Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 99 100 428 (5D, 7F) def2SVP 114 114 C1[X(C15H16BCl3N3O2)] C1[X(C15H16BCl3N3O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 371.34939999999995 0 2 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s16;s17;s20;/rC:.6932,.9331,.8249;1.5768,1.5851,-1.11;2.706,2.2769,-1.7943;3.7691,2.3745,-.6706;3.0582,2.0383,.6661;3.0507,1.7323,-2.6829;2.3704,3.271,-2.1277;4.2326,3.3687,-.6418;2.8888,2.9217,1.3016;1.788,1.4989,.2304;.4242,1.1116,-1.4604;-.1231,.7102,-.266;4.5695,1.6406,-.8358;3.6499,1.3148,1.2368;-1.4603,.2649,-.2224;-1.8113,-1.0658,-.4676;-2.4871,1.1755,.0683;-3.1374,-1.4889,-.4183;-3.8186,.7779,.1256;-4.1266,-.5585,-.116;-3.3896,-2.5297,-.617;-4.6003,1.4999,.3578;.4273,.6896,2.305;-.6422,.2265,2.626;1.1939,1.1825,3.0962;1.9895,-1.2806,2.7069;1.2973,-1.5231,3.5138;2.2068,-2.1212,1.6453;1.6399,-3.0404,1.4968;3.1656,-1.7366,.6051;3.2642,-2.666,-.3595;3.8013,-.6998,.5658;4.1034,-2.3516,-1.4524;5.1373,-2.1674,-1.1238;4.0702,-3.2181,-2.1222;3.7407,-1.455,-1.9769;2.6815,-.4487,2.8516;-.5804,-2.1995,-.8794;-2.0921,2.8319,.3747;-5.7828,-1.0724,-.0483; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_COOMe_TS.log chk=4tay_COOMe_TS.chk Mem=24000MB NProc=16 #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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 35 35 35 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 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 3 3 3 -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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 14 15 15 16 16 17 17 18 18 19 19 20 23 23 25 26 26 26 28 28 30 30 31 33 33 33 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 32 16 17 18 38 19 39 20 21 20 22 40 24 25 37 27 28 37 29 30 31 32 33 34 35 36 1.3682 1.3806 1.5234 1.4905 1.3597 1.2944 1.55 1.0977 1.1009 1.5508 1.0973 1.0984 1.1014 1.4471 1.0951 1.3738 1.4101 2.1288 1.3979 1.4028 1.3928 1.7234 1.3908 1.7302 1.3913 1.0892 1.3925 1.0892 1.7354 1.2089 1.2069 2.2212 1.0904 1.3713 1.0918 1.0902 1.466 1.3431 1.2168 1.4133 1.1004 1.0957 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 5 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 24 23 27 27 28 26 26 29 28 28 31 30 14 31 31 31 34 34 35 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 26 26 26 28 28 28 30 30 30 31 32 33 33 33 33 33 33 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 32 16 17 17 18 38 38 19 39 39 20 21 21 20 22 22 19 40 40 24 25 25 37 28 37 37 29 30 30 31 32 32 33 30 34 35 36 35 36 36 26 101.3351 128.8937 129.6958 111.369 136.0587 112.4538 102.4725 112.2894 109.0956 113.7475 111.8247 107.3724 107.2669 111.4588 110.4057 111.5551 108.5931 107.5452 113.1999 102.9246 110.1666 109.7349 108.1963 112.6411 109.2858 136.5236 114.1713 103.0785 113.8457 125.9591 119.8011 119.9566 122.2253 119.7084 118.0654 121.4653 119.2594 119.2567 121.5811 119.4056 119.0118 118.7867 120.2813 120.9317 118.6184 120.4224 120.959 121.4795 119.2749 119.2444 118.2733 117.4407 122.9746 93.0542 122.4922 118.2724 117.9818 122.6754 119.4807 117.6847 112.0918 126.0206 121.8759 116.4247 139.38 111.3593 106.1901 110.7451 110.0883 108.3974 110.0577 98.6047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 23 23 10 10 23 23 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 4 9 10 2 2 1 1 11 11 5 12 12 17 17 12 12 16 16 15 15 38 38 15 15 39 39 16 16 21 21 17 17 22 22 1 24 23 27 27 37 37 27 28 26 26 29 29 28 32 28 31 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 25 26 26 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 10 10 10 10 12 12 12 12 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 12 12 15 15 15 15 32 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 37 28 28 28 28 37 37 30 30 30 30 31 31 32 32 33 33 33 2 5 2 5 11 15 11 15 24 25 24 25 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 32 32 32 1 15 16 17 16 17 30 18 38 18 38 19 39 19 39 20 21 20 21 20 22 20 22 19 40 19 40 18 40 18 40 37 37 26 29 30 29 30 25 25 31 32 31 32 33 33 14 14 34 35 36 0.2653 178.5 -176.7853 1.4494 -0.0889 -172.815 176.9276 4.2016 176.6459 9.3239 0.4053 -166.9167 9.8308 132.2708 -108.8219 -174.578 -52.138 66.7693 176.3088 -2.36 -0.3823 -179.0511 -175.2559 0.3015 -13.2295 -135.6121 104.927 -134.6758 102.9415 -16.5194 103.4823 -18.9004 -138.3613 -106.3062 12.0715 132.4054 16.0165 134.3942 -105.2718 134.3669 -107.2554 13.0786 175.5284 -6.298 -63.6928 114.4808 56.9105 -124.9159 -70.516 165.2563 43.7744 -0.1266 173.0907 -100.7411 79.6139 86.9282 -92.7168 -81.6872 179.905 -1.677 -0.4444 177.9736 -179.7888 -0.235 0.5515 -179.8947 -0.0734 179.7284 -178.4915 1.3103 -0.1354 179.6958 -179.6909 0.1402 0.5122 -179.8857 -179.2882 0.3139 -0.4092 179.9886 179.7606 0.1584 -81.4956 111.8252 -35.0088 5.4778 -179.2161 172.4561 -12.2377 -61.5977 130.8643 179.8837 -1.3498 -4.5776 174.1889 176.2434 -2.5818 -27.2058 151.4482 59.4897 179.3293 -61.2078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 452 A 428 A 748 452 2579.5150598845 40 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 44 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.08376 0.00093 0.00186 0.00313 0.00369 0.00653 0.00715 0.00822 0.01015 0.01260 0.01557 0.01696 0.01713 0.01783 0.01838 0.01853 0.01883 0.02031 0.02217 0.02309 0.02408 0.02448 0.02516 0.02680 0.03065 0.03168 0.03334 0.03424 0.03510 0.03743 0.03981 0.04123 0.04385 0.04486 0.04764 0.05051 0.05255 0.05900 0.06509 0.06749 0.07271 0.07939 0.08239 0.08468 0.08535 0.08836 0.09237 0.09637 0.10134 0.10832 0.10896 0.11330 0.12736 0.13324 0.14780 0.16727 0.17056 0.17187 0.17460 0.17753 0.18787 0.18862 0.19079 0.19608 0.20067 0.21620 0.22031 0.23092 0.23651 0.23814 0.23930 0.24517 0.25124 0.25798 0.26029 0.27259 0.27699 0.27993 0.28422 0.29400 0.30801 0.31713 0.32841 0.33415 0.34083 0.34203 0.34349 0.34611 0.34696 0.34982 0.35038 0.35322 0.35555 0.36559 0.37101 0.37241 0.37272 0.37306 0.38043 0.39012 0.39923 0.41526 0.43392 0.44698 0.46496 0.48886 0.49003 