Gaussian 16 GINC-C0179 OSASU81 Checking optimization ES64L-G16RevC.02 12-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) scf=xqc 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7456,-1.4899,-.5215;3.7145,-1.1391,-1.2765;3.7914,-.6615,-2.2424;2.5259,-1.4392,-.7218;2.8067,-2.0155,.4844;2.0283,-2.3547,1.149;4.1723,-2.0449,.593;4.7713,-2.4351,1.4022;-.4259,-1.8895,.0536;-1.0944,-2.303,.7023;-2.3983,-1.7456,.3681;-1.096,-3.2976,.5013;-3.4607,-2.1929,1.3362;-2.7318,-1.9804,-.6522;-2.32,-.6574,.4249;-3.5696,-3.285,1.3053;-4.6742,-1.5526,.9625;-3.1724,-1.9254,2.3602;-5.3629,-1.8386,1.5711;.1605,-.5224,-1.5337;.378,.8034,-1.2386;.2938,1.0124,.2731;-.3581,1.4632,-1.7307;1.3634,1.167,-1.5934;.9069,2.2964,.8052;-.7429,1.0149,.6099;.8166,.2069,.7889;.5403,2.4302,2.2442;2.3948,2.2464,.6948;.3859,3.4752,.0563;-.5404,2.5065,2.3227;1.0097,3.3245,2.6448;.8935,1.5508,2.7756;2.6779,2.1757,-.3502;2.8036,3.156,1.1257;2.7545,1.3783,1.2407;-.6997,3.4666,.1039;.719,3.419,-.9753;.7736,4.3783,.5195;-3.2116,1.0662,-1.4502;-3.1677,1.7976,-.5511;-3.2603,.3448,-2.3546;1.4395,-1.1232,-1.1284; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1752336/Gau-1027199.inp" -scrdir="/tmp/slurmtmp.1752336/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m0 1/5=1,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=4,74=-53,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 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=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 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 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 15 15 17 20 20 21 21 21 22 22 22 25 25 25 26 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 43 6 7 8 10 20 11 12 13 14 15 16 17 18 40 41 19 21 43 22 23 24 25 26 27 28 29 30 41 31 32 33 34 35 36 37 38 39 41 42 1.3253 1.3708 1.0802 1.3455 1.366 1.2022 1.0782 1.3702 1.0798 1.0192 2.1754 1.4569 1.0147 1.5053 1.0988 1.0925 1.0979 1.422 1.097 2.6985 2.7745 0.9626 1.3755 1.4701 1.5284 1.1042 1.1087 1.5191 1.09 1.09 1.491 1.4929 1.4906 2.8 1.0862 1.0865 1.0864 1.0849 1.0863 1.0868 1.0867 1.0855 1.0864 1.1598 1.158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 1 1 3 2 2 5 4 4 6 1 1 5 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 11 11 13 9 9 21 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 22 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 15 15 26 1 2 2 2 4 4 4 5 5 5 7 7 7 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 41 41 7 3 4 4 5 43 43 6 7 7 5 8 8 20 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 40 41 19 21 43 43 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 41 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 42 26 40 104.1763 124.8176 113.1657 122.0167 106.0575 126.8794 126.5319 121.9153 106.4938 131.5899 110.1039 121.571 128.3243 153.6689 106.6023 105.8232 109.1581 111.7424 113.7601 107.7587 108.6308 108.2479 106.4313 110.3354 107.4258 110.0246 110.8456 107.1462 111.0876 125.197 147.2598 108.098 119.4611 77.0868 101.3737 109.5892 112.0227 112.8352 108.8004 108.6976 104.7076 116.0931 110.9942 109.9094 105.884 105.3827 108.1587 108.3437 110.3684 110.575 108.6278 109.1469 109.7331 134.1189 108.6995 108.8741 108.6353 110.2 110.18 110.2079 109.4782 108.5212 108.6281 109.7816 110.2101 110.1874 108.7151 109.2198 108.5713 110.3506 110.1458 109.8007 99.1278 48.8689 100.2514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 41 4 41 4 40 43 40 43 42 20 42 20 1 12 1 12 -1 -1 -2 -2 180.3941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.8169 180.4467 171.7194 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 2 2 1 1 3 3 2 2 43 43 2 2 5 5 4 4 6 6 20 20 10 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 10 10 13 13 14 14 11 16 18 11 11 40 9 9 9 43 43 43 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 21 25 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 22 22 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 2 2 7 7 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 10 10 20 20 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 40 41 42 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 41 3 4 5 8 5 43 5 43 6 7 6 7 9 21 9 21 1 8 1 8 11 12 21 43 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 40 41 40 41 40 41 19 19 19 42 26 41 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 41 41 41 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 40 179.7604 -0.3245 -0.0232 179.7003 0.5421 172.5727 -179.5402 -7.5095 179.8222 -0.5175 7.7554 -172.5843 176.1981 -65.1096 -20.7832 97.9092 0.3436 -179.3561 179.9581 0.2584 6.0809 122.2129 77.6639 173.5679 -175.182 61.3583 -56.3852 70.9395 -52.5202 -170.2638 -61.6122 177.4516 56.4033 64.7015 -56.2348 -177.283 179.882 58.9458 -62.1025 132.2947 147.8605 -106.6971 -91.1313 9.9146 25.4805 179.4853 58.8708 -60.1375 -20.5071 -151.6505 -0.0268 6.2165 -114.6434 127.4855 -75.2623 163.8778 46.0067 162.3264 -76.719 42.8858 -74.8814 46.0732 165.678 38.594 159.5486 -80.8466 171.0179 -70.1618 51.4434 47.3671 166.1874 -72.2074 -67.1112 51.7091 173.3143 -31.1526 95.646 -151.7983 -62.3176 177.6182 57.5824 177.7669 57.7026 -62.3332 58.1498 -61.9145 178.0497 62.8565 -177.3367 -57.5358 -178.4965 -58.6896 61.1113 -59.2461 60.5608 -179.6383 55.101 -65.3604 174.9315 -63.9884 175.5502 55.842 177.0803 56.6189 -63.0892 120.4487 62.2626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 828 A 733 A 1161 828 1540.5980757164 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 59 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03924 0.00025 0.00081 0.00109 0.00179 0.00228 0.00232 0.00301 0.00331 0.00350 0.00401 0.00470 0.00491 0.00512 0.00706 0.00792 0.01090 0.01174 0.01203 0.01385 0.01971 0.01989 0.02383 0.02560 0.02865 0.03077 0.03271 0.03448 0.03673 0.03983 0.04234 0.04451 0.04574 0.04587 0.04614 0.04617 0.04678 0.04710 0.04795 0.04929 0.05106 0.05160 0.05359 0.05552 0.05578 0.05790 0.06368 0.06491 0.06800 0.06955 0.08232 0.08614 0.08912 0.09793 0.09872 0.10384 0.10580 0.10764 0.11073 0.11612 0.12028 0.12436 0.12597 0.12738 0.13539 0.13610 0.14063 0.14500 0.15556 0.15769 0.16205 0.16391 0.16775 0.16839 0.17310 0.17465 0.17861 0.19358 0.19683 0.20718 0.21921 0.22607 0.24199 0.24594 0.25025 0.27748 0.29614 0.29877 0.30061 0.30482 0.30731 0.31172 0.31969 0.32193 0.32583 0.34099 0.34139 0.34500 0.34949 0.34980 0.35214 0.35311 0.35352 0.35384 0.35449 0.35525 0.35632 0.35721 0.35892 0.36523 0.36936 0.37228 0.38604 0.40145 0.40972 0.41953 0.43969 0.45002 0.46714 0.52395 0.55730 0.95782 1.16117 9.336077050e-12 -1.64745342e-08 Linear search 1 2 0.00041705 0.00000016 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.50758 2.59015 2.04244 2.54199 2.58172 2.22567 2.03946 2.59082 2.04093 1.92534 3.97555 2.75380 1.91389 2.84941 2.07514 2.06562 2.07394 2.68774 2.07487 5.37304 6.33739 1.81960 2.60488 2.53261 2.89140 2.08314 2.09275 2.86930 2.06087 2.05888 2.81813 2.82139 2.81663 5.68590 2.05231 2.05333 2.05287 2.05002 2.05259 2.05373 2.05268 2.05133 2.05304 2.19122 2.18974 1.81465 2.17226 1.98287 2.12805 1.84233 2.23163 2.19769 2.12346 1.86568 2.29403 1.91920 2.12199 2.24198 