H H H 0.150575 -0.370525 0.348821 -0.376686 0.630628 -0.374640 0.347791 -0.375848 -0.378370 0.348592 -0.370119 -0.373884 0.349534 -0.376590 -0.212471 0.078760 -0.139065 -0.045804 -0.168463 0.152767 0.234819 -0.152293 0.138711 0.147188 0.125152 0.147882 -0.169748 -0.166579 -0.105515 -0.097855 0.130954 0.104139 0.107055 0.092186 -0.344810 0.176522 0.163960 0.159733 -0.343761 0.176796 0.162043 0.160110 -0.343504 0.175464 0.163000 0.158873 -0.343116 0.176002 0.163319 0.158269 -0.00000 -19.23229 -19.23212 -19.23125 -19.23116 -19.23044 -19.23031 -19.23021 -19.22953 -10.36749 -10.36740 -10.36670 -10.36574 -10.25789 -10.25443 -10.24694 -10.24622 -10.23891 -10.23860 -10.23635 -10.23544 -10.23435 -10.23389 -10.23378 -10.23356 -10.23266 -10.22951 -3.31440 -3.28424 -2.05787 -2.05609 -2.05166 -2.03128 -2.03065 -2.01224 -1.11768 -1.11158 -1.11068 -1.11016 -1.02485 -1.01935 -1.01791 -1.01712 -0.89454 -0.84249 -0.79208 -0.76319 -0.76188 -0.76066 -0.75945 -0.75859 -0.73905 -0.65316 -0.62892 -0.61596 -0.59179 -0.58269 -0.56989 -0.56838 -0.55120 -0.54307 -0.53882 -0.52738 -0.51472 -0.51235 -0.50930 -0.50536 -0.50315 -0.50119 -0.49824 -0.49001 -0.48783 -0.48678 -0.47707 -0.47123 -0.45859 -0.45082 -0.43458 -0.42479 -0.42266 -0.42195 -0.42143 -0.42005 -0.41628 -0.40420 -0.40356 -0.40283 -0.39776 -0.39359 -0.39311 -0.38371 -0.37454 -0.37283 -0.37116 -0.35101 -0.34721 -0.34528 -0.34492 -0.34166 -0.33874 -0.33815 -0.33650 -0.33175 -0.32366 -0.32308 -0.31548 -0.29381 -0.28808 -0.28652 -0.28020 -0.26270 -0.23916 -0.23501 -0.23362 -0.23116 -0.07954 -0.05124 -0.03708 -0.02605 -0.00577 0.00714 0.00808 0.01522 0.02097 0.03446 0.04615 0.05263 0.06081 0.06352 0.07964 0.08985 0.09378 0.09674 0.11284 0.11780 0.12233 0.13018 0.13627 0.13952 0.14253 0.14345 0.14519 0.14786 0.15158 0.15212 0.15432 0.15591 0.15994 0.16109 0.16738 0.17499 0.18066 0.18872 0.19710 0.20571 0.21056 0.21448 0.21920 0.23148 0.23354 0.23619 0.23877 0.24541 0.24703 0.27071 0.29263 0.29876 0.30822 0.31782 0.32678 0.33082 0.33591 0.34708 0.37107 0.37170 0.37407 0.38588 0.38918 0.39269 0.40329 0.40728 0.41007 0.41719 0.42494 0.43498 0.43694 0.44199 0.44423 0.45172 0.45396 0.46011 0.46785 0.47978 0.48051 0.48459 0.49042 0.49500 0.49725 0.50259 0.50641 0.52308 0.52975 0.53080 0.54146 0.54597 0.54881 0.55498 0.55779 0.56294 0.56343 0.56363 0.57418 0.57596 0.59626 0.60048 0.61427 0.61648 0.62080 0.62659 0.62894 0.63460 0.63589 0.64343 0.64696 0.65081 0.65720 0.66406 0.66857 0.67175 0.67748 0.68631 0.69390 0.70000 0.70089 0.70396 0.70608 0.70861 0.71025 0.71397 0.71821 0.72053 0.72233 0.72475 0.72559 0.73053 0.73091 0.73434 0.73626 0.74294 0.74796 0.75523 0.75761 0.76114 0.77319 0.77566 0.77759 0.78213 0.78816 0.79312 0.80214 0.81005 0.81703 0.82049 0.83238 0.83983 0.84171 0.84390 0.85177 0.85393 0.86701 0.87787 0.89508 0.90432 0.92234 0.93210 0.94730 0.96119 0.98025 1.00440 1.02238 1.06710 1.09200 1.10018 1.10995 1.11394 1.13238 1.14595 1.15504 1.16052 1.16689 1.17145 1.17785 1.19554 1.20608 1.21915 1.22700 1.24256 1.24914 1.25665 1.27099 1.27875 1.30327 1.31149 1.32708 1.34720 1.35337 1.36642 1.38049 1.39167 1.40327 1.43009 1.44117 1.45138 1.45836 1.47196 1.48076 1.49420 1.49662 1.50485 1.50987 1.51653 1.52140 1.54597 1.55745 1.57362 1.59639 1.59780 1.60055 1.60385 1.61729 1.63132 1.64284 1.64435 1.66921 1.70575 1.71062 1.73821 1.75430 1.77069 1.77665 1.78796 1.79728 1.80351 1.80461 1.81559 1.82569 1.83098 1.83837 1.84661 1.86400 1.87187 1.88914 1.89458 1.90696 1.93618 1.94529 1.96695 1.97777 1.99221 1.99442 2.00111 2.00634 2.03089 2.04139 2.06550 2.07095 2.09608 2.10171 2.10328 2.11441 2.11717 2.13474 2.14114 2.14506 2.16466 2.16918 2.19481 2.20313 2.20991 2.22603 2.22736 2.23503 2.24486 2.26652 2.26930 2.27741 2.27839 2.29074 2.29495 2.31310 2.33997 2.35621 2.39585 2.41677 2.43066 2.43356 2.43672 2.46134 2.48399 2.49880 2.52365 2.52897 2.56484 2.59158 2.60744 2.61479 2.62150 2.62352 2.62812 2.65013 2.66185 2.66509 2.67319 2.68478 2.70085 2.73918 2.76862 2.77012 2.77672 2.78611 2.78647 2.81198 2.82106 2.82985 2.83176 2.87092 2.87861 2.92473 2.95023 2.95752 2.96291 2.96379 2.97002 3.07551 3.07893 3.09071 3.09944 3.18360 3.19199 3.19333 3.19507 3.19710 3.36764 3.37010 3.37670 3.40291 3.41104 3.57072 3.57310 3.57694 3.58168 3.65540 3.65881 3.66846 3.67243 48.69816 48.89505 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 Rh O C O Rh O C O O C O O C O C C C C C H H C H H H H C C C C H H H H C H H H C H H H C H H H C H H H 0.051712 -0.365949 0.351647 -0.375985 0.588277 -0.376765 0.353507 -0.370578 -0.378533 0.347785 -0.363720 -0.377272 0.352552 -0.365883 -0.110609 0.111927 -0.159916 -0.026178 -0.118129 0.191567 0.164020 -0.187426 0.146573 0.141735 0.119211 0.188097 -0.178086 -0.160467 -0.107158 -0.094048 0.097412 0.107158 0.108376 0.091933 -0.342667 0.175736 0.159996 0.158715 -0.344208 0.175567 0.159638 0.159892 -0.343743 0.175268 0.161606 0.158688 -0.346218 0.172916 0.163270 0.158755 -0.00000 -7.50425080e-01 4.93500058e-01 -4.56595855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9074 1.2544 -1.1606 2.5609 -187.1075 -166.5654 -181.0078 3.5424 -15.4445 3.9613 -8.8806 11.6615 -2.7809 3.5424 -15.4445 3.9613 135.7608 -17.0443 30.0628 44.7627 -1.5818 12.8100 58.2839 -1.3644 5.6855 2.0943 -6929.2733 -3016.4992 -2511.5639 36.6685 -220.9037 34.8313 46.0293 -58.4804 -10.0383 -1638.5418 -1548.1529 -967.8845 3.0826 18.2027 -22.8414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1519.9129738 3.642E-9 3.726E-6 -10.4011487,6.3930012,4.0081475,5.2010741,-9.2099862,3.8136897 C01 [X(C18H22O8Rh2)] -0.8862068 0.4669984 -0.1082121 0.000006080 -0.000000249 0.000007938 -0.000009402 0.000003578 -0.000002961 0.000005740 0.000004093 -0.000001804 -0.000009219 0.000003324 0.000000724 0.000001559 -0.000000979 -0.000004241 0.000001373 -0.000000457 -0.000001490 -0.000002894 0.000000728 -0.000001185 0.000002177 -0.000000125 0.000000721 -0.000003187 0.000005438 0.000001571 0.000005621 -0.000004490 -0.000000856 -0.000004574 0.000005289 0.000001843 0.000008930 -0.000003406 0.000010860 -0.000009220 0.000004960 -0.000007570 0.000007911 -0.000002567 0.000007098 -0.000000850 0.000003110 0.000003698 0.000002685 -0.000002549 -0.000003387 0.000001829 -0.000004208 -0.000007546 -0.000000052 -0.000001888 -0.000002184 -0.000003811 0.000001048 -0.000000841 0.000000111 -0.000002905 -0.000002487 -0.000002919 -0.000005835 -0.000003164 -0.000000326 -0.000000279 -0.000003893 -0.000002491 -0.000000413 -0.000004229 -0.000001680 -0.000003738 -0.000004282 -0.000002328 -0.000000005 -0.000002958 -0.000001889 0.000000611 -0.000001436 -0.000000274 -0.000002724 0.000000062 0.000000099 -0.000005380 0.000001455 0.000004247 -0.000003828 -0.000000518 0.000000567 -0.000000658 0.000001734 0.000002532 -0.000004085 0.000000759 0.000002575 -0.000004098 0.000002370 0.000001470 -0.000002996 0.000000444 -0.000000385 -0.000000663 -0.000001480 0.000001213 0.000000975 0.000003011 0.000007426 -0.000003402 0.000006891 0.000002516 -0.000003918 0.000005404 0.000004567 -0.000000152 0.000004856 -0.000000729 -0.000000418 -0.000000897 0.000000821 -0.000001376 -0.000000067 -0.000000951 -0.000001521 -0.000002211 -0.000000700 0.000000794 -0.000000937 -0.000004359 0.000004090 -0.000002818 -0.000003061 0.000003756 -0.000003958 -0.000003640 0.000004846 -0.000003487 -0.000003811 0.000005692 -0.000002291 0.000001608 0.000006163 0.000006339 -0.000003293 0.000004390 0.000001580 0.000001511 0.000001444 0.000001532 0.000000875 0.000004983 0.000004293 549.9987999999998 AuxInfo=1/0/N:3;7;10;13;15;16;17;18;19;22;27;28;29;30;35;39;43;47;2;4;6;8;9;11;12;14;1;5;20;21;23;24;25;26;31;32;33;34;36;37;38;40;41;42;44;45;46;48;49;50/rA:50nRhO0C0O0RhO0C0O0O0C0O0O0C0O0C0C0C0C0C0H0H0C0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1722,.494,-.3762;-.1095,2.01,1.0104;.8634,2.1079,1.8119;1.8545,1.3314,1.8516;1.9468,-.2189,.5262;2.8475,.9999,-.8495;2.142,1.6489,-1.6679;.8771,1.6462,-1.7084;.9262,-1.3971,1.8491;-.3352,-1.3925,1.8188;-1.0452,-.7256,1.0147;1.9588,-1.7494,-.8235;.9869,-1.871,-1.6168;-.0118,-1.0983,-1.6718;-2.2996,.576,-1.5517;-3.3132,-.2623,-.9109;-2.0597,1.854,-1.1266;-3.8992,.1635,.2994;-2.8587,2.4545,-.0117;-1.4477,2.5197,-1.7428;-1.8726,.2187,-2.4919;-3.3759,1.406,.9685;-2.2595,3.2057,.5248;-3.7033,2.9999,-.4823;-4.1463,1.8407,1.6267;-2.5342,1.0987,1.6166;-4.8905,-.6261,.8808;-3.7152,-1.4694,-1.4948;-4.7012,-2.253,-.8986;-5.2929,-1.827,.2912;-3.2447,-1.7913,-2.4292;-5.0103,-3.194,-1.3631;-6.0719,-2.4321,.7649;-5.3524,-.2992,1.8185;.9893,-3.0459,-2.5517;.4211,-3.8675,-2.0809;.4913,-2.7863,-3.4977;2.0163,-3.393,-2.7359;2.8555,2.467,-2.7056;3.0204,1.8353,-3.5964;2.2445,3.331,-3.0054;3.8355,2.7958,-2.3302;.8398,3.2665,2.7666;1.2032,4.1655,2.2383;-.1895,3.4641,3.102;1.4973,3.0746,3.6266;-1.0651,-2.2163,2.84;-1.2493,-1.5881,3.7295;-2.0379,-2.5428,2.4432;-.4582,-3.0806,3.1469; Gaussian 16 GINC-A1 YUMCAO hexane opt TS ES64L-G16RevC.01 144 C1[X(C18H22O8Rh2)] RPBE1PBE def2SVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPP 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 0 549.9987999999998 AuxInfo=1/0/N:3;7;10;13;15;16;17;18;19;22;27;28;29;30;35;39;43;47;2;4;6;8;9;11;12;14;1;5;20;21;23;24;25;26;31;32;33;34;36;37;38;40;41;42;44;45;46;48;49;50/rA:50nRhO0C0O0RhO0C0O0O0C0O0O0C0O0C0C0C0C0C0H0H0C0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1722,.494,-.3762;-.1095,2.01,1.0104;.8634,2.1079,1.8119;1.8545,1.3314,1.8516;1.9468,-.2189,.5262;2.8475,.9999,-.8495;2.142,1.6489,-1.6679;.8771,1.6462,-1.7084;.9262,-1.3971,1.8491;-.3352,-1.3925,1.8188;-1.0452,-.7256,1.0147;1.9588,-1.7494,-.8235;.9869,-1.871,-1.6168;-.0118,-1.0983,-1.6718;-2.2996,.576,-1.5517;-3.3132,-.2623,-.9109;-2.0597,1.854,-1.1266;-3.8992,.1635,.2994;-2.8587,2.4545,-.0117;-1.4477,2.5197,-1.7428;-1.8726,.2187,-2.4919;-3.3759,1.406,.9685;-2.2595,3.2057,.5248;-3.7033,2.9999,-.4823;-4.1463,1.8407,1.6267;-2.5342,1.0987,1.6166;-4.8905,-.6261,.8808;-3.7152,-1.4694,-1.4948;-4.7012,-2.253,-.8986;-5.2929,-1.827,.2912;-3.2447,-1.7913,-2.4292;-5.0103,-3.194,-1.3631;-6.0719,-2.4321,.7649;-5.3524,-.2992,1.8185;.9893,-3.0459,-2.5517;.4211,-3.8675,-2.0809;.4913,-2.7863,-3.4977;2.0163,-3.393,-2.7359;2.8555,2.467,-2.7056;3.0204,1.8353,-3.5964;2.2445,3.331,-3.0054;3.8355,2.7958,-2.3302;.8398,3.2665,2.7666;1.2032,4.1655,2.2383;-.1895,3.4641,3.102;1.4973,3.0746,3.6266;-1.0651,-2.2163,2.84;-1.2493,-1.5881,3.7295;-2.0379,-2.5428,2.4432;-.4582,-3.0806,3.1469; hexane