0.49626 0.50032 0.50852 0.53275 0.61999 0.67447 0.85029 3.759748068e-11 -5.28592075e-08 Linear search 1 2 0.00036017 0.00000009 0.00000004 0.00000001 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 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 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 2.56947 2.59385 2.88394 2.81772 2.56935 2.44375 2.92922 2.07304 2.08147 2.92475 2.07367 2.07256 2.08134 2.73580 2.07240 2.60109 2.66447 5.26495 2.64919 2.65282 2.63100 3.26247 2.62874 3.27132 2.62854 2.05824 2.63018 2.05812 3.27945 2.28332 2.28573 4.77732 2.06112 2.57685 2.06140 2.06164 2.75759 2.53989 2.30197 2.66980 2.07834 2.07150 2.08084 1.77361 2.25492 2.25013 1.93324 2.39053 1.95940 1.77605 1.95263 1.91758 1.97061 1.96465 1.88190 1.86123 1.96181 1.89944 1.95270 1.88845 1.89822 1.97965 1.78265 1.95822 1.91736 1.89999 1.92323 1.90901 2.37513 1.99344 1.79616 1.98597 2.19833 2.08872 1.68774 2.11554 2.10773 2.05971 2.11832 2.09262 2.07223 2.11972 2.09745 2.06584 2.07621 2.09649 2.11045 2.07457 2.09823 2.11032 2.11742 2.08326 2.08248 2.06039 2.04962 2.12195 1.38775 2.10634 2.04456 2.08250 2.12880 2.10623 2.04659 1.96277 2.19551 2.12485 2.02946 2.20401 1.94317 1.85666 1.93152 1.92119 1.89529 1.91598 1.56313 -0.03090 -3.04745 3.01446 -0.00210 0.02010 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-0.00004 -0.00011 -0.00008 -0.00002 0.00001 -0.00002 0.00000 -0.00005 -0.00007 -0.00010 -0.00008 0.00043 0.00041 0.00042 2.56950 2.59385 2.88391 2.81771 2.56936 2.44374 2.92920 2.07304 2.08147 2.92476 2.07368 2.07256 2.08133 2.73583 2.07239 2.60109 2.66445 5.26285 2.64919 2.65282 2.63100 3.26249 2.62874 3.27132 2.62855 2.05824 2.63018 2.05812 3.27945 2.28332 2.28572 4.77693 2.06112 2.57685 2.06141 2.06164 2.75759 2.53989 2.30195 2.66980 2.07834 2.07150 2.08084 1.77361 2.25498 2.25006 1.93326 2.39050 1.95941 1.77606 1.95266 1.91756 1.97062 1.96465 1.88187 1.86126 1.96180 1.89945 1.95270 1.88844 1.89820 1.97967 1.78266 1.95812 1.91740 1.90007 1.92318 1.90900 2.37515 1.99343 1.79616 1.98598 2.19837 2.08870 1.68815 2.11549 2.10777 2.05972 2.11833 2.09260 2.07225 2.11971 2.09746 2.06584 2.07620 2.09650 2.11045 2.07457 2.09823 2.11032 2.11743 2.08326 2.08247 2.06036 2.04967 2.12191 1.38778 2.10633 2.04453 2.08254 2.12882 2.10620 2.04660 1.96279 2.19546 2.12488 2.02949 2.20442 1.94316 1.85666 1.93153 1.92117 1.89529 1.91598 1.56332 -0.03091 -3.04747 3.01438 -0.00219 0.02015 -2.96731 -3.02552 0.27021 -3.13107 0.34320 -0.11083 -2.91975 0.26339 2.37178 -1.82182 -2.87161 -0.76322 1.32636 -3.10261 -0.05600 0.03412 3.08074 3.11530 -0.01963 -0.36254 -2.50848 1.67094 -2.45834 1.67890 -0.42485 1.68900 -0.45694 -2.56070 -1.72796 0.33427 2.39324 0.42366 2.48588 -1.73832 2.51442 -1.70654 0.35243 2.83228 -0.17997 -1.34485 1.92609 0.74854 -2.26370 -1.03691 3.04051 0.93668 -0.00104 2.99703 -2.02622 1.13753 1.27777 -1.84167 -1.93649 -3.13798 0.00740 -0.01795 3.12743 -3.13228 0.03002 0.03077 -3.09011 -0.00532 -3.13802 3.13252 -0.00017 -0.01986 3.13426 3.10138 -0.02768 0.01695 -3.13252 -3.13361 0.00010 -0.00457 -3.13829 3.12440 -0.00932 -1.40386 2.08284 -0.66954 0.16836 -3.03500 2.96678 -0.23657 -1.10169 2.37110 3.06485 -0.08855 -0.13568 2.99411 3.05868 -0.07165 -0.16724 2.96152 1.01088 3.10400 -1.09880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.001621 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.641073e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 14 15 15 16 16 17 17 18 18 19 19 20 23 23 25 26 26 26 28 28 30 30 31 33 33 33 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 32 16 17 18 38 19 39 20 21 20 22 40 24 25 37 27 28 37 29 30 31 32 33 34 35 36 1.3597 1.3726 1.5261 1.4911 1.3596 1.2932 1.5501 1.097 1.1015 1.5477 1.0973 1.0968 1.1014 1.4477 1.0967 1.3764 1.41 2.7861 1.4019 1.4038 1.3923 1.7264 1.3911 1.7311 1.391 1.0892 1.3918 1.0891 1.7354 1.2083 1.2096 2.528 1.0907 1.3636 1.0908 1.091 1.4593 1.3441 1.2181 1.4128 1.0998 1.0962 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 5 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 24 23 27 27 28 26 26 29 28 28 31 30 14 31 31 31 34 34 35 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 26 26 26 28 28 28 30 30 30 31 32 33 33 33 33 33 33 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 32 16 17 17 18 38 38 19 39 39 20 21 21 20 22 22 19 40 40 24 25 25 37 28 37 37 29 30 30 31 32 32 33 30 34 35 36 35 36 36 26 101.6206 129.1974 128.9228 110.7666 136.9671 112.2654 101.7604 111.8775 109.8694 112.9075 112.5662 107.8247 106.6404 112.4034 108.8297 111.8816 108.2001 108.7602 113.4253 102.1386 112.1979 109.8567 108.8614 110.193 109.3784 136.0848 114.2154 102.9123 113.788 125.955 119.6751 96.7003 121.2114 120.764 118.0129 121.371 119.8984 118.7302 121.4511 120.1749 118.3637 118.9581 120.1202 120.9197 118.8639 120.2197 120.9124 121.3193 119.362 119.3172 118.0519 117.4348 121.579 79.5121 120.6846 117.1448 119.3185 121.9711 120.6782 117.261 112.4582 125.7934 121.7449 116.2795 126.2802 111.3354 106.3786 110.6679 110.0758 108.592 109.7777 89.5605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 12 23 23 10 10 23 23 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 4 9 10 2 2 1 1 11 11 5 12 12 17 17 12 12 16 16 15 15 38 38 15 15 39 39 16 16 21 21 17 17 22 22 1 24 23 27 27 37 37 27 28 26 26 29 29 28 32 28 31 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 25 26 26 26 26 26 26 28 28 28 28 30 30 30 30 31 31 10 10 10 10 12 12 12 12 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 12 12 15 15 15 15 32 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 37 28 28 28 28 37 37 30 30 30 30 31 31 32 32 33 33 2 5 2 5 11 15 11 15 24 25 24 25 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 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-4.1008 -9.576 169.6874 57.8945 177.8221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0360043571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.34939999999995 