Gaussian 09 GINC-DALTON-N02 MUMA for 2nd C-H activation TS. EM64L-G09RevA.02 7-May-2021 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 150 150 C1[X(C21H19F10FeN)] C1[X(C21H19F10FeN)] UwB97XD Gen FTS #p opt=(modredundant, calcfc, ts, noeigentest) uwb97xd/gen guess=read pseudo=read scf=xqc freq 512.0604319999997 0 5 AuxInfo=1/0/N:8,10,9,11,7,5,6,46,45,47,44,42,43,3,4,49,50,48,51,52,2,36;31,30,32,35,33,34,41,40,37,39,38;1/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20);(2,3)(4,5)(7,8)(9,10);/CRV:8.3,9.3,10.3,11.3,12.3,13.3,22.2;1.2,2.3,3.3,4.3,5.3,6.3;/rA:52FeN4CCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3H2FFFFFC3C3C3C3C3C3FFFFF/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s1s30;s31;s32;s33;s30s34;s2;s35;s34;s33;s32;s30;;s36s42;s43;s44;s45;s42s46;s47;s46;s45;s44;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /home/support/apps/apps/gaussian/pgi/17.4/g09/l1.exe /tmp/Gau-17091.inp -scrdir=/tmp/ chk=FeTMP2-TS2-fix-ts.chk nprocshared=20 mem=40GB #p opt=(modredundant, calcfc, ts, noeigentest) uwb97xd/gen guess=read 1/5=1,10=4,11=1,14=-1,18=120,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-58,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-58,82=7,116=2/1,2,3 4/5=5,16=3/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,14=-1,18=20/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 for 2nd C-H activation 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 51 52 56 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 19 19 19 19 19 12 12 12 12 12 12 19 19 19 19 19 55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /home/support/apps/apps/gaussian/pgi/17.4/g09/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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 30 30 30 31 32 32 33 33 34 34 35 36 42 42 42 43 44 44 45 45 46 46 47 2 31 3 4 36 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 31 35 41 32 33 40 34 39 35 38 37 43 43 47 52 44 45 51 46 50 47 49 48 1.9566 2.0209 1.4946 1.495 1.2864 1.5391 1.5376 1.539 1.5391 1.5374 1.5391 1.5298 1.0963 1.0958 1.5298 1.0965 1.0958 1.0941 1.0963 1.0933 1.1024 1.0921 1.0933 1.1018 1.0921 1.0943 1.0897 1.0964 1.0943 1.0898 1.0962 1.3844 1.3874 1.3534 1.3844 1.3877 1.3526 1.3909 1.3344 1.3908 1.3307 1.3344 1.4367 1.3677 1.3845 1.4079 1.3795 1.3905 1.3531 1.3924 1.3358 1.3904 1.3334 1.335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 31 31 35 1 1 30 31 31 33 32 32 34 33 33 35 30 30 34 2 43 43 47 36 36 42 43 43 45 44 44 46 45 45 47 42 42 46 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 31 3 4 36 4 36 36 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 35 41 41 30 32 32 33 40 40 34 39 39 35 38 38 34 37 37 43 47 52 52 42 44 44 45 51 51 46 50 50 47 49 49 46 48 48 148.7553 114.4274 114.8527 94.9463 118.901 104.7305 104.6643 108.8501 106.2454 113.2699 109.8427 111.3034 107.1663 108.7788 106.3693 113.3138 109.8457 111.2597 107.1189 112.5869 108.39 109.1142 108.7155 110.6503 107.2143 112.5288 108.3843 109.1228 108.7637 110.657 107.2171 110.7986 109.4199 110.4712 109.4577 110.4367 106.141 110.1584 111.4161 111.9803 105.9795 108.2058 108.8725 110.1111 111.4562 111.9862 106.0956 108.2111 108.7566 109.3031 113.3694 111.066 107.2551 107.6725 107.9532 109.2697 113.4069 111.0986 107.2207 107.6608 107.9583 123.4631 118.9997 117.5371 121.5317 122.6116 115.8275 123.3757 119.1377 117.4864 118.6426 121.6421 119.7153 120.1203 119.9417 119.9378 118.5705 121.6762 119.7533 169.4668 126.2107 118.0238 115.7654 114.383 130.9263 114.6854 123.0631 119.9724 116.9645 119.2742 121.5619 119.1638 119.8785 120.089 120.0325 116.8881 122.6411 120.4708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 31 31 31 2 2 1 1 1 4 4 4 36 36 36 1 1 1 3 3 3 36 36 36 1 3 4 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 35 35 41 41 31 31 41 41 1 1 30 30 31 31 40 40 32 32 39 39 33 33 38 38 2 2 47 47 52 52 43 43 52 52 36 36 42 42 43 43 51 51 44 44 50 50 45 45 49 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 2 2 2 31 31 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 36 36 36 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 31 31 31 31 35 35 35 35 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 43 43 43 43 43 43 47 47 47 47 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 3 4 36 30 32 5 8 10 5 8 10 5 8 10 6 9 11 6 9 11 6 9 11 43 43 43 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 1 32 1 32 34 37 34 37 33 40 33 40 34 39 34 39 35 38 35 38 30 37 30 37 42 44 36 44 36 44 46 48 46 48 45 51 45 51 46 50 46 50 47 49 47 49 42 48 42 48 69.9426 -72.747 178.5827 87.7323 -90.2196 166.951 48.717 -68.667 -51.9697 -170.2037 72.4124 64.3986 -53.8353 -171.2193 -166.9776 -48.7094 68.7199 52.1011 170.3693 -72.2015 -64.3022 53.966 171.3953 0.2514 117.12 -117.0525 51.3783 -68.9217 174.6365 167.3206 47.0206 -69.4213 -74.1567 165.5433 49.1015 176.8702 -65.8076 56.4007 59.2944 176.6166 -61.1751 -61.7512 55.571 177.7793 165.0916 -75.3224 46.4318 -71.8704 47.7155 169.4697 48.2474 167.8334 -70.4125 -51.6455 68.6747 -174.8786 -167.6975 -47.3773 69.0694 73.8638 -165.8161 -49.3694 -176.6414 65.8978 -56.1937 -59.079 -176.5398 61.3687 61.8867 -55.5741 -177.6656 -165.1526 75.3039 -46.5084 71.9042 -47.6392 -169.4515 -48.162 -167.7055 70.4823 -55.3608 -176.1404 67.356 64.7516 -56.028 -172.5316 -177.7579 61.4626 -55.041 55.5059 176.2631 -67.231 -64.5953 56.1619 172.6678 177.8778 -61.365 55.1409 -178.2227 -0.1393 1.6187 179.7022 0.0534 179.996 -179.7902 0.1524 178.1486 -1.6964 0.088 -179.7571 0.0467 -179.9072 179.8941 -0.0597 -0.1379 -179.9905 179.8168 -0.0358 0.0905 -179.8532 179.9431 -0.0006 2.4366 -176.6708 -179.2504 0.0073 0.6538 179.9116 0.0104 179.9612 -179.8958 0.055 179.0881 -0.8407 -0.0171 -179.9459 0.0091 -179.9494 179.9399 -0.0186 0.01 -179.9706 179.9694 -0.0111 -0.0188 -179.9708 179.9618 0.0098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 310 312 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. Berny optimization. saddle point Step number 6 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.03126 0.00058 0.00126 0.00176 0.00232 0.00398 0.00435 0.00479 0.00549 0.00557 0.00636 0.00818 0.00998 0.01843 0.01876 0.01919 0.02016 0.02089 0.02185 0.02340 0.02438 0.02509 0.02521 0.02754 0.02790 0.02858 0.02873 0.02909 0.02919 0.03045 0.03064 0.03369 0.03381 0.03420 0.03907 0.03942 0.03975 0.04122 0.04185 0.04317 0.04437 0.04560 0.04571 0.04605 0.04654 0.04665 0.04795 0.04823 0.05134 0.05236 0.05385 0.05602 0.06038 0.06335 0.06546 0.06732 0.06826 0.07207 0.07421 0.07953 0.08487 0.08719 0.10523 0.11963 0.12110 0.12205 0.12671 0.12697 0.13228 0.13300 0.13482 0.14261 0.14542 0.14702 0.15008 0.15080 0.15097 0.15534 0.15627 0.15693 0.16148 0.16489 0.16540 0.17266 0.17728 0.17858 0.18144 0.18262 0.18524 0.18549 0.20564 0.20717 0.20957 0.21168 0.21760 0.21850 0.22927 0.23899 0.24437 0.24572 0.25791 0.26510 0.27483 0.27624 0.28166 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0.00014 0.00014 0.00015 0.00014 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 0.00007 0.00007 0.00007 0.00028 0.00028 0.00027 0.00028 0.00028 0.00027 0.00028 0.00028 0.00027 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 -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 -0.00006 -0.00007 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 3.71392 3.81558 2.82689 2.82767 2.35322 2.90816 2.90516 2.90699 2.90807 2.90483 2.90715 2.89126 2.07172 2.07082 2.89111 2.07215 2.07081 2.06745 2.07169 2.06600 2.08323 2.06366 2.06599 2.08224 2.06359 2.06776 2.05910 2.07192 2.06775 2.05921 2.07164 2.61629 2.62170 2.55718 2.61623 2.62227 2.55577 2.62840 2.52143 2.62839 2.51442 2.52141 2.78344 2.58145 2.61644 