opt TS Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 103 16 12 16 103 16 12 16 16 12 16 16 12 16 12 12 12 12 12 1 1 12 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 102.9048000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 229.5000000 5.6000000 3.6000000 5.6000000 229.5000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/l101.exe) Structure from the checkpoint file: "/scratch/yumcao/23541/Gau-3384379.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 9 10 10 12 13 13 15 15 15 16 16 17 17 18 18 19 19 19 22 22 27 27 28 28 29 29 30 35 35 35 39 39 39 43 43 43 47 47 47 2 5 8 11 14 21 3 4 43 5 6 9 12 7 8 39 10 11 47 13 14 35 16 17 21 18 28 19 20 22 27 22 23 24 25 26 30 34 29 31 30 32 33 36 37 38 40 41 42 44 45 46 48 49 50 2.0554 2.411 2.0502 2.0455 2.059 2.7283 1.2643 1.2597 1.5015 2.0417 2.0468 2.0445 2.0407 1.2605 1.2656 1.5016 1.2617 1.2632 1.5014 1.2604 1.264 1.5015 1.4631 1.368 1.0927 1.4105 1.3999 1.4973 1.0943 1.5051 1.3943 1.5256 1.1005 1.1102 1.1026 1.1059 1.3971 1.0952 1.3933 1.0945 1.3954 1.094 1.0943 1.1044 1.1001 1.0996 1.1044 1.0999 1.0998 1.1042 1.1005 1.0994 1.1045 1.1001 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 5 5 5 5 8 8 11 11 14 1 2 2 4 3 1 1 1 1 4 4 6 9 5 6 6 8 1 5 9 9 11 1 5 12 12 14 1 16 16 17 15 15 18 15 15 19 16 16 22 17 17 17 22 22 23 1 18 18 18 19 19 25 18 18 30 16 16 29 28 28 30 27 27 29 13 13 13 36 36 37 7 7 7 40 40 41 3 3 3 44 44 45 10 10 10 48 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 6 7 7 7 8 9 10 10 10 11 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 30 30 30 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 5 8 11 21 8 11 14 21 14 21 14 21 21 3 4 43 43 5 4 6 9 12 6 9 12 12 7 8 39 39 7 10 11 47 47 10 13 14 35 35 13 17 21 21 18 28 28 19 20 20 22 27 27 22 23 24 23 24 24 15 19 25 26 25 26 26 30 34 34 29 31 31 30 32 32 29 33 33 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 86.4905 90.4747 89.6576 128.0642 87.6838 86.8097 86.4698 143.9231 89.1924 82.6337 89.9994 101.6007 58.8405 120.5435 125.2908 116.7922 117.8999 118.8914 88.7808 87.6577 88.4989 88.8153 90.2345 89.7109 89.9705 89.9227 119.7823 125.3846 117.5959 116.9995 119.4704 118.7792 125.3935 117.8851 116.7021 120.5113 118.9569 125.2868 117.7872 116.9059 120.4589 121.376 117.4011 120.2846 119.3852 120.686 119.9243 120.8249 119.4362 118.2771 119.0884 118.833 121.9583 112.5617 110.2559 106.6998 109.9119 110.6144 106.5852 62.8277 113.5549 110.3586 107.2072 110.4544 108.0259 106.9444 121.0331 119.2018 119.7634 120.6408 119.0867 120.2724 119.5519 120.1319 120.3159 120.0098 119.8469 120.1433 108.4126 110.492 110.6596 108.0144 108.4861 110.685 108.4628 110.633 110.511 108.2045 108.2536 110.686 108.5903 110.304 110.6867 107.9041 108.6391 110.6332 108.4688 110.3329 110.6548 108.1676 108.3143 110.8136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A103 A104 A105 A106 A107 A108 A109 A110 2 8 4 6 2 8 4 6 1 1 5 5 1 1 5 5 14 11 12 9 14 11 12 9 5 2 1 1 5 2 1 1 -1 -1 -1 -1 -2 -2 -2 -2 172.9603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1323 177.5962 176.1566 180.0487 185.5251 180.3036 179.9727 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 5 8 11 21 2 2 2 2 8 8 8 8 11 11 11 11 14 14 14 14 21 21 21 21 2 5 14 21 2 5 14 21 5 8 11 21 2 5 8 11 14 1 1 2 43 2 2 2 4 4 4 3 3 3 1 4 12 1 4 12 1 6 9 5 5 6 39 6 6 6 8 8 8 5 5 9 47 9 9 9 11 11 11 5 5 12 35 12 12 12 14 14 14 17 17 21 21 16 16 21 21 16 17 15 15 28 28 15 15 18 18 15 15 15 20 20 20 16 16 16 27 27 27 16 16 22 22 17 17 17 23 23 23 24 24 24 18 18 34 34 16 16 31 31 28 28 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 10 10 10 10 10 10 10 10 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 27 27 27 27 28 28 28 28 29 29 29 29 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 14 14 14 14 21 21 21 21 21 3 3 4 4 43 43 43 43 43 43 5 5 5 6 6 6 9 9 9 12 12 12 7 7 8 8 39 39 39 39 39 39 10 10 11 11 47 47 47 47 47 47 13 13 14 14 35 35 35 35 35 35 16 16 16 16 17 17 17 17 21 21 18 18 18 18 28 28 28 28 19 19 19 19 19 19 22 22 22 22 22 22 27 27 27 27 22 22 22 22 22 22 22 22 22 30 30 30 30 29 29 29 29 30 30 30 30 3 3 3 3 4 6 9 12 4 6 9 12 4 6 9 12 4 6 9 12 4 6 9 12 7 7 7 7 10 10 10 10 13 13 13 13 15 15 15 15 15 4 43 5 5 44 45 46 44 45 46 1 6 9 7 7 7 10 10 10 13 13 13 8 39 1 1 40 41 42 40 41 42 11 47 1 1 48 49 50 48 49 50 14 35 1 1 36 37 38 36 37 38 18 28 18 28 19 20 19 20 1 1 22 27 22 27 29 31 29 31 22 23 24 22 23 24 19 25 26 19 25 26 30 34 30 34 18 25 26 18 25 26 18 25 26 29 33 29 33 30 32 30 32 27 33 27 33 -0.3778 -88.028 86.4469 -169.0321 