Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 81 82 402 (5D, 7F) def2SVP 120 120 C1[X(C15H22BIN3)] C1[X(C15H22BIN3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 359.8960699999998 0 2 AuxInfo=1/0/N:36,32,34,18,30,31,17,19,29,16,15,40,25,24,26;3,7,11,2,1/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s15;s40;s40;/rC:-1.4997,-.4098,-.5866;-3.4768,-1.1846,.6104;-4.5734,-1.2705,-.4289;-4.322,-1.981,-1.2297;-5.5069,-1.621,.0518;-4.7798,-.2924,-.8877;-3.737,-.1349,1.6693;-4.6255,-.4246,2.2626;-2.8896,-.0365,2.3639;-3.9396,.8512,1.2257;-3.0901,-2.53,1.1856;-2.8282,-3.2508,.3974;-2.2382,-2.4499,1.8766;-3.9458,-2.9456,1.7517;1.2613,1.0437,-.9212;1.5176,2.4766,.7548;1.1155,3.797,1.3232;-.1492,4.1121,.4833;.0002,3.3226,-.8395;.9215,3.7481,2.4018;1.916,4.5361,1.1595;-.2845,5.1871,.3099;.4241,3.925,-1.6582;.9299,2.2814,-.453;2.2542,1.4712,1.1009;2.1195,.5971,.0517;-1.0381,3.7451,1.0169;-.9425,2.8767,-1.1857;2.7493,-.6712,.1294;3.3515,-1.2305,-.9977;2.7684,-1.3414,1.3539;3.958,-2.4799,-.8984;3.3434,-.6885,-1.9432;3.3888,-2.5836,1.4436;2.298,-.8784,2.2216;3.9792,-3.1593,.3187;4.4256,-2.9203,-1.7813;3.403,-3.1098,2.4003;4.4589,-4.1375,.3916;.6195,.3557,-2.1366;.0252,1.0904,-2.8922;1.0039,-.7252,-2.4992; /usr/local/CompChem/Gaussian/g16/g16 Output=39_tBuI_TS.log chk=39_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 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 11.0093053 1.0078250 1.0078250 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 34 34 36 40 40 2 40 3 7 11 4 5 6 8 9 10 12 13 14 24 26 40 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 33 34 35 36 37 36 38 39 41 42 2.4376 2.7349 1.5133 1.5136 1.5134 1.0997 1.107 1.0999 1.107 1.1001 1.1001 1.0997 1.0999 1.107 1.3642 1.372 1.5371 1.4927 1.3573 1.2935 1.5505 1.097 1.1017 1.5476 1.0973 1.0998 1.1013 1.4484 1.0988 1.3722 1.4181 1.3949 1.3961 1.3924 1.0899 1.3915 1.0901 1.3941 1.0918 1.3948 1.0919 1.0918 1.2099 1.2031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 15 15 16 16 15 15 25 26 26 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 15 15 41 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 40 40 40 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 26 40 40 24 25 25 18 20 21 20 21 21 19 22 27 22 27 27 23 24 28 24 28 28 16 19 19 26 25 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 15 41 42 41 42 42 105.5781 105.2207 105.1832 113.2816 113.3135 113.2384 111.7832 109.3192 111.8399 107.7217 108.2863 107.7246 109.354 111.7945 111.787 107.656 107.6351 108.4436 111.7857 111.8385 109.3072 108.2741 107.729 107.7416 101.7638 125.1767 132.5461 110.4492 137.6564 111.8893 101.1426 112.4921 109.9454 113.4203 112.0764 107.721 106.295 112.6617 109.1856 112.1252 108.8117 107.6892 113.1702 101.5723 113.1741 110.1539 108.5392 110.0612 109.3133 135.7733 114.3293 103.5723 113.3445 127.4234 118.9586 120.4014 118.9121 120.6828 119.3572 119.8903 120.7525 119.4221 119.2327 121.345 120.4127 119.3979 120.1872 120.3472 119.5003 120.1504 119.7692 120.1067 120.1238 90.0394 98.24 99.6072 115.2819 120.4673 120.9494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 2 2 1 1 40 40 20 20 -1 -2 184.9724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8531 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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 26 26 40 40 24 24 40 40 24 24 24 26 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 17 17 17 22 22 22 27 27 27 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 40 40 40 40 40 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 24 24 24 24 26 26 26 26 40 40 40 40 40 40 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 15 41 42 15 41 42 15 41 42 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 19 16 19 25 29 25 29 1 41 42 1 41 42 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 23 24 28 23 24 28 23 24 28 15 16 15 16 15 16 15 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 152.2331 36.3657 -86.4673 32.2973 -83.5702 153.5969 -88.7541 155.3784 32.5455 60.7349 179.9087 -60.8784 175.3595 -65.4667 53.7462 -53.8608 65.313 -175.4741 -179.6607 -60.5389 61.2483 65.501 -175.3772 -53.59 -65.3162 53.8056 175.5927 -61.0372 60.561 179.7863 53.7945 175.3928 -65.382 -175.4042 -53.8059 65.4193 -3.2219 -173.5961 169.4281 -0.9461 3.3647 177.234 -168.4755 5.3938 -80.8999 18.239 177.9119 89.3124 -171.5488 -11.8759 18.1677 139.5011 -100.4513 -160.8973 -39.5639 80.4836 -177.1251 -4.479 2.1962 174.8423 179.0124 -0.0435 -24.5114 -147.6918 92.7097 -145.1906 91.629 -27.9694 92.558 -30.6224 -150.2208 -95.8216 22.2248 140.1635 27.6947 145.7411 -96.3202 146.7083 -95.2453 22.6934 158.526 -11.501 -81.2769 108.6961 38.3661 -131.6609 -2.17 -176.6074 45.5174 -135.1703 -140.917 38.3954 -179.694 0.3215 1.0059 -178.9786 -179.7075 0.1591 -0.3972 179.4694 -0.8101 179.7233 179.1742 -0.2923 -0.4141 -179.8891 179.7223 0.2472 0.012 -179.8136 179.4743 -0.3513 0.6064 -179.568 -179.922 -0.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 423 A 402 A 696 423 1781.0228726066 42 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 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03945 -0.00003 0.00151 0.00270 0.00363 0.00366 0.00382 0.00477 0.00773 0.00898 0.00975 0.01231 0.01806 0.01827 0.01885 0.01947 0.02043 0.02184 0.02301 0.02371 0.02465 0.02565 0.02598 0.02767 0.02857 0.03008 0.03039 0.03502 0.03630 0.04019 0.04047 0.04189 0.04301 0.04307 0.04398 0.04431 0.04459 0.04470 0.04560 0.04589 0.04596 0.04632 0.05043 0.05216 0.05676 0.06239 0.06570 0.07193 0.07802 0.09065 0.09941 0.10056 0.10332 0.10659 0.10952 0.11293 0.11576 0.12004 0.12029 0.12218 0.12436 0.12454 0.14047 0.14264 0.14289 0.14737 0.14908 0.16201 0.16255 0.17856 0.18620 0.19149 0.19653 0.21034 0.22643 0.22875 0.23691 0.24342 0.24521 0.24961 0.25957 0.28074 0.29572 0.30268 0.30324 0.30873 0.31309 0.32506 0.32904 0.32912 0.33347 0.33681 0.33937 0.34366 0.34443 0.34460 0.34554 0.34608 0.34655 0.34679 0.34736 0.34811 0.35095 0.35279 0.36244 0.36465 0.36468 0.36667 0.37044 0.37180 0.39163 0.42373 0.43598 0.44617 0.46718 0.49661 0.49798 0.51099 0.53649 0.63953 R1 R2 D49 D46 D47 1 0.68172 -0.61803 0.13547 0.13001 -0.10563 R17 D50 A75 A76 A74 6.623902815e-13 -2.98274319e-05 Linear search R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 4.68854 5.09045 2.85545 2.85608 2.85565 2.07848 2.09303 2.07883 2.09306 2.07927 2.07938 2.07851 2.07889 2.09307 2.57054 2.58306 2.92228 2.82055 2.56677 2.44499 2.93043 2.07307 2.08192 2.92443 2.07343 2.07834 2.08068 2.73871 2.07637 2.59143 2.68352 2.63482 2.63670 2.63124 2.05993 2.62978 2.06018 2.63449 2.06307 2.63575 2.06326 2.06328 2.28707 2.27436 1.83353 1.82619 1.82618 1.98507 1.98568 1.98427 1.95097 1.91119 1.95200 1.87882 1.88918 1.87885 1.91192 1.95112 1.95098 1.87766 1.87727 1.89199 1.95100 1.95195 1.91100 1.88901 1.87894 1.87912 1.77932 2.18632 2.30867 1.92762 2.40504 1.95039 1.76505 1.96304 1.91922 1.97944 1.95628 1.88025 1.85575 1.96609 1.90555 1.95677 1.89882 1.87978 1.97571 1.77230 1.97621 1.92149 1.89613 1.91888 1.90718 2.37002 1.99499 1.80652 1.97929 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0.00224 -0.00096 0.00221 -0.00444 0.00142 -0.00069 0.00292 -0.00048 0.00018 -0.00053 0.00079 -0.00182 0.00054 0.00128 -0.00060 -0.00132 0.00192 -0.00068 -0.00043 0.00111 -0.00039 0.00056 -0.00017 -0.00032 0.00025 0.00006 0.00070 -0.00026 -0.00044 -0.00970 -0.01981 0.02260 -0.00035 0.00224 0.00043 0.01040 0.00302 0.78066 0.78448 0.78514 0.79377 0.79759 0.79826 0.78724 0.79106 0.79173 -0.00609 -0.00561 -0.00564 -0.00238 -0.00191 -0.00194 -0.00297 -0.00250 -0.00252 -0.00713 -0.01053 -0.00916 -0.00771 -0.01111 -0.00974 -0.00596 -0.00936 -0.00799 0.00658 0.00688 0.00608 0.00348 0.00377 0.00297 0.00228 0.00258 0.00178 0.00787 -0.02413 0.01160 -0.02040 -0.00838 -0.00354 -0.01140 -0.00656 0.02765 0.00116 0.00680 0.03181 0.00532 0.01096 -0.00852 -0.01079 -0.01155 -0.02605 -0.02832 -0.02907 -0.01792 0.00621 -0.00524 0.01889 0.01762 -0.00006 0.00772 0.00592 0.00713 0.00789 0.00609 0.00730 0.00877 0.00698 0.00819 -0.00376 -0.00482 -0.00947 -0.00129 -0.00236 -0.00701 -0.00225 -0.00331 -0.00796 0.03218 -0.00088 0.03261 -0.00045 0.03196 -0.00110 0.00548 0.00116 -0.00942 -0.00961 -0.00438 -0.00457 0.00067 -0.00045 0.00087 -0.00025 -0.00021 -0.00221 -0.00042 -0.00242 -0.00062 -0.00081 0.00051 0.00032 -0.00025 -0.00005 0.00179 0.00200 -0.00003 0.00006 0.00016 0.00025 0.00048 0.00039 0.00027 0.00018 4.68759 5.09548 2.85532 2.85635 2.85612 2.07840 2.09290 2.07864 2.09307 2.07978 2.07911 2.07856 2.07916 2.09315 2.56965 2.58228 2.92165 2.82045 2.56475 2.44580 2.93209 2.07320 2.08187 2.92502 2.07336 2.07822 2.08061 2.73686 2.07712 2.59226 2.68314 2.63452 2.63634 2.63101 2.06023 2.62994 2.06029 2.63492 2.06294 2.63551 2.06324 2.06327 2.28719 2.27470 1.83221 1.83010 1.82485 1.98470 1.98415 1.98516 1.95140 1.91113 1.95098 1.87901 1.88916 1.87937 1.91247 1.94865 1.95220 1.87589 1.87799 1.89373 1.95139 1.95183 1.91115 1.88909 1.87907 1.87847 1.77908 2.18179 2.31388 1.92731 2.40583 1.95005 1.76607 1.96342 1.91877 1.97685 1.95863 1.87970 1.85651 1.96749 1.90399 1.95709 1.89864 1.87895 1.97679 1.77158 1.97845 1.92053 1.89833 1.91443 1.90860 2.36933 1.99791 1.80604 1.97947 2.21991 2.07904 2.09758 2.07543 2.11014 2.08159 2.09121 2.11039 