Gaussian 16 GINC-O0518 OSASU81 Checking optimization ES64L-G16RevA.03 14-Jul-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 87 87 850 (5D, 7F) def2TZVP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l 292.1628999999999 0 1 AuxInfo=1/0/N:1;3;4;11;12;19;20;29;30;36;37;38;48;2;6;15;33;10;23;28;49;50;5;7;8;9;13;14;16;17;18;21;22;24;25;26;27;31;32;34;35;39;40;41;42;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0H0C0C0H0H0O0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5067,2.4306,-.8636;-1.3277,1.9973,-.386;-1.345,2.4049,.9204;-2.5321,3.061,1.1591;-.5177,2.2064,1.5883;-3.28,3.0795,.014;-2.8838,3.5182,2.074;-2.8057,2.2592,-1.8907;-.1067,1.0205,-1.0254;.6556,.4225,-1.3105;1.7489,.7008,-.4536;2.9751,-.0106,-.9679;1.5398,.3738,.5749;1.9327,1.7827,-.4107;4.1219,.2584,-.1188;3.1423,.275,-2.0193;2.7921,-1.0897,-.9704;4.2961,1.2592,-.1241;5.3252,-.4099,-.5901;6.53,-.0696,.2417;5.1533,-1.49,-.5552;5.5585,-.1687,-1.639;6.3638,-.5853,1.5562;7.4228,-.4939,-.2316;6.6665,1.0195,.2703;7.1331,-.3249,2.0731;.1111,-1.1726,-.8399;-.2248,-1.9983,-.4245;-.906,-1.6293,.7563;-2.264,-2.2794,.8345;-.3463,-1.9699,1.6349;-.9801,-.5393,.8432;-3.3837,-1.5535,.111;-2.2195,-3.2773,.3996;-2.5997,-2.3675,1.866;-4.5683,-2.4589,.0726;-2.9934,-1.1977,-1.2844;-3.7559,-.3098,.8496;-4.3128,-3.3457,-.5;-5.393,-1.9326,-.3992;-4.8315,-2.7318,1.0906;-3.8563,-.752,-1.7723;-2.688,-2.0999,-1.8057;-2.1786,-.4796,-1.2525;-2.9026,.3625,.8867;-4.0659,-.5854,1.8536;-4.5767,.1675,.3226;4.0914,.4673,1.336;3.7507,-.4731,2.0997;4.406,1.5865,1.8176; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.32048494/Gau-16441.inp" -scrdir="/tmp/slurmtmp.32048494/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=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=2,38=5,53=4/2 7//1,2,3,16 1/18=20,19=15,26=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 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 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 1 12 12 1 1 16 1 1 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 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 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 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 1 0 0 1 1 0 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/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 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 9 10 10 11 11 11 12 12 12 15 15 15 19 19 19 20 20 20 23 27 28 29 29 29 30 30 30 33 33 33 36 36 36 37 37 37 38 38 38 48 48 2 6 8 3 9 4 5 6 7 10 11 27 12 13 14 15 16 17 18 19 48 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3438 1.3377 1.0834 1.3685 1.6893 1.3773 1.0816 1.3678 1.0816 1.0099 1.4167 1.7499 1.508 1.0993 1.0983 1.4521 1.1023 1.0945 1.0158 1.4549 1.47 1.5031 1.0942 1.1013 1.4218 1.096 1.098 0.9628 0.9835 1.4123 1.5076 1.096 1.0959 1.518 1.0894 1.0884 1.4915 1.492 1.4936 1.0861 1.0861 1.0863 1.0869 1.0858 1.0865 1.087 1.0864 