Gaussian 16 GINC-MOLSCI-D140-83 FOO L-TS-allene_tight_redo ES64L-G16RevC.02 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 52 52 296 (5D, 7F) def2SVP 96 96 96 96 96 96 C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0998,-1.2203,-.9201;-.8906,.0199,-.0156;-1.1288,-.1346,1.5138;-2.6691,-.1956,1.4882;-1.1713,1.42,-.6159;-2.7138,1.363,-.6078;-2.6982,-.0307,-.0199;-2.6465,-1.2428,-.9209;-.63,-2.109,-.4721;-.6379,-1.0716,-1.9085;-.654,-1.0415,1.9147;-.7097,.7284,2.054;-3.0928,-1.1526,1.8281;-3.1769,.6172,2.0294;-.7368,1.5239,-1.6216;-.7339,2.2018,.0255;-3.1755,1.4125,-1.6051;-3.2009,2.1098,.037;-3.1048,-1.0756,-1.9069;-3.0941,-2.1451,-.4782;1.1039,.0408,.0241;1.7234,1.2275,-.1463;1.6784,-1.1513,.2713;3.1389,1.221,.3855;1.423,1.984,-.8743;3.1406,-1.312,-.1106;1.2225,-1.9311,.8887;3.8608,.0424,-.3129;3.1566,1.0695,1.4784;3.6643,2.1651,.176;3.2751,-1.9405,-1.0085;3.6206,-1.8701,.712;3.9157,.2766,-1.3884;4.9018,-.0368,.0422; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-163958.inp" -scrdir="/home/foo/scratch/" cpu=0-63 mem=512GB chk=L-TS-allene_tight_redo.chk #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 L-TS-allene_tight_redo 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 26 26 26 28 28 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.5492 1.5468 1.1005 1.1011 1.5556 1.549 1.8082 1.9951 1.5418 1.0994 1.101 1.5174 1.1004 1.1006 1.5436 1.1005 1.1018 1.5127 1.1 1.1003 1.5112 1.1001 1.1002 1.3495 1.3462 1.512 1.092 1.5199 1.0942 1.5485 1.1036 1.1007 1.5472 1.1042 1.1039 1.102 1.1027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 26 26 33 1 1 1 1 1 1 2 2 2 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 26 33 34 33 34 34 98.448 110.5559 111.0578 114.5409 114.8994 107.1791 118.2863 118.2225 80.8674 98.917 116.2964 81.1689 97.7319 80.9813 100.3341 98.0804 111.9804 110.2559 113.8846 114.8054 107.6567 91.795 114.4531 115.0551 113.2153 113.5553 108.2247 98.3753 111.5866 110.1134 113.756 114.8254 107.9564 91.4733 114.3934 114.8561 113.4641 113.7094 108.3571 88.945 89.1694 89.4066 119.1222 120.3133 120.5028 91.2754 114.5031 114.7418 113.4703 113.8307 108.4059 117.7522 114.8973 127.3026 112.4279 124.5471 119.6688 117.2607 123.8488 117.8591 106.3274 111.3466 112.1031 109.5542 110.1458 107.3701 112.838 112.4354 106.527 109.5903 109.7329 105.3831 112.9691 107.5545 110.4591 109.6784 109.5364 106.4153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 7 7 2 2 21 21 1 1 -1 -2 179.7844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4209 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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 21 21 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 22 23 22 23 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 24 25 24 25 26 27 26 27 28 29 30 28 29 30 28 31 32 28 31 32 26 33 34 26 33 34 26 33 34 24 33 34 24 33 34 24 33 34 75.1198 -74.1725 0.3732 178.9522 -45.1549 165.5528 -119.9015 58.6775 -163.9971 46.7106 121.2563 -60.1646 -0.4409 116.1713 -117.5215 116.8195 -126.5683 -0.2611 -118.4373 -1.8251 124.4821 -73.8229 46.0657 165.9074 76.0521 -164.0593 -44.2177 0.75 120.6386 -119.5197 -178.3419 -58.4533 61.3884 74.6783 -45.0672 -164.9333 -75.2166 165.0379 45.1718 0.1983 -119.5472 120.5867 -179.2594 60.995 -58.8711 119.9556 -120.896 -0.3778 -0.7546 118.3938 -121.088 -119.3487 -0.2002 120.3179 135.1739 -47.1572 -104.4697 73.1992 14.1641 -168.167 -0.8836 115.6994 -118.0137 -119.3287 -2.7457 123.5412 115.9142 -127.5028 -1.2159 0.7527 -87.7084 89.4482 -116.8981 154.6408 -28.2026 119.169 30.7079 -152.1355 -0.2342 -116.9144 116.8442 117.8714 1.1912 -125.0502 -117.0475 126.2723 0.0309 0.1985 88.5278 -88.6233 117.6851 -153.9856 28.8633 -117.8706 -29.5413 153.3077 0.3737 -117.1379 118.2449 -88.057 154.4313 29.8142 89.06 -28.4517 -153.0688 159.2897 -41.5945 -18.0519 141.064 161.1186 -30.771 -21.475 146.6354 55.2566 -64.0144 175.6756 -104.9932 135.7357 15.4257 18.1842 -106.3912 138.6556 -150.6564 84.7682 -30.185 -55.8775 65.2993 -178.9552 64.5581 -174.2651 -58.5195 -177.5528 -56.376 59.3695 20.6846 -99.281 144.2728 146.801 26.8355 -89.6107 -97.9346 142.0999 25.6537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 310 A 296 A 490 310 921.2452798964 34 1.00e+00 60 F 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.10033 0.00033 0.00138 0.00231 0.00390 0.00434 0.00484 0.00634 0.01008 0.01261 0.01663 0.01701 0.01717 0.01774 0.01858 0.02553 0.02597 0.02849 0.02906 0.03348 0.03531 0.03553 0.03717 0.03905 0.04151 0.04170 0.04186 0.04387 0.04393 0.04444 0.04630 0.04918 0.04921 0.05064 0.05084 0.05185 0.05229 0.05301 0.05729 0.05887 0.06146 0.06324 0.06421 0.06436 0.06549 0.07145 0.07572 0.07717 0.08011 0.08732 0.08788 0.09535 0.10212 0.10389 0.10406 0.10901 0.11088 0.13867 0.17554 0.18959 0.20557 0.20642 0.20971 0.21774 0.21914 0.22293 0.22805 0.24545 0.26058 0.26572 0.28544 0.28948 0.29964 0.30917 0.32923 0.33501 0.33559 0.33687 0.33749 0.33852 0.33871 0.33941 0.33994 0.34012 0.34042 0.34070 0.34131 0.34146 0.34209 0.34244 0.34303 0.34329 0.35795 0.36358 0.49335 0.50178 7.077671782e-16 0.00000000e+00 Linear search 1 2 0.00000155 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.92368 2.92629 2.07942 2.08039 2.93133 2.92256 3.34105 4.00256 2.92111 2.07860 2.08009 2.87612 2.07991 2.08012 2.92232 2.08015 2.08085 2.87090 2.07945 2.07980 2.86901 2.07960 2.07973 2.55442 2.54725 2.85657 2.06463 2.86941 2.06853 2.92585 2.08522 2.07945 2.92067 2.08620 2.08679 2.08248 2.08277 1.68827 1.94603 1.94988 1.99878 2.00714 1.87118 2.07638 2.07382 1.44271 1.69871 2.05090 1.44589 1.67502 1.44428 1.71814 1.68442 1.96160 1.94074 1.99172 2.00505 1.87722 1.60116 1.99982 2.00525 1.98010 1.98337 1.88569 1.68747 1.95755 1.93874 1.99294 2.00074 1.88242 1.59809 1.99856 2.00355 1.98143 1.98622 1.88708 1.55168 1.55334 1.55634 2.08529 2.09920 2.09719 1.59586 2.00088 2.00181 1.98247 1.98622 1.88744 2.06336 2.00513 2.21375 1.97413 2.17041 2.09846 2.05502 2.15635 2.05990 1.85365 1.94352 1.95606 1.91462 1.92318 1.87324 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 2.92629 2.07942 2.08039 2.93133 2.92256 3.34105 4.00256 2.92111 