2.08240 2.08165 2.11913 2.10026 2.08524 2.09766 2.09941 2.08649 2.09724 2.09243 2.09531 2.09545 1.57400 1.72204 1.78784 2.00272 2.09154 2.10684 3.22407 3.17052 -2.86831 1.40094 -0.75453 1.33365 -0.68029 -2.83575 -0.78049 -2.79443 1.33329 1.05391 3.13486 -1.06720 3.04434 -1.15790 0.92323 -0.92998 1.15096 -3.05109 3.14076 -1.06622 1.05971 1.14908 -3.05791 -0.93198 -1.15930 0.91690 3.04283 -1.05916 1.06246 -3.14018 0.92913 3.05075 -1.15189 -3.04541 -0.92379 1.15675 -0.04930 -3.04838 2.96788 -0.03119 0.05089 3.08576 -2.95224 0.08263 -1.37563 0.36333 3.08399 1.60034 -2.94388 -0.22323 0.30994 2.42491 -1.76360 -2.82893 -0.71396 1.38072 -3.10549 -0.07300 0.03414 3.06662 3.13724 -0.00160 -0.42163 -2.57334 1.62357 -2.52713 1.60434 -0.48194 1.62298 -0.52873 -2.61500 -1.67398 0.38395 2.43545 0.48422 2.54216 -1.68953 2.56045 -1.66480 0.38670 2.79235 -0.20147 -1.39271 1.89666 0.69502 -2.29880 -0.03217 -3.07648 0.83422 -2.31685 -2.41950 0.71262 -3.13414 0.00512 0.01712 -3.12681 -3.13794 0.00064 -0.00590 3.13268 -0.01457 3.13543 3.12939 -0.00379 -0.00797 -3.13967 3.13670 0.00500 0.00095 -3.13830 3.13407 -0.00518 0.01045 -3.13349 -3.14110 -0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 2.720190 0.577934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.583833e-05 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 34 34 36 40 40 2 40 3 7 11 4 5 6 8 9 10 12 13 14 24 26 40 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 33 34 35 36 37 36 38 39 41 42 2.4811 2.6937 1.511 1.5114 1.5111 1.0999 1.1076 1.1001 1.1076 1.1003 1.1004 1.0999 1.1001 1.1076 1.3603 1.3669 1.5464 1.4926 1.3583 1.2938 1.5507 1.097 1.1017 1.5475 1.0972 1.0998 1.101 1.4493 1.0988 1.3713 1.4201 1.3943 1.3953 1.3924 1.0901 1.3916 1.0902 1.3941 1.0917 1.3948 1.0918 1.0918 1.2103 1.2035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 15 15 16 16 15 15 25 26 26 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 15 15 41 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 40 40 40 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 26 40 40 24 25 25 18 20 21 20 21 21 19 22 27 22 27 27 23 24 28 24 28 28 16 19 19 26 25 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 15 41 42 41 42 42 105.0536 104.6327 104.6322 113.7361 113.7713 113.6906 111.7822 109.5033 111.8414 107.6484 108.242 107.6499 109.545 111.7908 111.7827 107.582 107.5596 108.4029 111.784 111.8387 109.4923 108.2322 107.6555 107.6655 101.9473 125.2667 132.2769 110.4442 137.7988 111.7491 101.1299 112.4739 109.963 113.4134 112.0869 107.7303 106.3265 112.6487 109.1799 112.1148 108.7943 107.7033 113.1996 101.5454 113.2283 110.0931 108.6401 109.9435 109.2733 135.7919 114.3047 103.5059 113.4049 127.2217 119.0751 120.2869 118.8822 120.8288 119.3007 119.8931 120.8062 119.352 119.2944 121.3536 120.358 119.4433 120.1969 120.3056 119.5325 120.1596 119.8472 120.0673 120.0854 90.7398 99.8004 101.1408 114.7674 119.7083 120.6886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 2 1 40 20 -1 184.1301 -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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 26 26 40 40 24 24 40 40 24 24 24 26 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 17 17 17 22 22 22 27 27 27 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 40 40 40 40 40 40 40 40 40 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 24 24 24 24 26 26 26 26 40 40 40 40 40 40 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 15 41 42 15 41 42 15 41 42 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 19 16 19 25 29 25 29 1 41 42 1 41 42 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 23 24 28 23 24 28 23 24 28 15 16 15 16 15 16 15 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -209.0702 35.3208 -88.2163 30.9326 -84.6764 -208.2135 -89.8246 -205.4336 31.0293 60.7335 179.9358 -60.8228 174.5643 -66.2334 53.008 -53.1139 66.0883 -174.6702 180.3609 -60.4868 61.2417 66.279 -174.5687 -52.8401 -66.0817 53.0706 174.7991 -61.0623 60.4807 -180.2673 53.0363 174.5792 -66.1688 -174.62 -53.077 66.1749 -3.2758 -173.2764 169.3825 -0.6182 3.3956 177.0036 -168.498 5.1099 -80.402 20.7512 176.3099 89.8703 -168.9765 -13.4178 18.2464 139.5551 -100.3854 -160.5932 -39.2845 80.775 -176.9045 -4.5386 2.2563 174.6222 178.7409 -0.0885 -24.6 -147.7809 92.615 -145.2462 91.5728 -28.0312 92.4873 -30.6936 -150.2977 -95.697 22.275 140.0837 27.8181 145.7901 -96.4012 146.8315 -95.1965 22.6122 158.1463 -11.4929 -81.6646 108.6962 37.991 -131.6482 -2.1575 -176.3357 48.3371 -132.1949 -138.3763 41.0917 -179.6111 0.3191 0.9314 -179.1385 -179.7787 0.1633 -0.3137 179.6283 -0.799 179.6935 179.2715 -0.236 -0.4421 -179.8872 179.6171 0.1721 0.0564 -179.8147 179.5602 -0.3109 0.571 -179.558 -179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0329023388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999998 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AuxInfo=1/0/N:36,32,34,18,30,31,17,19,29,16,15,40,25,24,26;3,7,11,2,1/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s15;s40;s40;/rC:-1.4877,-.4147,-.6097;-3.4967,-1.1848,.6259;-4.5942,-1.2491,-.4106;-4.3536,-1.958,-1.2165;-5.534,-1.5895,.0665;-4.7875,-.2654,-.8636;-3.7211,-.1301,1.685;-4.6053,-.3999,2.295;-2.8608,-.0454,2.3657;-3.9124,.8589,1.2422;-3.1072,-2.5335,1.1851;-2.8597,-3.2499,.388;-2.244,-2.4616,1.8634;-3.9543,-2.9529,1.7625;1.2598,1.041,-.9051;1.5169,2.4831,.759;1.1066,3.8029,1.3224;-.1657,4.1021,.488;-.0166,3.3087,-.8323;.9191,3.7578,2.4024;1.8996,4.5482,1.1505;-.3122,5.175,.3109;.3988,3.9106,-1.6555;.9248,2.2768,-.4459;2.2601,1.4822,1.1056;2.1221,.6042,.0613;-1.0481,3.7288,1.028;-.9561,2.851,-1.1713;2.7522,-.666,.1399;3.3942,-1.2027,-.9754;2.726,-1.3575,1.3515;3.9983,-2.4534,-.8777;3.4175,-.643,-1.9105;3.3444,-2.601,1.4408;2.222,-.9118,2.2093;3.976,-3.1544,.3272;4.4973,-2.878,-1.7509;3.324,-3.1455,2.3869;4.4539,-4.1335,.3993;.6137,.3344,-2.1194;.055,1.0735,-2.898;1.0334,-.7343,-2.4804; 0.3002974 0.1951768 0.1419729 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 421 421 421 421 421 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 421 421 421 421 421 MxSgAt= 42 MxSgA2= 42. 1 0.7950 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12671 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.22D-14 1.00D-09 XBig12= 1.63D-01 1.05D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.22D-14 1.00D-09 XBig12= 2.01D-02 4.16D-02. 123 vectors produced by pass 2 Test12= 5.22D-14 1.00D-09 XBig12= 1.00D-03 6.27D-03. 123 vectors produced by pass 3 Test12= 5.22D-14 1.00D-09 XBig12= 2.03D-05 7.23D-04. 123 vectors produced by pass 4 Test12= 5.22D-14 1.00D-09 XBig12= 2.42D-07 7.40D-05. 123 vectors produced by pass 5 Test12= 5.22D-14 1.00D-09 XBig12= 2.36D-09 5.52D-06. 123 vectors produced by pass 6 Test12= 5.22D-14 1.00D-09 XBig12= 2.27D-11 4.19D-07. 68 vectors produced by pass 7 Test12= 5.22D-14 1.00D-09 XBig12= 1.98D-13 3.37D-08. 9 vectors produced by pass 8 Test12= 5.22D-14 1.00D-09 XBig12= 1.75D-15 2.63D-09. 1 vectors produced by pass 9 Test12= 5.22D-14 1.00D-09 XBig12= 5.36D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 939 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 299.747 7.349 267.019 -29.789 -14.181 262.813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C H C H C H H H B H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 0.00031 0.17844 -0.01349 0.00127 0.00756 0.00126 -0.01313 0.00772 0.00130 0.00127 -0.01317 0.00128 0.00129 0.00770 -0.01798 -0.00908 0.00059 -0.00022 -0.00408 -0.00042 -0.00083 0.00001 0.00187 0.02978 0.01323 0.04878 0.00004 0.00117 -0.01005 0.00466 0.00664 -0.00334 -0.00033 -0.00296 -0.00035 0.00389 0.00025 0.00020 -0.00030 0.04967 -0.00610 -0.00560 0.27886 200.60187 -15.16546 5.67549 33.81206 5.61391 -14.75963 34.48556 5.80443 5.69774 -14.80057 5.72151 5.74477 34.39642 -20.21505 -10.20991 0.66759 -0.24207 -4.58816 -1.89578 -3.68910 0.02466 8.36132 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 53 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 6 1 1 1 1 7 7 7 1 1 6 6 6 6 1 6 1 6 1 1 1 5 1 1 -0.007154495 -0.002710046 0.004719663 0.004078002 0.001598544 -0.002470629 -0.000000383 -0.000001101 0.000000727 0.000000349 -0.000000794 0.000000539 0.000000521 -0.000000460 0.000000017 0.000000184 -0.000000771 -0.000000207 0.000000061 0.000000571 0.000001218 -0.000000134 0.000000050 -0.000000109 -0.000000194 0.000000241 -0.000000556 -0.000000172 -0.000000261 -0.000000680 0.000000190 -0.000000834 0.000001607 0.000000361 -0.000000282 0.000000383 0.000000232 0.000000330 0.000000455 0.000000620 0.000000039 0.000000631 0.000000736 0.000000236 0.000004323 -0.000001716 -0.000000024 0.000001052 0.000000630 -0.000000371 -0.000001519 -0.000001625 -0.000000161 0.000001396 0.000000295 0.000000146 -0.000002764 -0.000000607 0.000000649 -0.000000667 -0.000000858 0.000000287 -0.000001352 -0.000000002 -0.000000185 -0.000001562 -0.000001066 -0.000000988 -0.000001480 0.000000105 0.000000232 -0.000003487 -0.000000021 0.000001425 -0.000000901 0.000000727 0.000001378 -0.000000830 -0.000000104 0.000001045 -0.000001539 -0.000000029 -0.000000240 -0.000000432 -0.000000139 -0.000001629 0.000000704 -0.000000027 0.000001252 0.000000194 -0.000000240 0.000000145 0.000001217 0.000000217 -0.000000806 0.000002253 0.000000156 -0.000000273 0.000000526 -0.000000258 0.000001611 0.000000369 0.000000106 0.000001088 0.000000377 0.000000747 0.000000731 -0.000000332 0.000000629 -0.000000024 0.000000537 0.000000193 0.000000990 0.000001479 0.000000329 0.000000596 0.000001638 0.003076732 0.001110845 -0.002249265 -0.000001164 -0.000001056 -0.000000988 0.000001113 -0.000002123 -0.000002006 0.007154495 0.000983416 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8027 0.8023 0.8023 open 1 0 1 -1070.89269370857 -1070.89271940216 -0.000025693588 -1070.89386834553 -0.001148943379 -1070.89387921478 -0.000010869242 -1070.89387934580 -0.000000131027 -1070.89387937559 -0.000000029791 -1070.89387938008 -0.000000004485 -1070.89387938139 -0.000000001314 -1070.89387938172 -0.000000000325 -1070.89387938191 -0.000000000195 -1070.89387938203 -0.000000000117 -1070.89387938209 -0.000000000055 -1070.89387938212 -0.000000000035 -1070.89387938 13 0.8023 8.778844724364e+02 -5.981314497134e+03 2.251867170950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572495502 LenY= 1572316132 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8023 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C H C H C H H H B H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 0.00032 0.21246 -0.01672 0.00166 0.00958 0.00164 -0.01650 0.00965 0.00168 0.00165 -0.01647 0.00166 0.00166 0.00966 -0.01751 -0.00740 0.00047 -0.00015 -0.00343 -0.00035 -0.00068 0.00000 0.00155 0.02544 0.01095 0.04191 0.00003 0.00095 -0.00818 0.00364 0.00546 -0.00252 -0.00024 -0.00219 -0.00027 0.00291 0.00019 0.00016 -0.00022 0.05078 -0.00569 -0.00514 0.29144 238.84950 -18.79321 7.42144 42.82241 7.33553 -18.54587 43.11958 7.48830 7.35862 -18.51947 7.42837 7.44038 43.19218 -19.68835 -8.31658 0.52816 -0.16765 -3.85459 -1.55640 -3.03212 0.01054 6.92852 8.21965 3.53820 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0.98278 0.99544 1.00108 1.01943 1.04533 1.05964 1.08088 1.08822 1.10406 1.13416 1.15011 1.15857 1.16218 1.16738 1.16946 1.17936 1.19986 1.21537 1.23545 1.23700 1.25759 1.27378 1.31084 1.32150 1.33016 1.33821 1.34709 1.36036 1.36236 1.37507 1.37617 1.38425 1.39707 1.41110 1.46522 1.46777 1.49094 1.52804 1.54430 1.55528 1.56369 1.57072 1.59578 1.60952 1.62495 1.63145 1.63556 1.63624 1.66927 1.67921 1.68404 1.68430 1.69204 1.69884 1.71592 1.75499 1.76139 1.77898 1.78799 1.79534 1.80103 1.80440 1.81843 1.83197 1.83312 1.83911 1.84857 1.85242 1.85505 1.85976 1.86043 1.86178 1.87759 1.88354 1.89278 1.89844 1.90008 1.90571 1.91376 1.91862 1.92660 1.92877 1.93019 1.94450 1.94659 1.95285 1.97280 1.98692 1.98894 2.00010 2.00031 2.00840 2.02038 2.02130 2.02706 2.03906 2.06148 2.07022 2.08532 2.08966 2.10192 2.10723 2.11954 2.13905 2.16453 2.18008 2.19647 2.21990 2.22713 2.23012 2.24396 2.26100 2.26244 2.26766 2.29645 2.30003 2.30080 2.31287 2.32219 2.34419 2.35993 2.37316 2.38084 2.38403 2.39146 2.41641 2.43292 2.43866 2.45424 2.45544 2.47414 2.47476 2.47976 2.52734 2.53962 2.55125 2.58555 2.62876 2.63827 2.64098 2.64779 2.67288 2.68610 2.69171 2.69744 2.71443 2.71780 2.72959 2.73050 2.73215 2.74581 2.77874 2.78655 2.80697 2.81354 2.81512 2.82339 2.85559 2.87319 2.89353 2.94051 2.94778 2.95346 2.97178 2.97274 2.97358 2.98027 2.98961 3.02231 3.03017 3.03194 3.03634 3.06761 3.07541 3.12004 3.14625 3.15473 3.15610 3.18143 3.23144 3.26444 3.32901 3.42799 3.46579 3.61105 3.75304 18.99439 19.02824 19.70753 56.70209 2-A. 3.47415510e-01 1.51613452e+00 1.01421130e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8830 3.8536 2.5779 4.7197 -138.9379 -116.4281 -145.2178 -4.0349 -5.5532 -1.3555 -5.4100 17.0999 -11.6899 -4.0349 -5.5532 -1.3555 -104.5795 59.7797 7.7887 4.8528 -38.7226 -20.5791 -19.2877 -6.8299 4.4155 0.4200 -5951.4635 -3331.8429 -1216.0475 -41.1119 -63.2243 -7.7295 26.9660 55.6123 21.5004 -1466.7803 -1163.2434 -772.4714 2.2967 39.6783 -16.2438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1070.8938794 0.802335 0. 0.750577 8.921E-9 9.088E-7 -4.0328892,12.7117096,-8.6788203,-3.005207,-4.1338995,-1.0121752 C01[X(C15H22B1I1N3)] 0.3486192 1.5165634 1.0131565 0.000000412 0.000001451 0.000000055 0.000000607 0.000000233 -0.000000041 0.000000056 -0.000000980 -0.000000129 0.000000421 -0.000001093 0.000000288 0.000000191 -0.000000561 -0.000000063 0.000000160 -0.000001002 -0.000000524 -0.000000584 0.000000574 -0.000000583 -0.000000204 0.000000497 -0.000000497 -0.000000294 0.000000524 -0.000000418 -0.000000169 -0.000000037 -0.000000828 0.000000070 0.000000151 0.000000968 0.000000229 -0.000000190 0.000000997 0.000000065 0.000000494 0.000000846 0.000000051 0.000000372 0.000000768 0.000000598 -0.000001570 -0.000000236 -0.000001287 0.000000360 -0.000001407 0.000000426 -0.000000075 -0.000001586 -0.000000691 0.000000797 -0.000001892 -0.000000217 -0.000000315 -0.000001551 -0.000000746 0.000001031 -0.000001511 -0.000000484 0.000000641 -0.000001616 -0.000000631 0.000000013 -0.000002301 0.000000019 -0.000000843 -0.000001528 -0.000001191 0.000000122 -0.000000246 -0.000000152 0.000001550 0.000000338 -0.000000708 -0.000001355 -0.000000058 -0.000000357 0.000000326 -0.000001674 0.000000274 -0.000002558 -0.000001222 0.000000976 0.000000309 0.000000273 0.000000307 -0.000000363 0.000000943 -0.000000054 0.000000793 0.000001347 0.000000483 -0.000000009 0.000001778 0.000000524 -0.000000685 0.000001319 0.000000072 0.000000637 0.000001509 -0.000000318 0.000001117 0.000000524 0.000000291 0.000000619 0.000001906 0.000000534 -0.000000456 0.000001952 0.000000008 0.000001363 0.000001842 0.000000327 0.000000503 0.000002509 0.000001562 -0.000000339 0.000000048 -0.000000736 -0.000001360 0.000000011 0.000000161 -0.000000686 -0.000000310 359.8960699999998 AuxInfo=1/0/N:36,32,34,18,30,31,17,19,29,16,15,40,25,24,26;3,7,11,2,1/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s15;s40;s40;/rC:-1.4848,-.4168,-.6152;-3.4919,-1.1866,.6235;-4.5909,-1.2515,-.4114;-4.3513,-1.9606,-1.2173;-5.53,-1.5919,.0672;-4.785,-.268,-.8645;-3.715,-.1316,1.6825;-4.5983,-.4013,2.2939;-2.8538,-.0465,2.3621;-3.9071,.8572,1.2397;-3.1015,-2.5351,1.1827;-2.855,-3.2517,.3855;-2.2374,-2.4628,1.8597;-3.9477,-2.9544,1.7614;1.2621,1.0393,-.915;1.5213,2.482,.7482;1.1116,3.802,1.3118;-.1619,4.1007,.479;-.0145,3.3068,-.8412;.9256,3.7573,2.392;1.9042,4.5473,1.1384;-.3088,5.1735,.3017;.3996,3.9085,-1.6652;.9275,2.2752,-.4557;2.2651,1.4814,1.0941;2.1258,.6029,.0504;-1.0435,3.7274,1.0203;-.9545,2.8488,-1.1788;2.7561,-.6672,.1286;3.3967,-1.2042,-.9874;2.7317,-1.3582,1.3405;4.0011,-2.4547,-.89;3.4186,-.6448,-1.9227;3.3504,-2.6016,1.4293;2.2289,-.9122,2.1988;3.9806,-3.1553,.3151;4.499,-2.8796,-1.7638;3.3315,-3.1457,2.3757;4.4587,-4.1343,.3869;.6144,.3321,-2.1281;.0544,1.0709,-2.9062;1.0337,-.7367,-2.4893; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 120 C1[X(C15H22BIN3)] 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 0 0 0 0 0 0 0 0 359.8960699999998 AuxInfo=1/0/N:36,32,34,18,30,31,17,19,29,16,15,40,25,24,26;3,7,11,2,1/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s15;s40;s40;/rC:-1.4848,-.4168,-.6152;-3.4919,-1.1866,.6235;-4.5909,-1.2515,-.4114;-4.3513,-1.9606,-1.2173;-5.53,-1.5919,.0672;-4.785,-.268,-.8645;-3.715,-.1316,1.6825;-4.5983,-.4013,2.2939;-2.8538,-.0465,2.3621;-3.9071,.8572,1.2397;-3.1015,-2.5351,1.1827;-2.855,-3.2517,.3855;-2.2374,-2.4628,1.8597;-3.9477,-2.9544,1.7614;1.2621,1.0393,-.915;1.5213,2.482,.7482;1.1116,3.802,1.3118;-.1619,4.1007,.479;-.0145,3.3068,-.8412;.9256,3.7573,2.392;1.9042,4.5473,1.1384;-.3088,5.1735,.3017;.3996,3.9085,-1.6652;.9275,2.2752,-.4557;2.2651,1.4814,1.0941;2.1258,.6029,.0504;-1.0435,3.7274,1.0203;-.9545,2.8488,-1.1788;2.7561,-.6672,.1286;3.3967,-1.2042,-.9874;2.7317,-1.3582,1.3405;4.0011,-2.4547,-.8901;3.4186,-.6448,-1.9227;3.3504,-2.6016,1.4293;2.2289,-.9122,2.1988;3.9806,-3.1553,.3151;4.499,-2.8796,-1.7638;3.3315,-3.1457,2.3757;4.4587,-4.1343,.3869;.6144,.3321,-2.1281;.0544,1.0709,-2.9062;1.0337,-.7367,-2.4893; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 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 11.0093053 1.0078250 1.0078250 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 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 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_tBuI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 34 34 36 40 40 2 40 3 7 11 4 5 6 8 9 10 12 13 14 24 26 40 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 33 34 35 36 37 36 38 39 41 42 2.4811 2.6937 1.511 1.5114 1.5111 1.0999 1.1076 1.1001 1.1076 1.1003 1.1004 1.0999 1.1001 1.1076 1.3603 1.3669 1.5464 1.4926 1.3583 1.2938 1.5507 1.097 1.1017 1.5475 1.0972 1.0998 1.101 1.4493 1.0988 1.3713 1.4201 1.3943 1.3953 1.3924 1.0901 1.3916 1.0902 1.3941 1.0917 1.3948 1.0918 1.0918 1.2103 1.2035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 15 15 16 16 15 15 25 26 26 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 15 15 41 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 40 40 40 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 26 40 40 24 25 25 18 20 21 20 21 21 19 22 27 22 27 27 23 24 28 24 28 28 16 19 19 26 25 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 15 41 42 41 42 42 105.0536 104.6327 104.6322 113.7361 113.7713 113.6906 111.7822 109.5033 111.8414 107.6484 108.242 107.6499 109.545 111.7908 