2.67118 2.60645 2.62754 2.56015 2.63171 2.52518 2.62723 2.52072 2.52371 2.57539 1.99603 2.00152 1.65684 2.07558 1.83057 1.82962 1.89798 1.85335 1.97512 1.91801 1.94453 1.87220 1.89684 1.85520 1.97606 1.91814 1.94365 1.87144 1.96522 1.89135 1.90402 1.89749 1.93115 1.87187 1.96422 1.89123 1.90413 1.89838 1.93135 1.87183 1.93411 1.90909 1.92868 1.90963 1.92808 1.85237 1.92180 1.94437 1.95361 1.85017 1.88964 1.90056 1.92100 1.94519 1.95366 1.85197 1.88989 1.89853 1.90656 1.97873 1.93958 1.87209 1.87871 1.88444 1.90594 1.97929 1.94029 1.87153 1.87846 1.88453 2.15451 2.07681 2.05186 2.12062 2.13996 2.02208 2.15295 2.07934 2.05089 2.07071 2.12301 2.08946 2.09668 2.09328 2.09322 2.06943 2.12363 2.09013 2.95763 2.20818 2.05974 2.01527 1.99464 2.29170 1.99674 2.15085 2.09314 2.03919 2.08099 2.12312 2.07907 2.09174 2.09609 2.09535 2.03787 2.14255 2.10277 1.21580 -1.26966 3.11452 1.53904 -1.56633 2.91822 0.85506 -1.19424 -0.90922 -2.97238 1.26150 1.12769 -0.93547 -2.98478 -2.91805 -0.85433 1.19574 0.91144 2.97517 -1.25795 -1.12596 0.93776 2.98783 0.00345 2.04255 -2.04124 0.89765 -1.20190 3.04869 2.91951 0.81996 -1.21263 -1.29105 2.89259 0.85999 3.08418 -1.15140 0.98130 1.03433 3.08194 -1.06855 -1.08226 0.96535 3.09805 2.87720 -1.31939 0.80689 -1.26084 0.82575 2.95203 0.83897 2.92556 -1.23134 -0.90210 1.19785 -3.05279 -2.92560 -0.82566 1.20689 1.28638 -2.89686 -0.86431 -3.07987 1.15349 -0.97720 -1.03026 -3.08009 1.07241 1.08487 -0.96496 -3.09565 -2.87622 1.32116 -0.80618 1.26329 -0.82252 -2.94985 -0.83567 -2.92148 1.23437 -0.96720 -3.07401 1.17601 1.12881 -0.97801 -3.01118 -3.10303 1.07333 -0.95983 0.96960 3.07610 -1.17395 -1.12622 0.98028 3.01342 3.10502 -1.07167 0.96147 -3.11023 -0.00254 0.02828 3.13597 0.00090 3.14140 -3.13765 0.00285 3.10899 -0.02972 0.00172 -3.13700 0.00070 -3.13997 3.13946 -0.00121 -0.00244 -3.14137 3.13824 -0.00069 0.00169 -3.13884 3.14062 0.00009 0.04529 -3.07995 -3.12798 0.00012 0.01203 3.14013 0.00009 3.14075 -3.13996 0.00070 3.12501 -0.01533 -0.00021 -3.14055 0.00009 -3.14078 3.14046 -0.00040 0.00013 -3.14105 3.14102 -0.00017 -0.00021 -3.14090 3.14097 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000903 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.633151e-09 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 30 30 30 31 32 32 33 33 34 34 35 36 42 42 42 43 44 44 45 45 46 46 47 2 31 3 4 36 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 31 35 41 32 33 40 34 39 35 38 37 43 43 47 52 44 45 51 46 50 47 49 48 1.9653 2.0191 1.4959 1.4963 1.2453 1.5389 1.5373 1.5383 1.5389 1.5372 1.5384 1.53 1.0963 1.0958 1.5299 1.0965 1.0958 1.094 1.0963 1.0933 1.1024 1.092 1.0933 1.1019 1.092 1.0942 1.0896 1.0964 1.0942 1.0897 1.0963 1.3845 1.3873 1.3532 1.3845 1.3876 1.3525 1.3909 1.3343 1.3909 1.3306 1.3343 1.4729 1.366 1.3846 1.4135 1.3793 1.3904 1.3548 1.3926 1.3363 1.3903 1.3339 1.3355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 31 31 35 1 1 30 31 31 33 32 32 34 33 33 35 30 30 34 2 43 43 47 36 36 42 43 43 45 44 44 46 45 45 47 42 42 46 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 31 3 4 36 4 36 36 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 35 41 41 30 32 32 33 40 40 34 39 39 35 38 38 34 37 37 43 47 52 52 42 44 44 45 51 51 46 50 50 47 49 49 46 48 48 147.5578 114.3665 114.677 94.929 118.9221 104.8839 104.8291 108.7461 106.1889 113.1663 109.894 111.4134 107.2691 108.681 106.2954 113.2197 109.9013 111.3631 107.2254 112.5991 108.3665 109.092 108.7183 110.6464 107.25 112.5409 108.3598 109.0988 108.7689 110.6583 107.2478 110.8164 109.3826 110.5055 109.4138 110.4708 106.1332 110.1111 111.4042 111.9337 106.0075 108.2685 108.8944 110.0656 111.4513 111.9364 106.1097 108.2829 108.7773 109.2375 113.3731 111.1302 107.2626 107.6421 107.9706 109.2021 113.4049 111.1701 107.2311 107.6282 107.9753 123.4447 118.9922 117.5629 121.5009 122.6121 115.8569 123.3546 119.1376 117.5075 118.6432 121.6397 119.7171 120.1311 119.9361 119.9326 118.5692 121.6754 119.7554 169.4594 126.5194 118.0143 115.4662 114.2848 131.3047 114.4047 123.2349 119.9281 116.837 119.2319 121.6459 119.1222 119.8478 120.0973 120.0549 116.7614 122.7589 120.4797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 31 2 2 1 1 1 4 4 4 36 36 36 1 1 1 3 3 3 36 36 36 1 3 4 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 35 35 41 41 31 31 41 41 1 1 30 30 31 31 40 40 32 32 39 39 33 33 38 38 2 2 47 47 52 52 43 43 52 52 36 36 42 42 43 43 51 51 44 44 50 50 45 45 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 2 2 2 31 31 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 36 36 36 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 31 31 31 31 35 35 35 35 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 43 43 43 43 43 43 47 47 47 47 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 3 4 36 30 32 5 8 10 5 8 10 5 8 10 6 9 11 6 9 11 6 9 11 43 43 43 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 1 32 1 32 34 37 34 37 33 40 33 40 34 39 34 39 35 38 35 38 30 37 30 37 42 44 36 44 36 44 46 48 46 48 45 51 45 51 46 50 46 50 47 49 47 49 42 48 42 69.6361 -72.771 178.4252 88.2043 -89.7192 167.2022 48.992 -68.4245 -52.0936 -170.3038 72.2797 64.6123 -53.5979 -171.0145 -167.1902 -48.9472 68.513 52.2218 170.4648 -72.0751 -64.5129 53.7301 171.1902 0.1992 117.0328 -116.9508 51.4304 -68.865 174.6758 167.2743 46.9789 -69.4803 -73.9734 165.7312 49.272 176.7091 -65.9713 56.2234 59.2613 176.5809 -61.2244 -62.0101 55.3096 177.5043 164.8434 -75.6043 46.2233 -72.2487 47.3036 169.1311 48.0614 167.6137 -70.5587 -51.687 68.6307 -174.9127 -167.6257 -47.3081 69.1486 73.7033 -165.9791 -49.5224 -176.4679 66.0857 -55.9933 -59.0337 -176.4801 61.4409 62.1541 -55.2923 -177.3713 -164.8112 75.6804 -46.2062 72.3654 -47.1429 -169.0296 -47.8963 -167.4046 70.7087 -55.4162 -176.1282 67.38 64.6763 -56.0356 -172.5274 -177.7904 61.4977 -54.9941 55.5549 176.2484 -67.2614 -64.5266 56.1668 172.657 177.9052 -61.4013 55.0889 -178.2016 -0.1453 1.6213 179.6776 0.0514 179.9888 -179.7739 0.1635 178.131 -1.7042 0.0984 -179.7367 0.04 -179.9072 179.8777 -0.0695 -0.1399 -179.9875 179.8083 -0.0392 0.0966 -179.842 179.9442 0.0055 2.5984 -176.4641 -179.22 0.0067 0.6897 179.9164 0.0051 179.9519 -179.9066 0.0402 179.0499 -0.8786 -0.0118 -179.9402 0.0051 -179.9533 179.9356 -0.0228 0.0077 -179.9689 179.9671 -0.0095 -0.0122 -179.9603 179.9644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 36 6-31g(d,p) 3 4 5 6 7 8 9 10 11 30 31 32 33 34 35 42 43 44 45 46 47 6-31g(d,p) 2 6-31+g(d,p) 37 38 39 40 41 48 49 50 51 52 6-31+g(d,p) 0.10000e-02 0.10000e-05 F 1 477 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 9 No pseudopotential on this center. 38 9 No pseudopotential on this center. 39 9 No pseudopotential on this center. 40 9 No pseudopotential on this center. 41 9 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 9 No pseudopotential on this center. 49 9 No pseudopotential on this center. 50 9 No pseudopotential on this center. 51 9 No pseudopotential on this center. 