0.3798 -89.9048 90.1225 -179.9237 90.9979 0.7133 -179.2594 -89.3056 -89.4725 -179.7571 0.2702 90.224 -179.6689 90.0465 -89.9262 0.0276 165.1302 74.8455 -105.1271 -15.1734 86.199 -0.2693 -86.7686 -145.4392 -86.3949 0.1092 86.5736 144.6887 0.5808 88.3099 -86.2228 170.1856 -41.0553 158.423 -125.8556 57.746 140.6149 0.0683 178.525 0.3991 -178.0421 -81.1097 36.9429 159.7174 97.4649 -144.4824 -21.7079 -0.5315 87.1207 -89.0362 -1.4411 -90.2113 87.3745 -0.7482 88.0398 -89.5652 -0.6395 -88.2973 87.8606 1.7162 -176.6053 -0.8317 177.4988 89.9272 -151.5408 -28.5935 -88.537 29.995 152.9423 1.0938 -177.2513 -0.7748 177.5878 90.0866 -151.5972 -28.5957 -88.4033 29.9129 152.9144 1.3343 -176.978 -1.3186 177.0072 93.6164 -148.1951 -25.2437 -84.8388 33.3496 156.301 -10.6039 168.6274 -179.5462 -0.3149 -1.8316 -167.8008 166.7958 0.8266 -117.1254 73.8058 -5.6707 178.2374 175.0921 -0.9998 -178.6095 1.3414 0.6176 -179.4314 28.2686 151.3916 -93.2443 -165.6036 -42.4806 72.8836 32.0526 156.6911 -87.183 -151.9828 -27.3443 88.7816 0.7123 -179.7645 -175.2623 4.2609 -41.9226 -166.5095 76.844 -165.2377 70.1755 -46.4711 77.3354 -47.2514 -163.8979 -0.0301 179.9279 -179.5507 0.4073 0.0728 179.8883 -179.8775 -0.062 -0.3689 179.6733 179.8159 -0.1419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00010 0.00018 0.00020 0.00025 0.00078 0.00320 0.00417 0.00731 0.00747 0.00792 0.00828 0.00854 0.01093 0.01171 0.01199 0.01225 0.01443 0.01645 0.01767 0.01839 0.01959 0.02241 0.02319 0.02555 0.02733 0.02768 0.02979 0.03160 0.03390 0.03466 0.03521 0.03566 0.03699 0.03915 0.04043 0.04240 0.04295 0.04542 0.04976 0.05342 0.05350 0.05361 0.05371 0.05544 0.05553 0.05553 0.05556 0.05917 0.06314 0.07203 0.07325 0.07582 0.08065 0.08330 0.08704 0.08772 0.09197 0.10336 0.10770 0.10815 0.10852 0.11448 0.11528 0.11878 0.12096 0.12256 0.12325 0.12333 0.12337 0.12360 0.12364 0.12479 0.13157 0.13225 0.13240 0.13278 0.13647 0.13779 0.13828 0.13835 0.13893 0.14399 0.14920 0.17765 0.18463 0.18755 0.19108 0.19624 0.19782 0.20562 0.21673 0.21696 0.21819 0.21836 0.21870 0.21967 0.22373 0.23423 0.27614 0.28452 0.30389 0.31397 0.32220 0.32401 0.32409 0.32641 0.33130 0.33453 0.34011 0.34211 0.34234 0.34248 0.34279 0.34525 0.34614 0.35068 0.35145 0.35146 0.35183 0.35253 0.35286 0.35315 0.35354 0.35922 0.36138 0.36243 0.36337 0.36412 0.38656 0.40604 0.43304 0.48144 0.48998 0.51875 0.52656 0.53685 0.54031 0.54191 0.56561 0.60251 0.64253 0.64849 0.65639 1.02173 Angle between quadratic step and forces= 72.34 degrees. 1 2 3 0.00476833 0.00005480 0.00000001 0.00005319 0.00000006 0.00000006 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 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 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 3.88423 4.55604 3.87423 3.86545 3.89103 5.15572 2.38918 2.38046 2.83751 3.85821 3.86780 3.86359 3.85638 2.38207 2.39159 2.83767 2.38424 2.38707 2.83728 2.38177 2.38853 2.83737 2.76476 2.58522 2.06489 2.66553 2.64552 2.82954 2.06788 2.84418 2.63483 2.88296 2.07970 2.09791 2.08357 2.08979 2.64014 2.06963 2.63304 2.06839 2.63697 2.06735 2.06795 2.08695 2.07896 2.07789 2.08704 2.07846 2.07831 2.08666 2.07963 2.07758 2.08713 2.07889 2.07840 1.50954 1.57908 1.56482 2.23514 1.53037 1.51511 1.50918 2.51193 1.55670 1.44223 1.57079 1.77327 1.02696 2.10388 2.18674 2.03841 2.05774 2.07505 1.54952 1.52992 1.54460 1.55012 1.57489 1.56575 1.57028 1.56945 2.09060 2.18837 2.05244 2.04203 2.08515 2.07309 2.18853 2.05748 2.03684 2.10332 2.07619 2.18667 2.05578 2.04039 2.10240 2.11841 2.04904 2.09936 2.08366 2.10637 2.09307 2.10879 2.08455 2.06432 2.07848 2.07403 2.12857 1.96457 1.92433 1.86226 1.91832 1.93059 1.86026 1.09655 1.98191 1.92612 1.87112 1.92779 1.88541 1.86653 2.11243 2.08046 2.09027 2.10558 2.07845 2.09915 2.08657 2.09670 2.09991 2.09457 2.09172 2.09690 1.89216 1.92845 1.93137 1.88521 1.89344 1.93182 1.89303 1.93091 1.92878 1.88852 1.88938 1.93183 1.89526 1.92517 1.93185 1.88328 1.89611 1.93091 1.89314 1.92567 1.93129 1.88788 1.89044 1.93406 3.01873 3.14390 3.09964 3.07451 3.14244 3.23802 3.14689 3.14112 -0.00659 -1.53638 1.50878 -2.95017 0.00663 -1.56914 1.57293 -3.14026 1.58821 0.01245 -3.12867 -1.55868 -1.56159 -3.13735 0.00472 1.57471 -3.13581 1.57161 -1.56951 0.00048 2.88207 1.30630 -1.83481 -0.26483 1.50446 -0.00470 -1.51440 -2.53839 -1.50788 0.00191 1.51099 2.52529 0.01014 1.54130 -1.50487 2.97030 -0.71655 2.76500 -2.19659 1.00786 2.45419 0.00119 3.11585 0.00697 -3.10742 -1.41563 0.64478 2.78760 1.70108 -2.52169 -0.37887 -0.00928 1.52054 -1.55397 -0.02515 -1.57448 1.52497 -0.01306 1.53658 -1.56321 -0.01116 -1.54108 1.53346 0.02995 -3.08234 -0.01452 3.09794 1.56952 -2.64489 -0.49905 -1.54526 0.52351 2.66935 0.01909 -3.09362 -0.01352 3.09949 1.57231 -2.64587 -0.49909 -1.54293 0.52208 2.66886 0.02329 -3.08885 -0.02301 3.08936 1.63391 -2.58649 -0.44059 -1.48072 0.58206 2.72797 -0.18507 2.94310 -3.13367 -0.00550 -0.03197 -2.92868 2.91114 0.01443 -2.04422 1.28815 -0.09897 3.11083 3.05593 -0.01745 -3.11732 0.02341 0.01078 -3.13167 0.49338 2.64228 -1.62742 -2.89033 -0.74143 1.27206 0.55942 2.73478 -1.52163 -2.65260 -0.47725 1.54953 0.01243 -3.13748 -3.05890 0.07437 -0.73169 -2.90614 1.34118 -2.88394 1.22479 -0.81107 1.34976 -0.82469 -2.86056 -0.00052 3.14033 -3.13375 0.00711 0.00127 3.13964 -3.13945 -0.00108 -0.00644 3.13589 3.13838 -0.00248 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 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Displacement| 0.000007 0.000001 0.042981 0.004769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.158975e-07 def2SVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 486 A 456 A 456 848 486 114 114 3584.7968576716 50 50 50 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0687946207 PCM UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.055445 0.000000 2.909394 1.264298 0.000000 3.125965 2.241754 1.259688 0.000000 2.410950 3.070967 2.870620 2.041676 0.000000 3.098149 3.636454 3.499610 2.896868 2.046752 0.000000 2.890987 3.517590 3.735591 3.545524 2.888106 1.260537 0.000000 2.050156 2.915102 3.550456 3.705149 3.101017 2.244593 1.265576 0.000000 3.120015 3.658423 3.505708 2.882080 2.044522 4.088973 4.808981 4.681853 0.000000 2.898861 3.504418 3.699840 3.495000 2.873270 4.792997 5.248235 4.810828 1.261684 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5.628995 4.537575 2.480996 1.410536 2.876627 0.000000 3.345702 2.966476 4.159208 5.191047 5.525302 5.947992 5.329057 4.181876 5.711550 4.951525 3.801904 6.445099 6.006235 4.845901 2.492547 2.897550 1.497329 2.535329 0.000000 2.756471 3.103329 4.259836 5.023563 4.916415 4.642953 3.694564 2.483719 5.820503 5.406282 4.277538 5.538463 5.022153 3.893217 2.130816 3.451294 1.094274 3.966377 2.234245 0.000000 2.728287 4.310843 5.438477 5.830566 4.887627 5.058457 4.340712 3.195684 5.411866 4.851993 3.724526 4.619156 3.648270 2.422768 1.092694 2.192251 2.138503 3.449846 3.481724 2.456919 0.000000 3.592198 3.321994 4.378965 5.304948 5.582772 6.496237 6.120202 5.031013 5.209652 4.219075 3.158751 6.451850 6.037927 4.955741 2.863281 2.513774 2.514422 1.505076 1.525596 3.508440 3.955189 0.000000 3.538722 2.507635 3.551691 4.711573 5.424166 5.730319 5.158017 4.154238 5.752267 5.149888 4.143642 6.645711 6.395264 5.329356 3.350949 3.898515 2.143404 3.463309 1.100530 2.504290 4.262908 2.163847 0.000000 4.331295 4.015418 5.187847 6.254637 6.580433 6.859215 6.115449 4.931130 6.797148 5.994390 4.815140 7.398092 6.856498 5.642479 2.998207 3.313269 2.104709 2.948650 1.110166 2.628159 3.889086 2.180025 1.772321 0.000000 4.649598 4.087008 5.020178 6.026537 6.525246 7.466708 7.101664 6.032794 6.021810 5.001482 4.071450 7.494242 7.116635 6.050709 3.887344 3.399381 3.454622 2.153035 2.172271 4.369959 4.976226 1.102575 2.576305 2.446994 0.000000 3.149031 2.660230 3.549646 4.401141 4.796344 5.920700 5.740906 4.795030 4.272863 3.329093 2.430543 5.852607 5.627856 4.690729 3.219694 2.974467 2.884561 2.114937 2.143484 3.805941 4.253467 1.105867 2.388939 3.063780 1.774634 0.000000 5.009708 5.461012 6.437991 7.090023 6.858603 8.094111 7.818408 6.718012 5.946863 4.713604 3.848852 7.146940 6.506286 5.526290 3.751596 2.414658 4.265394 1.394291 3.796610 5.350875 4.603934 2.535901 4.661677 4.051544 2.682326 3.011350 0.000000 4.202339 5.602088 6.685409 7.075648 6.140642 7.041595 6.637867 5.553534 5.720962 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4.993540 5.380721 5.944426 6.505934 7.177240 6.129396 4.341878 7.160040 7.687837 7.928123 8.228730 6.853347 7.225657 5.072964 5.978549 7.002403 4.417660 6.118020 7.825452 8.176827 0.000000 4.720260 6.662052 7.145255 6.674428 4.736854 5.576380 5.793401 5.545043 4.669395 4.680354 4.648078 2.903768 2.126392 2.832540 5.237136 5.320867 6.308791 6.370296 7.416627 6.663621 4.703987 7.178169 8.000421 8.168742 8.197012 6.860727 6.891455 4.817015 5.499304 6.514611 4.227303 5.519887 7.233145 7.827625 1.104369 0.000000 4.576488 6.609722 7.230688 6.886852 4.990223 5.186548 5.073857 4.795519 5.541445 5.557997 5.193179 3.221791 2.149712 2.537023 4.783459 5.247509 5.801895 6.511256 7.130247 5.915515 3.953467 7.244130 7.723475 7.756793 8.317186 7.099561 7.266508 4.841562 5.831087 6.980887 4.011165 5.915285 7.833987 8.282327 1.100140 1.783649 0.000000 5.046403 6.909867 7.229876 6.587215 4.552093 4.852565 5.155348 5.267521 5.118062 5.502449 5.527644 2.522307 2.151383 3.242093 5.981854 6.444769 6.836250 7.540243 8.085760 6.924292 5.312966 8.113471 8.512237 8.869161 9.186989 7.734812 8.272857 6.171751 7.056862 8.064690 5.507918 7.162189 8.865538 9.198454 1.099570 1.788506 1.809407 0.000000 4.299432 4.775853 4.950229 4.802025 4.299290 2.365908 1.501632 2.362648 6.276823 6.748742 6.264818 4.703645 4.847205 4.690598 5.610916 6.980081 5.198815 7.743490 6.317328 4.409870 5.239784 7.311231 6.094594 6.945836 8.257413 7.042868 9.079022 7.754688 9.090953 9.685756 7.444507 9.783603 10.758412 9.771795 5.822190 6.814863 5.814931 5.919851 0.000000 4.728704 5.572190 5.828888 