111.7827 107.582 107.5596 108.4029 111.784 111.8387 109.4923 108.2322 107.6555 107.6655 101.9473 125.2667 132.2769 110.4442 137.7988 111.7491 101.1299 112.4739 109.963 113.4134 112.0869 107.7303 106.3265 112.6487 109.1799 112.1148 108.7943 107.7033 113.1996 101.5454 113.2283 110.0931 108.6401 109.9435 109.2733 135.7919 114.3047 103.5059 113.4049 127.2217 119.0751 120.2869 118.8822 120.8288 119.3007 119.8931 120.8062 119.352 119.2944 121.3536 120.358 119.4433 120.1969 120.3056 119.5325 120.1596 119.8472 120.0673 120.0854 90.7398 99.8004 101.1408 114.7674 119.7083 120.6886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 2 2 1 1 40 40 20 20 -1 -2 184.1301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4839 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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 26 26 40 40 24 24 40 40 24 24 24 26 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 17 17 17 22 22 22 27 27 27 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 40 40 40 40 40 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 24 24 24 24 26 26 26 26 40 40 40 40 40 40 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 15 41 42 15 41 42 15 41 42 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 19 16 19 25 29 25 29 1 41 42 1 41 42 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 23 24 28 23 24 28 23 24 28 15 16 15 16 15 16 15 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 150.9298 35.3208 -88.2163 30.9326 -84.6764 151.7865 -89.8246 154.5664 31.0293 60.7335 179.9358 -60.8228 174.5643 -66.2334 53.008 -53.1139 66.0883 -174.6702 -179.6391 -60.4868 61.2417 66.279 -174.5687 -52.8401 -66.0817 53.0706 174.7991 -61.0623 60.4807 179.7327 53.0363 174.5792 -66.1688 -174.62 -53.077 66.1749 -3.2758 -173.2764 169.3825 -0.6182 3.3956 177.0036 -168.498 5.1099 -80.402 20.7512 176.3099 89.8703 -168.9765 -13.4178 18.2464 139.5551 -100.3854 -160.5932 -39.2845 80.775 -176.9045 -4.5386 2.2563 174.6222 178.7409 -0.0885 -24.6 -147.7809 92.615 -145.2462 91.5728 -28.0312 92.4873 -30.6936 -150.2977 -95.697 22.275 140.0837 27.8181 145.7901 -96.4012 146.8315 -95.1965 22.6122 158.1463 -11.4929 -81.6646 108.6962 37.991 -131.6482 -2.1575 -176.3357 48.3371 -132.1949 -138.3763 41.0917 -179.6111 0.3191 0.9314 -179.1385 -179.7787 0.1633 -0.3137 179.6283 -0.799 179.6935 179.2715 -0.236 -0.4421 -179.8872 179.6171 0.1721 0.0564 -179.8147 179.5602 -0.3109 0.571 -179.558 -179.9875 -0.1165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04208 0.00011 0.00151 0.00259 0.00341 0.00343 0.00379 0.00453 0.00778 0.00903 0.01007 0.01267 0.01787 0.01812 0.01821 0.01944 0.02062 0.02160 0.02274 0.02362 0.02451 0.02592 0.02772 0.02845 0.02993 0.03015 0.03038 0.03531 0.03727 0.03992 0.04044 0.04177 0.04228 0.04299 0.04320 0.04368 0.04448 0.04455 0.04514 0.04560 0.04574 0.04608 0.04710 0.05316 0.05676 0.06249 0.06572 0.07210 0.07810 0.09074 0.09798 0.09973 0.10020 0.10942 0.11283 0.11530 0.11729 0.11969 0.11995 0.12222 0.12420 0.12437 0.14029 0.14155 0.14181 0.14690 0.14945 0.16113 0.16148 0.18007 0.18648 0.19120 0.19646 0.21023 0.22624 0.22795 0.23675 0.24259 0.24515 0.24829 0.25573 0.27624 0.29396 0.30365 0.30424 0.30606 0.31339 0.32336 0.32774 0.32782 0.33366 0.33711 0.33937 0.34293 0.34385 0.34430 0.34551 0.34560 0.34607 0.34628 0.34696 0.34794 0.35105 0.35276 0.36159 0.36484 0.36502 0.36691 0.37045 0.37093 0.39299 0.42311 0.43631 0.44646 0.46399 0.49731 0.49858 0.51373 0.53665 0.64200 R1 R2 D49 D46 R17 1 -0.70088 0.60576 -0.12787 -0.12319 -0.10470 D47 D50 A75 A76 A74 Angle between quadratic step and forces= 85.07 degrees. 1 2 3 0.00149135 0.00000126 0.00000000 0.00000071 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 4.68854 5.09045 2.85545 2.85608 2.85565 2.07848 2.09303 2.07883 2.09306 2.07927 2.07938 2.07851 2.07889 2.09307 2.57054 2.58306 2.92228 2.82055 2.56677 2.44499 2.93043 2.07307 2.08192 2.92443 2.07343 2.07834 2.08068 2.73871 2.07637 2.59143 2.68352 2.63482 2.63670 2.63124 2.05993 2.62978 2.06018 2.63449 2.06307 2.63575 2.06326 2.06328 2.28707 2.27436 1.83353 1.82619 1.82618 1.98507 1.98568 1.98427 1.95097 1.91119 1.95200 1.87882 1.88918 1.87885 1.91192 1.95112 1.95098 1.87766 1.87727 1.89199 1.95100 1.95195 1.91100 1.88901 1.87894 1.87912 1.77932 2.18632 2.30867 1.92762 2.40504 1.95039 1.76505 1.96304 1.91922 1.97944 1.95628 1.88025 1.85575 1.96609 1.90555 1.95677 1.89882 1.87978 1.97571 1.77230 1.97621 1.92149 1.89613 1.91888 1.90718 2.37002 1.99499 1.80652 1.97929 2.22044 2.07825 2.09940 2.07489 2.10886 2.08219 2.09253 2.10847 2.08309 2.08208 2.11802 2.10064 2.08468 2.09783 2.09973 2.08624 2.09718 2.09173 2.09557 2.09589 1.58371 1.74185 1.76524 2.00307 2.08930 2.10641 3.21368 3.16749 2.63422 0.61646 -1.53967 0.53988 -1.47788 2.64917 -1.56773 2.69769 0.54156 1.06000 3.14047 -1.06156 3.04672 -1.15599 0.92516 -0.92701 1.15346 -3.04857 -3.13529 -1.05569 1.06887 1.15679 -3.04680 -0.92223 -1.15334 0.92626 3.05082 -1.06574 1.05559 3.13693 0.92566 3.04698 -1.15486 -3.04769 -0.92637 1.15497 -0.05717 -3.02424 2.95628 -0.01079 0.05926 3.08930 -2.94085 0.08919 -1.40328 0.36218 3.07719 1.56853 -2.94920 -0.23418 0.31846 2.43570 -1.75206 -2.80288 -0.68564 1.40979 -3.08757 -0.07921 0.03938 3.04773 3.11962 -0.00154 -0.42935 -2.57926 1.61644 -2.53502 1.59825 -0.48924 1.61421 -0.53571 -2.62319 -1.67023 0.38877 2.44492 0.48552 2.54452 -1.68252 2.56269 -1.66149 0.39466 2.76017 -0.20059 -1.42532 1.89711 0.66307 -2.29769 -0.03766 -3.07764 0.84364 -2.30724 -2.41512 0.71719 -3.13480 0.00557 0.01626 -3.12656 -3.13773 0.00285 -0.00547 3.13511 -0.01394 3.13624 3.12888 -0.00412 -0.00772 -3.13962 3.13491 0.00300 0.00098 -3.13836 3.13392 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 4.68855 5.09045 2.85545 2.85608 2.85565 2.07848 2.09303 2.07883 2.09306 2.07928 2.07937 2.07851 2.07889 2.09307 2.57054 2.58305 2.92227 2.82055 2.56676 2.44499 2.93043 2.07307 2.08192 2.92444 2.07343 2.07834 2.08068 2.73870 2.07637 2.59144 2.68352 2.63482 2.63670 2.63124 2.05992 2.62978 2.06018 2.63449 2.06307 2.63575 2.06326 2.06328 2.28707 2.27436 1.83353 1.82620 1.82617 1.98507 1.98568 1.98427 1.95097 1.91119 1.95200 1.87882 1.88918 1.87885 1.91192 1.95111 1.95098 1.87766 1.87727 1.89199 1.95100 1.95195 1.91100 1.88901 1.87894 1.87912 1.77932 2.18630 2.30868 1.92762 2.40504 1.95039 1.76505 1.96304 1.91922 1.97943 1.95629 1.88025 1.85575 1.96609 1.90555 1.95677 1.89882 1.87978 1.97571 1.77231 1.97621 1.92149 1.89613 1.91886 1.90718 2.37001 1.99500 1.80652 1.97929 2.22044 2.07825 2.09941 2.07488 2.10886 2.08219 2.09253 2.10847 2.08308 2.08208 2.11802 2.10064 2.08468 2.09783 2.09973 2.08624 2.09718 2.09173 2.09557 2.09588 1.58368 1.74181 1.76528 2.00306 2.08932 2.10641 3.21369 3.16746 2.63623 0.61849 -1.53764 0.54191 -1.47584 2.65122 -1.56571 2.69973 0.54360 1.05997 3.14045 -1.06158 3.04671 -1.15600 0.92515 -0.92703 1.15344 -3.04858 -3.13530 -1.05571 1.06886 1.15677 -3.04682 -0.92226 -1.15336 0.92623 3.05080 -1.06573 1.05559 3.13693 0.92566 3.04699 -1.15486 -3.04769 -0.92637 1.15497 -0.05717 -3.02422 2.95629 -0.01076 0.05926 3.08930 -2.94085 0.08919 -1.40326 0.36215 3.07718 1.56856 -2.94923 -0.23420 0.31846 2.43569 -1.75206 -2.80289 -0.68566 1.40977 -3.08758 -0.07924 0.03938 3.04771 3.11963 -0.00155 -0.42932 -2.57924 1.61647 -2.53500 1.59827 -0.48921 1.61424 -0.53568 -2.62316 -1.67028 0.38873 2.44486 0.48547 2.54447 -1.68258 2.56264 -1.66154 0.39459 2.76020 -0.20055 -1.42529 1.89716 0.66309 -2.29765 -0.03765 -3.07764 0.84365 -2.30723 -2.41511 0.71720 -3.13480 0.00557 0.01625 -3.12655 -3.13773 0.00285 -0.00547 3.13511 -0.01394 3.13625 3.12888 -0.00412 -0.00772 -3.13962 3.13491 0.00300 0.00099 -3.13836 3.13392 -0.00543 0.00996 -3.13388 -3.14138 -0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.006146 0.001491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.652235e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 34 34 36 40 40 2 40 3 7 11 4 5 6 8 9 10 12 13 14 24 26 40 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 33 34 35 36 37 36 38 39 41 42 2.4811 2.6937 1.511 1.5114 1.5111 1.0999 1.1076 1.1001 1.1076 1.1003 1.1004 1.0999 1.1001 1.1076 1.3603 1.3669 1.5464 1.4926 1.3583 1.2938 1.5507 1.097 1.1017 1.5475 1.0972 1.0998 1.101 1.4493 1.0988 1.3713 1.4201 1.3943 1.3953 1.3924 1.0901 1.3916 1.0902 1.3941 1.0917 1.3948 1.0918 1.0918 1.2103 1.2035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 15 15 16 16 15 15 25 26 26 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 15 15 41 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 40 40 40 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 26 40 40 24 25 25 18 20 21 20 21 21 19 22 27 22 27 27 23 24 28 24 28 28 16 19 19 26 25 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 15 41 42 41 42 42 105.0536 104.6327 104.6322 113.7361 113.7713 113.6906 111.7822 109.5033 111.8414 107.6484 108.242 107.6499 109.545 111.7908 111.7827 107.582 107.5596 108.4029 111.784 111.8387 109.4923 108.2322 107.6555 107.6655 101.9473 125.2667 132.2769 110.4442 137.7988 111.7491 101.1299 112.4739 109.963 113.4134 112.0869 107.7303 106.3265 112.6487 109.1799 112.1148 108.7943 107.7033 113.1996 101.5454 113.2283 110.0931 108.6401 109.9435 109.2733 135.7919 114.3047 103.5059 113.4049 127.2217 119.0751 120.2869 