52 9 No pseudopotential on this center. Raffenetti 2 on 616 1135 653 131 127 4002.4797735993 616 A IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 52 52 52 7.50e-01 80 F C21H19F10FeN(5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512.0604319999997 AuxInfo=1/0/N:8,10,9,11,7,5,6,46,45,47,44,42,43,3,4,49,50,48,51,52,2,36;31,30,32,35,33,34,41,40,37,39,38;1/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20);(2,3)(4,5)(7,8)(9,10);/CRV:8.3,9.3,10.3,11.3,12.3,13.3,22.2;1.2,2.3,3.3,4.3,5.3,6.3;/rA:52FeN4CCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3H2FFFFFC3C3C3C3C3C3FFFFF/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s1s30;s31;s32;s33;s30s34;s2;s35;s34;s33;s32;s30;;s36s42;s43;s44;s45;s42s46;s47;s46;s45;s44;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1724391 0.0712618 0.0606635 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3.61452 3.65881 3.67255 3.77990 5.88530 5.89175 5.90051 5.91523 5.91650 5.93018 5.93400 36.97180 -24.89754 -24.88065 -24.87552 -24.87536 -24.87533 -24.87362 -24.87159 -24.87102 -24.86832 -24.85476 -14.46666 -10.42869 -10.42109 -10.42098 -10.42034 -10.41983 -10.41980 -10.41975 -10.41434 -10.41349 -10.40675 -10.36043 -10.36030 -10.31882 -10.31009 -10.30926 -10.30545 -10.30407 -10.30395 -10.30387 -10.30364 -10.29741 -3.57666 -2.34407 -2.33865 -2.33718 -1.38182 -1.37777 -1.37152 -1.37114 -1.36560 -1.36272 -1.35616 -1.35592 -1.35482 -1.34105 -1.03991 -1.00953 -1.00527 -0.93508 -0.90176 -0.88671 -0.88653 -0.88360 -0.88048 -0.85331 -0.81598 -0.80421 -0.79443 -0.76863 -0.76554 -0.76499 -0.76158 -0.72069 -0.69790 -0.69681 -0.69220 -0.68864 -0.68118 -0.67631 -0.67535 -0.64473 -0.64195 -0.63906 -0.63784 -0.62952 -0.62629 -0.62331 -0.61110 -0.61074 -0.59959 -0.59672 -0.59127 -0.58593 -0.58478 -0.57979 -0.57689 -0.56754 -0.56746 -0.56426 -0.55618 -0.55558 -0.55224 -0.54973 -0.54517 -0.53974 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0.45674 0.45971 0.46357 0.46526 0.46985 0.47410 0.47747 0.47974 0.48375 0.49579 0.49689 0.49940 0.50457 0.50663 0.51494 0.51575 0.53224 0.54481 0.56990 0.57809 0.58673 0.59817 0.61657 0.61726 0.63024 0.63625 0.64708 0.65310 0.65585 0.66130 0.66959 0.68022 0.69382 0.70614 0.71064 0.71760 0.72321 0.72795 0.73697 0.74008 0.74682 0.75388 0.75694 0.75930 0.77031 0.77127 0.78203 0.78580 0.79518 0.79928 0.80680 0.81110 0.81781 0.83019 0.83577 0.84536 0.85332 0.86291 0.87403 0.87856 0.88449 0.89659 0.90481 0.91182 0.92624 0.93126 0.94353 0.94615 0.95258 0.95526 0.96333 0.97173 0.97556 0.98225 0.98627 0.98705 0.99255 1.01066 1.01416 1.01851 1.02046 1.02570 1.02960 1.03808 1.04786 1.05272 1.05656 1.05907 1.07309 1.07501 1.08178 1.08331 1.08874 1.10410 1.11183 1.11889 1.12058 1.13069 1.13565 1.15707 1.16433 1.16834 1.19138 1.19248 1.19578 1.20582 1.22253 1.23415 1.24083 1.24538 1.24669 1.24993 1.25816 1.26393 1.27330 1.28647 1.29512 1.30819 1.32023 1.32633 1.32745 1.33835 1.34466 1.35130 1.35410 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2.17992 2.18468 2.18545 2.18919 2.20198 2.21102 2.21420 2.21973 2.22335 2.23778 2.24964 2.25401 2.25846 2.26755 2.26830 2.28759 2.28796 2.29192 2.31052 2.31362 2.32158 2.32357 2.32819 2.33055 2.33155 2.33577 2.34248 2.35321 2.35344 2.35505 2.36273 2.38564 2.39696 2.40610 2.41553 2.41637 2.42202 2.42689 2.42981 2.43124 2.43640 2.43729 2.44130 2.44655 2.44886 2.46038 2.46344 2.48018 2.48429 2.49000 2.49851 2.51190 2.52343 2.54522 2.55400 2.56067 2.57701 2.58395 2.61693 2.62068 2.63291 2.63372 2.64296 2.65295 2.66251 2.67034 2.69317 2.70125 2.72385 2.73065 2.73660 2.74294 2.75104 2.75417 2.77436 2.78060 2.80013 2.80273 2.81240 2.81300 2.81815 2.83091 2.83362 2.83610 2.84778 2.88224 2.90395 2.91298 2.91533 2.92042 2.92755 2.92971 2.94657 2.96356 2.97058 2.98325 2.98945 3.00115 3.02834 3.03461 3.05745 3.06182 3.09327 3.09759 3.12071 3.13181 3.16116 3.16262 3.20486 3.23828 3.24095 3.28310 3.28885 3.30568 3.31401 3.31942 3.32280 3.34920 3.35791 3.38211 3.39708 3.40858 3.43069 3.43285 3.43691 3.43868 3.50546 3.50694 3.52251 3.52926 3.53271 3.53427 3.55906 3.55927 3.57353 3.60233 3.60557 3.60944 3.61471 3.65897 3.67264 3.78075 6.05652 6.05723 6.05888 6.08700 6.08946 6.09341 6.10014 37.08242 5-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F C C C C C C F F F F F 0.673061 -0.926666 0.180490 0.178838 -0.213899 -0.212565 -0.233159 -0.389536 -0.386474 -0.347080 -0.346642 0.154066 0.152493 0.116033 0.116210 0.132739 0.108647 0.144493 0.143340 0.148470 0.149516 0.168548 0.167280 0.129112 0.129244 0.125615 0.125074 0.147723 0.147305 0.372967 -0.389001 0.365814 0.394572 0.360105 0.395881 0.354300 -0.394153 -0.383735 -0.393665 -0.394182 -0.393136 0.298857 -0.198221 0.293982 0.411139 0.341883 0.417236 -0.400637 -0.390905 -0.406251 -0.416089 -0.329042 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Fe N C C C C C C C C C C C C C C C F F F F F C C C C C C F F F F F 0.673061 -0.572365 0.180490 0.178838 0.056200 0.056138 0.008228 0.071976 0.073663 0.055371 0.054982 0.372967 -0.389001 0.365814 0.394572 0.360105 0.395881 -0.394153 -0.383735 -0.393665 -0.394182 -0.393136 0.298857 -0.198221 0.293982 0.411139 0.341883 0.417236 -0.400637 -0.390905 -0.406251 -0.416089 -0.329042 -0.00000 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 Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F C C C C C C F F F F F 3.779241 0.138391 0.000589 0.000116 0.002219 0.002291 -0.000151 0.005111 0.005282 0.006754 0.006514 -0.000064 -0.000062 0.000723 0.000732 0.000081 0.000003 0.001620 0.001147 -0.003484 -0.003477 -0.000316 -0.000287 -0.000052 -0.000027 -0.000225 -0.000223 -0.001252 -0.001250 0.034046 -0.007962 0.034476 -0.017703 0.030909 -0.017753 -0.005871 -0.001047 0.002021 -0.001047 0.001953 0.001514 -0.001260 0.017755 -0.000281 0.000932 -0.000851 0.002124 -0.000252 0.000008 0.000087 0.000150 -0.011888 4.00000 0.3880 5.2005 0.0046 5.2150 -239.2765 -194.7700 -196.1399 4.0873 -0.4850 0.1429 -29.2144 15.2921 13.9223 4.0873 -0.4850 0.1429 -43.6510 2.8121 -0.8467 -37.7914 38.3548 -3.0194 40.4704 -5.2472 0.5085 -2.9896 -14646.3568 -5175.0305 -2091.9721 -67.9036 -22.3222 141.3815 -8.6307 5.3898 4.2110 -3115.0062 -2627.1850 -1143.3831 10.0737 7.3043 -49.8589 C21H19F10FeN(5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512.0604319999997 AuxInfo=1/0/N:8,10,9,11,7,5,6,3,4,2;31,30,32,35,33,34,41,40,37,39,38;43,42,44,47,45,46,52,51,48,50,49;1/E:(1,2,3,4)(6,7)(8,9);2*(2,3)(4,5)(7,8)(9,10);/CRV:;2*1.2,2.3,3.3,4.3,5.3,6.3;/rA:52FeN4CCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3HFFFFFC3C2C3C3C3C3FFFFF/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s1s30;s31;s32;s33;s30s34;s2;s35;s34;s33;s32;s30;;s42;s43;s44;s45;s42s46;s47;s46;s45;s44;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1732542 0.0710886 0.0606420 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 3413 NPtTot= 438752 NUsed= 463332 NTot= 463364 NSgBfM= 620 621 621 621 622 NAtAll= 52 52. 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. Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 3413 NPtTot= 438752 NUsed= 463332 NTot= 463364 NSgBfM= 620 620 621 622 622 NAtAll= 52 52. 1 Alpha Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 6.0101 Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Forming Gx(P) for the SCF density, NAtomX= 52. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5368708600. G2DrvN: will do 53 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=3. Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-06 RMS, and 1.0D-05 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. MDV= 5368708596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=5. 