1.086 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 6 1 1 3 2 2 4 3 3 6 1 9 9 11 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 20 20 21 19 19 19 23 23 24 20 27 28 28 28 30 30 31 29 29 29 33 33 34 30 30 30 36 36 37 33 33 33 39 39 40 33 33 33 42 42 43 33 33 33 45 45 46 15 15 49 1 1 1 2 2 2 3 3 3 4 4 4 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 23 28 29 29 29 29 29 29 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 48 48 48 6 8 8 3 9 9 4 5 5 6 7 7 4 11 27 27 12 13 14 13 14 14 15 16 17 16 17 17 18 19 48 19 48 48 20 21 22 21 22 22 23 24 25 24 25 25 26 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 49 50 50 115.4985 121.876 122.6251 103.4239 133.3153 122.864 108.555 121.6796 129.765 109.4305 128.9256 121.6431 103.092 107.1853 103.2397 104.8643 109.1795 111.1444 110.2606 109.4756 109.9922 106.7616 110.8162 109.057 109.2664 112.9546 108.4182 106.1734 108.3495 112.2534 126.0608 107.9999 82.4583 113.7668 112.3148 108.2513 112.5282 109.3763 107.9167 106.25 109.6157 109.0453 109.7951 110.7369 110.5022 107.1018 107.7469 107.3759 111.4161 110.0445 111.0225 106.5274 111.3359 106.2638 115.6893 109.7237 111.2129 106.1384 105.2439 108.4711 107.9291 111.5212 110.2649 109.1761 108.6766 109.2156 108.8052 108.6721 108.7135 110.1989 110.2331 110.1737 108.0546 108.9322 109.0481 110.3955 109.7225 110.6324 109.6487 108.4764 108.3224 110.448 109.7588 110.145 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 A90 A91 2 10 2 10 9 27 9 27 10 28 10 28 29 21 29 21 -1 -1 -2 -2 176.7964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.5555 184.9539 169.9152 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 6 6 8 8 2 8 1 1 9 9 1 1 3 3 2 2 5 5 3 7 9 9 9 27 27 27 9 11 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 48 48 48 12 12 18 18 19 19 15 15 15 21 21 21 22 22 22 19 24 25 27 27 27 28 28 28 31 31 31 32 32 32 29 29 29 34 34 34 35 35 35 30 30 30 37 37 37 38 38 38 30 30 30 36 36 36 38 38 38 30 30 30 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 6 6 3 3 3 3 10 10 10 10 4 4 4 4 6 6 11 11 11 11 11 11 28 28 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 48 48 48 48 48 48 20 20 20 20 20 20 20 20 20 23 23 23 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 3 9 3 9 4 4 4 5 4 5 11 27 11 27 6 7 6 7 1 1 12 13 14 12 13 14 29 29 15 16 17 15 16 17 15 16 17 18 19 48 18 19 48 18 19 48 20 21 22 20 21 22 20 21 22 49 50 49 50 49 50 23 24 25 23 24 25 23 24 25 26 26 26 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 0.0328 172.6895 -179.7521 -7.0953 -0.0569 179.7261 0.0064 -179.7906 -173.6372 6.5659 163.8346 -87.1677 -25.6274 83.3703 -0.0413 -179.7117 179.7339 0.0635 0.0572 179.7561 -171.4303 67.7053 -50.4826 79.2941 -41.5703 -159.7582 -34.6477 76.1054 179.6117 54.6686 -60.9848 -58.5108 176.5461 60.8927 58.5006 -66.4426 177.9041 -60.6113 -179.7867 33.4293 62.0978 -57.0776 156.1384 179.4769 60.3014 -86.4825 176.7088 -62.429 54.6862 57.3286 