118.8822 120.8288 119.3007 119.8931 120.8062 119.352 119.2944 121.3536 120.358 119.4433 120.1969 120.3056 119.5325 120.1596 119.8472 120.0673 120.0854 90.7398 99.8004 101.1408 114.7674 119.7083 120.6886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 2 1 40 20 -1 184.1301 -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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 26 26 40 40 24 24 40 40 24 24 24 26 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 17 17 17 22 22 22 27 27 27 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 40 40 40 40 40 40 40 40 40 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 24 24 24 24 26 26 26 26 40 40 40 40 40 40 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 15 41 42 15 41 42 15 41 42 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 19 16 19 25 29 25 29 1 41 42 1 41 42 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 23 24 28 23 24 28 23 24 28 15 16 15 16 15 16 15 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 150.9298 35.3208 -88.2163 30.9326 -84.6764 151.7865 -89.8246 154.5664 31.0293 60.7335 179.9358 -60.8228 174.5643 -66.2334 53.008 -53.1139 66.0883 -174.6702 -179.6391 -60.4868 61.2417 66.279 -174.5687 -52.8401 -66.0817 53.0706 174.7991 -61.0623 60.4807 179.7327 53.0363 174.5792 -66.1688 -174.62 -53.077 66.1749 -3.2758 -173.2764 169.3825 -0.6182 3.3956 177.0036 -168.498 5.1099 -80.402 20.7512 176.3099 89.8703 -168.9765 -13.4178 18.2464 139.5551 -100.3854 -160.5932 -39.2845 80.775 -176.9045 -4.5386 2.2563 174.6222 178.7409 -0.0885 -24.6 -147.7809 92.615 -145.2462 91.5728 -28.0312 92.4873 -30.6936 -150.2977 -95.697 22.275 140.0837 27.8181 145.7901 -96.4012 146.8315 -95.1965 22.6122 158.1463 -11.4929 -81.6646 108.6962 37.991 -131.6482 -2.1575 -176.3357 48.3371 -132.1949 -138.3763 41.0917 -179.6111 0.3191 0.9314 -179.1385 -179.7787 0.1633 -0.3137 179.6283 -0.799 179.6935 179.2715 -0.236 -0.4421 -179.8872 179.6171 0.1721 0.0564 -179.8147 179.5602 -0.3109 0.571 -179.558 -179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 423 A 402 A 402 696 423 82 81 1780.7019023617 42 42 42 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 -0.0329279968 0.000000 2.481067 0.000000 3.222782 1.511038 0.000000 3.311026 2.174035 1.099886 0.000000 4.267314 2.151157 1.107583 1.781896 0.000000 3.312912 2.174909 1.100070 1.782529 1.782062 0.000000 3.214733 1.511372 2.531008 3.487009 2.834768 2.766023 0.000000 4.261116 2.151994 2.835839 3.849881 2.691492 3.166788 1.107598 0.000000 3.297785 2.174757 3.487395 4.326484 3.849243 3.766879 1.100305 1.781491 0.000000 3.306232 2.174697 2.764114 3.764872 3.163302 2.542519 1.100358 1.781278 1.784910 0.000000 3.214572 1.511145 2.531326 2.766300 2.834057 3.487870 2.530441 2.833503 2.765058 3.487163 0.000000 3.303913 2.174162 2.765812 2.544635 3.164190 3.766976 3.486685 3.847907 3.765678 4.326661 1.099900 0.000000 3.298152 2.174992 3.487793 3.766856 3.848765 4.327687 2.765711 3.164232 2.543789 3.767616 1.100099 1.782453 0.000000 4.260696 2.151126 2.834580 3.165971 2.688946 3.848780 2.833430 2.687971 3.164353 3.847333 1.107605 1.782006 1.782280 0.000000 3.123332 5.470105 6.305453 6.371872 7.349793 6.186938 5.734888 6.834908 5.371987 5.603224 6.018042 6.087198 5.675330 7.088987 0.000000 4.393026 6.213459 7.255591 7.621566 8.171989 7.066341 5.926454 6.939171 5.304664 5.687671 6.835957 7.222130 6.309832 7.777575 2.216971 0.000000 5.315313 6.822952 7.811936 8.333529 8.646037 7.488073 6.237543 7.157876 5.624817 5.819355 7.610890 8.145351 7.124839 8.452643 3.551553 1.492573 0.000000 4.832683 6.250272 7.003937 7.560967 7.835273 6.501042 5.655569 6.575970 5.290709 5.012549 7.291808 7.830689 7.020930 8.108693 3.652821 2.350758 1.550715 0.000000 4.009752 5.867650 6.473546 6.833407 7.432578 5.961335 5.646754 6.677606 5.437606 5.048103 6.910438 7.251762 6.747213 7.838778 2.603252 2.359172 2.479681 1.547542 0.000000 5.681146 6.861746 7.961054 8.577095 8.700122 7.708302 6.096014 6.914902 5.362184 5.752652 7.567907 8.212440 6.998308 8.318177 4.293774 2.164035 1.097020 2.227135 3.397093 0.000000 6.261208 7.890599 8.843937 9.329223 9.700760 8.482018 7.332387 8.252652 6.726002 6.884687 8.672920 9.167428 8.174006 9.534573 4.115221 2.136434 1.101705 2.214329 3.023139 1.775761 0.000000 5.785721 7.119484 7.754067 8.339350 8.549042 7.141863 6.453909 7.310728 6.162013 5.697200 8.246082 8.801952 8.028671 9.024101 4.586884 3.285269 2.217878 1.097210 2.208440 2.810465 2.447401 0.000000 4.833306 6.807490 7.287111 7.564218 8.271298 6.705476 6.667744 7.695905 6.514967 6.024608 7.866853 8.128081 7.744104 8.816948 3.088514 3.019593 3.062801 2.224783 1.101047 4.093918 3.245378 2.443494 0.000000 3.618243 5.716731 6.549303 6.810930 7.545046 6.266432 5.649614 6.727496 5.256329 5.315946 6.485118 6.749989 6.150343 7.485472 1.360271 1.358276 2.342853 2.322285 1.449261 3.210273 2.942380 3.240711 2.099775 0.000000 4.537245 6.362620 7.532627 7.808144 8.441729 7.523313 6.221678 7.217326 5.490456 6.205401 6.703725 7.008534 6.034458 7.662881 2.288692 1.293835 2.600563 3.623474 3.503510 2.942483 3.087390 4.569956 4.121269 2.195745 0.000000 3.810401 5.923644 6.983298 7.080370 7.964180 7.025257 6.108843 7.159258 5.528277 6.154271 6.201075 6.307016 5.631091 7.243538 1.366895 2.093633 3.585189 4.201405 3.561905 4.107719 4.097694 5.184644 4.104851 2.118620 1.371328 0.000000 4.477061 5.504574 6.278863 6.950027 7.023708 5.789237 4.740003 5.595073 4.395438 4.060393 6.594023 7.238308 6.359917 7.323248 4.035717 2.864141 2.175990 1.099812 2.168214 2.399849 3.061867 1.774079 3.054062 2.858781 3.999570 4.554940 0.000000 3.356027 5.096245 5.533986 5.888172 6.496712 4.948329 4.968911 5.991643 4.952526 4.305023 6.258820 6.578418 6.252303 7.161061 2.873544 3.158752 3.373445 2.223381 1.098765 4.136414 4.052959 2.830653 1.786881 2.096176 4.171543 4.005400 2.369782 0.000000 4.312961 6.289131 7.390042 7.348504 8.337792 7.616701 6.676613 7.671194 6.070036 6.925134 6.237937 6.183090 5.581779 7.269033 2.496653 3.438888 4.906895 5.600933 4.940636 5.296176 5.379240 6.598267 5.450459 3.513234 2.406194 1.420058 5.877472 5.276398 0.000000 4.958604 7.074505 8.008528 7.788264 8.997125 8.235986 7.671700 8.679384 7.185262 7.909173 6.979028 6.720190 6.436845 8.034883 3.097575 4.485208 5.963973 6.554043 5.657464 6.491695 6.310763 7.487774 5.964993 4.299465 3.581267 2.440843 6.933002 5.949494 1.394287 0.000000 4.742390 6.267162 7.530084 7.554792 8.362528 7.908953 6.571291 7.453464 5.827747 6.999484 5.952820 5.975671 5.116805 6.880382 3.604851 4.069756 5.408610 6.238200 5.836477 5.525927 5.966624 7.279219 6.496990 4.436577 2.888210 2.424341 6.341781 6.134664 1.395283 2.425863 0.000000 5.858700 7.748855 8.689098 8.373440 9.617833 9.054167 8.458929 9.397047 7.960284 8.834318 7.399278 7.019137 6.817631 8.394257 4.439738 5.762353 7.234894 7.885363 7.023075 7.669397 7.585530 8.842258 7.352713 5.657559 4.737513 3.708178 8.204669 7.264267 2.404787 1.392392 2.790876 0.000000 5.079837 7.384573 8.173386 7.912013 9.215918 8.280088 8.009298 9.061438 7.619729 8.119279 7.465095 7.175047 7.042840 8.553872 2.915870 4.528866 5.963051 6.411552 5.345213 6.649063 6.214664 7.259060 5.469280 4.108997 3.866902 2.668598 6.905646 5.646498 2.155743 1.090066 3.410167 2.163710 0.000000 5.686214 7.033429 8.262962 8.169000 9.040835 8.768815 7.488997 8.292837 6.774301 8.041848 6.456939 6.326082 5.606075 7.314194 4.807571 5.445359 6.784639 7.626278 7.168511 6.873225 7.299473 8.666774 7.788711 5.762529 4.238018 3.697267 7.715539 7.418988 2.405611 2.792006 1.391620 2.413388 3.881983 0.000000 4.685712 5.940090 7.310189 7.487899 8.075039 7.680733 6.017128 6.846948 5.158501 6.457684 5.663840 5.882797 4.739928 6.520134 3.799839 3.758361 4.925296 5.814039 5.663494 4.851776 5.570986 6.861095 6.443279 4.347387 2.636445 2.630944 5.798546 5.973897 2.150332 3.406009 1.090201 3.880902 4.298151 2.168857 0.000000 6.183558 7.733704 8.810478 8.555534 9.641464 9.303987 8.380675 9.224913 7.782353 8.897888 7.161950 6.836658 6.444324 8.061691 5.147668 6.165654 7.591366 8.356899 7.684925 7.837792 8.019975 9.368501 8.163501 6.277451 5.004932 4.199398 8.550519 7.914372 2.779414 2.417525 2.416799 1.394112 3.409748 1.394778 3.413044 0.000000 6.571971 8.510010 9.333085 8.914652 10.275744 9.686130 9.321922 10.264897 8.894564 9.677169 8.158878 7.670644 7.660436 9.153098 5.153255 6.627506 8.097976 8.687868 7.713313 8.607446 8.385404 9.603836 7.930513 6.406138 5.672458 4.588196 9.062194 7.930837 3.393177 2.150601 3.882596 1.091727 2.487351 3.404799 4.972591 2.160198 0.000000 6.292038 7.312142 8.609394 8.563900 9.288162 9.200968 7.695371 8.391701 6.918367 8.349373 6.571089 6.499600 5.634288 7.307597 5.711858 6.131583 7.370898 8.265117 7.948588 7.310250 7.921509 9.314640 8.642134 6.571339 4.918299 4.573062 8.259375 8.181608 3.394663 3.883832 2.150949 3.404548 4.973793 1.091829 2.497126 2.160484 4.309228 0.000000 7.081657 8.482771 9.531224 9.214937 10.312136 10.097529 9.192924 9.980076 8.607255 9.779056 7.768321 7.366744 7.056969 8.599377 6.219287 7.248057 8.662746 9.443214 8.768633 8.875839 9.080788 10.458094 9.239803 7.366222 6.070292 5.291228 9.616763 8.973216 3.871250 3.406212 3.405672 2.158914 4.311942 2.159705 4.317098 1.091841 2.490258 2.490653 0.000000 2.693748 5.171059 