2.07860 2.08009 2.87612 2.07991 2.08012 2.92232 2.08015 2.08085 2.87090 2.07945 2.07980 2.86901 2.07960 2.07973 2.55442 2.54725 2.85657 2.06463 2.86941 2.06853 2.92585 2.08522 2.07945 2.92067 2.08620 2.08679 2.08248 2.08277 1.68827 1.94603 1.94988 1.99878 2.00714 1.87118 2.07638 2.07382 1.44271 1.69871 2.05090 1.44589 1.67502 1.44428 1.71814 1.68442 1.96160 1.94074 1.99172 2.00505 1.87722 1.60116 1.99982 2.00525 1.98010 1.98337 1.88569 1.68747 1.95755 1.93874 1.99294 2.00074 1.88242 1.59809 1.99856 2.00355 1.98143 1.98622 1.88708 1.55168 1.55334 1.55634 2.08529 2.09920 2.09719 1.59586 2.00088 2.00181 1.98247 1.98622 1.88744 2.06336 2.00513 2.21375 1.97413 2.17041 2.09846 2.05502 2.15635 2.05990 1.85365 1.94352 1.95606 1.91462 1.92318 1.87324 1.96837 1.95957 1.85708 1.91686 1.91702 1.83926 1.97452 1.87797 1.92556 1.91357 1.91080 1.85752 3.14142 3.16588 1.35602 -1.35123 0.00179 3.11909 -0.73336 2.84257 -2.08760 1.02970 -2.82686 0.74907 2.10208 -1.06380 -0.00206 2.03759 -2.04621 2.04611 -2.19742 0.00196 -2.05786 -0.01820 2.18118 -1.34631 0.73865 2.84427 1.36658 -2.83164 -0.72602 0.00610 2.09106 -2.08651 -3.12307 -1.03811 1.06751 1.34983 -0.73668 -2.84477 -1.36371 2.83296 0.72487 -0.00228 -2.08878 2.08631 -3.13165 1.06502 -1.04307 2.09787 -2.09944 -0.00181 -0.00615 2.07971 -2.10584 -2.08357 0.00230 2.09993 2.34216 -0.84294 -1.84152 1.25657 0.23565 -2.94945 -0.00703 2.03246 -2.05169 -2.06843 -0.02894 2.17010 2.03509 -2.20860 -0.00957 0.00613 -1.53380 1.54902 -2.05036 2.69290 -0.50747 2.06959 0.52966 -2.67071 0.00263 -2.03642 2.04842 2.06154 0.02248 -2.17586 -2.03736 2.20677 0.00843 -0.00228 1.53668 -1.54621 2.05158 -2.69264 0.50766 -2.06301 -0.52405 2.67625 0.00179 -2.05381 2.05943 -1.53842 2.68916 0.51921 1.54399 -0.51162 -2.68156 2.78767 -0.65564 -0.30461 2.53527 2.82561 -0.48479 -0.36388 2.60890 0.94913 -1.13440 3.05014 -1.90456 2.29509 0.19645 0.28804 -1.88875 2.39087 -2.69426 1.41213 -0.59143 -0.97920 1.13721 -3.12636 1.12313 -3.04364 -1.02402 -3.10138 -0.98497 1.03465 0.38897 -1.70723 2.54427 2.58890 0.49271 -1.53898 -1.67917 2.50782 0.47613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000007 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.600576e-14 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 26 26 26 28 28 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.5471 1.5485 1.1004 1.1009 1.5512 1.5466 1.768 2.1181 1.5458 1.0999 1.1007 1.522 1.1006 1.1007 1.5464 1.1008 1.1011 1.5192 1.1004 1.1006 1.5182 1.1005 1.1005 1.3517 1.3479 1.5116 1.0926 1.5184 1.0946 1.5483 1.1035 1.1004 1.5456 1.104 1.1043 1.102 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 26 26 33 1 1 1 1 1 1 2 2 2 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 26 33 34 33 34 34 96.731 111.4991 111.7202 114.5217 115.0009 107.2107 118.9676 118.8209 82.6614 97.3289 117.508 82.8432 95.9716 82.7513 98.4421 96.5102 112.3914 111.196 114.1173 114.8812 107.5567 91.7396 114.5811 114.8925 113.4513 113.6385 108.0418 96.685 112.1595 111.0818 114.1869 114.6339 107.855 91.5637 114.5089 114.7947 113.5276 113.8019 108.1218 88.9048 88.9997 89.1715 119.4786 120.2751 120.1603 91.4359 114.6418 114.6955 113.587 113.8021 108.1422 118.222 114.8854 126.8384 113.1093 124.3555 120.2331 117.7441 123.5497 118.0235 106.2063 111.3555 112.0742 109.6996 110.1902 107.329 112.7792 112.2751 106.4028 109.8282 109.8374 105.3819 113.1319 107.5995 110.3262 109.6397 109.4807 106.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 7 2 21 1 -1 179.9903 -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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 21 21 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 22 23 22 23 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 24 25 24 25 26 27 26 27 28 29 30 28 29 30 28 31 32 28 31 32 26 33 34 26 33 34 26 33 34 24 33 34 24 33 34 24 33 77.6945 -77.4195 0.1024 178.7108 -42.0186 162.8674 -119.6107 58.9977 -161.9673 42.9187 120.4406 -60.951 -0.1183 116.7453 -117.2394 117.2336 -125.9028 0.1125 -117.9065 -1.0429 124.9725 -77.1381 42.3214 162.9645 78.2995 -162.241 -41.5979 0.3494 119.8089 -119.548 -178.9387 -59.4792 61.1639 77.3396 -42.2085 -162.9932 -78.135 162.3169 41.5322 -0.1304 -119.6785 119.5368 -179.4305 61.0214 -59.7633 120.1993 -120.2893 -0.1037 -0.3526 119.1588 -120.6557 -119.3796 0.1318 120.3174 134.1958 -48.2967 -105.5112 71.9962 13.5016 -168.9909 -0.4029 116.4515 -117.5532 -118.5124 -1.6581 124.3373 116.6019 -126.5437 -0.5484 0.3513 -87.88 88.7522 -117.4768 154.292 -29.0759 118.5788 30.3475 -153.0203 0.1506 -116.6785 117.3657 118.1173 1.2882 -124.6677 -116.7324 126.4385 0.4827 -0.1308 88.0451 -88.591 117.5472 -154.2769 29.087 -118.2018 -30.0258 153.3381 0.1028 -117.6748 117.9966 -88.145 154.0774 29.7488 88.4641 -29.3135 -153.6421 159.7217 -37.5651 -17.4528 145.2603 161.8953 -27.7768 -20.849 149.4789 54.3812 -64.9961 174.7602 -109.1234 131.4992 11.2556 16.5036 -108.2173 136.987 -154.3698 80.9093 -33.8863 -56.1043 65.1573 -179.1271 64.3507 -174.3877 -58.6721 -177.696 -56.4344 59.2813 22.2861 -97.8169 145.7757 148.3332 28.2301 -88.1772 -96.2096 143.6874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0296587809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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5.103979 5.300883 7.125099 7.287488 6.603596 6.383093 2.455243 2.910114 1.518429 2.581879 3.830323 0.000000 3.072522 3.084112 3.060963 4.357616 4.415321 5.391021 4.503610 4.375094 2.353302 3.503680 2.349748 3.500488 4.553579 5.256341 4.712690 4.681802 6.102460 6.102135 5.270796 4.580876 2.155466 3.367347 1.094617 3.752485 4.302749 2.250696 0.000000 5.229781 4.885179 5.388619 6.857587 5.303415 6.793238 6.650365 6.738992 5.047162 4.976033 5.213532 5.253151 7.459045 7.509801 5.066660 5.168930 7.362332 7.448995 7.317772 7.363912 2.779443 2.447176 2.551792 1.548293 3.200078 1.545553 3.517113 0.000000 5.487428 4.576779 4.559705 6.069836 4.898188 6.326017 6.245018 6.789235 5.407863 5.595343 4.493322 4.019533 6.759372 6.468626 5.047105 4.382510 7.133386 6.694079 7.532029 7.394333 2.737678 2.171974 2.948598 1.103453 3.049918 2.865122 3.674366 2.183261 