2.66787 1.87666 1.87183 1.92016 1.93766 1.98777 1.88734 1.90306 1.89814 1.84588 1.92558 1.88695 1.91238 1.93361 1.86771 1.93791 2.20554 1.97149 1.88505 1.99941 1.56992 1.81511 1.92433 1.94876 1.95922 1.89606 1.89674 1.83550 2.01941 1.94435 1.92196 1.84854 1.83808 1.88383 1.89243 1.92724 1.93177 1.89301 1.90548 1.91324 2.63185 1.89902 1.89871 1.89670 1.92389 1.92178 1.92319 1.91139 1.89164 1.89571 1.91593 1.92537 1.92333 1.89997 1.90574 1.89496 1.92627 1.92009 1.91637 1.31387 0.73733 1.35659 3.14085 3.16537 3.17574 3.02451 3.13720 -0.00512 -0.00057 3.13620 0.00871 2.99371 -3.13359 -0.14859 3.13909 -0.00843 0.15012 -2.99740 3.09708 -1.17673 -0.31866 1.69072 0.00575 -3.13059 3.14061 0.00427 0.61779 2.68229 0.70946 2.54903 -2.73944 1.38772 -0.65848 1.51070 -0.64533 -2.69153 -1.10098 3.06525 0.95101 1.10280 -1.01415 -3.12839 3.10773 0.99078 -1.12346 -2.17682 -1.89338 -0.07104 0.21240 1.97075 2.25419 3.09823 0.98627 -1.08663 -2.28196 1.90917 0.01299 0.41354 -1.69596 2.53095 -1.27042 2.90327 0.84699 2.75743 -1.41336 0.67625 -1.38502 0.72738 2.81699 0.60323 2.71563 -1.47795 2.98607 -1.22538 0.89644 0.82284 2.89457 -1.26679 -1.17051 0.90123 3.02305 -1.63435 0.57516 2.53678 -1.08127 3.10553 1.01137 3.10866 1.01228 -1.08188 1.02474 -1.07164 3.11738 1.10546 -3.08791 -0.99827 -3.10635 -1.01654 1.07311 -1.02729 1.06252 -3.13103 0.97610 -1.12793 3.06624 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0.00012 -0.00001 0.00012 0.00001 0.00001 -0.00012 -0.00012 -0.00045 -0.00040 -0.00023 -0.00018 -0.00001 -0.00000 -0.00001 -0.00001 0.00010 0.00007 0.00001 0.00009 -0.00056 -0.00057 -0.00053 -0.00053 -0.00054 -0.00050 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00032 0.00012 -0.00033 0.00011 -0.00031 0.00013 0.00010 0.00010 0.00010 0.00100 0.00005 0.00001 0.00013 0.00013 0.00013 0.00012 0.00012 0.00011 0.00015 0.00017 0.00017 0.00016 0.00018 0.00018 0.00015 0.00017 0.00017 -0.00024 -0.00023 -0.00023 -0.00027 -0.00027 -0.00027 -0.00026 -0.00025 -0.00025 0.00101 0.00102 0.00101 -0.00013 -0.00014 -0.00014 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00026 -0.00026 -0.00026 -0.00026 -0.00026 -0.00026 -0.00027 -0.00026 -0.00026 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00011 -0.00010 -0.00011 -0.00011 -0.00120 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00015 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00124 -0.00236 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00033 -0.00004 -0.00000 -0.00001 -0.00000 0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00021 0.00028 -0.00001 0.00005 -0.00004 0.00009 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00023 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00068 0.00021 0.00085 0.00001 -0.00007 0.00002 0.00007 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00012 -0.00001 0.00012 0.00001 0.00001 -0.00012 -0.00012 -0.00045 -0.00040 -0.00023 -0.00018 -0.00001 -0.00000 -0.00001 -0.00001 0.00010 0.00007 0.00001 0.00009 -0.00056 -0.00057 -0.00053 -0.00053 -0.00054 -0.00050 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00032 0.00012 -0.00033 0.00011 -0.00031 0.00013 0.00010 0.00010 0.00010 0.00100 0.00005 0.00001 0.00013 0.00013 0.00013 0.00012 0.00012 0.00011 0.00015 0.00017 0.00017 0.00016 0.00018 0.00018 0.00015 0.00017 0.00017 -0.00024 -0.00023 -0.00023 -0.00027 -0.00027 -0.00027 -0.00026 -0.00025 -0.00025 0.00101 0.00102 0.00101 -0.00013 -0.00014 -0.00014 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00026 -0.00026 -0.00026 -0.00026 -0.00026 -0.00026 -0.00027 -0.00026 -0.00026 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00011 -0.00010 -0.00011 -0.00011 -0.00120 -0.00102 2.50758 2.59015 2.04244 2.54198 2.58172 2.22567 2.03946 2.59082 2.04093 1.92534 3.97570 2.75379 1.91390 2.84940 2.07515 2.06563 2.07394 2.68774 2.07487 5.37180 6.33504 1.81960 2.60488 2.53261 2.89139 2.08315 2.09275 2.86931 2.06088 2.05889 2.81812 2.82138 2.81663 5.68454 2.05231 2.05333 2.05287 2.05003 2.05259 2.05372 2.05268 2.05133 2.05304 2.19122 2.18974 1.81465 2.17226 1.98287 2.12805 1.84233 2.23167 2.19767 2.12346 1.86568 2.29403 1.91920 2.12199 2.24198 2.66755 1.87662 1.87183 1.92014 1.93765 1.98778 1.88729 1.90307 1.89818 1.84587 1.92558 1.88695 1.91238 1.93360 1.86772 1.93791 2.20574 1.97177 1.88503 1.99946 1.56988 1.81519 1.92434 1.94877 1.95922 1.89605 1.89673 1.83550 2.01940 1.94438 1.92196 1.84854 1.83807 1.88382 1.89244 1.92723 1.93178 1.89302 1.90547 1.91324 2.63162 1.89902 1.89871 1.89670 1.92389 1.92178 1.92319 1.91139 1.89165 1.89570 1.91594 1.92537 1.92333 1.89996 1.90575 1.89495 1.92628 1.92009 1.91638 1.31455 0.73755 1.35744 3.14086 3.16531 3.17576 3.02459 3.13721 -0.00512 -0.00057 3.13619 0.00870 2.99383 -3.13360 -0.14847 3.13910 -0.00842 0.15000 -2.99753 3.09663 -1.17713 -0.31889 1.69054 0.00574 -3.13060 3.14060 0.00426 0.61789 2.68236 0.70947 2.54912 -2.73999 1.38716 -0.65901 1.51017 -0.64586 -2.69203 -1.10105 3.06520 0.95095 1.10276 -1.01418 -3.12843 3.10770 0.99076 -1.12349 -2.17714 -1.89327 -0.07137 0.21251 1.97044 2.25432 3.09833 0.98637 -1.08653 -2.28096 1.90922 0.01299 0.41367 -1.69583 2.53108 -1.27030 2.90339 0.84711 2.75758 -1.41319 0.67643 -1.38486 0.72755 2.81717 0.60338 2.71579 -1.47778 2.98583 -1.22562 0.89621 0.82257 2.89430 -1.26706 -1.17076 0.90097 3.02280 -1.63334 0.57618 2.53779 -1.08141 3.10540 1.01124 3.10854 1.01216 -1.08200 1.02461 -1.07177 3.11726 1.10520 -3.08817 -0.99853 -3.10661 -1.01679 1.07285 -1.02756 1.06225 -3.13129 0.97601 -1.12803 3.06614 -1.10577 3.07337 0.98435 3.10605 1.00201 -1.08700 2.36098 1.48820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001492 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.232403e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 15 15 17 20 20 21 21 21 22 22 22 25 25 25 26 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 43 6 7 8 10 20 11 12 13 14 15 16 17 18 40 41 19 21 43 22 23 24 25 26 27 28 29 30 41 31 32 33 34 35 36 37 38 39 41 42 1.327 1.3706 1.0808 1.3452 1.3662 1.1778 1.0792 1.371 1.08 1.0188 2.1038 1.4573 1.0128 1.5078 1.0981 1.0931 1.0975 1.4223 1.098 2.8433 3.3536 0.9629 1.3784 1.3402 1.5301 1.1024 1.1074 1.5184 1.0906 1.0895 1.4913 1.493 1.4905 3.0088 1.086 1.0866 1.0863 1.0848 1.0862 1.0868 1.0862 1.0855 1.0864 1.1595 1.1588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 1 1 3 2 2 5 4 4 6 1 1 5 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 11 11 13 9 9 21 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 22 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 15 15 26 1 2 2 2 4 4 4 5 5 5 7 7 7 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 41 41 7 3 4 4 5 43 43 6 7 7 5 8 8 20 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 40 41 19 21 43 43 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 41 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 42 26 40 103.972 124.4614 113.6103 121.9282 105.5576 127.8632 125.9181 121.6655 106.8954 131.438 109.9622 121.5812 128.456 152.8579 107.5244 107.2481 110.0168 111.0196 113.8908 108.1364 109.0374 108.7552 105.7611 110.3278 108.114 109.5712 110.7879 107.0121 111.0339 