5.705263 5.544736 6.802509 5.577618 5.786138 6.874907 5.686249 5.662316 5.743676 5.585557 5.643279 6.836788 1.546402 3.703816 4.911251 4.647813 3.301644 5.679785 5.486547 5.495042 3.612612 2.582785 3.798528 2.665273 4.918307 3.113975 3.267776 3.376782 4.401296 4.557320 2.976565 5.361678 4.783029 5.427972 5.053497 6.305730 6.407241 0.000000 3.135425 5.489254 5.761648 5.608278 6.864169 5.420408 6.058923 7.131353 6.120513 5.738257 6.299351 6.163186 6.360260 7.348876 2.328998 4.183043 5.134940 4.548166 3.044377 6.003813 5.644998 5.220496 3.116238 2.866603 4.588910 3.640173 4.866228 2.676394 4.419256 4.475311 5.576958 5.663138 3.902326 6.568635 5.892531 6.606997 6.055204 7.511135 7.572052 1.210267 0.000000 3.155574 5.511246 6.018269 5.666991 7.095729 6.059452 6.349842 7.396727 6.255003 6.392008 5.815310 5.450888 5.709077 6.913853 2.384238 4.591208 5.920595 5.800029 4.490535 6.635793 6.468260 6.672469 4.760093 3.635668 4.390564 3.071983 6.046525 4.304244 3.134449 2.838648 4.235163 3.783475 2.452914 4.919391 4.841247 4.732713 4.138412 5.895034 5.616652 1.203541 2.097636 0.000000 C15H22BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999998 AuxInfo=1/0/N:36,32,34,18,30,31,17,19,29,16,15,40,25,24,26;3,7,11,2,1/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s15;s40;s40;/rC:-1.4877,-.4147,-.6097;-3.4967,-1.1848,.6259;-4.5942,-1.2491,-.4106;-4.3536,-1.958,-1.2165;-5.534,-1.5895,.0665;-4.7875,-.2654,-.8636;-3.7211,-.1301,1.685;-4.6053,-.3999,2.295;-2.8608,-.0454,2.3657;-3.9124,.8589,1.2422;-3.1072,-2.5335,1.1851;-2.8597,-3.2499,.388;-2.244,-2.4616,1.8634;-3.9543,-2.9529,1.7625;1.2598,1.041,-.9051;1.5169,2.4831,.759;1.1066,3.8029,1.3224;-.1657,4.1021,.488;-.0166,3.3087,-.8323;.9191,3.7578,2.4024;1.8996,4.5482,1.1505;-.3122,5.175,.3109;.3988,3.9106,-1.6555;.9248,2.2768,-.4459;2.2601,1.4822,1.1056;2.1221,.6042,.0613;-1.0481,3.7288,1.028;-.9561,2.851,-1.1713;2.7522,-.666,.1399;3.3942,-1.2027,-.9754;2.726,-1.3575,1.3515;3.9983,-2.4534,-.8777;3.4175,-.643,-1.9105;3.3444,-2.601,1.4408;2.222,-.9118,2.2093;3.976,-3.1544,.3272;4.4973,-2.878,-1.7509;3.324,-3.1455,2.3869;4.4539,-4.1335,.3993;.6137,.3344,-2.1194;.055,1.0735,-2.898;1.0334,-.7343,-2.4804; 0.3002974 0.1951768 0.1419729 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 421 421 421 421 421 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1070.89387938212 -1070.89387938 1 0.8023 8.778844715223e+02 -5.981314502347e+03 2.251867177078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572495502 LenY= 1572316132 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8023 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12671 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.22D-14 1.00D-09 XBig12= 3.70D+02 1.26D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.22D-14 1.00D-09 XBig12= 4.11D+01 8.97D-01. 126 vectors produced by pass 2 Test12= 5.22D-14 1.00D-09 XBig12= 1.66D+00 2.36D-01. 126 vectors produced by pass 3 Test12= 5.22D-14 1.00D-09 XBig12= 2.65D-02 1.85D-02. 126 vectors produced by pass 4 Test12= 5.22D-14 1.00D-09 XBig12= 3.32D-04 1.39D-03. 126 vectors produced by pass 5 Test12= 5.22D-14 1.00D-09 XBig12= 3.78D-06 1.57D-04. 126 vectors produced by pass 6 Test12= 5.22D-14 1.00D-09 XBig12= 3.39D-08 1.32D-05. 66 vectors produced by pass 7 Test12= 5.22D-14 1.00D-09 XBig12= 2.91D-10 8.19D-07. 10 vectors produced by pass 8 Test12= 5.22D-14 1.00D-09 XBig12= 2.30D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 5.22D-14 1.00D-09 XBig12= 1.94D-14 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 961 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.210 24.178 261.583 -34.168 -13.199 210.106 302.908 9.107 267.103 -32.998 -15.215 261.549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C H C H C H H H B H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 0.00032 0.21246 -0.01672 0.00166 0.00958 0.00164 -0.01650 0.00965 0.00168 0.00165 -0.01647 0.00166 0.00166 0.00966 -0.01751 -0.00740 0.00047 -0.00015 -0.00343 -0.00035 -0.00068 0.00000 0.00155 0.02544 0.01095 0.04191 0.00003 0.00095 -0.00818 0.00364 0.00546 -0.00252 -0.00024 -0.00219 -0.00027 0.00291 0.00019 0.00016 -0.00022 0.05078 -0.00569 -0.00514 0.29144 238.84918 -18.79317 7.42144 42.82237 7.33552 -18.54579 43.11953 7.48828 7.35860 -18.51942 7.42835 7.44037 43.19212 -19.68837 -8.31666 0.52819 -0.16765 -3.85461 -1.55641 -3.03214 0.01054 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-0.000110 -0.001553 0.011063 0.011885 -0.002835 -0.000578 -0.002403 0.000340 0.004110 0.000017 0.000196 0.000388 -0.120209 0.004498 -0.009978 0.017896 -0.136566 0.001361 0.003621 0.000113 -0.003791 0.010343 0.004144 0.005925 0.004495 -0.008222 0.000391 -0.005673 -0.005291 -0.015467 0.007254 0.001522 0.001783 0.000382 0.001133 0.001011 0.000533 -0.000995 -0.056090 -0.031608 -0.091703 0.000973 0.000300 -0.002930 0.006585 0.001390 -0.001952 -0.000792 -0.001918 -0.000943 0.001658 -0.000172 -0.000246 -0.000178 -0.044758 -0.015479 0.008165 0.8084 0.3047 -0.5037 0.4784 0.1587 0.8637 -0.3431 0.9391 0.0175 -0.0779 0.0386 0.0393 -8.377 4.149 4.229 -2.989 1.48 1.509 -2.794 1.384 1.411 1 I 127 -0.0944 0.9073 0.4097 0.5831 -0.2832 0.7615 0.8069 0.3107 -0.5023 -0.2916 -0.2915 0.5831 -39.134 -39.119 78.253 -13.964 -13.959 27.923 -13.054 -13.049 26.102 2 C 13 -0.5248 -0.2966 0.7979 -0.2402 0.9508 0.1954 0.8167 0.0891 0.5702 -0.0079 -0.0067 0.0146 -1.058 -0.9 1.958 -0.378 -0.321 0.699 -0.353 -0.3 0.653 3 C 13 -0.5653 0.8246 -0.0204 0.6727 0.4466 -0.59 0.4774 0.3472 0.8072 -0.0057 -0.0036 0.0092 -3.034 -1.895 4.93 -1.083 -0.676 1.759 -1.012 -0.632 1.644 4 H 1 -0.2452 0.9487 0.1999 -0.2814 -0.2669 0.9217 0.9278 0.1697 0.3324 -0.005 -0.0026 0.0076 -2.685 -1.382 4.067 -0.958 -0.493 1.451 -0.896 -0.461 1.357 5 H 1 0.1056 0.9136 0.3927 0.7446 0.1891 -0.6402 0.6591 -0.36 0.6603 -0.0057 -0.0035 0.0092 -3.021 -1.894 4.915 -1.078 -0.676 1.754 -1.008 -0.632 1.64 6 H 1 0.7279 0.6258 -0.2802 0.6363 -0.4643 0.6162 -0.2555 0.6268 0.7361 -0.0082 -0.0069 0.015 -1.097 -0.923 2.02 -0.391 -0.329 0.721 -0.366 -0.308 0.674 7 C 13 0.5811 -0.5132 0.6316 0.6652 0.7467 -0.0053 -0.4688 0.4232 0.7753 -0.0051 -0.0025 0.0076 -2.713 -1.33 4.043 -0.968 -0.475 1.443 -0.905 -0.444 1.349 8 H 1 -0.6314 0.7158 -0.2983 0.7458 0.4553 -0.4863 0.2122 0.5295 0.8213 -0.0057 -0.0034 0.0091 -3.063 -1.79 4.853 -1.093 -0.639 1.732 -1.022 -0.597 1.619 9 H 1 0.3891 -0.2437 0.8884 0.891 0.3443 -0.2958 -0.2338 0.9067 0.3511 -0.0057 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:36,32,34,18,30,31,17,19,29,16,15,40,25,24,26;3,7,11,2,1/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s15;s40;s40;/rC:-1.4848,-.4168,-.6152;-3.4919,-1.1866,.6235;-4.5909,-1.2515,-.4114;-4.3513,-1.9606,-1.2173;-5.53,-1.5919,.0672;-4.785,-.268,-.8645;-3.715,-.1316,1.6825;-4.5983,-.4013,2.2939;-2.8538,-.0465,2.3621;-3.9071,.8572,1.2397;-3.1015,-2.5351,1.1827;-2.855,-3.2517,.3855;-2.2374,-2.4628,1.8597;-3.9477,-2.9544,1.7614;1.2621,1.0393,-.915;1.5213,2.482,.7482;1.1116,3.802,1.3118;-.1619,4.1007,.479;-.0145,3.3068,-.8412;.9256,3.7573,2.392;1.9042,4.5473,1.1384;-.3088,5.1735,.3017;.3996,3.9085,-1.6652;.9275,2.2752,-.4557;2.2651,1.4814,1.0941;2.1258,.6029,.0504;-1.0435,3.7274,1.0203;-.9545,2.8488,-1.1788;2.7561,-.6672,.1286;3.3967,-1.2042,-.9874;2.7317,-1.3582,1.3405;4.0011,-2.4547,-.89;3.4186,-.6448,-1.9227;3.3504,-2.6016,1.4293;2.2289,-.9122,2.1988;3.9806,-3.1553,.3151;4.499,-2.8796,-1.7638;3.3315,-3.1457,2.3757;4.4587,-4.1343,.3869;.6144,.3321,-2.1281;.0544,1.0709,-2.9062;1.0337,-.7367,-2.4893; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C15H22BIN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999998 AuxInfo=1/0/N:36,32,34,18,30,31,17,19,29,16,15,40,25,24,26;3,7,11,2,1/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s15;s40;s40;/rC:-1.4848,-.4168,-.6152;-3.4919,-1.1866,.6235;-4.5909,-1.2515,-.4114;-4.3513,-1.9606,-1.2173;-5.53,-1.5919,.0672;-4.785,-.268,-.8645;-3.715,-.1316,1.6825;-4.5983,-.4013,2.2939;-2.8538,-.0465,2.3621;-3.9071,.8572,1.2397;-3.1015,-2.5351,1.1827;-2.855,-3.2517,.3855;-2.2374,-2.4628,1.8597;-3.9477,-2.9544,1.7614;1.2621,1.0393,-.915;1.5213,2.482,.7482;1.1116,3.802,1.3118;-.1619,4.1007,.479;-.0145,3.3068,-.8412;.9256,3.7573,2.392;1.9042,4.5473,1.1384;-.3088,5.1735,.3017;.3996,3.9085,-1.6652;.9275,2.2752,-.4557;2.2651,1.4814,1.0941;2.1258,.6029,.0504;-1.0435,3.7274,1.0203;-.9545,2.8488,-1.1788;2.7561,-.6672,.1286;3.3967,-1.2042,-.9874;2.7317,-1.3582,1.3405;4.0011,-2.4547,-.8901;3.4186,-.6448,-1.9227;3.3504,-2.6016,1.4293;2.2289,-.9122,2.1988;3.9806,-3.1553,.3151;4.499,-2.8796,-1.7638;3.3315,-3.1457,2.3757;4.4587,-4.1343,.3869;.6144,.3321,-2.1281;.0544,1.0709,-2.9062;1.0337,-.7367,-2.4893; chk=39_tBuI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 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 11.0093053 1.0078250 1.0078250 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 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 2.7500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1073 A 947 A 947 1452 1073 82 81 1780.7019023617 42 42 42 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 -0.0329279968 0.000000 2.481067 0.000000 3.222782 1.511038 0.000000 3.311026 2.174035 1.099886 0.000000 4.267314 2.151157 1.107583 1.781896 0.000000 3.312912 