0.000000 6.012754 5.161815 5.578155 6.982702 5.033885 6.559725 6.823111 7.331493 6.154077 5.823758 5.745203 5.071049 7.808386 7.346962 4.846178 4.493199 7.182466 6.958344 7.866534 8.116339 3.337829 2.178563 3.871619 1.100395 2.483917 3.528114 4.849397 2.187265 1.775335 0.000000 4.532203 4.833692 5.437401 6.750298 5.680426 6.949462 6.443080 6.060871 4.021204 4.228786 5.004875 5.720922 7.091174 7.638031 5.430146 5.941699 7.400425 7.803773 6.615088 6.477338 3.131288 3.649443 2.189793 3.466255 4.409166 1.103970 2.770143 2.182888 3.910962 4.298181 0.000000 5.128210 5.052376 5.160549 6.612080 6.021187 7.300665 6.696596 6.594384 4.511922 5.166880 4.553981 5.233439 6.913645 7.396773 6.049616 6.047802 7.968280 7.988673 7.358960 6.908038 3.230195 3.719648 2.114727 3.133643 4.727131 1.104283 2.419364 2.183240 3.056880 4.061701 1.756396 0.000000 5.308176 5.113327 5.891896 7.267351 5.343289 6.836090 6.832052 6.811607 5.251145 4.831586 5.833079 5.837288 7.911960 7.941776 4.883577 5.308307 7.255835 7.562020 7.237306 7.522032 3.147307 2.689765 3.114756 2.154856 3.113924 2.179000 4.147395 1.101999 3.071276 2.466537 2.345715 3.023396 0.000000 6.272235 5.920802 6.288379 7.795248 6.357338 7.852126 7.687879 7.786499 6.003797 6.041450 6.025219 6.078301 8.361055 8.420888 6.142836 6.145874 8.447981 8.466496 8.392906 8.362566 3.803746 3.422291 3.420569 2.190315 4.153356 2.177068 4.247614 1.102152 2.516983 2.526794 2.706016 2.339731 1.765256 0.000000 C14H20 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.134,-1.1992,-.9548;-.968,.0191,-.0156;-1.1554,-.1785,1.5115;-2.7004,-.2264,1.4937;-1.2009,1.4375,-.5862;-2.7463,1.3813,-.5831;-2.7354,-.0275,-.0148;-2.6823,-1.2253,-.9462;-.6597,-2.0992,-.5355;-.6772,-1.0192,-1.9401;-.6813,-1.1018,1.8758;-.7246,.6616,2.0773;-3.1325,-1.1848,1.8193;-3.1954,.5796,2.0568;-.7562,1.5613,-1.5855;-.7682,2.2058,.0734;-3.2076,1.4494,-1.5798;-3.2337,2.1203,.0709;-3.1498,-1.0427,-1.9255;-3.1244,-2.1389,-.5205;1.1495,.0435,.0236;1.7782,1.2296,-.1351;1.7262,-1.1514,.2616;3.1987,1.2219,.3816;1.4431,2.0193,-.8117;3.1914,-1.3142,-.1024;1.2471,-1.9507,.8357;3.9076,.038,-.3205;3.2278,1.0773,1.4751;3.7239,2.1635,.1615;3.3337,-1.9602,-.9863;3.6626,-1.8569,.736;3.9487,.2658,-1.3979;4.9523,-.0401,.0217; 1.5289271 0.4165848 0.3900153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 0.5483 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3950423052. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.70D+02 9.35D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.21D+01 7.07D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.17D+00 2.01D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.84D-02 2.50D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.32D-04 1.74D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.79D-06 1.60D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.35D-08 1.29D-05. 49 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.50D-10 1.21D-06. 7 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.96D-12 1.45D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.52D-14 8.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.185 0.916 142.710 1.502 -3.326 118.781 228.870 1.232 171.019 1.938 -6.713 141.152 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 C C C C C C C C H H H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.09726 0.00754 -0.09055 0.03047 -0.08658 0.02825 -0.16973 0.02731 -0.00054 -0.00043 -0.00031 -0.00025 -0.00173 -0.00201 -0.00049 -0.00072 -0.00189 -0.00186 -0.00195 -0.00181 -0.20397 0.10462 0.08410 -0.03001 -0.00882 -0.03038 -0.00857 0.04433 0.00457 -0.00029 0.00698 0.00582 -0.00018 0.00302 -54.66726 4.23542 -50.89678 17.12541 -48.66440 15.87907 -95.40598 15.35024 -1.21037 -0.95680 -0.68828 -0.56740 -3.86054 -4.48349 -1.10257 -1.61876 -4.23406 -4.14883 -4.36848 -4.03891 -114.65315 58.80667 47.27100 -16.86591 -19.71911 -17.07514 -19.14609 24.91565 10.22293 -0.63803 15.60230 13.01281 -0.40512 6.75228 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-3.942 8.094 -3.881 -3.685 7.566 2 C 13 0.6574 -0.0976 0.7472 0.7358 0.2967 -0.6087 -0.1623 0.95 0.2669 -0.0457 0.0171 0.0286 -6.129 2.289 3.841 -2.187 0.817 1.37 -2.045 0.763 1.281 3 C 13 -0.5261 -0.1144 0.8427 0.0013 0.9908 0.1353 0.8504 -0.0723 0.5211 -0.0073 0.0014 0.0059 -0.975 0.187 0.788 -0.348 0.067 0.281 -0.325 0.062 0.263 4 C 13 0.6537 0.6687 -0.3543 0.7556 -0.5513 0.3537 -0.0412 0.4989 0.8657 -0.0464 0.0171 0.0292 -6.221 2.3 3.92 -2.22 0.821 1.399 -2.075 0.767 1.308 5 C 13 -0.6292 0.7131 -0.3093 -0.0534 0.3574 0.9324 0.7754 0.6032 -0.1868 -0.0072 0.0021 0.0051 -0.965 0.276 0.688 -0.344 0.099 0.246 -0.322 0.092 0.23 6 C 13 0.9997 0.0258 -0.0029 0.0118 -0.3554 0.9346 -0.0231 0.9344 0.3556 -0.6279 0.3134 0.3145 -84.255 42.057 42.198 -30.064 15.007 15.057 -28.104 14.029 14.076 7 C 13 0.6354 0.6365 0.4372 -0.0801 -0.5087 0.8572 0.768 -0.5797 -0.2723 -0.0077 0.0023 0.0054 -1.032 0.312 0.72 -0.368 0.112 0.257 -0.344 0.104 0.24 8 C 13 -0.4426 0.8964 -0.0236 -0.2444 -0.0953 0.965 0.8628 0.4329 0.2612 -0.0079 -0.0013 0.0092 -4.201 -0.699 4.9 -1.499 -0.25 1.749 -1.401 -0.233 1.635 9 H 1 -0.6105 0.1741 0.7727 -0.0137 0.9731 -0.2301 0.7919 0.151 0.5916 -0.0078 0.0022 0.0056 -4.183 1.186 2.997 -1.493 0.423 1.07 -1.395 0.396 1.0 10 H 1 -0.531 0.601 -0.5973 0.3746 0.7988 0.4708 0.7601 0.0262 -0.6493 -0.0069 5.0E-4 0.0064 -3.69 0.272 3.418 -1.317 0.097 1.22 -1.231 0.091 1.14 11 H 1 0.555 0.4396 0.7062 -0.4392 0.8758 -0.2001 0.7065 0.1991 -0.6792 -0.0078 0.0016 0.0063 -4.176 0.828 3.348 -1.49 0.296 1.195 -1.393 0.276 1.117 12 H 1 -0.1059 -0.4361 0.8936 0.8815 -0.457 -0.1185 0.4601 0.7752 0.4328 -0.0085 0.0037 0.0048 -4.535 1.999 2.536 -1.618 0.713 0.905 -1.513 0.667 0.846 13 H 1 -0.1382 0.2157 0.9666 0.8479 0.5302 0.0029 -0.5119 0.82 -0.2562 -0.0084 0.0037 0.0047 -4.471 1.979 2.492 -1.595 0.706 0.889 -1.491 0.66 0.831 14 H 1 -0.5608 -0.3522 0.7493 9.0E-4 0.9047 0.426 0.828 -0.2395 0.507 -0.0072 9.0E-4 0.0062 -3.829 0.499 3.331 -1.366 0.178 1.188 -1.277 0.166 1.111 15 H 1 0.41 0.8915 0.1924 -0.1798 -0.1278 0.9754 0.8942 -0.4345 0.1079 -0.0078 -0.0014 0.0093 -4.188 -0.767 4.955 -1.494 -0.274 1.768 -1.397 -0.256 1.653 16 H 1 -0.1496 0.7261 -0.6711 0.8174 -0.2911 -0.4972 0.5564 0.6229 0.55 -0.0084 0.0036 0.0049 -4.498 1.904 2.594 -1.605 0.679 0.926 -1.5 0.635 0.865 17 H 1 -0.1646 0.9848 -0.0561 0.7428 0.1612 0.6498 -0.649 -0.0653 0.758 -0.0085 0.0038 0.0047 -4.519 2.019 2.5 -1.612 0.721 0.892 -1.507 0.674 0.834 18 H 1 0.1189 0.5467 0.8289 0.8518 0.3728 -0.368 -0.5102 0.7498 -0.4213 -0.0084 0.0036 0.0048 -4.475 1.904 2.571 -1.597 0.679 0.917 -1.493 0.635 0.858 19 H 1 0.1126 0.9515 0.2861 0.8047 -0.2563 0.5355 -0.5829 -0.1699 0.7946 -0.0085 0.0038 0.0046 -4.519 2.053 2.466 -1.612 0.733 0.88 -1.507 0.685 0.822 20 H 1 1.0 -0.0043 0.0089 -0.0077 0.2172 0.9761 0.0061 0.9761 -0.2172 -0.1652 -0.0598 0.225 -22.162 -8.031 30.193 -7.908 -2.866 10.774 -7.392 -2.679 10.071 21 C 13 0.6092 0.7926 0.0282 0.609 -0.4903 0.6235 -0.5079 0.3626 0.7813 -0.2475 -0.2208 0.4683 -33.208 -29.631 62.839 -11.849 -10.573 22.423 -11.077 -9.884 20.961 22 C 13 -0.5219 0.8526 -0.0242 0.7358 0.4356 -0.5185 0.4316 0.2885 0.8547 -0.2307 -0.2056 0.4363 -30.953 -27.589 58.543 -11.045 -9.844 20.889 -10.325 -9.203 19.528 23 C 13 0.8295 0.1881 0.5258 0.2448 0.7238 -0.6452 -0.5019 0.6639 0.5543 -0.0112 0.0033 0.0078 -1.497 0.445 1.053 -0.534 0.159 0.376 -0.499 0.148 0.351 24 C 13 0.8021 0.573 0.1681 -0.5377 0.5706 0.6208 0.2598 -0.5883 0.7657 -0.0314 6.0E-4 0.0308 -16.771 0.324 16.447 -5.984 0.116 5.869 -5.594 0.108 5.486 25 H 1 0.8587 -0.3029 -0.4135 0.0972 0.8883 -0.4488 0.5033 0.3452 0.7922 -0.0142 0.002 0.0122 -1.905 0.268 1.637 -0.68 0.096 0.584 -0.635 0.089 0.546 26 C 13 0.7882 -0.6099 -0.0822 0.4305 0.451 0.7818 0.4398 0.6516 -0.618 -0.0294 5.0E-4 0.0289 -15.683 0.289 15.394 -5.596 0.103 5.493 -5.231 0.096 5.135 27 H 1 0.432 0.1233 0.8934 0.5099 0.7837 -0.3547 0.7439 -0.6087 -0.2757 -0.0159 -0.0088 0.0247 -2.139 -1.18 3.319 -0.763 -0.421 1.184 -0.713 -0.393 1.107 28 C 13 -0.6777 -0.1524 0.7194 -0.0629 0.9867 0.1497 0.7327 -0.0562 0.6783 -0.0047 3.0E-4 0.0044 -2.506 0.159 2.346 -0.894 0.057 0.837 -0.836 0.053 0.783 29 H 1 0.1094 -0.6425 0.7584 -0.419 0.6621 0.6213 0.9013 0.3858 0.1968 -0.0038 -0.0014 0.0052 -2.037 -0.728 2.765 -0.727 -0.26 0.987 -0.68 -0.243 0.922 30 H 1 0.5591 -0.0649 0.8265 0.344 0.9253 -0.16 0.7544 -0.3738 -0.5396 -0.0038 -0.0013 0.005 -2.003 -0.684 2.687 -0.715 -0.244 0.959 -0.668 -0.228 0.896 31 H 1 0.0453 0.3594 0.9321 0.4985 0.8005 -0.3328 0.8657 -0.4797 0.1429 -0.0032 -0.001 0.0042 -1.715 -0.518 2.233 -0.612 -0.185 0.797 -0.572 -0.173 0.745 32 H 1 0.6472 0.678 0.3485 -0.4854 0.719 -0.4974 -0.5878 0.1527 0.7944 -0.0034 -0.0018 0.0051 -1.807 -0.941 2.748 -0.645 -0.336 0.98 -0.603 -0.314 0.917 33 H 1 -5.63857301e-01 -6.80319781e-02 -3.66744943e-02 2.52184664e+02 9.16459547e-01 1.42710233e+02 1.50164902e+00 -3.32572380e+00 1.18780512e+02 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.000542956 0.000538608 0.000504124 0.041363334 0.001245909 0.000997113 0.001239735 0.000441048 -0.001836226 -0.000305748 0.000126378 -0.003866085 0.001109214 -0.000867314 0.000677179 0.000743818 -0.003276596 0.000965794 -0.035816109 -0.000744735 0.001590084 0.001008007 0.002676228 0.001717420 -0.000725374 0.000105278 -0.000337475 -0.000179110 0.000114646 0.000143109 0.000187124 -0.000067392 -0.000167877 -0.000224440 -0.000199648 -0.000008902 0.000280559 0.000011811 -0.000008057 0.000380257 0.000019196 -0.000076038 0.000154115 -0.000154141 0.000064932 -0.000798225 -0.000049652 -0.000514847 0.000239589 0.000005210 -0.000017845 0.000345713 -0.000112442 0.000048616 0.000223295 0.000042286 -0.000003143 0.000256844 0.000097412 0.000095337 -0.033582651 -0.001762335 -0.001398087 0.013048988 0.005448616 -0.001300193 0.012205582 -0.004141699 0.002264066 0.001642958 0.000269243 -0.004037322 -0.001942187 0.001684708 0.002490958 0.000396735 -0.000065390 0.005085804 -0.001729141 -0.001418935 -0.002942299 0.000338081 0.000424075 0.000225009 -0.000633631 0.000163810 -0.000137753 0.000364446 -0.000194745 0.000102775 -0.001088700 -0.000088615 0.000200410 0.001101887 -0.000262954 -0.000348496 0.000062628 0.000001878 -0.000018659 -0.000210549 -0.000009747 -0.000153426 0.041363334 0.006737043 (Enter /opt/g16/c02-avx2/g16/l716.exe) 0.3358 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3950423052. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D+02 8.86D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.49D+01 7.90D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.09D+00 2.45D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.52D-02 2.67D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.05D-04 1.89D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.57D-06 1.61D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.02D-08 1.33D-05. 47 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.27D-10 1.20D-06. 8 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.93D-12 1.25D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.55D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3417 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3950423052. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.79D+02 8.99D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.46D+01 8.13D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.08D+00 2.53D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.50D-02 2.60D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.02D-04 1.82D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.50D-06 1.59D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.88D-08 1.29D-05. 47 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.18D-10 1.08D-06. 8 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.86D-12 1.20D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.50D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3430 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3950423052. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.78D+02 8.99D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.46D+01 8.14D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.08D+00 2.53D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.50D-02 2.60D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.02D-04 1.82D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.50D-06 1.59D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.87D-08 1.29D-05. 