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AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s16;s17;s20;/rC:.7878,1.2475,.7264;1.8366,1.2712,-1.229;3.0887,1.6267,-1.9565;4.0699,1.8915,-.786;3.2024,2.1856,.4615;3.4213,.8168,-2.6176;2.9201,2.5208,-2.5772;4.7669,2.711,-1.0019;3.0938,3.2605,.6758;1.9218,1.6284,.0801;.7051,.7129,-1.5119;.0563,.7,-.298;4.647,.9787,-.5945;3.5824,1.6819,1.3585;-1.2993,.3176,-.235;-1.6842,-1.0217,-.3882;-2.3074,1.2754,-.0425;-3.0222,-1.4024,-.3309;-3.6483,.9129,.0329;-3.9906,-.4286,-.1103;-3.2981,-2.4494,-.4493;-4.4134,1.6719,.1895;.4681,1.2872,2.2181;-.6122,.8835,2.5787;1.1333,2.0221,2.9112;1.8388,-.628,2.776;1.2665,-.6102,3.7043;1.7539,-1.6911,1.9263;1.0097,-2.4778,2.058;2.6166,-1.7768,.7525;2.4615,-2.9328,.0846;3.3942,-.9182,.3756;3.1819,-3.0583,-1.1242;4.2626,-2.9363,-.9605;2.9705,-4.0635,-1.5071;2.8501,-2.304,-1.8546;2.6949,.0446,2.7062;-.486,-2.237,-.6488;-1.9014,2.954,.0768;-5.6603,-.8934,-.0233; 0.3063505 0.1437340 0.1164494 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 445 444 444 444 445 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 446 446 446 446 446 MxSgAt= 40 MxSgA2= 40. 1 0.7701 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12040 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 6.54D-14 1.00D-09 XBig12= 2.33D-01 1.25D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.54D-14 1.00D-09 XBig12= 4.10D-02 6.40D-02. 117 vectors produced by pass 2 Test12= 6.54D-14 1.00D-09 XBig12= 1.91D-03 8.56D-03. 117 vectors produced by pass 3 Test12= 6.54D-14 1.00D-09 XBig12= 4.57D-05 8.76D-04. 117 vectors produced by pass 4 Test12= 6.54D-14 1.00D-09 XBig12= 7.02D-07 9.51D-05. 117 vectors produced by pass 5 Test12= 6.54D-14 1.00D-09 XBig12= 6.92D-09 7.52D-06. 117 vectors produced by pass 6 Test12= 6.54D-14 1.00D-09 XBig12= 5.73D-11 6.21D-07. 83 vectors produced by pass 7 Test12= 6.54D-14 1.00D-09 XBig12= 5.11D-13 5.19D-08. 24 vectors produced by pass 8 Test12= 6.54D-14 1.00D-09 XBig12= 4.85D-15 4.38D-09. 7 vectors produced by pass 9 Test12= 6.54D-14 1.00D-09 XBig12= 1.48D-15 2.35D-09. 4 vectors produced by pass 10 Test12= 6.54D-14 1.00D-09 XBig12= 1.08D-15 1.96D-09. 3 vectors produced by pass 11 Test12= 6.54D-14 1.00D-09 XBig12= 7.29D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 940 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 282.722 3.524 275.670 -11.503 14.101 224.584 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C H C O O C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 35 35 35 -0.01579 -0.01336 0.00092 -0.00025 -0.00522 -0.00075 -0.00106 -0.00002 0.00209 0.03617 0.01941 0.05025 0.00004 0.00168 -0.00870 0.00905 0.00676 -0.00001 0.00134 0.00037 0.00009 0.00008 0.04959 -0.00623 -0.00723 -0.01775 0.00268 0.03826 -0.00316 -0.01161 0.00291 0.01481 -0.00077 0.00036 0.00000 0.00043 0.00406 0.00096 0.00369 0.00003 -17.75472 -15.01881 1.03582 -0.28537 -5.86708 -3.33718 -4.74286 -0.08342 9.32181 11.68799 6.27286 16.23564 0.18023 7.49017 -9.78451 10.17587 7.59528 -0.01110 1.50594 0.41685 0.38173 0.37371 71.12643 -27.84535 -32.33161 -19.95844 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-0.002021605 -0.000799159 0.000907783 0.003232523 -0.002532025 0.000570095 -0.000514260 0.000323625 -0.000473123 -0.000062767 -0.000033739 0.000016469 0.017122903 0.003605740 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7726 0.7751 0.7715 0.7721 0.7753 0.7735 0.7735 0.7729 0.7720 0.7750 0.7733 0.7735 0.7750 0.7733 0.7726 0.7735 0.7720 0.7731 0.7727 0.7734 0.7733 0.7730 0.7738 0.7715 0.7735 0.7734 0.7729 0.7736 0.7737 0.7733 0.7735 0.7734 0.7741 0.7705 0.7720 0.7730 0.7731 0.7732 0.7734 0.7732 0.7733 0.7732 open 1 1 1 -2299.92363424603 -2299.92363711145 -0.000002865419 -2299.92363731432 -0.000000202870 -2299.92363732320 -0.000000008879 -2299.92363732697 -0.000000003768 -2299.92363732750 -0.000000000537 -2299.92363732782 -0.000000000317 -2299.92363732795 -0.000000000127 -2299.92363732804 -0.000000000096 -2299.92363732803 0.000000000017 -2299.92363732806 -0.000000000037 -2299.92363733 11 0.7732 2.287833797016e+03 -1.067762097188e+04 3.459709494203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145306496 LenY= 3145101740 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. 0.7732 (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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C H C O O C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 35 35 35 -0.01488 -0.01089 0.00089 -0.00033 -0.00450 -0.00052 -0.00087 -0.00002 0.00207 0.03186 0.01595 0.03371 0.00001 0.00138 -0.00672 0.00967 0.00453 -0.00124 0.00013 0.00190 0.00010 0.00011 0.05644 -0.00580 -0.00628 -0.03161 0.00380 0.05009 -0.00439 -0.01523 0.00499 0.02175 -0.00101 0.00053 -0.00000 0.00074 0.00516 0.00213 0.00681 0.00020 -16.72601 -12.24269 1.00063 -0.36918 -5.05746 -2.31194 -3.89334 -0.10522 9.24411 10.29434 5.15360 10.89286 0.04957 6.16008 -7.55549 10.87042 5.09253 -1.39897 0.14277 2.13839 0.46377 0.47419 80.95543 -25.91931 -28.04935 -35.53279 16.99030 56.31570 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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)|(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)|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) 0 2-A -2299.9236373 0.773234 0. 