178.1908 -64.6939 -32.2298 88.6325 -154.2523 65.3808 -114.6192 172.6239 -7.3761 -80.9789 99.0211 65.8121 -172.8093 -55.7516 -54.4004 66.9782 -175.9641 -169.5798 -48.2012 68.8565 -177.9436 61.702 -56.8057 130.9764 -111.0946 6.2664 -84.7955 35.2132 155.2256 155.1765 -84.8148 35.1976 39.7387 159.7474 -80.2402 169.2754 49.3613 -72.1541 47.3335 -72.5805 165.904 -67.5457 172.5402 51.0247 -62.775 177.2188 57.2968 58.607 -61.3991 178.6788 177.6446 57.6385 -62.2836 175.7236 55.7686 -65.0639 56.5479 -63.4071 175.7604 -62.1541 177.8909 57.0584 61.91 -58.7817 -178.3299 -179.9779 59.3304 -60.2178 -60.9651 178.3432 58.795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 960 A 850 A 1346 960 1980.1808600796 50 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. local minimum Step number 30 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00338 0.00417 0.00442 0.00457 0.00475 0.00500 0.00511 0.00638 0.00837 0.00923 0.01174 0.01319 0.01448 0.01576 0.02220 0.02241 0.02315 0.02424 0.02716 0.03142 0.03592 0.03681 0.03838 0.03982 0.04211 0.04376 0.04425 0.04712 0.04888 0.05003 0.05101 0.05171 0.05227 0.05296 0.05468 0.05594 0.05673 0.05915 0.05941 0.05995 0.06026 0.06030 0.06060 0.06113 0.06223 0.06252 0.06494 0.06659 0.07784 0.08136 0.08253 0.08486 0.08687 0.08836 0.09105 0.09472 0.10170 0.11290 0.11746 0.12271 0.12488 0.12692 0.12887 0.13712 0.14017 0.14480 0.15038 0.15624 0.15948 0.15987 0.15994 0.15999 0.16000 0.16003 0.16004 0.16034 0.16057 0.16078 0.16095 0.16240 0.16792 0.17287 0.18505 0.19465 0.20479 0.22123 0.22168 0.22911 0.23098 0.25089 0.26261 0.27472 0.28747 0.29997 0.30390 0.31653 0.32502 0.33106 0.33349 0.33424 0.33467 0.33698 0.33747 0.33884 0.33982 0.34163 0.34214 0.34286 0.34300 0.34448 0.34641 0.34893 0.34995 0.35170 0.35204 0.35241 0.35257 0.35267 0.35291 0.35302 0.35405 0.35522 0.35588 0.35804 0.35827 0.37662 0.39553 0.42272 0.43748 0.43956 0.44462 0.44929 0.45936 0.46514 0.47254 0.50586 0.51165 0.54193 0.55031 0.56431 0.78548 0.84243 1.36976 -3.31748225e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.53965 2.52693 2.04720 2.58618 3.13702 2.60242 2.04388 2.58485 2.04378 1.92088 2.66498 3.38976 2.85219 2.07855 2.07453 2.78593 2.06273 2.06179 1.92634 2.79713 3.26715 2.83739 2.06175 2.06068 2.67772 2.07043 2.07172 1.81967 1.85204 2.67178 2.84839 2.07058 2.07112 2.86816 2.05858 2.05672 2.81768 2.81927 2.82219 2.05257 2.05235 2.05288 2.05413 2.05176 2.05323 2.05407 2.05308 2.05200 2.28317 2.28628 2.01465 2.12738 2.14115 1.80631 2.30952 2.16249 1.89363 2.12399 2.26556 1.91013 2.24986 2.12318 1.80004 1.86802 1.79174 1.75578 1.87914 1.93650 1.94095 1.91920 1.92657 1.86205 1.94831 1.93421 1.92430 1.90363 1.86689 1.88417 1.91411 1.94995 1.90600 1.90398 1.83009 1.95576 1.96730 1.86756 1.88908 1.93432 1.91822 1.88460 1.90396 1.88865 1.92086 1.93985 1.93834 1.87145 1.88672 1.87676 1.94307 1.91905 1.93784 1.86195 1.94150 1.85685 2.01601 1.91665 1.94032 1.85433 