2.174909 1.100070 1.782529 1.782062 0.000000 3.214733 1.511372 2.531008 3.487009 2.834768 2.766023 0.000000 4.261116 2.151994 2.835839 3.849881 2.691492 3.166788 1.107598 0.000000 3.297785 2.174757 3.487395 4.326484 3.849243 3.766879 1.100305 1.781491 0.000000 3.306232 2.174697 2.764114 3.764872 3.163302 2.542519 1.100358 1.781278 1.784910 0.000000 3.214572 1.511145 2.531326 2.766300 2.834057 3.487870 2.530441 2.833503 2.765058 3.487163 0.000000 3.303913 2.174162 2.765812 2.544635 3.164190 3.766976 3.486685 3.847907 3.765678 4.326661 1.099900 0.000000 3.298152 2.174992 3.487793 3.766856 3.848765 4.327687 2.765711 3.164232 2.543789 3.767616 1.100099 1.782453 0.000000 4.260696 2.151126 2.834580 3.165971 2.688946 3.848780 2.833430 2.687971 3.164353 3.847333 1.107605 1.782006 1.782280 0.000000 3.123332 5.470105 6.305453 6.371872 7.349793 6.186938 5.734888 6.834908 5.371987 5.603224 6.018042 6.087198 5.675330 7.088987 0.000000 4.393026 6.213459 7.255591 7.621566 8.171989 7.066341 5.926454 6.939171 5.304664 5.687671 6.835957 7.222130 6.309832 7.777575 2.216971 0.000000 5.315313 6.822952 7.811936 8.333529 8.646037 7.488073 6.237543 7.157876 5.624817 5.819355 7.610890 8.145351 7.124839 8.452643 3.551553 1.492573 0.000000 4.832683 6.250272 7.003937 7.560967 7.835273 6.501042 5.655569 6.575970 5.290709 5.012549 7.291808 7.830689 7.020930 8.108693 3.652821 2.350758 1.550715 0.000000 4.009752 5.867650 6.473546 6.833407 7.432578 5.961335 5.646754 6.677606 5.437606 5.048103 6.910438 7.251762 6.747213 7.838778 2.603252 2.359172 2.479681 1.547542 0.000000 5.681146 6.861746 7.961054 8.577095 8.700122 7.708302 6.096014 6.914902 5.362184 5.752652 7.567907 8.212440 6.998308 8.318177 4.293774 2.164035 1.097020 2.227135 3.397093 0.000000 6.261208 7.890599 8.843937 9.329223 9.700760 8.482018 7.332387 8.252652 6.726002 6.884687 8.672920 9.167428 8.174006 9.534573 4.115221 2.136434 1.101705 2.214329 3.023139 1.775761 0.000000 5.785721 7.119484 7.754067 8.339350 8.549042 7.141863 6.453909 7.310728 6.162013 5.697200 8.246082 8.801952 8.028671 9.024101 4.586884 3.285269 2.217878 1.097210 2.208440 2.810465 2.447401 0.000000 4.833306 6.807490 7.287111 7.564218 8.271298 6.705476 6.667744 7.695905 6.514967 6.024608 7.866853 8.128081 7.744104 8.816948 3.088514 3.019593 3.062801 2.224783 1.101047 4.093918 3.245378 2.443494 0.000000 3.618243 5.716731 6.549303 6.810930 7.545046 6.266432 5.649614 6.727496 5.256329 5.315946 6.485118 6.749989 6.150343 7.485472 1.360271 1.358276 2.342853 2.322285 1.449261 3.210273 2.942380 3.240711 2.099775 0.000000 4.537245 6.362620 7.532627 7.808144 8.441729 7.523313 6.221678 7.217326 5.490456 6.205401 6.703725 7.008534 6.034458 7.662881 2.288692 1.293835 2.600563 3.623474 3.503510 2.942483 3.087390 4.569956 4.121269 2.195745 0.000000 3.810401 5.923644 6.983298 7.080370 7.964180 7.025257 6.108843 7.159258 5.528277 6.154271 6.201075 6.307016 5.631091 7.243538 1.366895 2.093633 3.585189 4.201405 3.561905 4.107719 4.097694 5.184644 4.104851 2.118620 1.371328 0.000000 4.477061 5.504574 6.278863 6.950027 7.023708 5.789237 4.740003 5.595073 4.395438 4.060393 6.594023 7.238308 6.359917 7.323248 4.035717 2.864141 2.175990 1.099812 2.168214 2.399849 3.061867 1.774079 3.054062 2.858781 3.999570 4.554940 0.000000 3.356027 5.096245 5.533986 5.888172 6.496712 4.948329 4.968911 5.991643 4.952526 4.305023 6.258820 6.578418 6.252303 7.161061 2.873544 3.158752 3.373445 2.223381 1.098765 4.136414 4.052959 2.830653 1.786881 2.096176 4.171543 4.005400 2.369782 0.000000 4.312961 6.289131 7.390042 7.348504 8.337792 7.616701 6.676613 7.671194 6.070036 6.925134 6.237937 6.183090 5.581779 7.269033 2.496653 3.438888 4.906895 5.600933 4.940636 5.296176 5.379240 6.598267 5.450459 3.513234 2.406194 1.420058 5.877472 5.276398 0.000000 4.958604 7.074505 8.008528 7.788264 8.997125 8.235986 7.671700 8.679384 7.185262 7.909173 6.979028 6.720190 6.436845 8.034883 3.097575 4.485208 5.963973 6.554043 5.657464 6.491695 6.310763 7.487774 5.964993 4.299465 3.581267 2.440843 6.933002 5.949494 1.394287 0.000000 4.742390 6.267162 7.530084 7.554792 8.362528 7.908953 6.571291 7.453464 5.827747 6.999484 5.952820 5.975671 5.116805 6.880382 3.604851 4.069756 5.408610 6.238200 5.836477 5.525927 5.966624 7.279219 6.496990 4.436577 2.888210 2.424341 6.341781 6.134664 1.395283 2.425863 0.000000 5.858700 7.748855 8.689098 8.373440 9.617833 9.054167 8.458929 9.397047 7.960284 8.834318 7.399278 7.019137 6.817631 8.394257 4.439738 5.762353 7.234894 7.885363 7.023075 7.669397 7.585530 8.842258 7.352713 5.657559 4.737513 3.708178 8.204669 7.264267 2.404787 1.392392 2.790876 0.000000 5.079837 7.384573 8.173386 7.912013 9.215918 8.280088 8.009298 9.061438 7.619729 8.119279 7.465095 7.175047 7.042840 8.553872 2.915870 4.528866 5.963051 6.411552 5.345213 6.649063 6.214664 7.259060 5.469280 4.108997 3.866902 2.668598 6.905646 5.646498 2.155743 1.090066 3.410167 2.163710 0.000000 5.686214 7.033429 8.262962 8.169000 9.040835 8.768815 7.488997 8.292837 6.774301 8.041848 6.456939 6.326082 5.606075 7.314194 4.807571 5.445359 6.784639 7.626278 7.168511 6.873225 7.299473 8.666774 7.788711 5.762529 4.238018 3.697267 7.715539 7.418988 2.405611 2.792006 1.391620 2.413388 3.881983 0.000000 4.685712 5.940090 7.310189 7.487899 8.075039 7.680733 6.017128 6.846948 5.158501 6.457684 5.663840 5.882797 4.739928 6.520134 3.799839 3.758361 4.925296 5.814039 5.663494 4.851776 5.570986 6.861095 6.443279 4.347387 2.636445 2.630944 5.798546 5.973897 2.150332 3.406009 1.090201 3.880902 4.298151 2.168857 0.000000 6.183558 7.733704 8.810478 8.555534 9.641464 9.303987 8.380675 9.224913 7.782353 8.897888 7.161950 6.836658 6.444324 8.061691 5.147668 6.165654 7.591366 8.356899 7.684925 7.837792 8.019975 9.368501 8.163501 6.277451 5.004932 4.199398 8.550519 7.914372 2.779414 2.417525 2.416799 1.394112 3.409748 1.394778 3.413044 0.000000 6.571971 8.510010 9.333085 8.914652 10.275744 9.686130 9.321922 10.264897 8.894564 9.677169 8.158878 7.670644 7.660436 9.153098 5.153255 6.627506 8.097976 8.687868 7.713313 8.607446 8.385404 9.603836 7.930513 6.406138 5.672458 4.588196 9.062194 7.930837 3.393177 2.150601 3.882596 1.091727 2.487351 3.404799 4.972591 2.160198 0.000000 6.292038 7.312142 8.609394 8.563900 9.288162 9.200968 7.695371 8.391701 6.918367 8.349373 6.571089 6.499600 5.634288 7.307597 5.711858 6.131583 7.370898 8.265117 7.948588 7.310250 7.921509 9.314640 8.642134 6.571339 4.918299 4.573062 8.259375 8.181608 3.394663 3.883832 2.150949 3.404548 4.973793 1.091829 2.497126 2.160484 4.309228 0.000000 7.081657 8.482771 9.531224 9.214937 10.312136 10.097529 9.192924 9.980076 8.607255 9.779056 7.768321 7.366744 7.056969 8.599377 6.219287 7.248057 8.662746 9.443214 8.768633 8.875839 9.080788 10.458094 9.239803 7.366222 6.070292 5.291228 9.616763 8.973216 3.871250 3.406212 3.405672 2.158914 4.311942 2.159705 4.317098 1.091841 2.490258 2.490653 0.000000 2.693748 5.171059 5.705263 5.544736 6.802509 5.577618 5.786138 6.874907 5.686249 5.662316 5.743676 5.585557 5.643279 6.836788 1.546402 3.703816 4.911251 4.647813 3.301644 5.679785 5.486547 5.495042 3.612612 2.582785 3.798528 2.665273 4.918307 3.113975 3.267776 3.376782 4.401296 4.557320 2.976565 5.361678 4.783029 5.427972 5.053497 6.305730 6.407241 0.000000 3.135425 5.489254 5.761648 5.608278 6.864169 5.420408 6.058923 7.131353 6.120513 5.738257 6.299351 6.163186 6.360260 7.348876 2.328998 4.183043 5.134940 4.548166 3.044377 6.003813 5.644998 5.220496 3.116238 2.866603 4.588910 3.640173 4.866228 2.676394 4.419256 4.475311 5.576958 5.663138 3.902326 6.568635 5.892531 6.606997 6.055204 7.511135 7.572052 1.210267 0.000000 3.155574 5.511246 6.018269 5.666991 7.095729 6.059452 6.349842 7.396727 6.255003 6.392008 5.815310 5.450888 5.709077 6.913853 2.384238 4.591208 5.920595 5.800029 4.490535 6.635793 6.468260 6.672469 4.760093 3.635668 4.390564 3.071983 6.046525 4.304244 3.134449 2.838648 4.235163 3.783475 2.452914 4.919391 4.841247 4.732713 4.138412 5.895034 5.616652 1.203541 2.097636 0.000000 C15H22BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.8960699999998 AuxInfo=1/0/N:36,32,34,18,30,31,17,19,29,16,15,40,25,24,26;3,7,11,2,1/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:42nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s15;s40;s40;/rC:-1.4877,-.4147,-.6097;-3.4967,-1.1848,.6259;-4.5942,-1.2491,-.4106;-4.3536,-1.958,-1.2165;-5.534,-1.5895,.0665;-4.7875,-.2654,-.8636;-3.7211,-.1301,1.685;-4.6053,-.3999,2.295;-2.8608,-.0454,2.3657;-3.9124,.8589,1.2422;-3.1072,-2.5335,1.1851;-2.8597,-3.2499,.388;-2.244,-2.4616,1.8634;-3.9543,-2.9529,1.7625;1.2598,1.041,-.9051;1.5169,2.4831,.759;1.1066,3.8029,1.3224;-.1657,4.1021,.488;-.0166,3.3087,-.8323;.9191,3.7578,2.4024;1.8996,4.5482,1.1505;-.3122,5.175,.3109;.3988,3.9106,-1.6555;.9248,2.2768,-.4459;2.2601,1.4822,1.1056;2.1221,.6042,.0613;-1.0481,3.7288,1.028;-.9561,2.851,-1.1713;2.7522,-.666,.1399;3.3942,-1.2027,-.9754;2.726,-1.3575,1.3515;3.9983,-2.4534,-.8777;3.4175,-.643,-1.9105;3.3444,-2.601,1.4408;2.222,-.9118,2.2093;3.976,-3.1544,.3272;4.4973,-2.878,-1.7509;3.324,-3.1455,2.3869;4.4539,-4.1335,.3993;.6137,.3344,-2.1194;.055,1.0735,-2.898;1.0334,-.7343,-2.4804; 0.3002974 0.1951768 0.1419729 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1057 