153 vectors produced by pass 0 Test12= 1.26D-09 1.00D-07 XBig12= 2.37D-01 1.58D-01. AX will form 153 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 153 vectors produced by pass 1 Test12= 1.26D-09 1.00D-07 XBig12= 3.38D-02 4.00D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 153 vectors produced by pass 2 Test12= 1.26D-09 1.00D-07 XBig12= 1.73D-03 8.22D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 153 vectors produced by pass 3 Test12= 1.26D-09 1.00D-07 XBig12= 4.28D-05 1.35D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 153 vectors produced by pass 4 Test12= 1.26D-09 1.00D-07 XBig12= 1.09D-06 2.06D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 121 vectors produced by pass 5 Test12= 1.26D-09 1.00D-07 XBig12= 1.45D-08 2.30D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 45 vectors produced by pass 6 Test12= 1.26D-09 1.00D-07 XBig12= 1.66D-10 2.01D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 7 Test12= 1.26D-09 1.00D-07 XBig12= 1.96D-12 1.47D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 934 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 328.671 15.330 272.165 3.088 -0.504 261.610 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 Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F C C C C C C F F F F F 57 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 1 19 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 0.00002 0.03114 0.00327 0.00330 0.00142 0.00144 0.00011 0.00638 0.00563 0.00178 0.00180 -0.00003 -0.00003 0.00047 0.00047 0.00006 0.00001 0.00075 0.00053 0.00105 0.00091 -0.00008 -0.00007 0.00003 0.00003 -0.00007 -0.00008 0.00008 0.00005 0.00701 -0.01759 0.00706 -0.00296 0.00470 -0.00301 0.00114 0.00007 0.00146 0.00005 0.00674 0.00734 0.00130 0.01186 -0.00018 0.00063 -0.00005 0.00292 -0.00005 -0.00002 0.00018 0.00019 0.05064 0.00072 2.51571 0.92036 0.92773 0.39954 0.40488 0.03195 1.79200 1.58252 0.49900 0.50565 -0.03090 -0.03019 0.52328 0.52392 0.06547 0.00604 0.83268 0.59757 1.17841 1.01571 -0.09166 -0.07503 0.03289 0.03902 -0.08311 -0.08744 0.09172 0.06086 1.97048 -4.94379 1.98372 -0.83330 1.32001 -0.84616 1.26862 0.06947 1.53060 0.05146 7.08660 7.72116 0.36493 3.33280 -0.04937 0.17681 -0.01352 0.82026 -0.04898 -0.02243 0.19341 0.20121 53.26764 0.00026 0.89767 0.32841 0.33104 0.14257 0.14447 0.01140 0.63943 0.56468 0.17806 0.18043 -0.01103 -0.01077 0.18672 0.18695 0.02336 0.00215 0.29712 0.21323 0.42049 0.36243 -0.03270 -0.02677 0.01174 0.01392 -0.02965 -0.03120 0.03273 0.02172 0.70312 -1.76407 0.70784 -0.29734 0.47101 -0.30193 0.45268 0.02479 0.54615 0.01836 2.52868 2.75510 0.13021 1.18922 -0.01762 0.06309 -0.00482 0.29269 -0.01748 -0.00800 0.06902 0.07180 19.00722 0.00024 0.83915 0.30700 0.30946 0.13327 0.13505 0.01066 0.59775 0.52787 0.16645 0.16867 -0.01031 -0.01007 0.17455 0.17476 0.02184 0.00201 0.27775 0.19933 0.39308 0.33880 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0.000002602 0.000005369 -0.000001716 0.000001467 -0.000002788 -0.000001164 0.000006030 0.003463946 -0.003803010 -0.000042414 -0.000005036 0.000002976 0.000004453 -0.000001655 -0.000004883 0.000006743 0.000002391 -0.000010566 0.000004857 0.000004101 -0.000008633 -0.000003684 -0.000002906 0.000004524 -0.000000281 -0.000016614 -0.000000925 -0.000010164 -0.002531192 0.003038642 0.000024396 -0.000000243 0.000002641 -0.000009499 0.000001440 0.000000964 -0.000014054 0.000002914 0.000003446 -0.000015958 0.000003716 0.000003444 -0.000013346 0.000002469 0.000000357 -0.000016080 0.000003029 0.000002206 -0.000020663 0.000001478 0.000003126 -0.000016269 0.000000043 0.000002370 -0.000008198 0.000012357 0.000002914 -0.000008290 0.003803010 0.000528413 (Enter /home/support/apps/apps/gaussian/pgi/17.4/g09/l716.exe) 6.0099 6.0099 6.0099 6.0099 open 1 1 1 -1987.70600517323 -1987.70602060815 -0.000015434912 -1987.70602167919 -0.000001071049 -1987.70602173668 -0.000000057484 -1987.70602174099 -0.000000004312 -1987.70602174222 -0.000000001234 -1987.70602174262 -0.000000000398 -1987.70602174288 -0.000000000257 -1987.70602174313 -0.000000000253 -1987.70602174353 -0.000000000394 -1987.70602174378 -0.000000000256 -1987.70602174387 -0.000000000091 -1987.70602174390 -0.000000000024 -1987.70602174391 -0.000000000015 -1987.70602174398 -0.000000000069 -1987.70602174416 -0.000000000175 -1987.70602174421 -0.000000000053 -1987.70602174424 -0.000000000032 -1987.70602174424 -0.000000000004 -1987.70602174428 -0.000000000040 -1987.70602174435 -0.000000000066 -1987.70602174431 0.000000000043 -1987.70602174431 -0.000000000003 -1987.70602174 23 0.2597e-08 2.0329 6.0099 1.924319536526e+03 -1.267786174091e+04 4.762981049442e+03 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 462851 words used for storage of precomputed grid. IEnd= 1765519 IEndB= 1765519 NGot= 5368709120 MDV= 5367374888 LenX= 5367374888 LenY= 5366947826 Fock matrices will be formed incrementally for 20 cycles. 6.0099 (Enter /home/support/apps/apps/gaussian/pgi/17.4/g09/l716.exe) 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 Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F C C C C C C F F F F F 57 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 1 19 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 0.00002 0.03092 0.00312 0.00316 0.00137 0.00139 0.00012 0.00607 0.00542 0.00151 0.00152 -0.00002 -0.00002 0.00047 0.00047 0.00005 0.00000 0.00073 0.00053 0.00104 0.00091 -0.00007 -0.00006 0.00002 0.00002 -0.00007 -0.00007 0.00010 0.00007 0.00702 -0.01641 0.00706 -0.00292 0.00475 -0.00296 0.00147 0.00009 0.00147 0.00007 0.00681 0.00747 0.00140 0.01132 -0.00014 0.00059 -0.00003 0.00288 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2.66932 2.69412 2.70078 2.72458 2.72962 2.73616 2.74618 2.75294 2.75504 2.78057 2.78574 2.79870 2.80187 2.81170 2.81266 2.81762 2.83056 2.83201 2.83590 2.84682 2.88120 2.90675 2.91289 2.91557 2.92090 2.92680 2.92894 2.94654 2.96422 2.97043 2.98195 2.98846 3.00061 3.02957 3.03402 3.05653 3.06226 3.09208 3.09609 3.12297 3.13045 3.16102 3.16267 3.20297 3.23781 3.24084 3.28665 3.28859 3.30654 3.31366 3.31866 3.32268 3.34886 3.35720 3.38316 3.39836 3.40766 3.42971 3.43212 3.43674 3.43795 3.50483 3.50793 3.52213 3.52735 3.53192 3.53376 3.55834 3.55864 3.57271 3.60122 3.60828 3.61124 3.61408 3.65783 3.67142 3.77683 6.05432 6.05520 6.05655 6.08387 6.08676 6.09134 6.09794 36.59332 5-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F C C C C C C F F F F F 0.681751 -0.929697 0.177876 0.176420 -0.214538 -0.213141 -0.233548 -0.390117 -0.387153 -0.347793 -0.347442 0.156503 0.154731 0.116713 0.116892 0.133539 0.108743 0.144888 0.143860 0.148403 0.149765 0.171045 0.169828 0.130370 0.130545 0.126173 0.125754 0.148531 0.148075 0.374449 -0.395809 0.367147 0.394554 0.360608 0.395830 0.367334 -0.393712 -0.383305 -0.393260 -0.394303 -0.393120 0.289317 -0.196989 0.283396 0.412461 0.339195 0.418681 -0.401908 -0.391851 -0.407542 -0.417169 -0.330980 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Fe N C C C C C C C C C C C C C C C F F F F F C C C C C C F F F F F 0.681751 -0.562363 0.177876 0.176420 0.058678 0.058482 0.008734 0.074219 0.076300 0.057281 0.056931 0.374449 -0.395809 0.367147 0.394554 0.360608 0.395830 -0.393712 -0.383305 -0.393260 -0.394303 -0.393120 0.289317 -0.196989 0.283396 0.412461 0.339195 0.418681 -0.401908 -0.391851 -0.407542 -0.417169 -0.330980 -0.00000 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 Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F C C C C C C F F F F F 3.782695 0.129559 0.000851 0.000350 0.002111 0.002194 -0.000135 0.005075 0.005262 0.006344 0.006099 -0.000060 -0.000057 0.000721 0.000732 0.000071 -0.000002 0.001577 0.001138 -0.003437 -0.003451 -0.000291 -0.000268 -0.000077 -0.000053 -0.000204 -0.000203 -0.001292 -0.001297 0.034303 -0.004633 0.034736 -0.017838 0.031283 -0.017882 -0.005450 -0.001059 0.002061 -0.001061 0.002284 0.001805 -0.001421 0.017160 -0.000285 0.000866 -0.000798 0.002078 -0.000273 0.000012 0.000085 0.000135 -0.010058 4.00000 -5.76083000e-03 2.12233473e+00 -6.02077813e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0146 5.3944 -0.0153 5.3945 -240.3599 -194.6044 -195.8829 4.4852 -0.5181 0.0207 -30.0775 15.6780 14.3995 4.4852 -0.5181 0.0207 -51.8680 4.8102 -0.8725 -38.9840 38.7936 -3.6039 40.4071 -4.6400 0.6427 -2.6015 -14707.3928 -5140.1965 -2089.3921 -58.0943 -23.0221 147.6266 -7.5970 6.0173 4.1289 -3117.7697 -2630.7366 -1137.2109 8.9294 6.4814 -49.2211 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 5-A -1987.7060217 6.009896 0. 