1.83649 1.89415 1.88468 1.94878 1.92083 1.90338 1.89953 1.90589 1.89863 1.89599 1.89739 1.92410 1.92410 1.92303 1.88473 1.90174 1.90481 1.92666 1.91400 1.93114 1.90978 1.89308 1.89155 1.92851 1.91655 1.92378 1.91419 1.90927 2.45911 3.07498 3.12344 3.21816 2.91974 0.00052 3.03618 -3.13810 -0.10245 -0.00161 3.13699 0.00082 -3.13825 -3.04645 0.09767 2.97823 -1.48791 -0.31254 1.50450 -0.00185 -3.13712 3.13695 0.00168 0.00203 3.13785 -3.09542 1.08685 -0.98279 1.32223 -0.77869 -2.84833 -0.62390 1.27839 -3.02502 1.13250 -0.95254 -0.91323 -3.03890 1.15924 1.13656 -0.98911 -3.07415 -0.96809 -3.08141 1.02830 1.17514 -0.93818 -3.11166 -3.07444 1.09542 -1.07806 3.05602 -1.09644 0.93064 0.93683 3.06755 -1.18855 -1.08176 1.04897 3.07605 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0.00003 0.00007 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00003 0.00006 -0.00009 -0.00000 0.00036 -0.00000 0.00033 -0.00005 0.00039 0.00004 0.00047 0.00005 -0.00004 0.00002 -0.00000 -0.00037 -0.00039 -0.00057 -0.00043 -0.00006 0.00008 0.00000 0.00001 0.00003 0.00004 -0.00003 -0.00003 0.00008 0.00006 0.00008 0.00019 0.00018 0.00019 -0.00002 0.00005 0.00025 0.00024 0.00022 0.00024 0.00023 0.00021 0.00028 0.00027 0.00025 -0.00001 0.00007 0.00011 0.00001 0.00009 0.00012 0.00003 0.00011 0.00014 0.00012 0.00017 0.00019 0.00019 0.00025 0.00026 0.00015 0.00020 0.00022 -0.00025 -0.00029 -0.00019 -0.00023 -0.00019 -0.00023 0.00023 0.00025 0.00022 0.00022 0.00023 0.00021 0.00019 0.00020 0.00018 -0.00017 -0.00018 -0.00014 0.00040 0.00041 0.00044 -0.00010 -0.00007 -0.00006 -0.00014 -0.00011 -0.00010 -0.00012 -0.00009 -0.00008 0.00017 0.00017 0.00016 0.00013 0.00013 0.00012 0.00013 0.00014 0.00012 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 2.53965 2.52693 2.04720 2.58617 3.13692 2.60242 2.04388 2.58486 2.04378 1.92088 2.66499 3.38939 2.85218 2.07855 2.07453 2.78595 2.06273 2.06178 1.92633 2.79718 3.26687 2.83737 2.06175 2.06068 2.67773 2.07043 2.07172 1.81967 1.85206 2.67177 2.84839 2.07059 2.07113 2.86817 2.05859 2.05672 2.81768 2.81927 2.82220 2.05257 2.05235 2.05288 2.05413 2.05177 2.05323 2.05407 2.05308 2.05200 2.28318 2.28629 2.01465 2.12737 2.14116 1.80632 2.30956 2.16248 1.89363 2.12399 2.26556 1.91013 2.24986 2.12318 1.80004 1.86806 1.79156 1.75595 1.87911 1.93649 1.94092 1.91923 1.92660 1.86205 1.94832 1.93422 1.92428 1.90363 1.86687 1.88419 1.91410 1.94987 1.90608 1.90396 1.83015 1.95573 1.96731 1.86754 1.88908 1.93437 1.91817 1.88463 1.90403 1.88863 1.92086 1.93984 1.93831 1.87144 1.88667 1.87676 1.94306 1.91909 1.93785 1.86195 1.94147 1.85685 2.01600 1.91668 1.94031 1.85434 1.83647 1.89415 1.88467 1.94880 1.92083 1.90337 1.89953 1.90589 1.89862 1.89599 1.89739 1.92410 1.92410 1.92302 1.88472 1.90173 1.90480 1.92665 1.91400 1.93115 1.90978 1.89308 1.89155 1.92852 1.91655 1.92378 1.91422 1.90933 2.45903 3.07498 3.12380 3.21816 2.92007 0.00048 3.03657 -3.13807 -0.10198 -0.00156 