47 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.17D-10 1.07D-06. 8 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.86D-12 1.21D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.49D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -544.606983838523 -544.663114524526 -0.056130686003 -544.720193793113 -0.057079268587 -544.738914260260 -0.018720467147 -544.742062784476 -0.003148524216 -544.744556760242 -0.002493975766 -544.745363140770 -0.000806380528 -544.745679597995 -0.000316457225 -544.745820229802 -0.000140631807 -544.745933968311 -0.000113738509 -544.746002026042 -0.000068057731 -544.746037802401 -0.000035776359 -544.746054024228 -0.000016221827 -544.746061592598 -0.000007568371 -544.746062646174 -0.000001053576 -544.746062794198 -0.000000148023 -544.746062819532 -0.000000025334 -544.746062822108 -0.000000002576 -544.746062822609 -0.000000000501 -544.746062822707 -0.000000000098 -544.746062822724 -0.000000000017 -544.746062822740 -0.000000000016 -544.746062822742 -0.000000000003 -544.746062823 23 0.3430 5.380526655319e+02 -3.088233160269e+03 1.090519187904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719260326 LenY= 68719163785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.3430 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3950423052. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.78D+02 8.99D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.46D+01 8.14D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.08D+00 2.53D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.50D-02 2.60D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.02D-04 1.82D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.50D-06 1.59D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.87D-08 1.29D-05. 47 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.17D-10 1.07D-06. 8 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.86D-12 1.21D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.49D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.633 0.638 143.452 1.614 -3.491 118.791 232.403 1.240 171.731 2.097 -7.361 140.466 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 C C C C C C C C H H H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.06724 -0.00755 0.06642 -0.02441 0.06105 -0.02295 0.11300 -0.02227 0.00019 0.00003 -0.00005 -0.00004 0.00106 0.00118 0.00012 0.00027 0.00117 0.00108 0.00123 0.00103 0.22095 -0.07516 -0.06290 0.02923 0.00772 0.02949 0.00765 -0.03433 -0.00415 0.00034 -0.00589 -0.00498 0.00014 -0.00212 37.79725 -4.24650 37.33196 -13.72044 34.31803 -12.89790 63.51951 -12.51895 0.42871 0.07729 -0.11338 -0.08424 2.37608 2.62764 0.26616 0.61189 2.60781 2.41905 2.74703 2.29803 124.19456 -42.24489 -35.35469 16.42820 17.26044 16.57387 17.09902 -19.29630 -9.27147 0.75432 -13.15448 -11.13935 0.32214 -4.73210 13.48700 -1.51526 13.32097 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -544.7460628 0.342988 0. 0.04702 6.405E-9 1.45E-7 0.3020747 0.3153477 -544.4307151 -544.4297709 -544.4840081 C01 [X(C14H20)] -0.3507862 -0.0657682 -0.0223176 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0.0053528 -0.0123306 -0.0423233 -0.0121235 0.0249059 0.0552681 0.0246385 -0.1378164 -0.2606216 -0.0028669 -0.0269231 0.0684833 0.0586289 0.0003221 -0.0349415 -0.0024898 0.0469511 251.6288095|0.7426174|143.3312582|1.7253145|-3.8927251|118.9149094 0.000000035 -0.000000008 -0.000000109 0.000000002 0.000000031 -0.000000102 -0.000000146 0.000000036 -0.000000101 -0.000000123 0.000000050 -0.000000239 0.000000078 0.000000014 -0.000000113 0.000000066 0.000000047 -0.000000253 0.000000025 0.000000058 -0.000000229 0.000000061 0.000000038 -0.000000222 0.000000014 0.000000010 -0.000000052 0.000000147 0.000000004 -0.000000056 -0.000000183 0.000000020 -0.000000058 -0.000000166 0.000000022 -0.000000069 -0.000000176 0.000000060 -0.000000271 -0.000000168 0.000000064 -0.000000282 0.000000163 0.000000009 -0.000000078 0.000000037 0.000000013 -0.000000080 0.000000161 0.000000046 -0.000000288 0.000000033 0.000000054 -0.000000294 0.000000149 0.000000042 -0.000000267 0.000000005 0.000000051 -0.000000266 0.000000005 -0.000000021 0.000000094 0.000000028 -0.000000029 0.000000145 -0.000000047 -0.000000029 0.000000144 -0.000000015 -0.000000054 0.000000261 0.000000108 -0.000000027 0.000000108 -0.000000021 -0.000000056 0.000000275 -0.000000095 -0.000000013 0.000000112 0.000000028 -0.000000060 0.000000332 -0.000000107 -0.000000045 0.000000269 0.000000025 -0.000000059 0.000000307 0.000000049 -0.000000059 0.000000296 -0.000000096 -0.000000057 0.000000323 0.000000127 -0.000000072 0.000000337 -0.000000002 -0.000000081 0.000000424 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1323,-1.2153,-.9361;-.968,.0183,-.0169;-1.1566,-.1543,1.5131;-2.7015,-.2035,1.4947;-1.2013,1.427,-.611;-2.7466,1.3698,-.6083;-2.7353,-.0295,-.0169;-2.6805,-1.2424,-.9284;-.6577,-2.108,-.5016;-.6747,-1.0513,-1.9238;-.6822,-1.0711,1.8929;-.7268,.6953,2.0654;-3.1333,-1.1568,1.8356;-3.1976,.6112,2.044;-.7557,1.5346,-1.6117;-.7697,2.2063,.0363;-3.2071,1.4212,-1.6064;-3.2351,2.1191,.033;-3.1472,-1.0762,-1.9111;-3.1224,-2.1492,-.4882;1.1496,.0448,.0238;1.7776,1.2285,-.1538;1.7269,-1.1456,.2819;3.1976,1.2304,.3642;1.4426,2.0068,-.8436;3.1924,-1.3133,-.0781;1.2477,-1.9358,.8687;3.9079,.0355,-.3177;3.2258,1.1037,1.46;3.7224,2.1686,.1291;3.336,-1.9737,-.951;3.6632,-1.8419,.7696;3.9499,.2456,-1.3987;4.9524,-.0362,.0267; Gaussian 16 GINC-MOLSCI-D140-83 FOO L-TS-allene_tight_redo ES64L-G16RevC.02 96 C1[X(C14H20)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1323,-1.2153,-.9361;-.968,.0183,-.0169;-1.1566,-.1543,1.5131;-2.7015,-.2035,1.4947;-1.2013,1.427,-.611;-2.7466,1.3698,-.6083;-2.7353,-.0295,-.0169;-2.6805,-1.2424,-.9284;-.6577,-2.108,-.5016;-.6747,-1.0513,-1.9238;-.6822,-1.0711,1.8929;-.7268,.6953,2.0654;-3.1333,-1.1568,1.8356;-3.1976,.6112,2.044;-.7557,1.5346,-1.6117;-.7697,2.2063,.0363;-3.2071,1.4212,-1.6064;-3.2351,2.1191,.033;-3.1472,-1.0762,-1.9111;-3.1224,-2.1492,-.4882;1.1496,.0448,.0238;1.7776,1.2285,-.1538;1.7269,-1.1456,.2819;3.1976,1.2304,.3642;1.4426,2.0068,-.8436;3.1924,-1.3133,-.0781;1.2477,-1.9358,.8687;3.9079,.0355,-.3177;3.2258,1.1037,1.46;3.7224,2.1686,.1291;3.336,-1.9737,-.951;3.6632,-1.8419,.7696;3.9499,.2456,-1.3987;4.9524,-.0362,.0267; L-TS-allene_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Structure from the checkpoint file: "L-TS-allene_tight_redo.