0.750212 4.534E-9 4.486E-6 4.1709537,3.003638,-7.1745917,6.4914809,-4.239669,0.5545192 C01 [X(C15H16B1Cl3N3O2)] 0.6279298 0.6254837 -0.9165381 -0.000009967 0.000002025 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AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s16;s17;s20;/rC:.7373,1.1305,.9215;1.7484,1.5966,-.9981;2.9521,2.1874,-1.6502;3.9245,2.3271,-.4512;3.0545,2.3149,.8288;3.3447,1.5416,-2.4454;2.6948,3.1589,-2.1011;4.5425,3.2315,-.517;2.8543,3.3202,1.2317;1.8225,1.7212,.3538;.6665,.9977,-1.3764;.0411,.7104,-.1844;4.5835,1.4507,-.4259;3.4921,1.696,1.6213;-1.274,.2021,-.1908;-1.5408,-1.1177,-.581;-2.36,1.0154,.1697;-2.8386,-1.6218,-.5928;-3.662,.5256,.1789;-3.886,-.7943,-.2018;-3.0223,-2.6515,-.8965;-4.4889,1.1724,.4686;.4394,.875,2.3962;-.5948,.3177,2.6788;1.0477,1.5317,3.2096;1.9836,-.9772,2.6029;1.427,-1.1768,3.5194;1.9799,-1.8753,1.5768;1.3107,-2.7369,1.5657;2.8278,-1.6724,.4067;2.7653,-2.7003,-.4571;3.5199,-.6938,.1894;3.4745,-2.5431,-1.6688;4.5426,-2.3551,-1.4858;3.3471,-3.4789,-2.2252;3.0653,-1.7038,-2.2526;2.7753,-.2285,2.6545;-.2437,-2.154,-1.0545;-2.1029,2.6756,.5872;-5.5063,-1.4159,-.1994; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 114 C1[X(C15H16BCl3N3O2)] 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 0 371.34939999999995 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s16;s17;s20;/rC:.7373,1.1305,.9215;1.7484,1.5966,-.9981;2.9521,2.1874,-1.6502;3.9245,2.3271,-.4512;3.0545,2.3149,.8288;3.3447,1.5416,-2.4454;2.6948,3.1589,-2.1011;4.5425,3.2315,-.517;2.8543,3.3202,1.2317;1.8225,1.7212,.3538;.6665,.9977,-1.3764;.0411,.7104,-.1844;4.5835,1.4507,-.4259;3.4921,1.696,1.6213;-1.274,.2021,-.1908;-1.5408,-1.1177,-.581;-2.36,1.0153,.1697;-2.8386,-1.6218,-.5928;-3.662,.5256,.1789;-3.886,-.7943,-.2018;-3.0223,-2.6515,-.8965;-4.4889,1.1724,.4687;.4394,.875,2.3962;-.5948,.3177,2.6788;1.0477,1.5317,3.2096;1.9836,-.9772,2.6029;1.427,-1.1768,3.5194;1.9799,-1.8753,1.5768;1.3107,-2.7369,1.5657;2.8278,-1.6724,.4067;2.7653,-2.7003,-.4571;3.5199,-.6938,.1894;3.4745,-2.5431,-1.6688;4.5426,-2.3551,-1.4858;3.3471,-3.4789,-2.2252;3.0653,-1.7038,-2.2526;2.7753,-.2285,2.6545;-.2437,-2.154,-1.0545;-2.1029,2.6756,.5872;-5.5063,-1.4159,-.1994; 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 35 35 35 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 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 3 3 3 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 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_COOMe_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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 14 15 15 16 16 17 17 18 18 19 19 20 23 23 25 26 26 26 28 28 30 30 31 33 33 33 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 32 16 17 18 38 19 39 20 21 20 22 40 24 25 37 27 28 37 29 30 31 32 33 34 35 36 1.3597 1.3726 1.5261 1.4911 1.3596 1.2932 1.5501 1.097 1.1015 1.5477 1.0973 1.0968 1.1014 1.4477 1.0967 1.3764 1.41 2.7861 1.4019 1.4038 1.3923 1.7264 1.3911 1.7311 1.391 1.0892 1.3918 1.0891 1.7354 1.2083 1.2096 2.528 1.0907 1.3636 1.0908 1.091 1.4593 1.3441 1.2181 1.4128 1.0998 1.0962 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 5 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 24 23 27 27 28 26 26 29 28 28 31 30 14 31 31 31 34 34 35 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 26 26 26 28 28 28 30 30 30 31 32 33 33 33 33 33 33 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 32 16 17 17 18 38 38 19 39 39 20 21 21 20 22 22 19 40 40 24 25 25 37 28 37 37 29 30 30 31 32 32 33 30 34 35 36 35 36 36 26 101.6206 129.1974 128.9228 110.7666 136.9671 112.2654 101.7604 111.8775 109.8694 112.9075 112.5662 107.8247 106.6404 112.4034 108.8297 111.8816 108.2001 108.7602 113.4253 102.1386 112.1979 109.8567 108.8614 110.193 109.3784 136.0848 114.2154 102.9123 113.788 125.955 119.6751 96.7003 121.2114 120.764 118.0129 121.371 119.8984 118.7302 121.4511 120.1749 118.3637 118.9581 120.1202 120.9197 118.8639 120.2197 120.9124 121.3193 119.362 119.3172 118.0519 117.4348 121.579 79.5121 120.6846 117.1448 119.3185 121.9711 120.6782 117.261 112.4582 125.7934 121.7449 116.2795 126.2802 111.3354 106.3786 110.6679 110.0758 108.592 109.7777 89.5605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 23 23 10 10 23 23 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 4 9 10 2 2 1 1 11 11 5 12 12 17 17 12 12 16 16 15 15 38 38 15 15 39 39 16 16 21 21 17 17 22 22 1 24 23 27 27 37 37 27 28 26 26 29 29 28 32 28 31 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 25 26 26 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 10 10 10 10 12 12 12 12 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 12 12 15 15 15 15 32 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 37 28 28 28 28 37 37 30 30 30 30 31 31 32 32 33 33 33 2 5 2 5 11 15 11 15 24 25 24 25 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 32 32 32 1 15 16 17 16 17 30 18 38 18 38 19 39 19 39 20 21 20 21 20 22 20 22 19 40 19 40 18 40 18 40 37 37 26 29 30 29 30 25 25 31 32 31 32 33 33 14 14 34 35 36 -1.7704 -174.6062 172.7157 -0.1201 1.1519 -170.008 -173.3557 15.4845 -179.3994 19.6569 -6.3478 -167.2914 15.0923 135.8922 -104.3817 -164.5222 -43.7223 76.0038 -177.7588 -3.2012 1.9569 176.5145 178.4821 -1.1284 -20.7798 -143.7325 95.7295 -140.8575 96.1898 -24.3482 96.7665 -26.1862 -146.7242 -98.99 19.1634 137.1398 24.2883 142.4416 -99.582 144.0819 -97.7647 20.2116 162.2652 -10.3231 -77.0692 110.3425 42.8679 -129.7204 -59.4087 174.2111 53.674 -0.056 171.7123 -116.1045 65.1627 73.2097 -105.523 -110.9726 -179.7933 0.4205 -1.0268 179.1871 -179.4671 1.7166 1.7606 -177.0557 -0.3051 -179.7962 179.4835 -0.0076 -1.1366 179.5804 177.7006 -1.5824 0.9705 -179.4807 -179.5427 0.0061 -0.2617 -179.8107 179.0162 -0.5329 -80.4264 119.3425 -38.3696 9.6465 -173.8918 169.9861 -13.5521 -63.1162 135.8586 175.604 -5.0738 -7.7724 171.5497 175.2527 -4.1008 -9.576 169.6874 57.8945 177.8221 -62.9809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05758 0.00110 0.00170 0.00301 0.00377 0.00548 0.00630 0.00695 0.00882 0.01078 0.01472 0.01636 0.01702 0.01772 0.01798 0.01854 0.01943 0.02054 0.02229 0.02330 0.02435 0.02481 0.02585 0.02759 0.03034 0.03187 0.03295 0.03491 0.03706 0.03903 0.03954 0.03993 0.04262 0.04488 0.05030 0.05224 0.05443 0.05598 0.06441 0.06677 0.07567 0.08163 0.08272 0.08482 0.08696 0.08947 0.09203 0.09712 0.10544 0.10787 0.10891 0.11386 0.12977 0.13321 0.15571 0.16904 0.17014 0.17068 0.17491 0.18370 0.18794 0.18874 0.19008 0.19131 0.20056 0.21486 0.22166 0.23126 0.23559 0.23854 0.24027 0.24503 0.25464 0.25810 0.25994 0.27390 0.27703 0.27949 0.28218 0.29657 0.30928 0.31409 0.32708 0.33441 0.34033 0.34088 0.34394 0.34685 0.34921 0.35216 0.35432 0.35498 0.35606 0.36836 0.36860 0.37078 0.37257 0.37324 0.38768 0.39932 0.40026 0.41222 0.43389 0.43949 0.46341 0.48419 0.49152 0.49940 0.50268 0.51739 0.53138 0.56828 0.64678 0.84506 A72 R32 D10 D12 D91 1 -0.40845 -0.31429 0.29533 0.28189 0.23939 D84 A54 D87 D88 D86 Angle between quadratic step and forces= 79.17 degrees. 