3.13695 0.00084 -3.13826 -3.04681 0.09727 2.97766 -1.48834 -0.31260 1.50458 -0.00185 -3.13711 3.13698 0.00172 0.00201 3.13781 -3.09534 1.08691 -0.98271 1.32242 -0.77851 -2.84814 -0.62392 1.27844 -3.02477 1.13274 -0.95233 -0.91299 -3.03866 1.15945 1.13684 -0.98883 -3.07390 -0.96810 -3.08134 1.02841 1.17515 -0.93810 -3.11154 -3.07442 1.09553 -1.07792 3.05614 -1.09627 0.93083 0.93702 3.06780 -1.18829 -1.08161 1.04917 3.07627 1.01852 -2.09366 3.06870 -0.04348 -1.15149 2.01951 1.26361 -2.90693 -0.86714 -0.82903 1.28362 -2.95977 -2.91081 -0.79816 1.24163 -2.90753 1.29455 -0.78736 2.27331 -1.95022 0.09994 -1.48099 0.61506 2.71151 2.70837 -1.47875 0.61770 0.69033 2.78639 -1.40035 2.96136 0.86902 -1.25056 0.83160 -1.26074 2.90287 -1.17516 3.01568 0.89610 -1.09785 3.09054 0.99776 1.02288 -1.07191 3.11850 3.10053 1.00574 -1.08704 3.05639 0.96332 -1.14716 0.97509 -1.11798 3.05472 -1.09859 3.09152 0.98104 1.07338 -1.03162 -3.12023 3.13551 1.03051 -1.05811 -1.07160 3.10658 1.01796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001390 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.650340e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 9 10 10 11 11 11 12 12 12 15 15 15 19 19 19 20 20 20 23 27 28 29 29 29 30 30 30 33 33 33 36 36 36 37 37 37 38 38 38 48 48 2 6 8 3 9 4 5 6 7 10 11 27 12 13 14 15 16 17 18 19 48 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3439 1.3372 1.0833 1.3685 1.66 1.3771 1.0816 1.3678 1.0815 1.0165 1.4102 1.7938 1.5093 1.0999 1.0978 1.4743 1.0915 1.0911 1.0194 1.4802 1.7289 1.5015 1.091 1.0905 1.417 1.0956 1.0963 0.9629 0.9801 1.4138 1.5073 1.0957 1.096 1.5178 1.0894 1.0884 1.4911 1.4919 1.4934 1.0862 1.0861 1.0863 1.087 1.0857 1.0865 1.087 1.0864 1.0859 1.2082 1.2098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 6 1 1 3 2 2 4 3 3 6 1 9 9 11 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 20 20 21 19 19 19 23 23 24 20 27 28 28 28 30 30 31 29 29 29 33 33 34 30 30 30 36 36 37 33 33 33 39 39 40 33 33 33 42 42 43 33 33 33 45 45 46 15 15 49 1 1 1 2 2 2 3 3 3 4 4 4 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 23 28 29 29 29 29 29 29 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 48 48 48 6 8 8 3 9 9 4 5 5 6 7 7 4 11 27 27 12 13 14 13 14 14 15 16 17 16 17 17 18 19 48 19 48 48 20 21 22 21 22 22 23 24 25 24 25 25 26 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 49 50 50 115.4311 121.8897 122.679 103.4941 132.3256 123.9015 108.4971 121.6957 129.807 109.4426 128.9072 121.6492 103.1349 107.0296 102.6593 100.5987 107.667 110.9531 111.208 109.9622 110.3844 106.6876 111.6301 110.822 110.2543 109.0698 106.9649 107.9548 109.6704 111.7237 109.2058 109.0901 104.8564 112.0568 112.7182 107.0031 108.2365 110.8283 109.9061 107.9798 109.089 108.2116 110.0572 111.1454 111.0585 107.2264 108.1013 107.5302 111.3298 109.9536 111.0302 106.682 111.2396 106.3895 115.5087 109.8162 111.1723 106.2452 105.2231 108.527 107.984 111.6572 