6.000032 2.597E-9 5.187E-6 -22.3091898,11.6032781,10.7059118,3.5947339,-0.3682155,0.0203531 C01 [X(C21H19F10Fe1N1)] 0.0104205 2.1223255 0.0003849 -0.000000401 -0.000000156 0.000002663 0.000001040 -0.000000625 0.000001051 0.000000979 -0.000003189 0.000003435 -0.000002703 0.000004028 0.000003193 0.000001206 -0.000002838 0.000003563 -0.000002982 0.000004289 0.000004003 -0.000001393 0.000000815 0.000005740 0.000003663 -0.000006090 -0.000000245 -0.000003468 0.000006732 -0.000000303 0.000001684 -0.000004983 0.000007396 -0.000003726 0.000004086 0.000007997 0.000001441 -0.000002499 -0.000000054 -0.000002733 0.000004498 0.000000124 0.000002272 -0.000005139 0.000004900 -0.000004497 0.000006453 0.000004930 -0.000001380 0.000001027 0.000005323 -0.000001291 0.000000383 0.000008724 0.000004962 -0.000009031 0.000001045 -0.000005398 0.000009650 0.000001315 0.000004658 -0.000006609 -0.000000195 -0.000004070 0.000006720 -0.000000060 0.000003676 -0.000005578 -0.000003183 -0.000003582 0.000006698 -0.000002763 0.000003139 -0.000007352 0.000008040 -0.000005442 0.000006157 0.000008033 0.000000164 -0.000003037 0.000009939 -0.000002397 0.000002481 0.000009282 0.000001499 -0.000004559 0.000007410 -0.000002902 0.000003364 0.000007948 -0.000001317 0.000001892 0.000002211 0.000000433 -0.000000999 -0.000000212 0.000002557 -0.000004993 0.000002012 0.000002534 -0.000005349 0.000003159 0.000000735 -0.000002373 0.000004057 -0.000001132 0.000001180 0.000003520 -0.000000498 0.000000653 -0.000007028 -0.000002984 0.000004048 0.000004369 0.000000906 -0.000002901 0.000005317 0.000004518 -0.000008753 0.000003675 0.000003569 -0.000007884 0.000001036 -0.000003034 0.000005222 0.000001707 0.000001221 0.000001047 -0.000009437 0.000000375 0.000001062 -0.000005154 0.000000494 0.000001288 -0.000009159 0.000001094 0.000001659 -0.000013555 0.000001384 0.000001704 -0.000015809 0.000001203 0.000001175 -0.000013740 0.000001685 0.000001146 -0.000015930 0.000001883 0.000001881 -0.000020018 0.000001140 0.000002013 -0.000015601 0.000000377 0.000001444 -0.000007172 0.000000838 0.000000142 -0.000007498 512.0604319999997 AuxInfo=1/0/N:8,10,9,11,7,5,6,3,4,2;31,30,32,35,33,34,41,40,37,39,38;43,42,44,47,45,46,52,51,48,50,49;1/E:(1,2,3,4)(6,7)(8,9);2*(2,3)(4,5)(7,8)(9,10);/CRV:;2*1.2,2.3,3.3,4.3,5.3,6.3;/rA:52FeN4CCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3HFFFFFC3C2C3C3C3C3FFFFF/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s1s30;s31;s32;s33;s30s34;s2;s35;s34;s33;s32;s30;;s42;s43;s44;s45;s42s46;s47;s46;s45;s44;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-DALTON-N02 MUMA for 2nd C-H activation TS. EM64L-G09RevA.02 150 C1[X(C21H19F10FeN)] UwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512.0604319999997 AuxInfo=1/0/N:8,10,9,11,7,5,6,3,4,2;31,30,32,35,33,34,41,40,37,39,38;43,42,44,47,45,46,52,51,48,50,49;1/E:(1,2,3,4)(6,7)(8,9);2*(2,3)(4,5)(7,8)(9,10);/CRV:;2*1.2,2.3,3.3,4.3,5.3,6.3;/rA:52FeN4CCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3HFFFFFC3C2C3C3C3C3FFFFF/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s1s30;s31;s32;s33;s30s34;s2;s35;s34;s33;s32;s30;;s42;s43;s44;s45;s42s46;s47;s46;s45;s44;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; for 2nd C-H activation TS. Redundant internal coordinates taken from checkpoint file: 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 56 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 19 19 19 19 19 12 12 12 12 12 12 19 19 19 19 19 55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 -13.9100000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 (Enter /home/support/apps/apps/gaussian/pgi/17.4/g09/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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 30 30 30 31 32 32 33 33 34 34 35 36 42 42 42 43 44 44 45 45 46 46 47 2 31 3 4 36 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 31 35 41 32 33 40 34 39 35 38 37 43 43 47 52 44 45 51 46 50 47 49 48 1.9653 2.0191 1.4959 1.4963 1.2453 1.5389 1.5373 1.5383 1.5389 1.5372 1.5384 1.53 1.0963 1.0958 1.5299 1.0965 1.0958 1.094 1.0963 1.0933 1.1024 1.092 1.0933 1.1019 1.092 1.0942 1.0896 1.0964 1.0942 1.0897 1.0963 1.3845 1.3873 1.3532 1.3845 1.3876 1.3525 1.3909 1.3343 1.3909 1.3306 1.3343 1.4729 1.366 1.3846 1.4135 1.3793 1.3904 1.3548 1.3926 1.3363 1.3903 1.3339 1.3355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 31 31 35 1 1 30 31 31 33 32 32 34 33 33 35 30 30 34 2 43 43 47 36 36 42 43 43 45 44 44 46 45 45 47 42 42 46 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 31 3 4 36 4 36 36 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 35 41 41 30 32 32 33 40 40 34 39 39 35 38 38 34 37 37 43 47 52 52 42 44 44 45 51 51 46 50 50 47 49 49 46 48 48 147.5578 114.3665 114.677 94.929 118.9221 104.8839 104.8291 108.7461 106.1889 113.1663 109.894 111.4134 107.2691 108.681 106.2954 113.2197 109.9013 111.3631 107.2254 112.5991 108.3665 109.092 108.7183 110.6464 107.25 112.5409 108.3598 109.0988 108.7689 110.6583 107.2478 110.8164 109.3826 110.5055 109.4138 110.4708 106.1332 110.1111 111.4042 111.9337 106.0075 108.2685 108.8944 110.0656 111.4513 111.9364 106.1097 108.2829 108.7773 109.2375 113.3731 111.1302 107.2626 107.6421 107.9706 109.2021 113.4049 111.1701 107.2311 107.6282 107.9753 123.4447 118.9922 117.5629 121.5009 122.6121 115.8569 123.3546 119.1376 117.5075 118.6432 121.6397 119.7171 120.1311 119.9361 119.9326 118.5692 121.6754 119.7554 169.4594 126.5194 118.0143 115.4662 114.2848 131.3047 114.4047 123.2349 119.9281 116.837 119.2319 121.6459 119.1222 119.8478 120.0973 120.0549 116.7614 122.7589 120.4797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 31 31 31 2 2 1 1 1 4 4 4 36 36 36 1 1 1 3 3 3 36 36 36 1 3 4 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 35 35 41 41 31 31 41 41 1 1 30 30 31 31 40 40 32 32 39 39 33 33 38 38 2 2 47 47 52 52 43 43 52 52 36 36 42 42 43 43 51 51 44 44 50 50 45 45 49 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 2 2 2 31 31 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 36 36 36 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 31 31 31 31 35 35 35 35 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 43 43 43 43 43 43 47 47 47 47 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 3 4 36 30 32 5 8 10 5 8 10 5 8 10 6 9 11 6 9 11 6 9 11 43 43 43 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 1 32 1 32 34 37 34 37 33 40 33 40 34 39 34 39 35 38 35 38 30 37 30 37 42 44 36 44 36 44 46 48 46 48 45 51 45 51 46 50 46 50 47 49 47 49 42 48 42 48 69.6361 -72.771 178.4252 88.2043 -89.7192 167.2022 48.992 -68.4245 -52.0936 -170.3038 72.2797 64.6123 -53.5979 -171.0145 -167.1902 -48.9472 68.513 52.2218 170.4648 -72.0751 -64.5129 53.7301 171.1902 0.1992 117.0328 -116.9508 51.4304 -68.865 174.6758 167.2743 46.9789 -69.4803 -73.9734 165.7312 49.272 176.7091 -65.9713 56.2234 59.2613 176.5809 -61.2244 -62.0101 55.3096 177.5043 164.8434 -75.6043 46.2233 -72.2487 47.3036 169.1311 48.0614 167.6137 -70.5587 -51.687 68.6307 -174.9127 -167.6257 -47.3081 69.1486 73.7033 -165.9791 -49.5224 -176.4679 66.0857 -55.9933 -59.0337 -176.4801 61.4409 62.1541 -55.2923 -177.3713 -164.8112 75.6804 -46.2062 72.3654 -47.1429 -169.0296 -47.8963 -167.4046 70.7087 -55.4162 -176.1282 67.38 64.6763 -56.0356 -172.5274 -177.7904 61.4977 -54.9941 55.5549 176.2484 -67.2614 -64.5266 56.1668 172.657 177.9052 -61.4013 55.0889 -178.2016 -0.1453 1.6213 179.6776 0.0514 179.9888 -179.7739 0.1635 178.131 -1.7042 0.0984 -179.7367 0.04 -179.9072 179.8777 -0.0695 -0.1399 -179.9875 179.8083 -0.0392 0.0966 -179.842 179.9442 0.0055 2.5984 -176.4641 -179.22 0.0067 0.6897 179.9164 0.0051 179.9519 -179.9066 0.0402 179.0499 -0.8786 -0.0118 -179.9402 0.0051 -179.9533 179.9356 -0.0228 0.0077 -179.9689 179.9671 -0.0095 -0.0122 -179.9603 179.9644 0.0163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.02957 0.00057 0.00106 0.00167 0.00240 0.00365 0.00398 0.00423 0.00484 0.00542 0.00621 0.00783 0.00983 0.01837 0.01848 0.01907 0.02015 0.02090 0.02148 0.02315 0.02341 0.02472 0.02519 0.02748 0.02770 0.02847 0.02872 0.02899 0.02920 0.03045 0.03064 0.03368 0.03376 0.03411 0.03899 0.03922 0.03952 0.04023 0.04119 0.04299 0.04448 0.04552 0.04557 0.04593 0.04635 0.04644 0.04789 0.04829 0.05129 0.05198 0.05382 0.05581 0.05944 0.06287 0.06382 0.06659 0.06830 0.07205 0.07417 0.08006 0.08538 0.08718 0.10520 0.11922 0.12123 0.12214 0.12673 0.12701 0.13128 0.13224 0.13431 0.14265 0.14535 0.14542 0.14993 0.15018 0.15080 0.15444 0.15603 0.15677 0.16113 0.16467 0.16559 0.17359 0.17907 0.18092 0.18176 0.18247 0.18544 0.18563 0.20562 0.20718 0.20935 0.21163 0.21759 0.21881 0.22927 0.23766 0.24405 0.24553 0.25860 0.26582 0.27591 0.27697 0.28050 0.28260 0.28533 0.29570 0.32303 0.32565 0.32613 0.33051 0.33424 0.33716 0.33777 0.33902 0.34047 0.34124 0.34174 0.34261 0.34400 0.34482 0.34574 0.34790 0.34911 0.34997 0.35546 0.35559 0.35777 0.36199 0.36415 0.37025 0.37390 0.41836 0.43381 0.43968 0.45148 0.45491 0.46156 0.48084 0.48675 0.48939 0.49057 0.49669 0.49743 0.50063 0.50898 0.55236 0.55494 1.40680 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 R43 R5 R1 A1 R46 1 0.73545 -0.63878 0.11730 -0.10192 0.08078 A85 A81 A83 A80 A86 Angle between quadratic step and forces= 66.31 degrees. 1 2 0.00019631 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 3.71392 3.81558 2.82689 2.82767 2.35321 2.90816 2.90516 2.90699 2.90807 2.90483 2.90714 2.89126 2.07172 2.07082 2.89111 2.07215 2.07081 2.06745 2.07170 2.06600 2.08322 2.06366 2.06599 2.08224 2.06359 2.06776 2.05911 2.07192 2.06775 2.05921 2.07164 2.61629 2.62170 2.55718 2.61623 2.62227 2.55576 2.62840 2.52142 2.62839 2.51442 2.52141 2.78346 2.58145 2.61644 2.67118 2.60645 2.62754 2.56015 2.63171 2.52518 2.62723 2.52072 2.52371 2.57537 1.99607 2.00149 1.65682 2.07558 1.83057 1.82961 1.89798 1.85335 1.97512 1.91801 1.94453 1.87220 1.89684 1.85521 1.97606 1.91814 1.94365 1.87144 1.96522 1.89135 1.90402 1.89749 1.93114 1.87186 1.96421 1.89123 1.90413 1.89838 1.93135 1.87183 1.93411 1.90909 1.92868 1.90963 1.92808 1.85237 1.92180 1.94437 1.95361 1.85018 1.88964 1.90057 1.92101 1.94519 1.95366 1.85196 1.88989 1.89852 1.90655 1.97873 1.93959 1.87209 1.87871 1.88444 1.90594 1.97929 1.94028 1.87154 1.87847 1.88452 2.15452 2.07681 2.05186 2.12059 2.13999 2.02209 2.15294 2.07934 2.05089 2.07071 2.12301 2.08946 2.09668 2.09328 2.09322 2.06942 2.12364 2.09013 2.95762 2.20818 2.05974 2.01527 1.99465 2.29170 1.99674 2.15085 2.09314 2.03919 2.08099 2.12312 2.07907 2.09174 2.09609 2.09535 2.03787 2.14255 2.10277 1.21538 -1.27009 3.11411 1.53945 -1.56590 2.91823 0.85507 -1.19423 -0.90920 -2.97236 1.26152 1.12770 -0.93546 -2.98477 -2.91802 -0.85429 1.19578 0.91144 2.97517 -1.25795 -1.12596 0.93777 2.98783 0.00348 2.04261 -2.04118 0.89763 -1.20192 3.04867 2.91949 0.81994 -1.21266 -1.29108 2.89256 0.85996 3.08416 -1.15142 0.98128 1.03430 3.08192 -1.06857 -1.08228 0.96533 3.09803 2.87706 -1.31954 0.80675 -1.26098 0.82560 2.95189 0.83883 2.92541 -1.23148 -0.90211 1.19783 -3.05280 -2.92562 -0.82568 1.20687 1.28636 -2.89688 -0.86433 -3.07995 1.15341 -0.97727 -1.03033 -3.08016 1.07235 1.08479 -0.96503 -3.09571 -2.87650 1.32087 -0.80645 1.26301 -0.82280 -2.95012 -0.83595 -2.92176 1.23410 -0.96720 -3.07402 1.17600 1.12881 -0.97801 -3.01117 -3.10303 1.07334 -0.95983 0.96962 3.07611 -1.17393 -1.12620 0.98030 3.01343 3.10503 -1.07165 0.96148 -3.11020 -0.00254 0.02830 3.13597 0.00090 3.14140 -3.13765 0.00285 3.10897 -0.02974 0.00172 -3.13700 0.00070 -3.13997 3.13946 -0.00121 -0.00244 -3.14137 3.13825 -0.00068 0.00169 -3.13884 3.14062 0.00010 0.04535 -3.07988 -3.12798 0.00012 0.01204 3.14013 0.00009 3.14075 -3.13996 0.00070 3.12501 -0.01533 -0.00021 -3.14055 0.00009 -3.14078 3.14047 -0.00040 0.00013 -3.14105 3.14102 -0.00017 -0.00021 -3.14090 3.14097 0.00028 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 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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2.58145 2.61644 2.67118 2.60645 2.62754 2.56015 2.63171 2.52518 2.62723 2.52072 2.52371 2.57539 1.99603 2.00153 1.65683 2.07558 1.83059 1.82961 1.89798 1.85335 1.97511 1.91801 1.94453 1.87220 1.89684 1.85520 1.97607 1.91814 1.94365 1.87144 1.96522 1.89135 1.90402 1.89749 1.93115 1.87187 1.96421 1.89123 1.90413 1.89838 1.93135 1.87183 1.93411 1.90909 1.92868 1.90963 1.92808 1.85237 1.92180 1.94437 1.95361 1.85017 1.88964 1.90056 1.92100 1.94519 1.95365 1.85197 1.88989 1.89853 1.90656 1.97873 1.93959 1.87209 1.87871 1.88444 1.90594 1.97928 1.94029 1.87153 1.87846 1.88453 2.15451 2.07681 2.05186 2.12061 2.13996 2.02208 2.15295 2.07934 2.05089 2.07071 2.12301 2.08946 2.09668 2.09328 2.09322 2.06942 2.12363 2.09013 2.95762 2.20818 2.05974 2.01527 1.99464 2.29170 1.99674 2.15085 2.09314 2.03919 2.08099 2.12312 2.07908 2.09174 2.09609 2.09535 2.03787 2.14255 2.10277 1.21571 -1.26974 3.11445 1.53898 -1.56639 2.91823 0.85507 -1.19424 -0.90922 -2.97238 1.26150 1.12769 -0.93547 -2.98477 -2.91806 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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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 30 30 30 31 32 32 33 33 34 34 35 36 42 42 42 43 44 44 45 45 46 46 47 2 31 3 4 36 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 31 35 41 32 33 40 34 39 35 38 37 43 43 47 52 44 45 51 46 50 47 49 48 1.9653 2.0191 1.4959 1.4963 1.2453 1.5389 1.5373 1.5383 1.5389 1.5372 1.5384 1.53 1.0963 1.0958 1.5299 1.0965 1.0958 1.094 1.0963 1.0933 1.1024 1.092 1.0933 1.1019 1.092 1.0942 1.0896 1.0964 1.0942 1.0897 1.0963 1.3845 1.3873 1.3532 1.3845 1.3876 1.3525 1.3909 1.3343 1.3909 1.3306 1.3343 1.4729 1.366 1.3846 1.4135 1.3793 1.3904 1.3548 1.3926 1.3363 1.3903 1.3339 1.3355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 31 31 35 1 1 30 31 31 33 32 32 34 33 33 35 30 30 34 2 43 43 47 36 36 42 43 43 45 44 44 46 45 45 47 42 42 46 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 31 3 4 36 4 36 36 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 35 41 41 30 32 32 33 40 40 34 39 39 35 38 38 34 37 37 43 47 52 52 42 44 44 45 51 51 46 50 50 47 49 49 46 48 48 147.5578 114.3665 114.677 94.929 118.9221 104.8839 104.8291 108.7461 106.1889 113.1663 109.894 111.4134 107.2691 108.681 106.2954 113.2197 109.9013 111.3631 107.2254 112.5991 108.3665 109.092 108.7183 110.6464 107.25 112.5409 108.3598 109.0988 108.7689 110.6583 107.2478 110.8164 109.3826 110.5055 109.4138 110.4708 106.1332 110.1111 111.4042 111.9337 106.0075 108.2685 108.8944 110.0656 111.4513 111.9364 106.1097 108.2829 108.7773 109.2375 113.3731 111.1302 107.2626 107.6421 107.9706 109.2021 113.4049 111.1701 107.2311 107.6282 107.9753 123.4447 118.9922 117.5629 121.5009 122.6121 115.8569 123.3546 119.1376 117.5075 118.6432 121.6397 119.7171 120.1311 119.9361 119.9326 118.5692 121.6754 119.7554 169.4594 126.5194 118.0143 115.4662 114.2848 131.3047 114.4047 123.2349 119.9281 116.837 119.2319 121.6459 119.1222 119.8478 120.0973 120.0549 116.7614 122.7589 120.4797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 31 2 2 1 1 1 4 4 4 36 36 36 1 1 1 3 3 3 36 36 36 1 3 4 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 35 35 41 41 31 31 