1 2 0.00084881 0.00000078 0.00000030 0.00000004 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 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 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 2.56947 2.59385 2.88394 2.81772 2.56935 2.44375 2.92922 2.07304 2.08147 2.92475 2.07367 2.07256 2.08134 2.73580 2.07240 2.60109 2.66447 5.26495 2.64919 2.65282 2.63100 3.26247 2.62874 3.27132 2.62854 2.05824 2.63018 2.05812 3.27945 2.28332 2.28573 4.77732 2.06112 2.57685 2.06140 2.06164 2.75759 2.53989 2.30197 2.66980 2.07834 2.07150 2.08084 1.77361 2.25492 2.25013 1.93324 2.39053 1.95940 1.77605 1.95263 1.91758 1.97061 1.96465 1.88190 1.86123 1.96181 1.89944 1.95270 1.88845 1.89822 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6.798309 6.072882 7.850564 4.018956 4.564816 4.614299 2.453440 3.449173 1.459253 2.185876 0.000000 4.548397 4.448563 5.034690 5.159315 5.185487 4.720446 6.085827 6.192593 6.253507 4.593013 4.350267 4.373625 4.531855 4.916806 4.981061 4.589411 6.361406 5.708343 7.219469 6.923757 5.804417 8.275176 5.131634 5.498410 5.857024 3.597727 4.463677 2.331176 2.491804 1.344054 0.000000 3.406881 3.129576 3.465282 3.114511 3.110942 3.459752 4.557469 4.117413 4.200243 2.956432 3.668057 3.770116 2.471619 2.786091 4.891751 5.136567 6.123314 6.473278 7.284682 7.416952 6.914583 8.228131 4.101318 4.914398 4.492940 2.874961 3.962612 2.385916 3.308917 1.218148 2.239021 0.000000 5.262771 4.534961 4.759271 5.040205 5.478527 4.159858 5.771198 5.984382 6.570825 5.000389 4.528481 4.957537 4.327256 5.366058 5.680594 5.326225 7.077015 6.470092 7.985011 7.706388 6.543428 9.043780 6.117148 6.606453 6.803847 4.787721 5.742509 3.635132 3.896420 2.341778 1.412795 2.621954 0.000000 5.694216 4.864222 4.815671 4.834792 5.420371 4.188044 5.847761 5.669954 6.514915 5.234386 5.126074 5.599501 3.950867 5.212359 6.484533 6.273565 7.857872 7.471079 8.853495 8.667560 7.593552 9.890962 6.506888 7.133069 7.026258 5.016415 6.012264 4.022135 4.461277 2.643491 2.082354 2.571364 1.099808 0.000000 6.161098 5.460970 5.709106 6.098397 6.555978 5.025346 6.670896 7.026846 7.643385 6.001392 5.286381 5.713609 5.391449 6.449507 6.248480 5.671910 7.648868 6.661590 8.422781 7.976222 6.558890 9.502376 6.983467 7.348635 7.741517 5.606108 6.479737 4.347017 4.366808 3.234181 2.017680 3.690104 1.096190 1.799691 0.000000 4.850517 3.768387 3.939238 4.497983 5.064114 3.263164 4.879153 5.436166 6.117680 4.479798 3.717542 4.387723 3.948810 5.171830 5.168500 4.934996 6.534189 6.133342 7.492599 7.304420 6.308379 8.529036 5.929346 6.465410 6.661468 5.027296 6.023057 3.983973 4.327273 2.670023 2.075244 2.681416 1.101134 1.787259 1.797496 0.000000 3.000623 4.210340 4.939510 4.182974 3.143282 5.428292 5.839241 5.015316 3.824118 3.162658 4.711550 4.051769 3.946898 2.298879 4.967779 5.467059 5.838903 6.633399 6.938017 7.269950 7.217502 7.714250 2.596312 3.414218 2.528047 1.090845 1.861510 2.122763 3.102022 2.672179 3.973919 2.616836 4.953525 4.978760 5.891017 5.132290 0.000000 3.956636 4.247210 5.423695 6.149708 5.864852 5.335630 6.160896 7.225008 6.692669 4.611932 3.296246 3.007204 6.057342 5.994897 2.712687 1.726427 4.002767 2.688820 4.515087 3.980255 2.827125 5.604172 4.642102 4.491127 5.782351 4.441061 4.966564 3.456349 3.101881 3.435318 3.116038 4.224277 3.788694 4.809921 4.002510 3.547930 5.155525 0.000000 3.250509 4.302318 5.549557 6.126123 5.175623 6.337072 5.520690 6.759396 5.040296 4.046490 3.786900 3.008946 6.872686 5.773442 2.722210 4.008695 1.731109 4.516718 2.686973 3.980194 5.605727 2.822523 3.602505 3.494027 4.255814 5.839985 5.991494 6.193460 6.473344 6.576425 7.327317 6.567109 7.964368 8.588768 8.688482 7.345332 6.041877 5.429225 0.000000 6.835441 7.895819 9.307737 10.149582 9.394861 9.598510 9.581362 11.075991 9.714858 7.991172 6.731594 5.940960 10.491528 9.693782 4.530995 3.994913 3.993311 2.704370 2.704480 1.735409 2.860559 2.860254 6.880158 5.950768 7.953952 8.009013 7.871223 7.707695 7.164573 8.360014 8.374654 9.063363 9.169746 10.174297 9.313544 8.818763 8.839664 5.382398 5.379815 0.000000 C15H16BCl3N3O2(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 0 371.34939999999995 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s16;s17;s20;/rC:.7878,1.2475,.7264;1.8366,1.2712,-1.229;3.0887,1.6267,-1.9565;4.0699,1.8915,-.786;3.2024,2.1856,.4615;3.4213,.8168,-2.6176;2.9201,2.5208,-2.5772;4.7669,2.711,-1.0019;3.0938,3.2605,.6758;1.9218,1.6284,.0801;.7051,.7129,-1.5119;.0563,.7,-.298;4.647,.9787,-.5945;3.5824,1.6819,1.3585;-1.2993,.3176,-.235;-1.6842,-1.0217,-.3882;-2.3074,1.2754,-.0425;-3.0222,-1.4024,-.3309;-3.6483,.9129,.0329;-3.9906,-.4286,-.1103;-3.2981,-2.4494,-.4493;-4.4134,1.6719,.1895;.4681,1.2872,2.2181;-.6122,.8835,2.5787;1.1333,2.0221,2.9112;1.8388,-.628,2.776;1.2665,-.6102,3.7043;1.7539,-1.6911,1.9263;1.0097,-2.4778,2.058;2.6166,-1.7768,.7525;2.4615,-2.9328,.0846;3.3942,-.9182,.3756;3.1819,-3.0583,-1.1242;4.2626,-2.9363,-.9605;2.9705,-4.0635,-1.5071;2.8501,-2.304,-1.8546;2.6949,.0446,2.7062;-.486,-2.237,-.6488;-1.9014,2.954,.0768;-5.6603,-.8934,-.0233; 0.3063505 0.1437340 0.1164494 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 446 446 446 446 446 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -2299.92363732806 -2299.92363733 1 0.7732 2.287833796344e+03 -1.067762097017e+04 3.459709493167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145306496 LenY= 3145101740 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. 0.7732 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12040 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.54D-14 1.00D-09 XBig12= 2.76D+02 6.11D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.54D-14 1.00D-09 XBig12= 3.25D+01 9.84D-01. 