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 26 26 26 28 28 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.5471 1.5485 1.1004 1.1009 1.5512 1.5466 1.768 2.1181 1.5458 1.0999 1.1007 1.522 1.1006 1.1007 1.5464 1.1008 1.1011 1.5192 1.1004 1.1006 1.5182 1.1005 1.1005 1.3517 1.3479 1.5116 1.0926 1.5184 1.0946 1.5483 1.1035 1.1004 1.5456 1.104 1.1043 1.102 1.1022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 26 26 33 1 1 1 1 1 1 2 2 2 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 26 33 34 33 34 34 96.731 111.4991 111.7202 114.5217 115.0009 107.2107 118.9676 118.8209 82.6614 97.3289 117.508 82.8432 95.9716 82.7513 98.4421 96.5102 112.3914 111.196 114.1173 114.8812 107.5567 91.7396 114.5811 114.8925 113.4513 113.6385 108.0418 96.685 112.1595 111.0818 114.1869 114.6339 107.855 91.5637 114.5089 114.7947 113.5276 113.8019 108.1218 88.9048 88.9997 89.1715 119.4786 120.2751 120.1603 91.4359 114.6418 114.6955 113.587 113.8021 108.1422 118.222 114.8854 126.8384 113.1093 124.3555 120.2331 117.7441 123.5497 118.0235 106.2063 111.3555 112.0742 109.6996 110.1902 107.329 112.7792 112.2751 106.4028 109.8282 109.8374 105.3819 113.1319 107.5995 110.3262 109.6397 109.4807 106.428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 7 7 2 2 21 21 1 1 -1 -2 179.9903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3916 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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 21 21 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 22 23 22 23 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 24 25 24 25 26 27 26 27 28 29 30 28 29 30 28 31 32 28 31 32 26 33 34 26 33 34 26 33 34 24 33 34 24 33 34 24 33 34 77.6945 -77.4195 0.1024 178.7108 -42.0186 162.8674 -119.6107 58.9977 -161.9673 42.9187 120.4406 -60.951 -0.1183 116.7453 -117.2394 117.2336 -125.9028 0.1125 -117.9065 -1.0429 124.9725 -77.1381 42.3214 162.9645 78.2995 -162.241 -41.5979 0.3494 119.8089 -119.548 -178.9387 -59.4792 61.1639 77.3396 -42.2085 -162.9932 -78.135 162.3169 41.5322 -0.1304 -119.6785 119.5368 -179.4305 61.0214 -59.7633 120.1993 -120.2893 -0.1037 -0.3526 119.1588 -120.6557 -119.3796 0.1318 120.3174 134.1958 -48.2967 -105.5112 71.9962 13.5016 -168.9909 -0.4029 116.4515 -117.5532 -118.5124 -1.6581 124.3373 116.6019 -126.5437 -0.5484 0.3513 -87.88 88.7522 -117.4768 154.292 -29.0759 118.5788 30.3475 -153.0203 0.1506 -116.6785 117.3657 118.1173 1.2882 -124.6677 -116.7324 126.4385 0.4827 -0.1308 88.0451 -88.591 117.5472 -154.2769 29.087 -118.2018 -30.0258 153.3381 0.1028 -117.6748 117.9966 -88.145 154.0774 29.7488 88.4641 -29.3135 -153.6421 159.7217 -37.5651 -17.4528 145.2603 161.8953 -27.7768 -20.849 149.4789 54.3812 -64.9961 174.7602 -109.1234 131.4992 11.2556 16.5036 -108.2173 136.987 -154.3698 80.9093 -33.8863 -56.1043 65.1573 -179.1271 64.3507 -174.3877 -58.6721 -177.696 -56.4344 59.2813 22.2861 -97.8169 145.7757 148.3332 28.2301 -88.1772 -96.2096 143.6874 27.28 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.10033 0.00033 0.00138 0.00231 0.00390 0.00434 0.00484 0.00634 0.01008 0.01261 0.01663 0.01701 0.01717 0.01774 0.01858 0.02553 0.02597 0.02849 0.02906 0.03348 0.03531 0.03553 0.03717 0.03905 0.04151 0.04170 0.04186 0.04387 0.04393 0.04444 0.04630 0.04918 0.04921 0.05064 0.05084 0.05185 0.05229 0.05301 0.05729 0.05887 0.06146 0.06324 0.06421 0.06436 0.06549 0.07145 0.07572 0.07717 0.08011 0.08732 0.08788 0.09535 0.10212 0.10389 0.10406 0.10901 0.11088 0.13867 0.17554 0.18959 0.20557 0.20642 0.20971 0.21774 0.21914 0.22293 0.22805 0.24545 0.26058 0.26572 0.28544 0.28948 0.29964 0.30917 0.32923 0.33501 0.33559 0.33687 0.33749 0.33852 0.33871 0.33941 0.33994 0.34012 0.34042 0.34070 0.34131 0.34146 0.34209 0.34244 0.34303 0.34329 0.35795 0.36358 0.49335 0.50178 R8 R7 A54 R24 D23 1 0.62878 -0.36444 0.15211 -0.10749 -0.10539 D5 D35 D27 D10 D1 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000140 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.92368 2.92629 2.07942 2.08039 2.93133 2.92256 3.34105 4.00256 2.92111 2.07860 2.08009 2.87612 2.07991 2.08012 2.92232 2.08015 2.08085 2.87090 2.07945 2.07980 2.86901 2.07960 2.07973 2.55442 2.54725 2.85657 2.06463 2.86941 2.06853 2.92585 2.08522 2.07945 2.92067 2.08620 2.08679 2.08248 2.08277 1.68827 1.94603 1.94988 1.99878 2.00714 1.87118 2.07638 2.07382 1.44271 1.69871 2.05090 1.44589 1.67502 1.44428 1.71814 1.68442 1.96160 1.94074 1.99172 2.00505 1.87722 1.60116 1.99982 2.00525 1.98010 1.98337 1.88569 1.68747 1.95755 1.93874 1.99294 2.00074 1.88242 1.59809 1.99856 2.00355 1.98143 1.98622 1.88708 1.55168 1.55334 1.55634 2.08529 2.09920 2.09719 1.59586 2.00088 2.00181 1.98247 1.98622 1.88744 2.06336 2.00513 2.21375 1.97413 2.17041 2.09846 2.05502 2.15635 2.05990 1.85365 1.94352 1.95606 1.91462 1.92318 1.87324 1.96837 1.95957 1.85708 1.91686 1.91702 1.83926 1.97452 1.87797 1.92556 1.91357 1.91080 1.85752 3.14142 3.16588 1.35602 -1.35122 0.00179 3.11909 -0.73336 2.84257 -2.08760 1.02970 -2.82686 0.74907 2.10208 -1.06380 -0.00206 2.03759 -2.04621 2.04611 -2.19742 0.00196 -2.05786 -0.01820 2.18118 -1.34631 0.73865 2.84427 1.36658 -2.83164 -0.72602 0.00610 2.09106 -2.08651 -3.12307 -1.03811 1.06751 1.34983 -0.73668 -2.84477 -1.36371 2.83296 0.72487 -0.00228 -2.08878 2.08631 -3.13165 1.06502 -1.04307 2.09787 -2.09944 -0.00181 -0.00615 2.07971 -2.10584 -2.08357 0.00230 2.09993 2.34216 -0.84294 -1.84152 1.25657 0.23565 -2.94945 -0.00703 2.03246 -2.05169 -2.06843 -0.02894 2.17009 2.03509 -2.20860 -0.00957 0.00613 -1.53380 1.54902 -2.05036 2.69290 -0.50747 2.06959 0.52966 -2.67071 0.00263 -2.03642 2.04842 2.06153 0.02248 -2.17586 -2.03737 2.20677 0.00842 -0.00228 1.53668 -1.54620 2.05159 -2.69264 0.50766 -2.06301 -0.52405 2.67625 0.00179 -2.05381 2.05943 -1.53842 2.68916 0.51921 1.54399 -0.51162 -2.68156 2.78767 -0.65564 -0.30461 2.53527 2.82561 -0.48480 -0.36388 2.60890 0.94913 -1.13440 3.05014 -1.90456 2.29509 0.19645 0.28804 -1.88875 2.39087 -2.69426 1.41213 -0.59143 -0.97921 1.13721 -3.12636 1.12313 -3.04364 -1.02402 -3.10138 -0.98497 1.03465 0.38897 -1.70723 2.54427 2.58890 0.49271 -1.53898 -1.67917 2.50782 0.47613 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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1.94603 1.94988 1.99878 2.00714 1.87118 2.07638 2.07382 1.44271 1.69871 2.05090 1.44589 1.67502 1.44428 1.71814 1.68442 1.96160 1.94074 1.99172 2.00505 1.87722 1.60116 1.99982 2.00525 1.98010 1.98337 1.88569 1.68747 1.95755 1.93874 1.99294 2.00074 1.88242 1.59809 1.99856 2.00355 1.98143 1.98622 1.88708 1.55168 1.55334 1.55634 2.08529 2.09920 2.09719 1.59586 2.00088 2.00181 1.98247 1.98622 1.88744 2.06336 2.00513 2.21375 1.97413 2.17041 2.09846 2.05502 2.15635 2.05990 1.85365 1.94352 1.95606 1.91462 1.92318 1.87324 1.96837 1.95957 1.85708 1.91686 1.91702 1.83926 1.97452 1.87797 1.92556 1.91357 1.91080 1.85752 3.14142 3.16588 1.35602 -1.35123 0.00179 3.11909 -0.73336 2.84257 -2.08760 1.02970 -2.82686 0.74907 2.10208 -1.06380 -0.00206 2.03759 -2.04621 2.04611 -2.19742 0.00196 -2.05786 -0.01820 2.18118 -1.34631 0.73865 2.84427 1.36658 -2.83164 -0.72602 0.00610 2.09106 -2.08651 -3.12307 -1.03811 1.06751 1.34983 -0.73668 -2.84477 -1.36371 2.83296 0.72487 -0.00228 -2.08878 2.08631 -3.13165 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-8.524267e-14 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 26 26 26 28 28 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.5471 1.5485 1.1004 1.1009 1.5512 1.5466 1.768 2.1181 1.5458 1.0999 1.1007 1.522 1.1006 1.1007 1.5464 1.1008 1.1011 1.5192 1.1004 1.1006 1.5182 1.1005 1.1005 1.3517 1.3479 1.5116 1.0926 1.5184 1.0946 1.5483 1.1035 1.1004 1.5456 1.104 1.1043 1.102 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 26 26 33 1 1 1 1 1 1 2 2 2 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 26 33 34 33 34 34 96.731 111.4991 111.7202 114.5217 115.0009 107.2107 118.9676 118.8209 82.6614 97.3289 117.508 82.8432 95.9716 82.7513 98.4421 96.5102 112.3914 111.196 114.1173 114.8812 107.5567 91.7396 114.5811 114.8925 113.4513 113.6385 108.0418 96.685 112.1595 111.0818 114.1869 114.6339 107.855 91.5637 114.5089 114.7947 113.5276 113.8019 108.1218 88.9048 88.9997 89.1715 119.4786 120.2751 120.1603 91.4359 114.6418 114.6955 113.587 113.8021 108.1422 118.222 114.8854 126.8384 113.1093 124.3555 120.2331 117.7441 123.5497 118.0235 106.2063 111.3555 112.0742 109.6996 110.1902 107.329 112.7792 112.2751 106.4028 109.8282 109.8374 105.3819 113.1319 107.5995 110.3262 109.6397 109.4807 106.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 7 2 21 1 -1 179.9903 -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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 21 21 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 22 23 22 23 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 24 25 24 25 26 27 26 27 28 29 30 28 29 30 28 31 32 28 31 32 26 33 34 26 33 34 26 33 34 24 33 34 24 33 34 24 33 77.6945 -77.4195 0.1024 178.7108 -42.0186 162.8674 -119.6107 58.9977 -161.9673 42.9187 120.4406 -60.951 -0.1183 116.7453 -117.2394 117.2336 -125.9028 0.1125 -117.9065 -1.0429 124.9725 -77.1381 42.3214 162.9645 78.2995 -162.241 -41.5979 0.3494 119.8089 -119.548 -178.9387 -59.4792 61.1639 77.3396 -42.2085 -162.9932 -78.135 162.3169 41.5322 -0.1304 -119.6785 119.5368 -179.4305 61.0214 -59.7633 120.1993 -120.2893 -0.1037 -0.3526 119.1588 -120.6557 -119.3796 0.1318 120.3174 134.1958 -48.2967 -105.5112 71.9962 13.5016 -168.9909 -0.4029 116.4515 -117.5532 -118.5124 -1.6581 124.3373 116.6019 -126.5437 -0.5484 0.3513 -87.88 88.7522 -117.4768 154.292 -29.0759 118.5788 30.3475 -153.0203 0.1506 -116.6785 117.3657 118.1173 1.2882 -124.6677 -116.7324 126.4385 0.4827 -0.1308 88.0451 -88.591 117.5472 -154.2769 29.087 -118.2018 -30.0258 153.3381 0.1028 -117.6748 117.9966 -88.145 154.0774 29.7488 88.4641 -29.3135 -153.6421 159.7217 -37.5651 -17.4528 145.2603 161.8953 -27.7768 -20.849 149.4789 54.3812 -64.9961 174.7602 -109.1234 131.4992 11.2556 16.5036 -108.2173 136.987 -154.3698 80.9093 -33.8863 -56.1043 65.1573 -179.1271 64.3507 -174.3877 -58.6721 -177.696 -56.4344 59.2813 22.2861 -97.8169 145.7757 148.3332 28.2301 -88.1772 -96.2096 143.6874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 296 A 296 490 310 52 52 914.9446285554 34 34 34 1.00e+00 60 F 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0293845456 0.000000 1.547146 0.000000 2.669177 1.551196 0.000000 3.065098 2.310713 1.545787 0.000000 2.663163 1.546551 2.648415 3.056667 0.000000 3.065390 2.310861 3.057998 2.626801 1.546426 0.000000 2.195615 1.768008 2.201977 1.521976 2.197195 1.519213 0.000000 1.548524 2.313698 3.076872 2.636522 3.068366 2.632609 1.518212 0.000000 1.100381 2.202804 2.850367 3.433542 3.578245 4.058356 2.978488 2.241246 0.000000 1.100897 2.205967 3.584537 4.063622 2.853572 3.447528 2.987736 2.247416 1.771916 0.000000 2.868194 2.217206 1.099947 2.233569 3.574861 4.059090 2.991267 3.461601 2.609495 3.816804 0.000000 3.581009 2.202843 1.100734 2.243400 2.814870 3.418079 2.982507 4.066278 3.801675 4.355127 1.775370 0.000000 3.419046 3.082460 2.239717 1.100640 4.049040 3.536406 2.204797 2.802210 3.534950 4.493278 2.453251 3.045327 0.000000 4.059862 3.093556 2.243548 1.100750 3.420445 2.795239 2.207158 3.540981 4.508331 4.987232 3.029886 2.472249 1.781434 0.000000 2.856670 2.210826 3.574582 4.056773 1.100768 2.235622 2.984788 3.447308 3.809303 2.605924 4.367839 3.771837 4.978081 4.492194 0.000000 3.575535 2.197598 2.811212 3.415543 1.101136 2.241311 2.977460 4.059012 4.349150 3.803022 3.767769 2.530248 4.487146 3.531203 1.779739 0.000000 3.421297 3.083535 4.051873 3.537260 2.239229 1.100398 2.203082 2.798499 4.491644 3.553426 4.983157 4.490067 4.301067 3.739184 2.454016 3.042321 