41 41 1 1 30 30 31 31 40 40 32 32 39 39 33 33 38 38 2 2 47 47 52 52 43 43 52 52 36 36 42 42 43 43 51 51 44 44 50 50 45 45 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 2 2 2 31 31 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 36 36 36 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 31 31 31 31 35 35 35 35 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 43 43 43 43 43 43 47 47 47 47 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 3 4 36 30 32 5 8 10 5 8 10 5 8 10 6 9 11 6 9 11 6 9 11 43 43 43 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 1 32 1 32 34 37 34 37 33 40 33 40 34 39 34 39 35 38 35 38 30 37 30 37 42 44 36 44 36 44 46 48 46 48 45 51 45 51 46 50 46 50 47 49 47 49 42 48 42 69.6361 -72.771 178.4252 88.2043 -89.7192 167.2022 48.992 -68.4245 -52.0936 -170.3038 72.2797 64.6123 -53.5979 -171.0145 -167.1902 -48.9472 68.513 52.2218 170.4648 -72.0751 -64.5129 53.7301 171.1902 0.1992 117.0328 -116.9508 51.4304 -68.865 174.6758 167.2743 46.9789 -69.4803 -73.9734 165.7312 49.272 176.7091 -65.9713 56.2234 59.2613 176.5809 -61.2244 -62.0101 55.3096 177.5043 164.8434 -75.6043 46.2233 -72.2487 47.3036 169.1311 48.0614 167.6137 -70.5587 -51.687 68.6307 -174.9127 -167.6257 -47.3081 69.1486 73.7033 -165.9791 -49.5224 -176.4679 66.0857 -55.9933 -59.0337 -176.4801 61.4409 62.1541 -55.2923 -177.3713 -164.8112 75.6804 -46.2062 72.3654 -47.1429 -169.0296 -47.8963 -167.4046 70.7087 -55.4162 -176.1282 67.38 64.6763 -56.0356 -172.5274 -177.7904 61.4977 -54.9941 55.5549 176.2484 -67.2614 -64.5266 56.1668 172.657 177.9052 -61.4013 55.0889 -178.2016 -0.1453 1.6213 179.6776 0.0514 179.9888 -179.7739 0.1635 178.131 -1.7042 0.0984 -179.7367 0.04 -179.9072 179.8777 -0.0695 -0.1399 -179.9875 179.8083 -0.0392 0.0966 -179.842 179.9442 0.0055 2.5984 -176.4641 -179.22 0.0067 0.6897 179.9164 0.0051 179.9519 -179.9066 0.0402 179.0499 -0.8786 -0.0118 -179.9402 0.0051 -179.9533 179.9356 -0.0228 0.0077 -179.9689 179.9671 -0.0095 -0.0122 -179.9603 179.9644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C21H19F10FeN(5) C1 1 C1 1 C1 1 0.1732542 0.0710886 0.0606420 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. Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 3413 NPtTot= 438752 NUsed= 463332 NTot= 463364 NSgBfM= 620 620 620 621 622 NAtAll= 52 52. 1 Alpha Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) open 1 1 1 -1987.70602174433 -1987.70602174 1 0.8877e-09 2.0329 6.0099 1.924319536492e+03 -1.267786174114e+04 4.762981049711e+03 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 462851 words used for storage of precomputed grid. IEnd= 1765519 IEndB= 1765519 NGot= 5368709120 MDV= 5367374888 LenX= 5367374888 LenY= 5366947826 Fock matrices will be formed incrementally for 20 cycles. 6.0099 Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Forming Gx(P) for the SCF density, NAtomX= 52. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5368708600. G2DrvN: will do 53 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=3. Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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. MDV= 5368708596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=5. 156 vectors produced by pass 0 Test12= 1.26D-13 1.00D-09 XBig12= 2.87D+02 3.79D+00. AX will form 156 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 156 vectors produced by pass 1 Test12= 1.26D-13 1.00D-09 XBig12= 3.77D+01 9.01D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 156 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 1.56D+00 1.94D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 156 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 3.80D-02 4.31D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 156 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 5.88D-04 2.13D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 156 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 6.80D-06 1.73D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 156 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 7.09D-08 2.01D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 106 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 7.81D-10 1.76D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 8 Test12= 1.26D-13 1.00D-09 XBig12= 7.31D-12 1.58D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 9 Test12= 1.26D-13 1.00D-09 XBig12= 8.26D-14 1.96D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 10 Test12= 1.26D-13 1.00D-09 XBig12= 1.08D-15 1.81D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 1240 with in-core refinement. FullF1: Do perturbations 1 to 3. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 264.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 327.625 10.492 249.043 1.928 -0.181 216.871 328.374 14.972 271.777 3.097 -0.063 261.613 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 Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F C C C C C C F F F F F 57 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 1 19 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 0.00002 0.03092 0.00312 0.00316 0.00137 0.00139 0.00012 0.00607 0.00542 0.00151 0.00152 -0.00002 -0.00002 0.00047 0.00047 0.00005 0.00000 0.00073 0.00053 0.00104 0.00091 -0.00007 -0.00006 0.00002 0.00002 -0.00007 -0.00007 0.00010 0.00007 0.00702 -0.01641 0.00706 -0.00292 0.00475 -0.00296 0.00147 0.00009 0.00147 0.00007 0.00681 0.00747 0.00140 0.01132 -0.00014 0.00059 -0.00003 0.00288 -0.00007 -0.00002 0.00017 0.00017 0.05061 0.00072 2.49783 0.87783 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0.4016 0.6271 0.149 0.7646 0.4378 0.7444 -0.5042 -0.0286 -0.0224 0.051 -3.833 -3.011 6.844 -1.368 -1.075 2.442 -1.278 -1.004 2.283 4 C 13 0.7645 -0.6342 -0.1157 -0.1047 -0.2993 0.9484 0.6361 0.7129 0.2952 -0.0096 -0.009 0.0186 -1.287 -1.214 2.501 -0.459 -0.433 0.892 -0.429 -0.405 0.834 5 C 13 0.7616 -0.6403 0.1005 0.1082 0.2785 0.9543 0.639 0.7159 -0.2814 -0.0096 -0.0091 0.0187 -1.288 -1.219 2.507 -0.459 -0.435 0.894 -0.429 -0.407 0.836 6 C 13 -0.1101 0.0696 0.9915 0.8082 -0.5743 0.1301 0.5785 0.8157 0.0069 -0.0056 -0.0055 0.0111 -0.75 -0.743 1.493 -0.268 -0.265 0.533 -0.25 -0.248 0.498 7 C 13 -0.4558 0.8852 -0.0937 -0.6747 -0.2749 0.685 0.5806 0.3754 0.7225 -0.0247 -0.0205 0.0451 -3.311 -2.745 6.056 -1.182 -0.979 2.161 -1.104 -0.916 2.02 8 C 13 -0.3796 0.9101 0.1663 0.7167 0.1756 0.6749 -0.585 -0.3754 0.7189 -0.0243 -0.0197 0.0441 -3.265 -2.648 5.913 -1.165 -0.945 2.11 -1.089 -0.883 1.972 9 C 13 0.0862 -0.4731 0.8768 0.995 -0.0032 -0.0996 0.05 0.881 0.4705 -0.0177 -0.009 0.0267 -2.373 -1.207 3.58 -0.847 -0.431 1.278 -0.792 -0.403 1.194 10 C 13 -0.0862 0.4576 0.885 0.9953 7.0E-4 0.0966 0.0435 0.8892 -0.4555 -0.0174 -0.0092 0.0266 -2.334 -1.229 3.563 -0.833 -0.439 1.272 -0.779 -0.41 1.189 11 C 13 -0.0079 -0.5163 0.8564 -0.5871 0.6956 0.414 0.8094 0.4996 0.3086 -0.0069 -0.0066 0.0136 -3.701 -3.547 7.247 -1.321 -1.265 2.586 -1.234 -1.183 2.417 12 H 1 0.0185 0.4877 0.8728 -0.5851 0.7131 -0.3861 0.8107 0.5036 -0.2986 -0.0069 -0.0066 0.0136 -3.707 -3.541 7.248 -1.323 -1.263 2.586 -1.237 -1.181 2.418 13 H 1 -0.5985 0.6969 -0.395 -0.5976 -0.06 0.7996 0.5336 0.7146 0.4523 -0.0049 -0.0044 0.0093 -2.617 -2.355 4.972 -0.934 -0.84 1.774 -0.873 -0.786 1.658 14 H 1 -0.5928 0.6922 0.4115 0.6012 0.0405 0.798 0.5358 0.7205 -0.4402 -0.0049 -0.0044 0.0093 -2.614 -2.347 4.961 -0.933 -0.837 1.77 -0.872 -0.783 1.655 15 H 1 0.7583 -0.6518 -0.0091 0.0024 -0.0112 0.9999 0.6519 0.7583 0.0069 -0.0032 -0.0031 0.0062 -1.687 -1.639 3.327 -0.602 -0.585 1.187 -0.563 -0.547 1.11 16 H 1 0.9193 -0.3933 0.0173 -0.0188 1.0E-4 0.9998 0.3932 0.9194 0.0073 -0.0046 -0.0045 