120 vectors produced by pass 2 Test12= 6.54D-14 1.00D-09 XBig12= 1.35D+00 2.29D-01. 120 vectors produced by pass 3 Test12= 6.54D-14 1.00D-09 XBig12= 2.78D-02 1.86D-02. 120 vectors produced by pass 4 Test12= 6.54D-14 1.00D-09 XBig12= 3.29D-04 1.76D-03. 120 vectors produced by pass 5 Test12= 6.54D-14 1.00D-09 XBig12= 3.58D-06 1.73D-04. 120 vectors produced by pass 6 Test12= 6.54D-14 1.00D-09 XBig12= 4.47D-08 1.51D-05. 84 vectors produced by pass 7 Test12= 6.54D-14 1.00D-09 XBig12= 4.77D-10 1.36D-06. 23 vectors produced by pass 8 Test12= 6.54D-14 1.00D-09 XBig12= 4.57D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 6.54D-14 1.00D-09 XBig12= 4.50D-14 1.37D-08. 3 vectors produced by pass 10 Test12= 6.54D-14 1.00D-09 XBig12= 5.30D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 953 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.193 -5.666 250.941 -3.054 0.414 189.854 286.333 3.374 286.892 -9.121 12.965 220.645 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C H C O O C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 35 35 35 -0.01488 -0.01089 0.00089 -0.00033 -0.00450 -0.00052 -0.00087 -0.00002 0.00207 0.03186 0.01595 0.03371 0.00001 0.00138 -0.00672 0.00967 0.00453 -0.00124 0.00013 0.00190 0.00010 0.00011 0.05644 -0.00580 -0.00628 -0.03161 0.00380 0.05009 -0.00439 -0.01523 0.00499 0.02175 -0.00101 0.00053 -0.00000 0.00074 0.00516 0.00213 0.00681 0.00020 -16.72609 -12.24258 1.00060 -0.36918 -5.05747 -2.31193 -3.89332 -0.10522 9.24411 10.29435 5.15355 10.89290 0.04957 6.16008 -7.55552 10.87044 5.09254 -1.39898 0.14277 2.13839 0.46378 0.47419 80.95547 -25.91934 -28.04938 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Gaussian 16 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C15H16BCl3N3O2)] 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 0 371.34939999999995 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s16;s17;s20;/rC:.7373,1.1305,.9215;1.7484,1.5966,-.9981;2.9521,2.1874,-1.6502;3.9245,2.3271,-.4512;3.0545,2.3149,.8288;3.3447,1.5416,-2.4454;2.6948,3.1589,-2.1011;4.5425,3.2315,-.517;2.8543,3.3202,1.2317;1.8225,1.7212,.3538;.6665,.9977,-1.3764;.0411,.7104,-.1844;4.5835,1.4507,-.4259;3.4921,1.696,1.6213;-1.274,.2021,-.1908;-1.5408,-1.1177,-.581;-2.36,1.0153,.1697;-2.8386,-1.6218,-.5928;-3.662,.5256,.1789;-3.886,-.7943,-.2018;-3.0223,-2.6515,-.8965;-4.4889,1.1724,.4687;.4394,.875,2.3962;-.5948,.3177,2.6788;1.0477,1.5317,3.2096;1.9836,-.9772,2.6029;1.427,-1.1768,3.5194;1.9799,-1.8753,1.5768;1.3107,-2.7369,1.5657;2.8278,-1.6724,.4067;2.7653,-2.7003,-.4571;3.5199,-.6938,.1894;3.4745,-2.5431,-1.6688;4.5426,-2.3551,-1.4858;3.3471,-3.4789,-2.2252;3.0653,-1.7038,-2.2526;2.7753,-.2285,2.6545;-.2437,-2.154,-1.0545;-2.1029,2.6756,.5872;-5.5063,-1.4159,-.1994; chk=4tay_COOMe_TS.chk Mem=24000MB NProc=16 #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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 1 12 16 16 12 1 1 1 1 35 35 35 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 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 1 0 0 0 0 1 1 1 1 3 3 3 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 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1140 A 1001 A 1001 1550 1140 100 99 2630.1922379923 40 40 40 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 -0.0381946583 0.000000 2.219062 0.000000 3.554725 1.491073 0.000000 3.670742 2.359703 1.550076 0.000000 2.603988 2.357808 2.484383 1.547710 0.000000 4.278197 2.155396 1.097006 2.220345 3.376713 0.000000 4.133016 2.133762 1.101468 2.219543 3.070163 1.776626 0.000000 4.578524 3.272800 2.214374 1.097341 2.205786 2.829997 2.434884 0.000000 3.061484 3.027525 3.098129 2.227971 1.101397 4.113987 3.340554 2.432297 0.000000 1.359704 1.359639 2.347241 2.331014 1.447724 3.191337 2.975623 3.230748 2.095756 0.000000 2.302771 1.293177 2.591239 3.638404 3.507175 2.934490 3.051182 4.555396 4.121011 2.203025 0.000000 1.372608 2.088635 3.578329 4.214967 3.561104 4.088622 4.087875 5.170024 4.090279 2.117716 1.376439 0.000000 4.087866 2.895891 2.168642 1.096754 2.158387 2.370909 3.048172 1.783577 3.038510 2.881645 4.056011 4.608640 0.000000 2.897967 3.148242 3.352009 2.209207 1.096664 4.072267 4.078256 2.834395 1.787933 2.096343 4.178220 4.017593 2.332841 0.000000 2.478862 3.425138 4.892030 5.622158 4.923408 5.311312 5.305004 6.566270 5.365587 3.491842 2.409206 1.409976 5.993732 5.313331 0.000000 3.535804 4.284913 5.679242 6.461718 5.906568 5.866526 6.208050 7.478411 6.503717 4.499482 3.159085 2.449878 6.642896 6.172302 1.401890 0.000000 3.189323 4.310545 5.736271 6.449929 5.607142 6.297565 5.941552 7.281995 5.799058 4.245646 3.398623 2.446142 6.982554 6.067713 1.403814 2.405120 0.000000 4.759727 5.618082 7.011476 7.832851 7.228195 7.188349 7.466436 8.834056 7.756344 5.813541 4.445384 3.728073 8.034625 7.482438 2.436356 1.392266 2.786546 0.000000 4.502348 5.639571 7.060727 7.822885 6.981048 7.550672 7.248495 8.667156 7.167985 5.616017 4.623603 3.725434 8.319195 7.391264 2.437949 2.788772 1.391069 2.425834 0.000000 5.132435 6.172322 7.599294 8.414886 7.674647 7.922993 7.908339 9.345938 8.025957 6.262892 5.031569 4.205570 8.764870 7.997598 2.795603 2.397597 2.396151 1.390966 1.391833 0.000000 5.634072 6.388734 7.725071 8.558194 8.035465 7.779428 8.239890 9.590581 8.644324 6.644949 5.210941 4.603665 8.654301 8.226557 3.420107 2.155606 3.875707 1.089175 3.414624 2.162872 0.000000 5.245988 6.421499 7.803148 8.541982 7.637938 8.366204 7.883836 9.315457 7.688819 6.336282 5.478436 4.600094 9.120623 8.080778 3.422262 3.877856 2.155530 3.414342 1.089109 2.163523 4.317065 0.000000 1.526113 3.708874 4.940677 4.728929 3.371826 5.685628 5.525313 5.556615 3.628649 2.607810 3.781445 2.616339 5.046692 3.254761 3.175154 4.093434 3.579615 5.090473 4.675452 5.314634 5.938081 5.300218 0.000000 2.350171 4.543731 5.900577 5.853105 4.552893 6.578333 