126.368 112.958 108.0051 114.5576 89.9499 103.9981 110.256 111.6559 112.2552 108.6363 108.675 105.1665 115.7036 111.4032 110.1203 105.9137 105.3143 107.9357 108.4284 110.423 110.6823 108.4617 109.1761 109.6205 150.794 108.806 108.7881 108.673 110.2308 110.11 110.1905 109.5144 108.3829 108.6161 109.775 110.3155 110.1989 108.8605 109.191 108.5732 110.3674 110.013 109.8002 75.2794 42.246 77.727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 41 4 41 40 43 40 42 20 42 1 12 1 -1 -1 -2 179.9574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3626 181.9563 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 7 7 2 2 1 1 3 3 2 2 43 43 2 2 5 5 4 4 6 6 20 20 10 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 10 10 13 13 14 14 11 16 18 11 11 40 9 9 9 43 43 43 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 21 25 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 22 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 2 2 7 7 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 10 10 20 20 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 40 41 42 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 3 4 5 8 5 43 5 43 6 7 6 7 9 21 9 21 1 8 1 8 11 12 21 43 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 40 41 40 41 40 41 19 19 19 42 26 41 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 41 41 41 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 179.7486 -0.2935 -0.0325 179.6907 0.4991 171.5271 -179.5417 -8.5138 179.8566 -0.4831 8.6011 -171.7386 177.4495 -67.4218 -18.2577 96.8709 0.3292 -179.3698 179.9435 0.2446 35.3965 153.6839 40.649 146.0485 -156.9582 79.5107 -37.7281 86.5566 -36.9744 -154.2133 -63.0818 175.626 54.4889 63.186 -58.1063 -179.2434 178.0598 56.7676 -64.3695 -124.7224 -108.4828 -4.0701 12.1695 112.9157 129.1553 177.5155 56.5089 -62.2594 -130.7469 109.3872 0.7441 23.6942 -97.1712 145.0129 -72.7895 166.345 48.5291 157.9892 -80.9794 38.7465 -79.3557 41.6757 161.4016 34.5625 155.5939 -84.6801 171.0892 -70.2093 51.3622 47.1451 165.8466 -72.5818 -67.0651 51.6364 173.2079 -93.6411 32.9543 145.347 -61.9524 177.934 57.9474 178.1133 57.9996 -61.987 58.7131 -61.4006 178.6128 63.3383 -176.9245 -57.1967 -177.9805 -58.2432 61.4845 -58.8596 60.8776 -179.3946 55.9265 -64.6259 175.6824 -63.3506 176.097 56.4053 177.9695 57.4172 -62.2745 135.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.325311 0.000000 2.134984 1.080224 0.000000 2.229345 1.345544 2.125689 0.000000 2.246742 2.166351 3.199749 1.365953 0.000000 3.304927 3.194392 4.180564 2.141423 1.078240 0.000000 1.370791 2.127292 3.177808 2.192294 1.370235 2.236421 0.000000 2.143548 3.157881 4.169997 3.247321 2.208701 2.755838 1.079758 0.000000 5.218750 4.413038 4.956326 3.084975 3.263565 2.727559 4.632299 5.396994 0.000000 6.022035 5.328747 5.936065 3.985057 3.917676 3.154903 5.274087 5.908779 1.019186 0.000000 7.203656 6.359116 6.804574 5.052657 5.213233 4.536048 6.581206 7.276550 2.002480 1.456930 0.000000 6.199880 5.564173 6.193818 4.250580 4.107856 3.327114 5.415885 5.998370 1.622418 1.014665 2.030387 0.000000 8.443324 7.708431 8.230708 6.375172 6.327476 5.494612 7.670496 8.235875 3.308649 2.452237 1.505321 2.740319 0.000000 7.494645 6.530813 6.842516 5.285914 5.653981 5.103266 7.015748 7.792571 2.413214 2.149446 1.098830 2.396191 2.128445 0.000000 7.177163 6.288190 6.668087 5.040697 5.303793 4.723645 6.640966 7.375763 2.289850 2.070559 1.092515 2.911138 2.118847 1.755042 0.000000 8.700778 8.020516 8.582177 6.683669 6.553046 5.676863 7.872856 8.384689 3.660227 2.730326 2.149447 2.601071 1.097924 2.497222 3.039909 0.000000 9.536201 8.692136 9.095665 7.395306 7.510362 6.752891 8.867815 9.496823 4.357442 3.666843 2.360115 4.007633 1.422000 2.561850 2.575401 2.082945 0.000000 8.437438 7.827762 8.442557 6.496645 6.267094 5.357168 7.555257 8.017555 3.586826 2.685069 2.144820 3.106468 1.096982 3.045030 2.465778 1.766055 2.085172 0.000000 10.328786 9.539244 9.986488 8.224982 8.243431 7.421250 9.587429 10.153195 5.165229 4.380752 3.200769 4.634663 1.949132 3.447651 3.459555 2.319195 0.962603 2.329897 0.000000 4.794180 3.616236 3.702047 2.663624 3.647493 3.747416 4.789077 5.791175 2.175382 3.121729 3.414732 3.663575 4.913230 3.356777 3.163384 5.441118 5.537695 5.314087 6.471489 0.000000 4.984915 3.860893 3.847665 3.147964 4.100369 4.289262 5.085653 6.063246 3.093126 3.947768 4.097139 4.692308 5.508442 4.214702 3.490015 6.226554 5.993322 5.744886 6.916114 1.375456 0.000000 5.168306 4.327935 4.621949 3.461552 3.940437 3.887559 4.948902 5.762670 2.997831 3.619866 3.855263 4.534266 5.049823 4.355129 3.105336 5.870196 5.633433 5.000201 6.466192 2.374363 1.528414 0.000000 6.019190 4.854256 4.689810 4.214168 5.198401 5.344531 6.183067 7.163977 3.798518 4.543817 4.343249 5.309571 5.692020 4.319232 3.604515 6.486659 5.914130 6.011573 6.844856 2.061611 1.104231 2.154806 0.000000 4.432524 3.308461 3.107987 2.983876 4.065527 4.512823 4.794410 5.793333 3.905969 4.832456 5.146025 5.510846 6.568418 5.250031 4.579263 7.249707 7.098013 6.765263 8.018217 2.074785 1.108703 2.156788 1.752198 0.000000 5.552631 4.900865 5.133891 4.348267 4.722719 4.796692 5.436375 6.138193 4.456716 5.016972 5.239526 5.949450 6.285808 5.801234 4.391093 7.172208 6.781413 6.073098 7.549481 3.737980 2.585716 1.519055 2.953762 2.690164 0.000000 6.138183 5.297708 5.612914 4.298902 4.668811 4.395922 5.789711 6.552596 2.974060 3.337752 3.227862 4.328249 4.266630 3.810528 2.306054 5.192591 4.708674 4.196672 5.514628 2.788149 2.172080 1.090011 2.413931 3.051876 2.098095 0.000000 4.475875 3.804624 4.334952 2.813105 2.998693 2.856577 4.045917 4.795466 2.545473 3.155857 3.784861 4.002809 4.935033 4.410477 3.273791 5.630231 5.768457 4.788417 6.556130 2.521211 2.158413 1.089987 3.050580 2.625995 2.091418 1.765428 0.000000 6.379699 5.933849 6.344861 5.264210 5.291222 5.129186 5.995284 6.502423 4.938794 5.239553 5.439893 6.206640 6.181089 6.208793 4.585209 7.101845 6.685559 5.724455 7.315985 4.809803 3.847487 2.440546 4.188300 4.123147 1.491011 2.514131 2.671542 0.000000 4.578790 4.133898 4.362667 3.950656 4.286917 4.637997 4.645953 5.297648 5.047096 5.733426 6.246360 6.554320 7.376083 6.779553 5.543847 8.157449 8.029654 7.153514 8.811241 4.198128 3.144518 2.472828 3.751602 2.732107 1.492891 3.371804 2.580510 2.423601 0.000000 6.632755 5.843621 5.830412 5.416355 6.015929 6.154660 6.715388 7.481704 5.425784 5.999753 5.925043 6.947315 6.968677 6.323418 4.953399 7.931385 7.190614 6.865649 7.973720 4.308086 2.969153 2.474081 2.791941 3.000812 1.490639 2.762961 3.376958 2.429625 2.439971 0.000000 7.211274 6.659474 7.045580 5.851478 5.918657 5.622034 6.776130 7.313102 4.948409 5.105343 5.035186 6.108520 5.620199 5.812481 4.096211 6.614624 5.951099 5.154772 6.534680 4.953475 4.053047 2.670057 4.189435 4.555700 2.107480 2.280334 3.079309 1.086221 3.366482 2.633029 0.000000 6.867350 6.528101 6.892753 6.027073 6.034196 5.960534 6.560600 6.990486 5.996713 6.314216 6.519485 7.271877 7.220733 7.280851 5.645345 8.151659 7.676143 6.718110 8.271668 5.742738 4.672924 3.388706 4.947715 4.768860 2.109937 3.542162 3.633293 1.086545 