1057 1057 1057 1057 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1071.33426854918 -1071.43054691618 -0.096278367000 -1071.72833313397 -0.297786217797 -1071.72923451905 -0.000901385077 -1071.72930518397 -0.000070664917 -1071.72932072322 -0.000015539254 -1071.72932161315 -0.000000889926 -1071.72932197691 -0.000000363761 -1071.72932211228 -0.000000135375 -1071.72932218832 -0.000000076037 -1071.72932222809 -0.000000039773 -1071.72932224055 -0.000000012456 -1071.72932224541 -0.000000004864 -1071.72932224621 -0.000000000795 -1071.72932224643 -0.000000000224 -1071.72932224649 -0.000000000063 -1071.72932224654 -0.000000000046 -1071.72932224649 0.000000000046 -1071.72932225 18 0.8034 8.830157405208e+02 -5.988201529872e+03 2.252787492740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570538290 LenY= 1569385888 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C H C H C H H H B H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 0.00117 0.13116 -0.01119 0.00174 0.01030 0.00172 -0.01103 0.01039 0.00176 0.00173 -0.01095 0.00175 0.00176 0.01044 -0.01633 -0.00387 0.00031 -0.00016 -0.00221 -0.00037 -0.00070 0.00001 0.00150 0.01132 0.00437 0.02042 0.00003 0.00091 -0.00488 0.00132 0.00313 -0.00131 -0.00020 -0.00105 -0.00026 0.00110 0.00019 0.00016 -0.00021 0.01828 -0.00611 -0.00550 1.05666 147.45324 -12.58415 7.77930 46.03347 7.70526 -12.39433 46.45217 7.86117 7.71883 -12.30595 7.82104 7.85940 46.65862 -18.35807 -4.35024 0.34652 -0.17961 -2.48819 -1.66955 -3.12647 0.03991 6.71049 3.65662 1.41076 6.59807 0.12617 4.06453 -5.48687 1.47927 3.51536 -1.47061 -0.90590 -1.18027 -1.16370 1.23332 0.84976 0.71116 -0.94874 26.22234 -27.29614 -24.56267 0.37704 52.61498 -4.49034 2.77585 16.42589 2.74943 -4.42261 16.57529 2.80506 2.75427 -4.39107 2.79074 2.80443 16.64896 -6.55062 -1.55227 0.12365 -0.06409 -0.88785 -0.59574 -1.11560 0.01424 2.39447 1.30477 0.50340 2.35436 0.04502 1.45033 -1.95785 0.52784 1.25437 -0.52475 -0.32325 -0.42115 -0.41524 0.44008 0.30322 0.25376 -0.33853 9.35678 -9.73994 -8.76457 0.35246 49.18511 -4.19762 2.59489 15.35511 2.57020 -4.13430 15.49478 2.62221 2.57472 -4.10482 2.60882 2.62161 15.56364 -6.12359 -1.45108 0.11559 -0.05991 -0.82997 -0.55690 -1.04288 0.01331 2.23838 1.21972 0.47058 2.20088 0.04208 1.35578 -1.83022 0.49343 1.17260 -0.49054 -0.30218 -0.39370 -0.38817 0.41139 0.28345 0.23722 -0.31646 8.74683 -9.10501 -8.19322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.039849 0.294769 0.008213 -0.001534 0.005897 0.001856 -0.006789 -0.001247 -0.003824 -0.003048 -0.008391 -0.002903 -0.000304 -0.002655 -0.002334 -0.013171 -0.001317 -0.001006 -0.001085 -0.000618 -0.000745 -0.000558 -0.001557 0.064695 0.042531 0.108439 -0.000313 0.000605 -0.009263 0.002780 0.007487 -0.004374 0.001750 -0.004616 -0.000675 0.010370 0.000138 0.000023 0.000334 0.093867 0.003404 -0.003201 0.030372 -0.219641 -0.007371 -0.003388 -0.004374 -0.003636 0.001197 -0.001271 -0.001057 0.006944 0.011700 0.008474 0.000263 0.004259 -0.030595 0.006557 0.000975 0.001502 0.002861 0.000490 0.001041 0.001134 0.003118 -0.034845 -0.036275 -0.073160 0.000692 0.001713 0.004195 -0.005587 -0.006638 0.002358 -0.000548 0.002086 -0.000823 -0.002289 0.000528 0.000225 0.001046 -0.074456 -0.006549 0.012141 0.009477 -0.075128 -0.000843 0.004923 -0.001523 0.001781 0.005592 0.002518 0.004881 -0.003897 -0.003308 -0.005571 0.000042 -0.001604 0.032929 0.006613 0.000341 -0.000495 -0.001776 0.000128 -0.000296 -0.000576 -0.001561 -0.029850 -0.006256 -0.035278 -0.000379 -0.002318 0.005068 0.002807 -0.000849 0.002016 -0.001201 0.002530 0.001498 -0.008081 -0.000665 -0.000248 -0.001379 -0.019411 0.003144 -0.008941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.031000 0.232784 0.001596 0.003163 0.002081 -0.003388 -0.004724 -0.001292 0.002602 -0.002439 -0.002168 -0.003065 -0.004620 0.000802 0.002240 -0.014482 -0.000051 -0.000510 -0.002242 -0.000045 0.000340 -0.000337 -0.001045 0.093354 0.044078 0.145105 -0.000467 -0.002747 -0.011396 0.004565 0.004586 -0.005569 -0.002691 -0.005525 -0.000441 0.008908 -0.000994 -0.000687 -0.000902 0.073688 -0.003378 -0.002569 0.051303 -0.376023 0.011594 0.004891 0.003348 0.005450 -0.004426 -0.004422 0.001896 -0.001747 0.001609 -0.000741 0.003454 -0.001316 -0.041888 0.014056 0.000122 -0.000614 0.000286 -0.000093 0.000344 -0.000204 0.000415 -0.098339 -0.071152 -0.170066 -0.000758 -0.000154 -0.001528 0.011290 0.012249 -0.002844 -0.000569 -0.002389 0.000367 0.004121 -0.000005 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-3.072 -1.906 4.977 -1.096 -0.68 1.776 -1.025 -0.636 1.66 4 H 1 -0.2454 0.9485 0.2003 -0.2938 -0.2697 0.917 0.9238 0.1662 0.3449 -0.0049 -0.0026 0.0075 -2.603 -1.409 4.013 -0.929 -0.503 1.432 -0.868 -0.47 1.338 5 H 1 0.145 0.9181 0.369 0.7442 0.1446 -0.6521 0.652 -0.3691 0.6622 -0.0057 -0.0036 0.0093 -3.058 -1.909 4.967 -1.091 -0.681 1.772 -1.02 -0.637 1.657 6 H 1 0.7358 0.624 -0.2632 0.6241 -0.474 0.6211 -0.2628 0.6213 0.7382 -0.0092 -0.0076 0.0168 -1.236 -1.021 2.257 -0.441 -0.364 0.805 -0.412 -0.34 0.753 7 C 13 0.5812 -0.5128 0.6318 0.6726 0.7398 -0.0183 -0.458 0.4356 0.7749 -0.0049 -0.0025 0.0075 -2.622 -1.359 3.981 -0.936 -0.485 1.421 -0.875 -0.453 1.328 8 H 1 -0.6634 0.6985 -0.2684 0.7138 0.483 -0.5072 0.2246 0.528 0.819 -0.0058 -0.0034 0.0092 -3.093 -1.82 4.913 -1.104 -0.649 1.753 -1.032 -0.607 1.639 9 H 1 0.3505 -0.2495 0.9027 0.908 0.3268 -0.2622 -0.2296 0.9116 0.3411 -0.0058 -0.0034 0.0092 -3.1 -1.825 4.925 -1.106 -0.651 1.757 -1.034 -0.609 1.643 10 H 1 0.9113 -0.085 -0.4028 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3.08766 3.08986 3.09175 3.09501 3.10029 3.11333 3.11669 3.12411 3.12542 3.12862 3.13619 3.14108 3.15347 3.16154 3.16423 3.16692 3.17920 3.18059 3.18447 3.19138 3.19778 3.20085 3.20765 3.21517 3.22116 3.22359 3.22630 3.23183 3.23546 3.24238 3.24618 3.25441 3.25797 3.26423 3.26772 3.27017 3.27266 3.28070 3.29084 3.29574 3.29993 3.30802 3.32303 3.32839 3.33996 3.35278 3.35327 3.36158 3.36574 3.37684 3.37958 3.38347 3.38675 3.38949 3.39568 3.39711 3.40193 3.40746 3.40790 3.40999 3.41614 3.42299 3.42544 3.43171 3.44165 3.44230 3.45073 3.45911 3.46681 3.47149 3.47998 3.48798 3.49714 3.50358 3.51150 3.51377 3.51946 3.52088 3.52757 3.53795 3.54841 3.54980 3.55279 3.55808 3.56477 3.57196 3.57887 3.58030 3.58371 3.59615 3.60407 3.61072 3.61816 3.62517 3.63230 3.63761 3.64012 3.64620 3.65042 3.65910 3.66106 3.67513 3.68548 3.69166 3.70824 3.71462 3.72210 3.72712 3.74163 3.74483 3.75214 3.75462 3.76437 3.77651 3.78948 3.79220 3.79599 3.79858 3.80386 3.80698 3.81173 3.81633 3.81666 3.82107 3.83136 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22.79180 22.80046 23.15788 23.21675 23.27624 23.29125 23.29934 23.36660 23.46711 23.50957 23.65152 23.65547 23.66095 23.86832 24.11183 32.47581 33.17841 33.38065 34.92861 34.94714 35.27425 43.35436 119.87924 2-A. 0.8713 3.8638 2.4789 4.6726 -140.3374 -116.7273 -145.6779 -4.1626 -5.5635 -1.1310 -6.0898 17.5202 -11.4304 -4.1626 -5.5635 -1.1310 -102.4186 63.6401 7.3177 6.5556 -37.9770 -21.8117 -17.9996 -6.6899 4.9223 0.2401 -6023.6584 -3340.4096 -1234.5331 -42.3992 -67.9287 -13.8021 30.4155 56.6570 23.7589 -1476.5801 -1174.7457 -777.9530 1.9824 40.0676 -17.8091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1071.7293222 S2=0.803418 S2-1=0. S2A=0.750631 RMSD=1.946e-09 Dipole=0.3439331,1.5205619,0.974223 Quadrupole=-4.5383624,13.0243112,-8.4859488,-3.1000644,-4.1405744,-0.8451306 PG=C01 [X(C15H22B1I1N3)] 0 -1.4848184123 -0.4167624295 -0.6152050198 0 -3.4919290277 -1.1866320096 0.623544505 0 -4.5909485048 -1.251482593 -0.4114366986 0 -4.3513252824 -1.9606136372 -1.2173300912 0 -5.5299901701 -1.5918866866 0.0671713276 0 -4.7849839685 -0.2680160626 -0.8645357116 0 -3.7150028021 -0.1316035966 1.6825051539 0 -4.5982997589 -0.4012561178 2.2939359266 0 -2.8538226719 -0.0464761307 2.3620586507 0 -3.9071367654 0.8572145466 1.2396604188 0 -3.1014592449 -2.5351220713 1.1827097678 0 -2.8549810363 -3.2517287277 0.3855252347 0 -2.2373789437 -2.462779153 1.8597247499 0 -3.9477026781 -2.9543593092 1.7614163919 0 1.2620520665 1.0392751156 -0.9149763664 0 1.521328377 2.4819876798 0.7482489193 0 1.1116342392 3.8019782844 1.311763714 0 -0.1619096456 4.100708488 0.4789594606 0 -0.0145157399 3.3068421355 -0.8412444877 0 0.9255599177 3.7572574399 2.3919623565 0 1.90422764 4.5472979286 1.1384182524 0 -0.3088005601 5.1734887422 0.3016620843 0 0.3995557576 3.9084512813 -1.6652076567 0 0.9275485937 2.2752143882 -0.4557382118 0 2.2650782898 1.4813883439 1.0941492848 0 2.1257771106 0.6029047229 0.0504050392 0 -1.043464872 3.7274200548 1.0203485626 0 -0.9545164538 2.8488328407 -1.1787512288 0 2.7561377717 -0.6671728057 0.1285836819 0 3.3967032566 -1.2041589952 -0.9873728576 0 2.7317263209 -1.3582100398 1.3404771177 0 4.001112292 -2.4547486914 -0.8900496206 0 3.4185560328 -0.6448268098 -1.9227407949 0 3.3504262232 -2.6015611956 1.4293238986 0 2.2288953378 -0.9121904511 2.1988275949 0 3.9806347314 -3.1553393124 0.3150653658 0 4.4989727233 -2.8796329862 -1.7638209197 0 3.3315149231 -3.1457039772 2.3757069869 0 4.4587003349 -4.1343249568 0.3868796191 0 0.6143744038 0.3320664691 -2.1281243762 0 0.0544265495 1.0708770611 -2.9061753099 0 1.0337346454 -0.7366737766 -2.4892907137