5.594061 4.729447 2.876308 2.127214 2.862487 6.669871 7.141571 6.659471 4.654654 4.668033 4.637296 5.836864 7.192006 5.648637 8.114957 6.913502 4.885473 5.270168 7.869822 6.836609 7.500782 8.867964 7.653165 9.417260 7.791392 9.144038 9.881039 7.332453 9.735114 10.949923 10.197057 5.389086 6.447856 5.269217 5.392920 1.104415 0.000000 4.560855 4.838734 5.158449 5.266973 5.016221 3.231987 2.151421 2.527977 6.903558 7.227635 6.590813 5.536512 5.529108 5.146716 5.509299 6.941604 4.923148 7.661576 5.981044 3.985545 5.186597 7.147435 5.723971 6.469311 8.032356 7.012975 9.037065 7.800265 9.157567 9.709983 7.529974 9.894663 10.797736 9.703658 6.515064 7.483205 6.382569 6.733282 1.099876 1.785620 0.000000 5.017734 5.228836 5.144278 4.853478 4.562243 2.528569 2.149830 3.234290 6.596277 7.221494 6.885456 5.143034 5.513840 5.513589 6.570672 7.903772 6.090093 8.583114 7.092561 5.322951 6.265023 8.050915 6.743050 7.764715 8.959803 7.683143 9.907697 8.712260 10.020674 10.562613 8.436809 10.726639 11.621861 10.545533 6.501897 7.491305 6.611042 6.463353 1.099795 1.786109 1.809385 0.000000 4.311442 2.358923 1.501545 2.368882 4.288694 4.716436 4.896712 4.759520 4.753797 4.897466 4.749706 6.269033 6.755035 6.283048 5.978556 6.574491 5.055655 6.178549 4.696520 5.111293 6.655736 4.946444 3.825662 5.591689 5.309772 4.172040 7.179456 7.831840 8.637217 8.347555 8.322312 9.644532 9.178989 7.208091 8.255540 8.635325 8.717807 8.718458 5.886191 6.876846 5.940839 5.930730 0.000000 4.712424 2.806617 2.128632 2.933561 4.765147 4.717949 4.740572 4.693585 5.583034 5.782141 5.520412 6.703087 7.165737 6.668767 6.286339 7.065382 5.226062 6.768267 4.948589 5.058121 6.885660 5.495009 3.980907 5.730100 5.864753 4.874359 7.869808 8.359362 9.268112 9.049832 8.777895 10.282950 9.931078 7.942594 8.659895 9.154034 9.040770 9.084850 5.482407 6.540273 5.410812 5.447611 1.104212 0.000000 4.573844 2.548672 2.147678 3.207824 4.976266 5.559716 5.611010 5.251933 5.142562 5.025373 4.758454 6.870652 7.219072 6.605797 5.869482 6.304489 4.896031 5.701797 4.223596 5.093809 6.682622 4.352115 3.315700 5.040800 4.524160 3.646777 6.615286 7.609297 8.309345 7.870249 8.218710 9.354556 8.650466 6.516514 8.702575 8.999381 9.115247 9.271856 6.632825 7.604260 6.575903 6.793868 1.100493 1.782560 0.000000 5.046681 3.249579 2.151662 2.513328 4.545441 5.114919 5.520880 5.557635 4.845760 5.155633 5.265734 6.579289 7.225817 6.911094 6.890175 7.407038 6.060939 6.976197 5.709317 6.149084 7.546427 5.796399 4.873666 6.628394 6.113307 4.919074 7.876410 8.605089 9.342471 9.014278 9.101394 10.321887 9.788095 7.846650 8.711470 9.051332 9.279952 9.087371 6.504615 7.485084 6.678860 6.405316 1.099406 1.789962 1.808997 0.000000 4.299617 4.703350 4.845024 4.699678 4.291278 6.266166 6.748842 6.275213 2.370246 1.501424 2.356768 4.773142 4.918595 4.766003 5.348591 4.789647 5.769718 4.488875 5.758849 6.601330 5.916910 4.686473 6.015404 6.723555 5.236842 3.826769 4.582601 5.135271 5.215290 4.951932 5.717938 5.846893 5.424066 4.806117 5.829182 5.399125 6.550857 6.478440 8.249668 8.633234 8.711722 8.710185 5.804770 6.799557 5.753469 5.931115 0.000000 4.727832 4.651740 4.669145 4.656554 4.727713 6.667017 7.149270 6.674809 2.881838 2.127144 2.855895 5.572046 5.802032 5.562820 5.803260 5.248898 6.007207 4.675054 5.738377 6.845417 6.508389 4.594628 5.854240 6.694161 4.956933 3.651658 4.722160 5.778287 5.811833 5.313179 6.477068 6.531391 5.723570 4.706196 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1.811002 0.000000 C18H22O8Rh2 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 0 549.9987999999998 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0.2274372 0.1309168 0.1236365 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 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 482 482 482 482 482 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1519.91297377878 -1519.91297378 1 1.368866263934e+03 -1.067484513336e+04 4.201337832597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026045014 LenY= 4025808332 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. 15405 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 4.26D+02 7.32D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 2.24D+02 2.89D+00. 150 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 4.74D+00 3.88D-01. 150 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 3.40D-02 2.94D-02. 150 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 9.85D-05 1.02D-03. 146 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 1.83D-07 4.06D-05. 52 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 2.48D-10 1.27D-06. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 3.31D-13 5.62D-08. 