2.623642 2.666888 1.781999 0.000000 5.912378 5.622619 6.202637 4.882341 4.650660 4.380288 5.333232 5.728179 4.581034 4.806498 5.243897 5.712928 5.920026 6.112467 4.552831 6.742857 6.627052 5.365505 7.216745 4.837926 4.115675 2.629124 4.677690 4.410964 2.106823 2.766857 2.399842 1.086435 2.658579 3.369839 1.781691 1.782259 0.000000 4.212091 3.594564 3.587502 3.637189 4.275454 4.816062 4.575655 5.358499 5.130529 5.949537 6.454471 6.702550 7.720819 6.828527 5.797040 8.461163 8.347226 7.641465 9.190226 3.875254 2.821730 2.724972 3.410329 2.071418 2.117966 3.737727 2.939000 3.371152 1.084875 2.665896 4.196488 3.615548 3.653115 0.000000 5.298021 5.004835 5.185813 4.960489 5.211120 5.565045 5.404306 5.933769 6.085706 6.721202 7.187438 7.566065 8.239953 7.757811 6.425245 9.062920 8.838257 7.940918 9.583115 5.252466 4.124109 3.408942 4.584769 3.663773 2.106939 4.174661 3.571897 2.626851 1.086339 2.662810 3.610620 2.356718 2.991255 1.776178 0.000000 3.911021 3.687150 4.167416 3.441197 3.477391 3.804054 3.761310 4.316902 4.711930 5.353106 6.088626 6.102168 7.168790 6.705451 5.528082 7.857783 7.990804 6.877253 8.737846 4.247162 3.482144 2.669292 4.303987 3.164124 2.108631 3.572341 2.309016 2.648807 1.086784 3.377929 3.646900 2.967083 2.418537 1.781200 1.782155 0.000000 7.389802 6.527074 6.535728 5.929010 6.518624 6.513209 7.372353 8.151561 5.363301 5.814004 5.488367 6.787437 6.416535 5.862648 4.442482 7.433974 6.459600 6.346624 7.214116 4.396966 3.171221 2.653074 2.737846 3.524947 2.107676 2.503772 3.659733 2.681957 3.378462 1.086656 2.422843 3.065706 3.653298 3.644211 3.662408 4.193435 0.000000 6.365241 5.462549 5.262607 5.189510 6.001853 6.289856 6.651192 7.506277 5.527103 6.232496 6.180203 7.112422 7.369260 6.415993 5.273757 8.278672 7.586692 7.404836 8.433008 4.019664 2.650850 2.744229 2.357023 2.422499 2.113211 3.229458 3.665890 3.372689 2.640525 1.085507 3.646261 3.633000 4.194036 2.402816 2.971296 3.635707 1.783135 0.000000 7.162150 6.505098 6.491105 6.201211 6.709345 6.877807 7.267324 7.948853 6.398503 6.939961 6.898258 7.900314 7.859846 7.354809 5.910765 8.843473 8.065373 7.661370 8.798418 5.348628 4.003461 3.408850 3.852461 3.889012 2.105689 3.690596 4.180268 2.612369 2.684064 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5.140518 6.091047 4.169673 4.416347 5.848426 5.797282 6.175246 6.669270 6.656468 3.214813 4.333385 4.978141 1.158761 2.317965 0.000000 3.367024 2.267471 2.643237 1.177775 2.267480 2.627647 3.337208 4.362254 2.493402 3.478675 4.298731 3.969502 5.593658 4.723981 3.976071 6.154294 6.494417 5.573911 7.329401 1.340199 2.142422 2.762303 3.127256 2.340793 3.920220 3.487077 2.404853 4.954608 3.907672 4.805640 5.357858 5.818511 4.756156 3.563379 4.984661 3.661351 5.168521 4.527675 5.720062 6.042559 6.387832 5.913316 0.000000 C11H24N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1597,-.5525,.0696;-4.1827,-.5475,.9676;-4.275,-.1526,1.9695;-3.036,-1.0891,.5192;-3.2873,-1.4635,-.7704;-2.5309,-1.9305,-1.3824;-4.5919,-1.1344,-1.0339;-5.1519,-1.2854,-1.9449;.0256,-2.1923,.0612;.7584,-2.4757,-.5874;2.0384,-2.2593,.0748;.6279,-3.4623,-.7756;3.1495,-2.1057,-.9329;2.3088,-3.0486,.7887;1.9667,-1.34,.6617;3.2671,-3.0289,-1.5145;4.3459,-1.7972,-.2283;2.894,-1.3087,-1.6435;5.062,-1.7382,-.8693;-.7594,-.9644,1.5784;-.4718,.3762,1.4366;-.1797,.7032,-.0293;.3994,.6719,2.0439;-1.3009,1.0222,1.7856;-.3586,2.1573,-.4279;.8446,.4431,-.2986;-.8503,.142,-.6793;.1708,2.3356,-1.8107;-1.8058,2.5242,-.4248;.3869,3.0534,.501;1.2315,2.1023,-1.8122;.0123,3.3663,-2.1159;-.3608,1.6615,-2.4763;-2.2002,2.4347,.5818;-1.8997,3.551,-.7664;-2.3348,1.8549,-1.0982;1.4306,2.753,.5166;-.0437,2.9752,1.4944;.2993,4.0748,.1413;3.6882,.9155,.4792;3.7387,1.1889,-.6465;3.6302,.6803,1.6124;-1.9829,-1.0916,1.0466; 0.4672381 0.1930997 0.1588489 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= 817 817 817 817 817 MxSgAt= 43 MxSgA2= 43. 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= 817 817 817 817 817 MxSgAt= 43 MxSgA2= 43. 1 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 13081 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 2.08D-01 1.43D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 9.03D-02 9.21D-02. 126 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 8.35D-04 3.00D-03. 126 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 1.59D-05 3.12D-04. 126 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 1.31D-07 3.08D-05. 123 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 4.08D-10 1.37D-06. 57 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 8.79D-13 6.28D-08. 5 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 2.74D-15 3.55D-09. 2 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 4.53D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 817 with 132 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 289.361 1.110 263.335 5.174 3.068 287.596 1.86788574e+00 5.21079773e+00 -3.31947488e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 6 1 7 6 1 6 1 1 7 6 1 6 1 1 1 8 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 1 -0.000004239 -0.000004080 -0.000009529 -0.000005971 -0.000005522 -0.000013076 -0.000000685 -0.000005945 -0.000003068 -0.028069015 0.008161687 -0.010494605 -0.000004716 -0.000005134 -0.000004121 -0.000001617 -0.000006365 0.000002123 -0.000013175 -0.000012247 0.000004859 -0.000005351 -0.000009256 -0.000003593 -0.000002228 -0.000008471 -0.000003134 -0.000007641 0.000008037 0.000000041 -0.000011860 0.000008539 -0.000001037 -0.000005248 0.000002713 0.000001285 -0.000000649 0.000007798 0.000002784 -0.000004426 0.000004476 0.000002133 0.000000179 0.000011071 0.000002466 -0.000006376 0.000006863 -0.000000266 -0.000004760 0.000008985 -0.000000009 -0.000003563 0.000005111 0.000001020 -0.000002443 0.000012115 0.000003799 0.009922084 -0.004673800 0.003152594 0.000002139 0.000016943 -0.000000576 -0.000005690 -0.000007420 -0.000007770 0.000004290 0.000000700 0.000000205 -0.000000175 -0.000003756 0.000001445 0.000004694 0.000015516 0.000010314 -0.000002573 -0.000001309 0.000008805 0.000005073 0.000000810 -0.000004519 0.000007557 -0.000009196 -0.000011440 0.000002548 -0.000002375 -0.000001693 0.000010117 -0.000011359 0.000003392 0.000006626 0.000002196 0.000002824 0.000005676 -0.000001186 0.000002701 0.000003646 0.000000179 0.000000588 0.000003166 -0.000006163 -0.000000908 0.000005805 -0.000005630 0.000000521 0.000004192 -0.000006055 -0.000001867 0.000007660 0.000004000 0.000000706 0.000004585 -0.000001596 -0.000000713 0.000008328 -0.000000035 -0.000000392 -0.000007744 0.000001428 0.000008155 0.000014870 0.000000728 -0.000000463 0.000001509 0.000010650 -0.000003350 0.018145401 -0.003503647 0.007353372 0.028069015 0.003399109 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.758983882935 -953.758996892608 -0.000013009673 -953.758996993795 -0.000000101187 -953.758997011356 -0.000000017561 -953.758997038150 -0.000000026793 -953.758997038315 -0.000000000165 -953.758997038614 -0.000000000299 -953.758997039 7 9.498868524053e+02 -5.348860588524e+03 1.884666536213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT231708.300S 2025-06-12T14:14:53.