6.460698 6.715309 4.796379 3.635749 4.300872 2.959066 6.143060 4.440791 2.951148 3.685333 3.146052 4.415753 3.962295 4.512867 5.243177 4.558386 1.208283 0.000000 2.343720 4.266145 5.260682 4.723359 3.210751 6.103690 5.793461 5.384292 3.220930 2.965112 4.632710 3.634148 5.071949 2.919679 4.326866 5.299939 4.595680 6.285395 5.690250 6.433509 7.136120 6.188422 1.209557 2.110369 0.000000 2.970326 4.432460 5.389041 4.900293 3.890007 5.803603 6.303990 5.830512 4.594098 3.516477 4.633528 3.793466 4.671967 3.222521 4.450644 4.751758 5.362624 5.820796 6.325123 6.507906 6.333085 7.146321 2.420297 2.886373 2.745661 0.000000 3.542334 5.310568 6.353623 5.854937 4.698935 6.829735 7.210737 6.740328 5.243413 4.309916 5.410618 4.381750 5.694916 4.014965 4.791900 5.062077 5.510579 5.941586 6.320921 6.497776 6.439713 7.058555 2.538954 2.651012 2.752402 1.090698 0.000000 3.317879 4.328728 5.278737 5.055191 4.390035 5.451267 6.275454 6.085312 5.279882 3.802026 4.324410 3.680598 4.674626 3.878501 4.245982 4.198320 5.400966 5.290474 6.288816 6.224239 5.633927 7.236170 3.257066 3.557083 3.891370 1.363613 2.137060 0.000000 3.962337 5.054045 6.106160 6.045157 5.394846 6.207366 7.079604 7.099575 6.259577 4.648099 4.797665 4.069194 5.675697 4.940803 4.289947 3.919350 5.431535 4.808197 6.106888 5.822664 4.984366 7.079633 3.807101 3.768327 4.581734 2.150597 2.502810 1.090971 0.000000 3.534325 3.718177 4.375474 4.234987 4.016029 4.327983 5.445006 5.276565 5.060424 3.539779 3.870384 3.713901 3.678276 3.641803 4.549283 4.513119 5.847523 5.754075 6.855685 6.798309 6.072882 7.850564 4.018956 4.564816 4.614299 2.453440 3.449173 1.459253 2.185876 0.000000 4.548397 4.448563 5.034690 5.159315 5.185487 4.720446 6.085827 6.192593 6.253507 4.593013 4.350267 4.373625 4.531855 4.916806 4.981061 4.589411 6.361406 5.708343 7.219469 6.923757 5.804417 8.275176 5.131634 5.498410 5.857024 3.597727 4.463677 2.331176 2.491804 1.344054 0.000000 3.406881 3.129576 3.465282 3.114511 3.110942 3.459752 4.557469 4.117413 4.200243 2.956432 3.668057 3.770116 2.471619 2.786091 4.891751 5.136567 6.123314 6.473278 7.284682 7.416952 6.914583 8.228131 4.101318 4.914398 4.492940 2.874961 3.962612 2.385916 3.308917 1.218148 2.239021 0.000000 5.262771 4.534961 4.759271 5.040205 5.478527 4.159858 5.771198 5.984382 6.570825 5.000389 4.528481 4.957537 4.327256 5.366058 5.680594 5.326225 7.077015 6.470092 7.985011 7.706388 6.543428 9.043780 6.117148 6.606453 6.803847 4.787721 5.742509 3.635132 3.896420 2.341778 1.412795 2.621954 0.000000 5.694216 4.864222 4.815671 4.834792 5.420371 4.188044 5.847761 5.669954 6.514915 5.234386 5.126074 5.599501 3.950867 5.212359 6.484533 6.273565 7.857872 7.471079 8.853495 8.667560 7.593552 9.890962 6.506888 7.133069 7.026258 5.016415 6.012264 4.022135 4.461277 2.643491 2.082354 2.571364 1.099808 0.000000 6.161098 5.460970 5.709106 6.098397 6.555978 5.025346 6.670896 7.026846 7.643385 6.001392 5.286381 5.713609 5.391449 6.449507 6.248480 5.671910 7.648868 6.661590 8.422781 7.976222 6.558890 9.502376 6.983467 7.348635 7.741517 5.606108 6.479737 4.347017 4.366808 3.234181 2.017680 3.690104 1.096190 1.799691 0.000000 4.850517 3.768387 3.939238 4.497983 5.064114 3.263164 4.879153 5.436166 6.117680 4.479798 3.717542 4.387723 3.948810 5.171830 5.168500 4.934996 6.534189 6.133342 7.492599 7.304420 6.308379 8.529036 5.929346 6.465410 6.661468 5.027296 6.023057 3.983973 4.327273 2.670023 2.075244 2.681416 1.101134 1.787259 1.797496 0.000000 3.000623 4.210340 4.939510 4.182974 3.143282 5.428292 5.839241 5.015316 3.824118 3.162658 4.711550 4.051769 3.946898 2.298879 4.967779 5.467059 5.838903 6.633399 6.938017 7.269950 7.217502 7.714250 2.596312 3.414218 2.528047 1.090845 1.861510 2.122763 3.102022 2.672179 3.973919 2.616836 4.953525 4.978760 5.891017 5.132290 0.000000 3.956636 4.247210 5.423695 6.149708 5.864852 5.335630 6.160896 7.225008 6.692669 4.611932 3.296246 3.007204 6.057342 5.994897 2.712687 1.726427 4.002767 2.688820 4.515087 3.980255 2.827125 5.604172 4.642102 4.491127 5.782351 4.441061 4.966564 3.456349 3.101881 3.435318 3.116038 4.224277 3.788694 4.809921 4.002510 3.547930 5.155525 0.000000 3.250509 4.302318 5.549557 6.126123 5.175623 6.337072 5.520690 6.759396 5.040296 4.046490 3.786900 3.008946 6.872686 5.773442 2.722210 4.008695 1.731109 4.516718 2.686973 3.980194 5.605727 2.822523 3.602505 3.494027 4.255814 5.839985 5.991494 6.193460 6.473344 6.576425 7.327317 6.567109 7.964368 8.588768 8.688482 7.345332 6.041877 5.429225 0.000000 6.835441 7.895819 9.307737 10.149582 9.394861 9.598510 9.581362 11.075991 9.714858 7.991172 6.731594 5.940960 10.491528 9.693782 4.530995 3.994913 3.993311 2.704370 2.704480 1.735409 2.860559 2.860254 6.880158 5.950768 7.953952 8.009013 7.871223 7.707695 7.164573 8.360014 8.374654 9.063363 9.169746 10.174297 9.313544 8.818763 8.839664 5.382398 5.379815 0.000000 C15H16BCl3N3O2(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 0 371.34939999999995 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,40,38,39,11,10,12;26,33,28,30,32,31/E:(4,5)(7,8)(14,15);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;1.3,3.3,4.3,5.1/rA:40nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHC3HC3HC3OO1CHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s26;s28;s28;s30;s30;s31;s33;s33;s33;s26;s16;s17;s20;/rC:.7878,1.2475,.7264;1.8366,1.2712,-1.229;3.0887,1.6267,-1.9565;4.0699,1.8915,-.786;3.2024,2.1856,.4615;3.4213,.8168,-2.6176;2.9201,2.5208,-2.5772;4.7669,2.711,-1.0019;3.0938,3.2605,.6758;1.9218,1.6284,.0801;.7051,.7129,-1.5119;.0563,.7,-.298;4.647,.9787,-.5945;3.5824,1.6819,1.3585;-1.2993,.3176,-.235;-1.6842,-1.0217,-.3882;-2.3074,1.2754,-.0425;-3.0222,-1.4024,-.3309;-3.6483,.9129,.0329;-3.9906,-.4286,-.1103;-3.2981,-2.4494,-.4493;-4.4134,1.6719,.1895;.4681,1.2872,2.2181;-.6122,.8835,2.5787;1.1333,2.0221,2.9112;1.8388,-.628,2.776;1.2665,-.6102,3.7043;1.7539,-1.6911,1.9263;1.0097,-2.4778,2.058;2.6166,-1.7768,.7525;2.4615,-2.9328,.0846;3.3942,-.9182,.3756;3.1819,-3.0583,-1.1242;4.2626,-2.9363,-.9605;2.9705,-4.0635,-1.5071;2.8501,-2.304,-1.8546;2.6949,.0446,2.7062;-.486,-2.237,-.6488;-1.9014,2.954,.0768;-5.6603,-.8934,-.0233; 