1 vectors produced by pass 8 Test12= 3.90D-14 1.00D-09 XBig12= 4.80D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-15 Solved reduced A of dimension 952 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.805 10.427 356.076 -6.136 -2.179 315.907 503.591 -0.988 404.914 33.361 -13.148 392.905 (Enter /opt/g16/l716.exe) PT17093.200S 2026-08-12T20:36:04.000 -19.23229 -19.23212 -19.23125 -19.23116 -19.23044 -19.23031 -19.23021 -19.22953 -10.36749 -10.36740 -10.36670 -10.36574 -10.25789 -10.25443 -10.24694 -10.24622 -10.23891 -10.23860 -10.23635 -10.23544 -10.23435 -10.23389 -10.23378 -10.23356 -10.23266 -10.22951 -3.31440 -3.28424 -2.05787 -2.05609 -2.05166 -2.03128 -2.03065 -2.01224 -1.11768 -1.11158 -1.11068 -1.11016 -1.02485 -1.01935 -1.01791 -1.01712 -0.89454 -0.84249 -0.79208 -0.76319 -0.76188 -0.76066 -0.75945 -0.75859 -0.73905 -0.65316 -0.62892 -0.61596 -0.59179 -0.58269 -0.56989 -0.56838 -0.55120 -0.54307 -0.53882 -0.52738 -0.51472 -0.51235 -0.50930 -0.50536 -0.50315 -0.50119 -0.49824 -0.49001 -0.48783 -0.48678 -0.47707 -0.47123 -0.45859 -0.45082 -0.43458 -0.42479 -0.42266 -0.42195 -0.42143 -0.42005 -0.41628 -0.40420 -0.40356 -0.40283 -0.39776 -0.39359 -0.39311 -0.38371 -0.37454 -0.37283 -0.37116 -0.35101 -0.34721 -0.34528 -0.34492 -0.34166 -0.33874 -0.33815 -0.33650 -0.33175 -0.32366 -0.32308 -0.31548 -0.29381 -0.28808 -0.28652 -0.28020 -0.26270 -0.23916 -0.23501 -0.23362 -0.23116 -0.07954 -0.05124 -0.03708 -0.02605 -0.00577 0.00714 0.00808 0.01522 0.02097 0.03446 0.04615 0.05263 0.06081 0.06352 0.07964 0.08985 0.09378 0.09674 0.11284 0.11780 0.12233 0.13018 0.13627 0.13952 0.14253 0.14345 0.14519 0.14786 0.15158 0.15212 0.15432 0.15591 0.15994 0.16109 0.16738 0.17499 0.18066 0.18872 0.19710 0.20571 0.21056 0.21448 0.21920 0.23148 0.23354 0.23619 0.23877 0.24541 0.24703 0.27071 0.29263 0.29876 0.30822 0.31782 0.32678 0.33082 0.33591 0.34708 0.37107 0.37170 0.37407 0.38588 0.38918 0.39269 0.40329 0.40728 0.41007 0.41719 0.42494 0.43498 0.43694 0.44199 0.44423 0.45172 0.45396 0.46011 0.46785 0.47978 0.48051 0.48459 0.49042 0.49500 0.49725 0.50259 0.50641 0.52308 0.52975 0.53080 0.54146 0.54597 0.54881 0.55498 0.55779 0.56294 0.56343 0.56363 0.57418 0.57596 0.59626 0.60048 0.61427 0.61648 0.62080 0.62659 0.62894 0.63460 0.63589 0.64343 0.64696 0.65081 0.65720 0.66406 0.66857 0.67175 0.67748 0.68631 0.69390 0.70000 0.70089 0.70396 0.70608 0.70861 0.71025 0.71397 0.71821 0.72053 0.72233 0.72475 0.72559 0.73053 0.73091 0.73434 0.73626 0.74294 0.74796 0.75523 0.75761 0.76114 0.77319 0.77566 0.77759 0.78213 0.78816 0.79312 0.80214 0.81005 0.81703 0.82049 0.83238 0.83983 0.84171 0.84390 0.85177 0.85393 0.86701 0.87787 0.89508 0.90432 0.92234 0.93210 0.94730 0.96119 0.98025 1.00440 1.02238 1.06710 1.09200 1.10018 1.10995 1.11394 1.13238 1.14595 1.15504 1.16052 1.16689 1.17145 1.17785 1.19554 1.20608 1.21915 1.22700 1.24256 1.24914 1.25665 1.27099 1.27875 1.30327 1.31149 1.32708 1.34720 1.35337 1.36642 1.38049 1.39167 1.40327 1.43009 1.44117 1.45138 1.45836 1.47196 1.48076 1.49420 1.49662 1.50485 1.50987 1.51653 1.52140 1.54597 1.55745 1.57362 1.59639 1.59780 1.60055 1.60385 1.61729 1.63132 1.64284 1.64435 1.66921 1.70575 1.71062 1.73821 1.75430 1.77069 1.77665 1.78796 1.79728 1.80351 1.80461 1.81559 1.82569 1.83098 1.83837 1.84661 1.86400 1.87187 1.88914 1.89458 1.90696 1.93618 1.94529 1.96695 1.97777 1.99221 1.99442 2.00111 2.00634 2.03089 2.04139 2.06550 2.07095 2.09608 2.10171 2.10328 2.11441 2.11717 2.13474 2.14114 2.14506 2.16466 2.16918 2.19481 2.20313 2.20991 2.22603 2.22736 2.23503 2.24486 2.26652 2.26930 2.27741 2.27839 2.29074 2.29495 2.31310 2.33997 2.35621 2.39585 2.41677 2.43066 2.43356 2.43672 2.46134 2.48399 2.49880 2.52365 2.52897 2.56484 2.59158 2.60744 2.61479 2.62150 2.62352 2.62812 2.65013 2.66185 2.66509 2.67319 2.68478 2.70085 2.73918 2.76862 2.77012 2.77672 2.78611 2.78647 2.81198 2.82106 2.82985 2.83176 2.87092 2.87861 2.92473 2.95023 2.95752 2.96291 2.96379 2.97002 3.07551 3.07893 3.09071 3.09944 3.18360 3.19199 3.19333 3.19507 3.19710 3.36764 3.37010 3.37670 3.40291 3.41104 3.57072 3.57310 3.57694 3.58168 3.65540 3.65881 3.66846 3.67243 48.69816 48.89505 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 Rh O C O Rh O C O O C O O C O C C C C C H H C H H H H C C C C H H H H C H H H C H H H C H H H C H H H 0.051711 -0.365949 0.351647 -0.375985 0.588277 -0.376764 0.353507 -0.370578 -0.378533 0.347785 -0.363720 -0.377272 0.352552 -0.365883 -0.110609 0.111927 -0.159916 -0.026179 -0.118129 0.191568 0.164020 -0.187426 0.146573 0.141735 0.119211 0.188098 -0.178086 -0.160467 -0.107158 -0.094048 0.097412 0.107158 0.108376 0.091933 -0.342667 0.175736 0.159996 0.158715 -0.344208 0.175567 0.159638 0.159892 -0.343743 0.175268 0.161606 0.158688 -0.346218 0.172916 0.163270 0.158755 -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 22 27 28 29 30 35 39 43 47 Rh O C O Rh O C O O C O O C O C C C C C C C C C C C C C C 0.051711 -0.365949 0.351647 -0.375985 0.588277 -0.376764 0.353507 -0.370578 -0.378533 0.347785 -0.363720 -0.377272 0.352552 -0.365883 0.053412 0.111927 0.031651 -0.026179 0.170179 0.119882 -0.086153 -0.063055 0.000000 0.014328 0.151780 0.150889 0.151820 0.148724 0.00000 -7.50425682e-01 4.93499101e-01 -4.56594439e-01 4.36804741e+02 