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 20 21 22 25 28 29 30 40 41 42 N C N C C N C C O O C C N C C C C O O -0.723621 0.451462 -0.141657 0.099660 0.133156 -0.216374 0.201584 0.241314 -0.267871 -0.875575 0.202235 0.075478 0.163944 0.237277 0.201540 0.218674 0.844964 -0.434509 -0.411679 -0.00000 -19.03393 -19.03365 -18.96352 -18.88694 -14.30186 -14.16973 -14.13933 -14.13846 -10.21571 -10.09163 -10.09071 -10.08975 -10.08674 -10.08214 -10.07788 -10.06943 -10.05806 -10.04665 -10.03953 -1.11887 -1.08029 -0.99213 -0.98025 -0.94622 -0.91511 -0.83763 -0.80127 -0.71412 -0.70662 -0.70453 -0.67932 -0.67717 -0.61012 -0.55847 -0.55455 -0.52896 -0.52401 -0.52356 -0.49146 -0.48625 -0.48278 -0.47713 -0.47462 -0.47118 -0.47033 -0.46774 -0.44828 -0.42284 -0.41008 -0.40012 -0.39349 -0.37974 -0.37806 -0.37461 -0.36769 -0.36684 -0.36333 -0.36276 -0.36144 -0.35889 -0.34856 -0.34757 -0.33460 -0.33360 -0.32761 -0.32001 -0.31622 -0.29759 -0.24019 -0.23830 -0.23620 -0.20878 -0.19294 -0.19200 -0.18906 0.01899 0.01980 0.02162 0.02301 0.03685 0.04360 0.05076 0.05795 0.06415 0.06997 0.07460 0.07902 0.08367 0.08885 0.09603 0.10004 0.10594 0.11226 0.11687 0.11808 0.12273 0.12788 0.13530 0.13732 0.14289 0.14301 0.14531 0.14695 0.15691 0.16053 0.16494 0.17079 0.17449 0.17778 0.18901 0.19624 0.19665 0.20199 0.20733 0.22119 0.22619 0.23436 0.23919 0.24354 0.24842 0.25418 0.25796 0.26123 0.26581 0.27242 0.27769 0.27821 0.28493 0.28906 0.29091 0.29809 0.30526 0.31521 0.31745 0.32133 0.32691 0.33834 0.34205 0.34671 0.35003 0.35424 0.35818 0.36591 0.37244 0.37593 0.38042 0.38259 0.38668 0.39003 0.39214 0.39885 0.40079 0.40940 0.41382 0.41564 0.41685 0.42223 0.42432 0.42897 0.43124 0.43482 0.43843 0.44282 0.44827 0.45375 0.45757 0.46036 0.47081 0.47267 0.47494 0.47872 0.48345 0.48474 0.48647 0.49044 0.49736 0.50336 0.51044 0.51297 0.51741 0.52406 0.52573 0.54070 0.54419 0.54660 0.54862 0.55985 0.56727 0.56822 0.58334 0.58967 0.59299 0.61080 0.61598 0.61790 0.62744 0.63308 0.63970 0.64942 0.65816 0.66518 0.67460 0.68025 0.68234 0.68725 0.69726 0.70988 0.71410 0.72704 0.73257 0.73990 0.74216 0.75454 0.75713 0.76767 0.77544 0.79246 0.80320 0.80868 0.81388 0.82534 0.83084 0.83707 0.84172 0.84966 0.85270 0.86561 0.87388 0.87798 0.88543 0.89517 0.90016 0.92135 0.92926 0.93572 0.95256 0.95365 0.95994 0.97160 0.97539 0.97900 0.98305 0.99422 0.99942 1.01008 1.01821 1.02259 1.03228 1.04421 1.06144 1.06880 1.07749 1.08602 1.09215 1.09586 1.09824 1.12477 1.13967 1.14961 1.15689 1.17846 1.18121 1.18518 1.19131 1.19971 1.21206 1.22269 1.23165 1.23976 1.24758 1.26500 1.27472 1.30930 1.31175 1.31981 1.33250 1.34562 1.35833 1.37882 1.38234 1.38737 1.40191 1.40599 1.40751 1.41336 1.41715 1.42960 1.43843 1.45406 1.46130 1.47622 1.48099 1.48215 1.49975 1.50408 1.51071 1.51284 1.52040 1.52397 1.52781 1.53449 1.53646 1.55114 1.55506 1.56276 1.56616 1.57500 1.58109 1.58310 1.58981 1.59883 1.60971 1.61158 1.61440 1.61952 1.62436 1.63259 1.63979 1.64759 1.65502 1.66644 1.67170 1.68318 1.69809 1.70090 1.71055 1.72104 1.72733 1.73785 1.74845 1.75579 1.76876 1.77742 1.77816 1.79143 1.80954 1.81515 1.81946 1.82996 1.83279 1.84459 1.85071 1.87555 1.87899 1.89253 1.89816 1.90845 1.91108 1.91619 1.92540 1.92923 1.94397 1.94838 1.95795 1.96778 1.97986 1.98658 1.99969 2.00634 2.01313 2.02576 2.03693 2.04693 2.05804 2.06818 2.07579 2.08457 2.09179 2.09565 2.10427 2.11594 2.12155 2.13740 2.14396 2.15729 2.17462 2.18847 2.20959 2.22642 2.23242 2.24246 2.25410 2.26177 2.27104 2.27215 2.27813 2.29068 2.29276 2.30049 2.30968 2.31311 2.32464 2.32728 2.34069 2.34767 2.36767 2.37652 2.38666 2.39623 2.40457 2.41212 2.41931 2.42370 2.42784 2.43583 2.44917 2.45398 2.45846 2.46717 2.47276 2.47874 2.48248 2.49678 2.51368 2.51985 2.52924 2.54809 2.55803 2.56502 2.57410 2.57678 2.58467 2.59363 2.61057 2.61853 2.62442 2.63349 2.64788 2.65085 2.65909 2.66628 2.67305 2.67996 2.69385 2.69585 2.70363 2.70976 2.71386 2.71707 2.72541 2.73229 2.75613 2.76148 2.76569 2.77093 2.77761 2.78376 2.79353 2.79995 2.81189 2.82639 2.83018 2.83602 2.83919 2.84623 2.85565 2.85747 2.86748 2.88387 2.89448 2.90174 2.90702 2.91768 2.91937 2.93331 2.94145 2.94449 2.94712 2.95692 2.96505 2.97157 2.98390 2.98655 2.98781 2.99712 3.01333 3.01820 3.03376 3.03565 3.04318 3.05760 3.05909 3.07079 3.08637 3.10188 3.10312 3.11282 3.12517 3.13624 3.13902 3.14795 3.15406 3.15772 3.18058 3.18340 3.18878 3.19536 3.19866 3.21126 3.21756 3.22147 3.23613 3.23937 3.25604 3.27307 3.27847 3.30576 3.31841 3.32353 3.33690 3.34076 3.35018 3.35921 3.37077 3.37541 3.38654 3.39005 3.39373 3.40146 3.40963 3.41343 3.42035 3.42375 3.42850 3.43585 3.44233 3.44873 3.45950 3.46699 3.47001 3.47511 3.48262 3.48818 3.49694 3.50792 3.51266 3.52377 3.53747 3.54119 3.55234 3.55841 3.57345 3.58725 3.59679 3.59906 3.60704 3.61085 3.62582 3.63759 3.64967 3.67930 3.68405 3.70164 3.71036 3.71543 3.72345 3.74071 3.74450 3.75767 3.77147 3.79462 3.80683 3.83636 3.85304 3.86051 3.87826 3.89952 3.90203 3.91096 3.91809 3.92419 3.92787 3.94780 3.95767 3.98145 3.99436 4.00610 4.01872 4.03962 4.04526 4.06389 4.12478 4.13499 4.13979 4.16563 4.18019 4.19824 4.20885 4.22232 4.22672 4.24849 4.26291 4.26734 4.28953 4.32449 4.34892 4.35969 4.36188 4.37218 4.37963 4.38867 4.41658 4.44953 4.46306 4.48773 4.50083 4.52792 4.54096 4.56583 4.57190 4.58391 4.61229 4.63363 4.69468 4.73262 4.75974 4.79013 4.81909 4.83885 4.87122 4.88138 4.92819 4.93437 4.94801 4.95702 4.95957 4.96739 4.96988 5.05154 5.07644 5.08606 5.20066 5.20340 5.21163 5.21234 5.22451 5.22781 5.23764 5.26241 5.28277 5.28402 5.30741 5.32070 5.32658 5.33012 5.33268 5.34043 5.35120 5.35542 5.35785 5.38034 5.40026 5.40947 5.41279 5.41926 5.42729 5.44747 5.45450 5.46878 5.50140 5.50501 5.52878 5.57393 5.58393 5.59275 5.59941 5.66659 5.69152 5.71411 5.77049 5.78749 5.79678 5.83186 5.85637 5.88224 5.89393 5.91207 5.94652 5.95225 5.97561 6.01866 6.04425 6.04927 6.11583 6.13550 6.16512 6.20273 6.26751 6.27125 6.39854 6.41953 6.42227 6.45138 6.46810 6.54834 6.57921 6.63523 6.64118 6.68458 6.85591 6.87727 6.91776 6.97599 7.01753 7.04780 7.06110 7.13941 7.17338 7.20940 7.23009 7.31841 7.39428 7.53976 7.71092 22.50888 22.51514 22.53507 22.55431 22.56075 22.63809 22.68556 22.74726 22.94876 22.96934 24.17954 32.14002 32.37392 32.64456 32.73219 44.01887 44.15571 44.28546 44.35119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.725279 0.323569 0.118419 -0.535208 -0.045612 0.126932 0.030157 0.096965 0.203826 -0.616657 0.152401 0.198508 0.154285 0.040898 0.031421 0.039073 -0.629586 0.035174 0.371830 -0.867148 0.141851 -0.169420 0.049634 0.043849 0.164306 0.091553 0.121236 -0.140928 -0.188419 -0.159245 0.126349 0.120964 0.127948 0.129940 0.131852 0.132863 0.118319 0.133486 0.125194 0.845041 -0.433613 -0.421397 0.404670 -0.00000 3.91611296e+00 4.96367475e+00 -2.56944527e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9538 12.6164 -6.5309 17.3466 -165.1565 -88.0147 -119.0341 -11.9087 -5.1234 4.8813 -41.0881 36.0537 5.0344 -11.9087 -5.1234 4.8813 424.2663 77.8866 -23.7366 27.2917 39.3976 -49.6586 3.6154 23.9858 -24.7022 12.8819 -7415.5671 -1891.5598 -813.8561 -251.1050 -155.6443 -93.9481 -3.6537 -21.4671 -3.7519 -1371.3112 -1068.4737 -485.2156 119.2072 -9.3901 -29.2991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -953.758997 4.754E-9 4.802E-6 -26.7948845,23.2247836,3.5701009,17.2538102,-1.1874168,-2.1830756 C01 [X(C11H24N4O4)] -2.9544923 5.2485839 3.2092677 -0.000002295 -0.000010560 0.000005408 -0.000000751 -0.000009529 0.000004496 0.000001242 -0.000008848 0.000004719 -0.000002545 -0.000007885 0.000002576 -0.000004818 -0.000004966 0.000003680 -0.000006769 -0.000004962 0.000002588 -0.000005217 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0.000005572 -0.000005077 0.000002304 0.000005893 -0.000005282 0.000003101 0.000000708 -0.000002190 0.000004143 0.000007146 0.000001840 -0.000000424 0.000007772 -0.000000763 0.000000174 0.000008235 -0.000000747 -0.000000354 0.000006617 0.000004809 -0.000008813 0.000001034 0.000009485 0.000001613 0.000002400 0.000007262 -0.000005834 -0.000000122 -0.000005579 0.000001183 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0208,-1.2676,-.3356;4.0107,-1.0354,-1.1643;4.1105,-.5713,-2.1353;2.8188,-1.4357,-.6863;3.0761,-1.957,.55;2.2895,-2.3573,1.1711;4.4281,-1.8531,.7527;5.0049,-2.1673,1.6101;-.349,-2.1011,-.1179;-1.0819,-2.3274,.5527;-2.3455,-1.8624,-.0047;-1.0969,-3.3351,.6524;-3.3646,-1.6334,1.0827;-2.7727,-2.5352,-.7601;-2.1624,-.9158,-.5198;-3.5938,-2.5764,1.5952;-4.5337,-1.0866,.4851;-2.951,-.9505,1.8365;-5.1971,-.9776,1.1744;.5369,-.8754,-1.5805;.4695,.4752,-1.3134;.3094,.7107,.1899;-.3757,.9517,-1.8366;1.3696,1.0173,-1.6633;.7333,2.0799,.6909;-.7273,.5851,.5042;.9176,-.0008,.7476;.3116,2.2121,2.1152;2.2178,2.2232,.6221;.0888,3.1572,-.1126;-.7709,2.1422,2.1677;.6445,3.1758,2.4907;.766,1.409,2.6885;2.54,2.1653,-.4122;2.4883,3.1896,1.0377;2.6708,1.4246,1.2037;-.9884,3.0201,-.0836;.449,3.1038,-1.1352;.3532,4.1176,.3211;-3.4996,1.5481,-.0451;-3.4476,1.7246,1.0998;-3.5386,1.4086,-1.1947;1.7519,-1.2324,-1.142; Gaussian 16 GINC-C0179 OSASU81 Checking optimization ES64L-G16RevC.02 123 C1[X(C11H24N4O4)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0208,-1.2676,-.3356;4.0107,-1.0354,-1.1643;4.1105,-.5713,-2.1353;2.8188,-1.4357,-.6863;3.0761,-1.957,.55;2.2895,-2.3573,1.1711;4.4281,-1.8531,.7527;5.0049,-2.1673,1.6101;-.349,-2.1011,-.1179;-1.0819,-2.3274,.5527;-2.3455,-1.8624,-.0047;-1.0969,-3.3351,.6524;-3.3646,-1.6334,1.0828;-2.7727,-2.5352,-.7601;-2.1624,-.9158,-.5198;-3.5938,-2.5764,1.5952;-4.5337,-1.0866,.4851;-2.951,-.9505,1.8365;-5.1971,-.9776,1.1744;.5369,-.8754,-1.5805;.4695,.4752,-1.3134;.3094,.7107,.1899;-.3757,.9517,-1.8366;1.3696,1.0173,-1.6633;.7333,2.0799,.6909;-.7273,.5851,.5042;.9176,-.0008,.7476;.3116,2.2121,2.1152;2.2178,2.2232,.6221;.0888,3.1572,-.1126;-.7709,2.1422,2.1677;.6445,3.1758,2.4907;.766,1.409,2.6885;2.54,2.1653,-.4122;2.4883,3.1896,1.0377;2.6708,1.4246,1.2037;-.9884,3.0201,-.0836;.449,3.1038,-1.1352;.3532,4.1176,.3211;-3.4996,1.5481,-.0451;-3.4476,1.7246,1.0998;-3.5386,1.4086,-1.1947;1.7519,-1.2324,-1.142; Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 15 15 17 20 20 21 21 21 22 22 22 25 25 25 26 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 43 6 7 8 10 20 11 12 13 14 15 16 17 18 40 41 19 21 43 22 23 24 25 26 27 28 29 30 41 31 32 33 34 35 36 37 38 39 41 42 1.327 1.3706 1.0808 1.3452 1.3662 1.1778 1.0792 1.371 1.08 1.0188 2.1038 1.4573 1.0128 1.5078 1.0981 1.0931 1.0975 1.4223 1.098 2.8433 3.3536 0.9629 1.3784 1.3402 1.5301 1.1024 1.1074 1.5184 1.0906 1.0895 1.4913 1.493 1.4905 3.0088 1.086 1.0866 1.0863 1.0848 1.0862 1.0868 1.0862 1.0855 1.0864 1.1595 1.1588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 1 1 3 2 2 5 4 4 6 1 1 5 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 11 11 13 9 9 21 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 22 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 15 15 26 1 2 2 2 4 4 4 5 5 5 7 7 7 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 41 41 7 3 4 4 5 43 43 6 7 7 5 8 8 20 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 40 41 19 21 43 43 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 41 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 42 26 40 103.972 124.4614 113.6103 121.9282 105.5576 127.8632 125.9181 121.6655 106.8954 131.438 109.9622 121.5812 128.456 152.8579 107.5244 107.2481 110.0168 111.0196 113.8908 108.1364 109.0374 108.7552 105.7611 110.3278 108.114 109.5712 110.7879 107.0121 111.0339 126.368 112.958 108.0051 114.5576 89.9499 103.9981 110.256 111.6559 112.2552 108.6363 108.675 105.1665 115.7036 111.4032 110.1203 105.9137 105.3143 107.9357 108.4284 110.423 110.6823 108.4617 109.1761 109.6205 150.794 108.806 108.7881 108.673 110.2308 110.11 110.1905 109.5144 108.3829 108.6161 109.775 110.3155 110.1989 108.8605 109.191 108.5732 110.3674 110.013 109.8002 75.2794 42.246 77.727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 41 4 41 4 40 43 40 43 42 20 42 20 1 12 1 12 -1 -1 -2 -2 179.9574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3626 181.9563 173.2919 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 2 2 1 1 3 3 2 2 43 43 2 2 5 5 4 4 6 6 20 20 10 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 10 10 13 13 14 14 11 16 18 11 11 40 9 9 9 43 43 43 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 21 25 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 22 22 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 2 2 7 7 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 10 10 20 20 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 40 41 42 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 41 3 4 5 8 5 43 5 43 6 7 6 7 9 21 9 21 1 8 1 8 11 12 21 43 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 40 41 40 41 40 41 19 19 19 42 26 41 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 41 41 41 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 40 179.7486 -0.2935 -0.0325 179.6907 0.4991 171.5271 -179.5417 -8.5138 179.8566 -0.4831 8.6011 -171.7386 177.4495 -67.4218 -18.2577 96.8709 0.3292 -179.3698 179.9435 0.2446 35.3965 153.6839 40.649 146.0485 -156.9582 79.5107 -37.7281 86.5566 -36.9744 -154.2133 -63.0818 175.626 54.4889 63.186 -58.1063 -179.2434 178.0598 56.7676 -64.3695 -124.7224 -108.4828 -4.0701 12.1695 112.9157 129.1553 177.5155 56.5089 -62.2594 -130.7469 109.3872 0.7441 23.6942 -97.1712 145.0129 -72.7895 166.345 48.5291 157.9892 -80.9794 38.7465 -79.3557 41.6757 161.4016 34.5625 155.5939 -84.6801 171.0892 -70.2093 51.3622 47.1451 165.8466 -72.5818 -67.0651 51.6364 173.2079 -93.6411 32.9543 145.347 -61.9524 177.934 57.9474 178.1133 57.9996 -61.987 58.7131 -61.4006 178.6128 63.3383 -176.9245 -57.1967 -177.9805 -58.2432 61.4845 -58.8596 60.8776 -179.3946 55.9265 -64.6259 175.6824 -63.3506 176.097 56.4053 177.9695 57.4172 -62.2745 135.3425 85.3262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03970 0.00023 0.00083 0.00120 0.00158 0.00173 0.00214 0.00257 0.00291 0.00319 0.00321 0.00356 0.00427 0.00442 0.00717 0.00751 0.00948 0.00960 0.01067 0.01206 0.01747 0.01873 0.01993 0.02470 0.02574 0.02617 0.03078 0.03322 0.03599 0.04151 0.04337 0.04397 0.04551 0.04570 0.04606 0.04620 0.04657 0.04689 0.04795 0.04909 0.05067 0.05126 0.05292 0.05413 0.05633 0.05883 0.06296 0.06367 0.06662 0.06892 0.07604 0.08531 0.08822 0.09706 0.09783 0.10461 0.10508 0.10567 0.11300 0.11655 0.12305 0.12463 0.12522 0.12960 0.13567 0.13671 0.13851 0.14826 0.15262 0.15485 0.16227 0.16434 0.16799 0.17130 0.17325 0.17475 0.17679 0.19439 0.19592 0.21900 0.22327 0.23490 0.24210 0.24981 0.25242 0.28152 0.29600 0.29902 0.29946 0.30666 0.31171 0.31439 0.31992 0.32039 0.32844 0.34257 0.34542 0.34648 0.34771 0.34996 0.35202 0.35235 0.35390 0.35471 0.35490 0.35561 0.35651 0.35934 0.36353 0.36424 0.36846 0.36963 0.38137 0.39922 0.40302 0.42058 0.44584 0.45059 0.46785 0.52268 0.55434 0.92118 1.12396 R24 R6 R23 A5 A37 1 -0.80365 0.57631 0.04356 -0.04032 -0.03955 A3 A9 A2 D61 D62 Angle between quadratic step and forces= 76.96 degrees. 