0.0091 -2.445 -2.416 4.861 -0.873 -0.862 1.735 -0.816 -0.806 1.622 17 H 1 -0.4356 0.8797 -0.1906 0.8114 0.292 -0.5064 0.3898 0.3752 0.841 -0.0091 -0.0084 0.0174 -4.842 -4.468 9.31 -1.728 -1.594 3.322 -1.615 -1.49 3.105 18 H 1 -0.4004 0.888 0.2261 0.8272 0.2441 0.5062 -0.3943 -0.3897 0.8323 -0.009 -0.0083 0.0173 -4.786 -4.426 9.211 -1.708 -1.579 3.287 -1.596 -1.476 3.073 19 H 1 -0.6118 0.7909 -0.0128 0.7514 0.576 -0.322 0.2474 0.2066 0.9466 -0.0341 -0.0285 0.0626 -18.213 -15.182 33.395 -6.499 -5.417 11.916 -6.075 -5.064 11.139 20 H 1 -0.5938 0.8041 0.0275 0.7642 0.553 0.3319 -0.2517 -0.2181 0.9429 -0.0335 -0.0282 0.0617 -17.882 -15.025 32.907 -6.381 -5.361 11.742 -5.965 -5.012 10.977 21 H 1 0.2632 0.8692 -0.4185 0.6357 -0.4826 -0.6025 0.7257 0.1075 0.6796 -0.0162 -0.0156 0.0318 -8.632 -8.314 16.945 -3.08 -2.967 6.047 -2.879 -2.773 5.652 22 H 1 0.3406 0.7961 0.5002 0.6011 -0.5934 0.5353 0.723 0.1183 -0.6806 -0.016 -0.0155 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Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F C C C C C C F F F F F 0.681751 -0.929697 0.177876 0.176420 -0.214538 -0.213141 -0.233548 -0.390117 -0.387153 -0.347793 -0.347442 0.156503 0.154731 0.116713 0.116892 0.133539 0.108743 0.144888 0.143860 0.148403 0.149765 0.171045 0.169828 0.130370 0.130545 0.126173 0.125754 0.148531 0.148075 0.374449 -0.395809 0.367147 0.394554 0.360608 0.395830 0.367334 -0.393712 -0.383305 -0.393260 -0.394303 -0.393120 0.289317 -0.196989 0.283396 0.412461 0.339195 0.418681 -0.401908 -0.391851 -0.407542 -0.417169 -0.330980 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Fe N C C C C C C C C C C C C C C C F F F F F C C C C C C F F F F F 0.681751 -0.562363 0.177876 0.176420 0.058678 0.058482 0.008734 0.074219 0.076300 0.057281 0.056931 0.374449 -0.395809 0.367147 0.394554 0.360608 0.395830 -0.393712 -0.383305 -0.393260 -0.394303 -0.393120 0.289317 -0.196989 0.283396 0.412461 0.339195 0.418681 -0.401908 -0.391851 -0.407542 -0.417169 -0.330980 -0.00000 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 Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F C C C C C C F F F F F 3.782695 0.129559 0.000851 0.000350 0.002111 0.002194 -0.000135 0.005075 0.005262 0.006344 0.006099 -0.000060 -0.000057 0.000721 0.000732 0.000071 -0.000002 0.001577 0.001138 -0.003437 -0.003451 -0.000291 -0.000268 -0.000077 -0.000053 -0.000204 -0.000203 -0.001292 -0.001297 0.034303 -0.004633 0.034736 -0.017838 0.031283 -0.017882 -0.005450 -0.001059 0.002061 -0.001061 0.002284 0.001805 -0.001421 0.017160 -0.000285 0.000866 -0.000798 0.002078 -0.000273 0.000012 0.000085 0.000135 -0.010058 4.00000 -5.76073807e-03 2.12233467e+00 -6.02085199e-03 3.27624658e+02 1.04921306e+01 2.49043293e+02 1.92785624e+00 -1.80919240e-01 2.16870682e+02 -1105.2162 -6.0350 -0.7639 -0.0008 0.0005 0.0008 6.9225 9.4216 13.5444 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1105.2162 7.1586 13.4973 16.9532 24.5944 38.2462 50.9895 54.0380 67.7383 79.7377 109.5384 112.1428 117.6842 128.8827 129.9524 133.6541 138.9814 155.6802 165.9730 170.2618 186.2348 216.6011 220.6658 223.1294 253.8214 275.1257 276.0426 276.0588 278.2923 283.4773 287.7952 290.9558 294.1974 312.2331 317.3169 326.3622 333.3400 348.9419 357.6227 364.0968 367.7283 370.5401 404.6809 414.3216 428.4961 430.0274 434.9265 450.8727 454.8844 483.8967 490.4811 499.0450 499.5852 539.8374 573.4370 586.1544 595.0529 607.2823 639.1366 650.8941 679.7257 689.9003 707.9616 733.1537 740.3127 749.9632 759.9376 783.2134 792.6682 809.0028 881.6600 885.1997 923.2975 931.4224 940.6182 947.6932 951.8798 977.2325 983.1983 990.7248 1012.1780 1021.0264 1039.0779 1056.8568 1085.7115 1093.5529 1102.6885 1118.7006 1121.2514 1158.6403 1169.1050 1228.9055 1244.9016 1253.5781 1270.9801 1284.2169 1290.2519 1294.5154 1315.3212 1334.2756 1340.0936 1350.4783 1371.3303 1379.9334 1399.4180 1404.3424 1405.9688 1422.1049 1429.2890 1440.9825 1447.6190 1474.1675 1483.2117 1491.1862 1493.0042 1500.2517 1500.9254 1508.9154 1514.5989 1519.0708 1519.4531 1524.5042 1527.0452 1543.4316 1566.2189 1570.6339 1607.1311 1657.4968 1690.7443 1691.3831 1703.2920 1712.4905 3013.8356 3018.0897 3063.1595 3066.7717 3069.7236 3070.7530 3074.9114 3120.7817 3121.7299 3124.4321 3127.4654 3133.4661 3136.7092 3139.2565 3177.0862 3178.1723 3179.2265 3198.5145 1.0793 12.5231 11.0448 14.9042 7.2526 8.6011 4.2191 4.7723 9.7968 15.9244 4.8404 10.4677 3.9904 13.2254 11.8255 2.5642 5.3592 1.2780 16.5304 12.1192 16.5797 2.6379 4.1018 10.7173 5.5698 1.7978 10.4180 16.7311 4.7393 16.3852 1.5586 1.8431 1.2920 17.8943 2.3085 11.3306 2.4950 3.2496 6.0282 7.0306 11.0991 8.2976 2.2037 2.5073 12.6337 2.0664 12.4998 16.0615 16.0652 10.9555 2.2425 8.3358 3.6286 2.4106 16.3295 17.2413 2.6663 11.3334 10.6073 4.6530 12.1651 12.1917 11.9901 11.5669 12.0263 12.7813 2.9480 2.9581 5.5424 13.3851 1.4857 2.2791 12.1492 3.2569 1.9726 1.4505 1.5296 1.6719 14.2669 1.6276 1.5597 1.4851 1.7791 12.5120 1.6662 1.7291 13.0854 1.4349 11.7855 12.7250 1.9794 2.3123 2.2093 3.0365 1.6785 2.5523 12.2172 2.0399 12.7788 11.9973 1.4531 9.7333 6.5260 1.4738 2.9996 2.7289 1.4979 1.2742 1.2990 1.2232 1.2348 3.9983 1.0607 1.0641 1.0654 1.0783 1.0729 1.0750 1.0767 1.0880 5.3800 1.1211 1.0833 1.0583 11.5850 12.4580 1.4619 1.0856 8.1454 12.0401 12.0336 9.3687 1.0552 1.0549 1.0419 1.0459 1.0591 1.0596 1.0668 1.1031 1.1018 1.0825 1.0830 1.1028 1.1004 1.1006 1.1000 1.1018 1.1022 1.0943 0.7768 0.0004 0.0012 0.0025 0.0026 0.0074 0.0065 0.0082 0.0265 0.0597 0.0342 0.0776 0.0326 0.1294 0.1177 0.0270 0.0610 0.0182 0.2683 0.2070 0.3388 0.0729 0.1177 0.3144 0.2114 0.0802 0.4677 0.7512 0.2163 0.7758 0.0761 0.0919 0.0659 1.0278 0.1370 0.7111 0.1633 0.2331 0.4542 0.5491 0.8843 0.6712 0.2126 0.2536 1.3667 0.2251 1.3931 1.9237 1.9586 1.5114 0.3179 1.2231 0.5336 0.4139 3.1637 3.4901 0.5563 2.4626 2.5529 1.1615 3.3116 3.4189 3.5407 3.6632 3.8834 4.2355 1.0031 1.0691 2.0518 5.1615 0.6805 1.0522 6.1021 1.6647 1.0283 0.7676 0.8165 0.9407 8.1257 0.9413 0.9415 0.9121 1.1317 8.2340 1.1572 1.2183 9.3744 1.0580 8.7298 10.0648 1.5940 2.0575 2.0173 2.8115 1.5976 2.4800 11.9832 2.0141 13.0258 12.5842 1.5375 10.4589 7.2307 1.6535 3.4610 3.1709 1.7445 1.5183 1.5635 1.4965 1.5246 5.1194 1.3748 1.3941 1.3992 1.4299 1.4240 1.4420 1.4553 1.4792 7.3182 1.5351 1.4883 1.4854 16.7436 18.1070 2.2247 1.7573 13.7189 20.2939 20.5695 16.1877 5.6473 5.6612 5.7599 5.7959 5.8800 5.8869 5.9427 6.3297 6.3261 6.2262 6.2414 6.3796 6.3789 6.3904 6.5418 6.5568 6.5638 6.5962 5408.4577 0.1640 0.8003 0.3526 0.0406 0.0356 0.1551 0.0056 0.9633 0.4370 3.4443 6.9032 2.9116 0.8677 0.3852 1.4605 0.5922 0.0101 2.9276 0.0111 45.4196 2.4293 0.2369 4.1380 25.3779 0.5243 0.3129 0.0958 3.2366 1.8555 5.4228 0.5846 0.8991 0.3495 8.5247 2.3165 0.1193 2.2258 6.0492 4.3774 6.0258 29.0856 4.8204 0.0319 0.0100 9.5146 0.0391 0.3761 11.8305 1.6659 0.1502 4.1949 0.8982 19.7660 20.7516 0.4522 31.9677 1.9574 7.9748 36.9909 0.0742 0.0098 0.1938 0.9272 5.2095 0.1124 14.3037 1.9321 79.6461 1.2184 0.1229 25.7366 413.5429 64.6887 2.7222 0.7870 3.0187 1.2964 183.1222 8.0918 5.0414 16.4946 9.9598 276.6197 1.5987 32.2203 252.7029 3.7780 25.7989 7.8025 22.7541 9.8074 1.0424 37.8621 0.7307 26.9763 55.4308 31.0213 40.5883 0.3059 1.6715 3.3770 52.3169 0.2486 34.5540 20.9182 1.8255 1.6473 7.4564 35.5217 38.1239 264.8673 4.3093 2.0313 1.3774 20.7567 1.2498 0.3518 2.6795 17.5814 409.3667 68.6406 18.0097 19.7947 216.3867 218.6772 119.4186 6.3666 26.6705 6.7090 69.9925 16.7610 26.1458 30.6342 0.9053 36.1689 26.9549 4.2825 26.2665 18.3540 20.4058 11.7914 11.1614 36.2837 37.1932 41.5745 8.4135 13.0051 11.4957 30.1559 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