0.3063505 0.1437340 0.1164494 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1114 1113 1113 1114 1114 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -2300.81009854019 -2300.95322046235 -0.143121922156 -2301.39471933723 -0.441498874884 -2301.39573787415 -0.001018536920 -2301.39585598903 -0.000118114880 -2301.39587550491 -0.000019515880 -2301.39587845636 -0.000002951448 -2301.39587953632 -0.000001079961 -2301.39588000576 -0.000000469441 -2301.39588028266 -0.000000276895 -2301.39588038087 -0.000000098214 -2301.39588039438 -0.000000013515 -2301.39588039721 -0.000000002827 -2301.39588039797 -0.000000000759 -2301.39588039824 -0.000000000275 -2301.39588039838 -0.000000000131 -2301.39588040 16 0.7731 2.294711777358e+03 -1.068737486145e+04 3.461113160358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143100024 LenY= 3141799284 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. 0.7731 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C H C O O C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 1 13 17 17 13 1 1 1 1 35 35 35 -0.02047 -0.00543 0.00058 -0.00030 -0.00290 -0.00054 -0.00090 -0.00003 0.00202 0.01377 0.00645 0.01528 0.00001 0.00139 -0.00433 0.00695 0.00292 -0.00056 0.00057 0.00072 0.00010 0.00011 0.02048 -0.00623 -0.00681 -0.01459 0.00396 0.01542 -0.00428 -0.01304 0.00142 0.00753 -0.00078 0.00056 -0.00001 0.00077 0.00534 0.00199 0.00751 0.00017 -23.01314 -6.10394 0.65030 -0.33390 -3.25737 -2.43371 -4.00877 -0.11266 9.03003 4.44862 2.08357 4.93754 0.02520 6.19094 -4.86883 7.80790 3.27921 -0.62871 0.63564 0.81296 0.45139 0.50095 29.37913 -27.84186 -30.44937 -16.39883 17.70449 17.33675 -19.14430 -14.66111 -0.86204 -4.56311 -0.87836 2.49131 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-0.1502 -0.1484 -0.14 0.2885 -5.725 -5.4 11.126 -2.043 -1.927 3.97 -1.91 -1.801 3.711 12 N 14 0.4043 0.1901 0.8946 -0.3047 0.9503 -0.0643 0.8624 0.2466 -0.4422 -0.002 -9.0E-4 0.0028 -1.048 -0.467 1.515 -0.374 -0.167 0.541 -0.349 -0.156 0.505 13 H 1 0.0689 -0.3933 0.9168 -0.2969 0.8693 0.3952 0.9524 0.2994 0.0569 -0.0029 -0.0024 0.0052 -1.527 -1.264 2.791 -0.545 -0.451 0.996 -0.509 -0.422 0.931 14 H 1 0.1012 -0.3621 0.9266 -0.4053 0.8356 0.3708 0.9085 0.4131 0.0622 -0.0086 -2.0E-4 0.0088 -1.149 -0.033 1.182 -0.41 -0.012 0.422 -0.383 -0.011 0.394 15 C 13 -0.644 0.7567 0.1126 0.6128 0.5983 -0.5162 0.458 0.2634 0.849 -0.0081 -0.0049 0.013 -1.083 -0.661 1.744 -0.386 -0.236 0.622 -0.361 -0.221 0.582 16 C 13 0.2507 0.9543 -0.1629 0.9287 -0.1896 0.3187 -0.2732 0.2312 0.9338 -0.0081 -8.0E-4 0.0089 -1.093 -0.104 1.197 -0.39 -0.037 0.427 -0.365 -0.035 0.399 17 C 13 0.0052 -0.1818 0.9833 -0.4118 0.8957 0.1678 0.9112 0.4058 0.0703 -0.006 0.0014 0.0046 -0.807 0.191 0.615 -0.288 0.068 0.22 -0.269 0.064 0.205 18 C 13 -0.1097 -0.1555 0.9817 -0.1831 0.9739 0.1338 0.977 0.1651 0.1353 -0.0062 9.0E-4 0.0053 -0.831 0.121 0.71 -0.297 0.043 0.253 -0.277 0.04 0.237 19 C 13 -0.2772 0.9421 0.1888 0.9491 0.2991 -0.0987 0.1494 -0.1518 0.977 -0.006 -0.0035 0.0095 -0.808 -0.469 1.277 -0.288 -0.167 0.456 -0.269 -0.157 0.426 20 C 13 -0.1276 -0.2853 0.9499 -0.4648 0.8633 0.1968 0.8762 0.4164 0.2428 -9.0E-4 -5.0E-4 0.0014 -0.461 -0.288 0.749 -0.165 -0.103 0.267 -0.154 -0.096 0.25 21 H 1 -0.1601 0.0463 0.986 0.0332 0.9986 -0.0415 0.9865 -0.026 0.1614 -9.0E-4 -7.0E-4 0.0016 -0.463 -0.37 0.833 -0.165 -0.132 0.297 -0.154 -0.123 0.278 22 H 1 0.8242 0.5417 0.165 -0.2392 0.0689 0.9685 -0.5133 0.8377 -0.1864 -0.1224 -0.1137 0.2362 -20.964 -19.474 40.438 -7.48 -6.949 14.429 -6.993 -6.496 13.489 23 B 11 0.2738 0.3869 0.8805 -0.3167 0.9007 -0.2974 0.9082 0.1974 -0.3691 -0.021 8.0E-4 0.0202 -11.19 0.434 10.756 -3.993 0.155 3.838 -3.733 0.145 3.588 24 H 1 -0.6883 -0.2215 0.6908 -0.6091 0.6937 -0.3844 0.394 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CECILIA 2025-06-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2301.3958804 S2=0.773057 S2-1=0. S2A=0.750222 RMSD=8.777e-09 Dipole=0.6768529,0.6570089,-0.8420634 Quadrupole=3.7412977,3.2188567,-6.9601543,6.9894853,-4.3418855,0.3835653 PG=C01 [X(C15H16B1Cl3N3O2)] 0 0.7373266068 1.1304893313 0.9214639846 0 1.7484288484 1.5965810301 -0.9980847038 0 2.9521424183 2.1874234687 -1.6502179691 0 3.9245325536 2.3271098067 -0.4511848369 0 3.0545044266 2.3149092462 0.8287790321 0 3.3447068264 1.5416184105 -2.4453608833 0 2.6947707642 3.1588610312 -2.1011078058 0 4.5424958857 3.2315117883 -0.5170333853 0 2.8542961471 3.3202054608 1.2317323025 0 1.8225160995 1.7211847914 0.3538040497 0 0.6665270355 0.9976780021 -1.3763833557 0 0.0410946281 0.7104270888 -0.1843660935 0 4.5834713496 1.450738388 -0.4258528877 0 3.4920804443 1.6959631193 1.621310355 0 -1.2740443535 0.2020955371 -0.1908440923 0 -1.5408335743 -1.117698971 -0.5810499735 0 -2.3599983521 1.0153500825 0.1697307069 0 -2.8385933115 -1.6217694545 -0.5927577307 0 -3.6619764545 0.5256124913 0.1789035059 0 -3.8860436421 -0.7942670204 -0.2017681457 0 -3.0222610852 -2.6514904682 -0.8964741899 0 -4.4889140468 1.1724359881 0.468649815 0 0.43939383 0.8749520129 2.3962379557 0 -0.5948399587 0.3177326712 2.6787525595 0 1.0477391596 1.5317200592 3.2096253576 0 1.9836426334 -0.9771890114 2.6028988981 0 1.42696164 -1.1767802889 3.5193549797 0 1.9798776557 -1.8753163754 1.5768418996 0 1.310663843 -2.7368533121 1.5657163808 0 2.8277944721 -1.6724354951 0.4066731436 0 2.7652966529 -2.7002819853 -0.4571020535 0 3.5199053552 -0.6938364505 0.1893931301 0 3.4745201831 -2.5430554974 -1.6688245099 0 4.542579653 -2.3550621696 -1.485832206 0 3.3471052534 -3.4789030521 -2.225231067 0 3.0653156443 -1.703842628 -2.2525783985 0 2.7753127804 -0.2284993548 2.6545245755 0 -0.2437450057 -2.1539981911 -1.0545432966 0 -2.102881697 2.6755761872 0.5871967999 0 -5.5062753088 -1.415948267 -0.1994058473