1 2 0.00086110 0.00000039 0.00000025 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.50758 2.59015 2.04244 2.54199 2.58172 2.22567 2.03946 2.59082 2.04093 1.92534 3.97555 2.75380 1.91389 2.84941 2.07514 2.06562 2.07394 2.68774 2.07487 5.37304 6.33739 1.81960 2.60488 2.53261 2.89140 2.08314 2.09275 2.86930 2.06087 2.05888 2.81813 2.82139 2.81663 5.68590 2.05231 2.05333 2.05287 2.05002 2.05259 2.05373 2.05268 2.05133 2.05304 2.19122 2.18974 1.81465 2.17226 1.98287 2.12805 1.84233 2.23163 2.19769 2.12346 1.86568 2.29403 1.91920 2.12199 2.24198 2.66787 1.87666 1.87183 1.92016 1.93766 1.98777 1.88734 1.90306 1.89814 1.84588 1.92558 1.88695 1.91238 1.93361 1.86771 1.93791 2.20554 1.97149 1.88505 1.99941 1.56992 1.81511 1.92433 1.94876 1.95922 1.89606 1.89674 1.83550 2.01941 1.94435 1.92196 1.84854 1.83808 1.88383 1.89243 1.92724 1.93177 1.89301 1.90548 1.91324 2.63185 1.89902 1.89871 1.89670 1.92389 1.92178 1.92319 1.91139 1.89164 1.89571 1.91593 1.92537 1.92333 1.89997 1.90574 1.89496 1.92627 1.92009 1.91637 1.31387 0.73733 1.35659 3.14085 3.16537 3.17574 3.02451 3.13720 -0.00512 -0.00057 3.13620 0.00871 2.99371 -3.13359 -0.14859 3.13909 -0.00843 0.15012 -2.99740 3.09708 -1.17673 -0.31866 1.69072 0.00575 -3.13059 3.14061 0.00427 0.61779 2.68229 0.70946 2.54903 -2.73944 1.38772 -0.65848 1.51070 -0.64533 -2.69153 -1.10098 3.06525 0.95101 1.10280 -1.01415 -3.12839 3.10773 0.99078 -1.12346 -2.17682 -1.89338 -0.07104 0.21240 1.97075 2.25419 3.09823 0.98627 -1.08663 -2.28196 1.90917 0.01299 0.41354 -1.69596 2.53095 -1.27042 2.90327 0.84699 2.75743 -1.41336 0.67625 -1.38502 0.72738 2.81699 0.60323 2.71563 -1.47795 2.98607 -1.22538 0.89644 0.82284 2.89457 -1.26679 -1.17051 0.90123 3.02305 -1.63435 0.57516 2.53678 -1.08127 3.10553 1.01137 3.10866 1.01228 -1.08188 1.02474 -1.07164 3.11738 1.10546 -3.08791 -0.99827 -3.10635 -1.01654 1.07311 -1.02729 1.06252 -3.13103 0.97610 -1.12793 3.06624 -1.10568 3.07347 0.98446 3.10615 1.00212 -1.08690 2.36217 1.48922 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-1.10584 3.07330 0.98427 3.10599 1.00195 -1.08708 2.36089 1.48815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.004535 0.000861 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.819064e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 733 A 733 1161 828 75 75 1560.5425595676 43 43 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. 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1.086420 2.928449 2.383097 3.620959 3.021783 2.435907 3.660948 1.779875 1.776971 0.000000 8.978252 8.020679 8.171576 7.016818 7.475275 7.088313 8.663283 9.427033 4.821579 4.606704 3.600687 5.486812 3.378150 4.208676 2.843292 4.439695 2.879526 3.175521 3.278388 4.952118 4.302731 3.906999 3.650184 5.158412 4.329171 2.985707 4.747477 4.430856 5.795661 3.933186 3.562983 5.123807 5.068179 6.082080 6.302522 6.296638 2.911092 4.381790 4.645434 0.000000 9.095455 8.268609 8.535946 7.241901 7.511034 7.041391 8.657198 9.319414 5.071475 4.723829 3.911672 5.597048 3.359059 4.696886 3.353605 4.331938 3.075690 2.818754 3.219990 5.460737 4.767431 3.996360 4.319296 5.598249 4.215855 3.008850 4.707004 3.924303 5.707361 4.003500 2.911947 4.559206 4.514177 6.191213 6.114344 6.126604 3.021017 4.699040 4.558361 1.159541 0.000000 9.009054 7.935110 7.957000 6.983183 7.624058 7.331143 8.826068 9.677017 4.863210 4.800684 3.679580 5.645972 3.804083 4.040968 2.784356 4.864919 3.168279 3.885738 3.749350 4.687725 4.117068 4.148646 3.259533 4.945987 4.717545 3.386417 5.061267 5.140518 6.091047 4.169673 4.416347 5.848426 5.797282 6.175246 6.669270 6.656468 3.214813 4.333385 4.978141 1.158761 2.317965 0.000000 3.367024 2.267471 2.643237 1.177775 2.267480 2.627647 3.337208 4.362254 2.493402 3.478675 4.298731 3.969502 5.593658 4.723981 3.976071 6.154294 6.494417 5.573911 7.329401 1.340199 2.142422 2.762303 3.127256 2.340793 3.920220 3.487077 2.404853 4.954608 3.907672 4.805640 5.357858 5.818511 4.756156 3.563379 4.984661 3.661351 5.168521 4.527675 5.720062 6.042559 6.387832 5.913316 0.000000 C11H24N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1597,-.5525,.0696;-4.1827,-.5475,.9676;-4.275,-.1526,1.9695;-3.036,-1.0891,.5192;-3.2873,-1.4635,-.7704;-2.5309,-1.9305,-1.3824;-4.5919,-1.1344,-1.0339;-5.1519,-1.2854,-1.9449;.0256,-2.1923,.0612;.7584,-2.4757,-.5874;2.0384,-2.2593,.0748;.6279,-3.4623,-.7756;3.1495,-2.1057,-.9329;2.3088,-3.0486,.7887;1.9667,-1.34,.6617;3.2671,-3.0289,-1.5145;4.3459,-1.7972,-.2283;2.894,-1.3087,-1.6435;5.062,-1.7382,-.8693;-.7594,-.9644,1.5784;-.4718,.3762,1.4366;-.1797,.7032,-.0293;.3994,.6719,2.0439;-1.3009,1.0222,1.7856;-.3586,2.1573,-.4279;.8446,.4431,-.2986;-.8503,.142,-.6793;.1708,2.3356,-1.8107;-1.8058,2.5242,-.4248;.3869,3.0534,.501;1.2315,2.1023,-1.8122;.0123,3.3663,-2.1159;-.3608,1.6615,-2.4763;-2.2002,2.4347,.5818;-1.8997,3.551,-.7664;-2.3348,1.8549,-1.0982;1.4306,2.753,.5166;-.0437,2.9752,1.4944;.2993,4.0748,.1413;3.6882,.9155,.4792;3.7387,1.1889,-.6465;3.6302,.6803,1.6124;-1.9829,-1.0916,1.0466; 0.4672381 0.1930997 0.1588489 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= 817 817 817 817 817 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.758997038592 -953.758997039 1 9.498868505634e+02 -5.348860609010e+03 1.884666558541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 13081 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 1.76D+02 3.25D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 7.71D+01 2.90D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 2.05D+00 1.18D-01. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 2.13D-02 7.67D-03. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 9.80D-05 4.61D-04. 125 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 2.83D-07 3.71D-05. 58 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 6.80D-10 1.54D-06. 