0.000000 4.059490 3.091269 3.417499 2.795710 2.242814 1.100580 2.206548 3.540007 4.979679 4.520663 4.489355 3.528381 3.740517 2.513793 3.032233 2.466964 1.782003 0.000000 2.242772 3.087876 4.066590 3.543957 3.426813 2.800128 2.202975 1.100479 3.041191 2.472706 4.532862 4.980848 3.747630 4.300300 3.553218 4.496625 2.516591 3.741263 0.000000 2.243472 3.092179 3.442196 2.809720 4.061376 3.541022 2.205635 1.100548 2.465028 3.042638 3.575808 4.511142 2.526889 3.746656 4.520382 4.977967 3.742304 4.301440 1.782272 0.000000 2.777751 2.118064 2.752457 4.129886 2.799970 4.163598 3.885793 4.151288 2.859523 2.884827 2.845069 2.848215 4.803078 4.826972 2.919652 2.890640 4.850984 4.850596 4.843808 4.829597 0.000000 3.879617 3.003535 3.646940 4.983018 3.020220 4.549150 4.686939 5.155596 4.145380 3.787315 3.940586 3.388431 5.810712 5.473880 2.938768 2.735079 5.195518 5.094597 5.714278 5.960708 1.351739 0.000000 3.108532 2.950591 3.288272 4.687082 3.998698 5.208844 4.609333 4.571595 2.688201 3.262127 2.899059 3.548292 5.102483 5.517374 4.114913 4.186687 5.873478 5.944879 5.345156 5.011527 1.347948 2.414342 0.000000 5.140073 4.355062 4.711344 6.175276 4.509994 6.024918 6.077215 6.506815 5.172859 5.043391 4.763113 4.310688 6.924203 6.641065 4.430078 4.098745 6.703725 6.502306 7.124212 7.217386 2.390856 1.511633 2.795588 0.000000 4.125598 3.232379 4.120703 5.246597 2.716663 4.243902 4.720684 5.250215 4.632501 3.873172 4.634342 3.858622 6.174588 5.640646 2.375985 2.389209 4.748053 4.760464 5.631212 6.183631 2.165116 1.092556 3.359366 2.267571 0.000000 4.410094 4.368732 4.773794 6.200300 5.205593 6.538587 6.065490 5.934650 3.954085 4.293020 4.353888 4.897928 6.610723 7.002800 5.103979 5.300883 7.125099 7.287488 6.603596 6.383093 2.455243 2.910114 1.518429 2.581879 3.830323 0.000000 3.072522 3.084112 3.060963 4.357616 4.415321 5.391021 4.503610 4.375094 2.353302 3.503680 2.349748 3.500488 4.553579 5.256341 4.712690 4.681802 6.102460 6.102135 5.270796 4.580876 2.155466 3.367347 1.094617 3.752485 4.302749 2.250696 0.000000 5.229781 4.885179 5.388619 6.857587 5.303415 6.793238 6.650365 6.738992 5.047162 4.976033 5.213532 5.253151 7.459045 7.509801 5.066660 5.168930 7.362332 7.448995 7.317772 7.363912 2.779443 2.447176 2.551792 1.548293 3.200078 1.545553 3.517113 0.000000 5.487428 4.576779 4.559705 6.069836 4.898188 6.326017 6.245018 6.789235 5.407863 5.595343 4.493322 4.019533 6.759372 6.468626 5.047105 4.382510 7.133386 6.694079 7.532029 7.394333 2.737678 2.171974 2.948598 1.103453 3.049918 2.865122 3.674366 2.183261 0.000000 6.012754 5.161815 5.578155 6.982702 5.033885 6.559725 6.823111 7.331493 6.154077 5.823758 5.745203 5.071049 7.808386 7.346962 4.846178 4.493199 7.182466 6.958344 7.866534 8.116339 3.337829 2.178563 3.871619 1.100395 2.483917 3.528114 4.849397 2.187265 1.775335 0.000000 4.532203 4.833692 5.437401 6.750298 5.680426 6.949462 6.443080 6.060871 4.021204 4.228786 5.004875 5.720922 7.091174 7.638031 5.430146 5.941699 7.400425 7.803773 6.615088 6.477338 3.131288 3.649443 2.189793 3.466255 4.409166 1.103970 2.770143 2.182888 3.910962 4.298181 0.000000 5.128210 5.052376 5.160549 6.612080 6.021187 7.300665 6.696596 6.594384 4.511922 5.166880 4.553981 5.233439 6.913645 7.396773 6.049616 6.047802 7.968280 7.988673 7.358960 6.908038 3.230195 3.719648 2.114727 3.133643 4.727131 1.104283 2.419364 2.183240 3.056880 4.061701 1.756396 0.000000 5.308176 5.113327 5.891896 7.267351 5.343289 6.836090 6.832052 6.811607 5.251145 4.831586 5.833079 5.837288 7.911960 7.941776 4.883577 5.308307 7.255835 7.562020 7.237306 7.522032 3.147307 2.689765 3.114756 2.154856 3.113924 2.179000 4.147395 1.101999 3.071276 2.466537 2.345715 3.023396 0.000000 6.272235 5.920802 6.288379 7.795248 6.357338 7.852126 7.687879 7.786499 6.003797 6.041450 6.025219 6.078301 8.361055 8.420888 6.142836 6.145874 8.447981 8.466496 8.392906 8.362566 3.803746 3.422291 3.420569 2.190315 4.153356 2.177068 4.247614 1.102152 2.516983 2.526794 2.706016 2.339731 1.765256 0.000000 C14H20 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;26;28;9;10;11;12;13;14;15;16;17;18;19;20;25;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.134,-1.1992,-.9548;-.968,.0191,-.0156;-1.1554,-.1785,1.5115;-2.7004,-.2264,1.4937;-1.2009,1.4375,-.5862;-2.7463,1.3813,-.5831;-2.7354,-.0275,-.0148;-2.6823,-1.2253,-.9462;-.6597,-2.0992,-.5355;-.6772,-1.0192,-1.9401;-.6813,-1.1018,1.8758;-.7246,.6616,2.0773;-3.1325,-1.1848,1.8193;-3.1954,.5796,2.0568;-.7562,1.5613,-1.5855;-.7682,2.2058,.0734;-3.2076,1.4494,-1.5798;-3.2337,2.1203,.0709;-3.1498,-1.0427,-1.9255;-3.1244,-2.1389,-.5205;1.1495,.0435,.0236;1.7782,1.2296,-.1351;1.7262,-1.1514,.2616;3.1987,1.2219,.3816;1.4431,2.0193,-.8117;3.1914,-1.3142,-.1024;1.2471,-1.9507,.8357;3.9076,.038,-.3205;3.2278,1.0773,1.4751;3.7239,2.1635,.1615;3.3337,-1.9602,-.9863;3.6626,-1.8569,.736;3.9487,.2658,-1.3979;4.9523,-.0401,.0217; 1.5289271 0.4165848 0.3900153 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -544.746062822745 -544.746062823 1 0.3430 5.380526649139e+02 -3.088233161485e+03 1.090519189739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719260326 LenY= 68719163785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.3430 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3950423052. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.78D+02 8.99D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.46D+01 8.14D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.08D+00 2.53D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.50D-02 2.60D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.02D-04 1.82D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.50D-06 1.59D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.87D-08 1.29D-05. 47 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.17D-10 1.07D-06. 8 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.86D-12 1.21D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.49D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.96D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.29 Bohr**3. 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