1.04265331e+01 3.56076119e+02 -6.13571865e+00 -2.17851791e+00 3.15907050e+02 -7.7828 -0.0005 -0.0003 0.0003 6.3718 11.3744 23.7419 36.2164 38.7040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6315 36.1528 38.6538 48.0833 49.3380 54.6097 58.8247 61.6299 65.0091 68.8342 80.3880 85.7222 116.6307 126.1421 128.3599 140.1556 154.1293 161.8614 187.5180 197.6179 204.1628 218.9006 231.0724 242.9257 245.4193 247.9875 250.1295 293.4558 297.0348 298.1085 311.1647 317.6120 329.5859 332.7924 349.5987 359.6238 386.7904 389.6440 411.2873 442.2508 495.1329 513.4876 577.7420 589.5790 591.1284 597.9588 601.2617 605.7855 617.7076 630.4423 632.3378 633.2611 703.6782 719.4094 719.8148 739.8153 745.9540 753.3134 770.9441 772.5549 815.0000 847.4307 903.2993 916.4740 946.3608 974.5548 986.0551 987.4022 996.3422 1000.5797 1014.6323 1018.7363 1031.7181 1038.1015 1038.6707 1039.4286 1040.1621 1062.6102 1063.3223 1063.6478 1063.9623 1064.6544 1074.2139 1136.2200 1163.7916 1167.4393 1196.7941 1228.9262 1242.0334 1260.1013 1304.0117 1369.5696 1369.9583 1370.4596 1372.5270 1373.8498 1382.9763 1405.6970 1433.7467 1434.0662 1434.6202 1435.1920 1438.7229 1440.0190 1448.0817 1448.6355 1449.1508 1449.8663 1455.7833 1501.6324 1509.8823 1512.1297 1512.6786 1522.1887 1544.8948 1611.1718 1615.4187 1637.2623 1646.0737 1675.1903 1695.9302 1698.2871 3008.0704 3051.0047 3059.5904 3060.9686 3061.0919 3061.2851 3111.4103 3126.9836 3155.8124 3156.8905 3157.1700 3157.3652 3185.7903 3190.6665 3191.3610 3191.6756 3191.7661 3193.7463 3204.4826 3204.8602 3217.9199 3219.3868 4.5665 1.5912 1.9981 1.1943 1.1182 1.3460 3.7859 2.8595 2.8031 2.2354 4.3281 6.2217 4.6141 4.4591 5.7936 4.7318 11.2511 12.3772 4.5019 3.3248 11.8283 6.4994 3.4971 6.5211 6.3917 6.2921 6.5763 4.7367 7.4073 4.2822 2.8351 14.4177 6.1089 6.3766 8.9406 3.4859 8.8949 9.1838 3.3148 2.7814 4.3666 6.0520 3.1272 4.5842 4.5961 4.6097 4.8400 4.9461 2.6733 2.7539 2.8243 2.8306 2.1788 7.6133 7.6375 7.3698 7.2675 2.1942 2.7361 1.5308 2.5394 1.5185 1.4496 2.4475 3.0348 1.4045 5.8171 5.7223 5.8749 6.0369 1.2568 1.2872 1.8285 1.5305 1.5259 1.5353 1.5234 1.8400 1.9740 1.8809 1.8439 1.8478 2.0126 1.4899 1.1308 1.0804 1.1275 1.9605 1.7884 1.5681 1.3186 1.3054 1.3069 1.3058 1.2987 2.1520 1.4994 5.1868 1.0636 1.0657 1.0605 1.0563 1.1544 1.6484 1.0967 1.1010 1.0899 1.0961 1.1066 2.7467 6.5900 6.8587 7.0504 7.8600 3.2234 8.6369 8.7609 6.3318 9.1991 6.6441 7.0872 9.3945 1.0731 1.0634 1.0398 1.0398 1.0398 1.0395 1.1027 1.0929 1.1001 1.1007 1.1002 1.1001 1.0878 1.1091 1.1087 1.1090 1.1089 1.0892 1.0924 1.0894 1.0995 1.0966 0.0015 0.0012 0.0018 0.0016 0.0016 0.0024 0.0077 0.0064 0.0070 0.0062 0.0165 0.0269 0.0370 0.0418 0.0562 0.0548 0.1575 0.1911 0.0933 0.0765 0.2905 0.1835 0.1100 0.2267 0.2268 0.2280 0.2424 0.2403 0.3851 0.2242 0.1617 0.8569 0.3910 0.4161 0.6438 0.2656 0.7840 0.8215 0.3304 0.3205 0.6307 0.9402 0.6150 0.9389 0.9462 0.9711 1.0309 1.0694 0.6010 0.6449 0.6654 0.6688 0.6356 2.3215 2.3315 2.3766 2.3827 0.7336 0.9581 0.5383 0.9938 0.6425 0.6969 1.2112 1.6014 0.7859 3.3324 3.2871 3.4361 3.5610 0.7623 0.7871 1.1468 0.9718 0.9699 0.9773 0.9711 1.2241 1.3150 1.2537 1.2298 1.2340 1.3683 1.1332 0.9024 0.8676 0.9515 1.7445 1.6255 1.4670 1.3211 1.4427 1.4452 1.4449 1.4414 2.3931 1.6897 6.0385 1.2881 1.2912 1.2860 1.2820 1.4079 2.0140 1.3550 1.3613 1.3486 1.3575 1.3818 3.6491 8.8517 9.2400 9.5051 10.7303 4.5327 13.2096 13.4701 10.0004 14.6857 10.9853 12.0100 15.9641 5.7210 5.8321 5.7347 5.7400 5.7408 5.7397 6.2895 6.2963 6.4549 6.4631 6.4612 6.4613 6.5047 6.6525 6.6529 6.6559 6.6559 6.5456 6.6090 6.5925 6.7079 6.6964 0.0750 0.2945 0.4990 1.0673 0.4448 0.4036 0.1108 1.5911 1.4359 1.6903 1.0015 5.4763 2.9594 0.1345 1.0454 0.1265 0.0957 0.1552 5.2458 2.0251 0.2419 0.2807 5.5558 0.3506 0.1139 0.0476 0.2785 1.3042 2.5545 0.0653 3.7980 9.8332 10.0000 2.1575 7.8972 2.0639 86.5932 90.2816 4.8967 11.6312 3.4464 10.3027 11.2100 1.5058 0.8453 5.2276 0.2466 5.2780 0.0206 0.1331 18.1273 18.7881 7.5114 157.9625 168.6880 0.1118 2.5799 35.1296 13.5375 16.3119 34.9943 17.5140 3.0359 13.5264 1.8617 3.0687 1.5092 1.2523 0.2062 1.9101 5.5480 1.7890 11.1972 0.8268 1.2411 2.0942 3.9234 5.0176 14.8026 23.5244 32.2568 6.2773 8.7205 7.0010 3.4092 2.1632 2.4607 2.5165 9.1547 3.1409 8.3800 9.0028 8.7833 3.8767 3.7870 2.3749 4.2460 0.2286 6.4863 8.6873 43.5567 118.2863 10.8975 10.4390 43.7920 56.9323 42.4145 18.7025 17.3635 15.3868 532.1757 337.2820 888.9539 22.3152 12.7880 0.1313 0.1907 15.9236 3.5228 0.3352 67.1699 1353.5475 33.5704 15.7079 0.9349 0.8972 0.9819 0.8145 28.8205 8.9643 2.0774 1.8454 2.1840 2.2885 10.8601 1.5038 2.0296 1.4441 2.2244 1.0254 18.0479 6.5386 29.7419 3.1362 0.00 -0.03 -0.02 -0.03 -0.02 -0.03 -0.08 -0.01 0.02 -0.09 0.01 0.05 -0.01 0.01 0.01 0.02 0.08 0.03 0.03 0.04 0.02 0.02 -0.03 -0.00 -0.03 -0.07 -0.02 -0.03 -0.06 -0.03 -0.01 -0.02 -0.03 0.07 0.01 -0.05 0.07 -0.02 -0.03 0.03 -0.04 -0.00 -0.03 -0.06 0.01 -0.02 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