4 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 1.14D-12 9.65D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 3.54D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 835 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.225 -4.097 223.039 6.253 6.899 252.480 284.300 -11.264 248.169 7.368 8.281 306.548 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT43469.400S 2025-06-12T14:41:44.000 -19.03393 -19.03365 -18.96352 -18.88694 -14.30186 -14.16973 -14.13933 -14.13846 -10.21571 -10.09163 -10.09071 -10.08975 -10.08674 -10.08214 -10.07788 -10.06943 -10.05806 -10.04665 -10.03953 -1.11887 -1.08029 -0.99213 -0.98025 -0.94622 -0.91511 -0.83763 -0.80127 -0.71411 -0.70662 -0.70453 -0.67932 -0.67717 -0.61012 -0.55847 -0.55455 -0.52896 -0.52401 -0.52356 -0.49146 -0.48625 -0.48278 -0.47713 -0.47462 -0.47118 -0.47033 -0.46774 -0.44828 -0.42284 -0.41008 -0.40012 -0.39349 -0.37974 -0.37806 -0.37461 -0.36769 -0.36684 -0.36333 -0.36276 -0.36144 -0.35889 -0.34856 -0.34757 -0.33460 -0.33360 -0.32761 -0.32001 -0.31622 -0.29759 -0.24019 -0.23829 -0.23620 -0.20878 -0.19294 -0.19200 -0.18906 0.01899 0.01980 0.02162 0.02301 0.03685 0.04360 0.05076 0.05795 0.06415 0.06997 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2.90174 2.90702 2.91768 2.91937 2.93331 2.94145 2.94449 2.94712 2.95692 2.96505 2.97157 2.98390 2.98655 2.98781 2.99712 3.01333 3.01820 3.03376 3.03565 3.04318 3.05760 3.05909 3.07079 3.08637 3.10188 3.10312 3.11282 3.12517 3.13624 3.13902 3.14795 3.15406 3.15772 3.18058 3.18340 3.18878 3.19536 3.19866 3.21126 3.21756 3.22147 3.23613 3.23937 3.25604 3.27307 3.27847 3.30576 3.31841 3.32353 3.33690 3.34076 3.35018 3.35921 3.37077 3.37541 3.38654 3.39005 3.39373 3.40146 3.40963 3.41343 3.42035 3.42375 3.42850 3.43585 3.44233 3.44873 3.45950 3.46699 3.47001 3.47511 3.48262 3.48818 3.49694 3.50792 3.51266 3.52377 3.53747 3.54119 3.55234 3.55841 3.57345 3.58725 3.59679 3.59906 3.60704 3.61085 3.62582 3.63759 3.64967 3.67930 3.68405 3.70164 3.71036 3.71543 3.72345 3.74071 3.74450 3.75767 3.77147 3.79462 3.80683 3.83636 3.85304 3.86051 3.87826 3.89952 3.90203 3.91096 3.91809 3.92419 3.92787 3.94780 3.95767 3.98145 3.99436 4.00610 4.01872 4.03962 4.04526 4.06389 4.12478 4.13499 4.13979 4.16563 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7.31841 7.39428 7.53976 7.71092 22.50888 22.51514 22.53507 22.55431 22.56075 22.63809 22.68556 22.74726 22.94876 22.96934 24.17954 32.14002 32.37392 32.64456 32.73219 44.01887 44.15571 44.28546 44.35119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.725279 0.323569 0.118419 -0.535207 -0.045611 0.126931 0.030157 0.096965 0.203826 -0.616658 0.152402 0.198508 0.154284 0.040898 0.031421 0.039073 -0.629585 0.035174 0.371830 -0.867149 0.141852 -0.169419 0.049634 0.043849 0.164306 0.091552 0.121236 -0.140928 -0.188419 -0.159245 0.126349 0.120964 0.127948 0.129940 0.131852 0.132863 0.118319 0.133486 0.125194 0.845042 -0.433613 -0.421397 0.404670 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 20 21 22 25 28 29 30 40 41 42 N C N C C N C C O O C C N C C C C O O -0.725279 0.441987 -0.130537 0.081320 0.127121 -0.214323 0.224720 0.228531 -0.257756 -0.867149 0.235335 0.043370 0.164306 0.234332 0.206236 0.217753 0.845042 -0.433613 -0.421397 0.00000 3.91611573e+00 4.96367446e+00 -2.56944315e+00 2.53224505e+02 -4.09681779e+00 2.23039401e+02 6.25347654e+00 6.89932918e+00 2.52480378e+02 -1319.0790 -8.8276 -3.7178 -0.0013 -0.0012 0.0004 14.4516 23.5620 29.6383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1319.0790 23.2934 23.3568 31.7336 39.0441 47.2363 53.0848 62.1900 70.2920 72.8921 78.4271 86.1494 105.0825 110.0271 114.3366 129.6223 138.7722 160.0694 178.8996 204.3264 227.7843 276.5158 286.5414 296.6455 301.9288 314.1731 346.5444 369.5768 380.4557 383.3273 450.6777 457.6390 468.7818 493.6960 527.3278 658.7776 659.1148 681.4860 689.3698 758.8894 763.2896 802.2925 825.0138 833.2031 848.1797 904.8293 912.5812 920.1320 958.2066 977.6795 998.4753 1028.0588 1044.2553 1049.4020 1076.3741 1083.4434 1089.9612 1097.4560 1115.1775 1132.3980 1136.1530 1152.0128 1163.9616 1202.9675 1213.7594 1228.7903 1232.2053 1244.3390 1255.8602 1282.7664 1295.0005 1312.0802 1315.4085 1342.9962 1347.6356 1357.4772 1377.0306 1383.1339 1405.7675 1429.0850 1433.3575 1440.9645 1446.4341 1462.8498 1463.9594 1467.0426 1468.8061 1470.4962 1481.6473 1490.2820 1490.6908 1497.8275 1499.9862 1501.3855 1515.4925 1519.7238 1524.1708 1583.4767 1635.0542 2419.7255 2900.9982 2963.3569 2990.3073 2995.5404 3036.7097 3081.6313 3085.3902 3087.0930 3090.6716 3091.6210 3159.8040 3194.8506 3198.8363 3202.1415 3204.4816 3210.7311 3214.3740 3219.0709 3221.2548 3246.8719 3414.0671 3547.0161 3810.2681 1.0912 5.4292 5.8415 8.1921 5.7344 3.9340 5.6989 6.4319 5.0484 4.9034 4.4257 5.0696 5.3204 5.9349 4.6317 3.6018 2.0586 3.2036 2.9179 2.4109 1.4190 1.6576 1.2865 1.6201 1.1607 1.0784 2.3034 1.8247 2.5544 2.1501 3.6114 2.1972 3.6293 4.7200 2.7851 3.5751 12.8639 12.6589 3.6004 2.5100 1.2254 1.1017 1.5129 1.3713 1.3728 3.0104 1.2745 6.2830 2.6260 2.6083 2.1754 3.7374 2.8875 6.1107 1.2017 2.2244 1.3910 1.5869 2.0740 1.8579 1.6051 1.7720 1.5706 1.1963 3.9864 1.4063 1.5470 1.1572 1.8552 1.9059 2.8049 1.2143 1.3024 1.2076 3.0045 1.2660 1.2905 15.7516 1.2958 1.1976 1.1459 1.1773 1.2241 1.0971 1.0872 1.5460 1.0486 1.0366 1.0997 1.0878 1.0720 2.3372 1.0833 1.0928 1.5285 1.7041 1.0862 1.3912 1.0885 12.8676 1.0657 1.0896 1.0580 1.0682 1.1038 1.0318 1.0940 1.0321 1.0363 1.0555 1.1059 1.1087 1.1079 1.1075 1.1083 1.1073 1.1066 1.0939 1.0897 1.1051 1.0586 1.0851 1.0665 1.1187 0.0017 0.0019 0.0049 0.0052 0.0052 0.0095 0.0147 0.0147 0.0154 0.0160 0.0222 0.0346 0.0423 0.0357 0.0357 0.0234 0.0484 0.0550 0.0593 0.0434 0.0747 0.0622 0.0840 0.0623 0.0627 0.1630 0.1468 0.2178 0.1861 0.4322 0.2711 0.4699 0.6778 0.4563 0.9142 3.2926 3.4639 1.0081 0.8517 0.4206 0.4178 0.6067 0.5609 0.5819 1.4521 0.6254 3.1341 1.4206 1.4689 1.2778 2.3273 1.8552 3.9648 0.8203 1.5384 0.9737 1.1261 1.5197 1.4037 1.2207 1.3856 1.2537 1.0200 3.4602 1.2511 1.3839 1.0557 1.7239 1.8478 2.7714 1.2317 1.3277 1.2832 3.2149 1.3745 1.4418 17.7543 1.5087 1.4411 1.3871 1.4403 1.5089 1.3833 1.3728 1.9604 1.3329 1.3206 1.4224 1.4234 1.4035 3.0894 1.4360 1.4514 2.0683 2.3189 1.4867 2.0552 1.7146 44.3895 5.2843 5.6373 5.5738 5.6472 5.9973 5.7729 6.1362 5.7954 5.8324 5.9442 6.5058 6.6673 6.6793 6.6906 6.7052 6.7255 6.7365 6.6785 6.6620 6.8641 7.2697 8.0434 9.1224 8546.0588 3.3429 8.5912 3.2623 0.5768 0.9377 12.3461 0.4262 3.4410 0.2079 4.0354 1.1854 1.3545 1.6278 2.0986 3.1682 14.5076 3.4902 8.9853 22.4788 12.4764 4.9658 189.7600 40.5173 0.8420 1.4575 48.9098 38.5932 1.6494 15.7414 10.8347 0.4247 8.7142 4.9748 4.5243 3.7998 72.6211 45.0091 32.1564 5.5614 76.2516 13.1284 1.5638 52.3540 0.4649 110.3185 166.0311 22.1076 31.8284 37.0484 2.5982 225.1753 18.1111 212.4374 0.0726 3.0850 2.7754 62.6067 94.9232 121.3977 49.5822 36.1288 14.7094 15.0131 111.3261 19.6802 54.9774 48.5283 0.2027 2.2107 49.5491 5.3975 1.4218 3.5822 11.3690 3.4999 19.1029 0.7787 8.2795 3.1713 0.2652 24.4008 124.6010 2.0797 7.3571 3.3447 6.8778 0.7716 2.8699 40.7272 24.9925 28.9404 28.8128 54.8710 41.5192 114.9211 5.3415 38.5994 55.9794 1044.6274 199.8406 130.5994 54.1396 162.2150 73.2657 11.1991 70.1544 13.2700 19.8939 20.7738 15.6154 0.2885 7.8968 4.2783 2.0456 3.0727 3.0680 17.7869 5.7561 10.9229 204.5681 37.3903 75.7707 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.02 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