110.0556 109.0555 108.8351 109.1993 108.7832 108.6325 108.7122 110.2425 110.2428 110.1813 107.9868 108.9615 109.1377 110.3894 109.6639 110.646 109.4221 108.4658 108.3781 110.4957 109.81 110.2245 109.6751 109.393 140.8969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 2 10 2 9 27 9 10 28 10 29 21 29 -1 -1 -2 176.1832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9601 184.3872 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 6 6 8 8 2 8 1 1 9 9 1 1 3 3 2 2 5 5 3 7 9 9 9 27 27 27 9 11 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 48 48 48 12 12 18 18 19 19 15 15 15 21 21 21 22 22 22 19 24 25 27 27 27 28 28 28 31 31 31 32 32 32 29 29 29 34 34 34 35 35 35 30 30 30 37 37 37 38 38 38 30 30 30 36 36 36 38 38 38 30 30 30 36 36 36 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 6 6 3 3 3 3 10 10 10 10 4 4 4 4 6 6 11 11 11 11 11 11 28 28 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 48 48 48 48 48 48 20 20 20 20 20 20 20 20 20 23 23 23 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 3 9 3 9 4 4 4 5 4 5 11 27 11 27 6 7 6 7 1 1 12 13 14 12 13 14 29 29 15 16 17 15 16 17 15 16 17 18 19 48 18 19 48 18 19 48 20 21 22 20 21 22 20 21 22 49 50 49 50 49 50 23 24 25 23 24 25 23 24 25 26 26 26 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 0.03 173.9601 -179.8002 -5.8701 -0.0922 179.7365 0.0467 -179.8087 -174.5485 5.5961 170.6401 -85.2507 -17.9075 86.2017 -0.1059 -179.7436 179.734 0.0963 0.1165 179.7854 -177.3544 62.2721 -56.3097 75.758 -44.6156 -163.1973 -35.7466 73.2462 -173.3209 64.8875 -54.5767 -52.3245 -174.1161 66.4198 65.12 -56.6716 -176.1358 -55.4674 -176.5518 58.9172 67.3304 -53.754 -178.285 -176.1527 62.7629 -61.7681 175.0971 -62.8214 53.3218 53.6763 175.7577 -68.099 -61.98 60.1014 176.2447 58.3712 -119.9413 175.8345 -2.478 -65.9645 115.723 72.3859 -166.569 -49.6959 -47.5126 73.5326 -169.5944 -166.7882 -45.743 71.13 -166.58 74.1821 -45.1044 130.2278 -111.7629 5.7011 -84.8491 35.2446 155.3615 155.1862 -84.7201 35.3968 39.5597 159.6534 -80.2297 169.6641 49.7816 -71.6605 47.6399 -72.2425 166.3154 -67.3396 172.778 51.3359 -62.9035 177.0738 57.1665 58.6052 -61.4176 178.6751 177.6458 57.623 -62.2843 175.1207 55.1957 -65.7256 55.8709 -64.0541 175.0246 -62.9426 177.1324 56.2111 61.5004 -59.1073 -178.7767 179.6522 59.0445 -60.6249 -61.3972 177.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;19;20;29;30;36;37;38;48;2;6;15;33;10;23;28;49;50;5;7;8;9;13;14;16;17;18;21;22;24;25;26;27;31;32;34;35;39;40;41;42;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0H0C0C0H0H0O0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5067,2.4306,-.8636;-1.3277,1.9973,-.386;-1.3449,2.4049,.9203;-2.5321,3.061,1.1591;-.5177,2.2064,1.5883;-3.28,3.0795,.014;-2.8838,3.5182,2.074;-2.8057,2.2592,-1.8907;-.1067,1.0205,-1.0254;.6556,.4225,-1.3105;1.7489,.7008,-.4535;2.9751,-.0105,-.9679;1.5398,.3738,.5749;1.9327,1.7827,-.4107;4.1219,.2584,-.1188;3.1423,.275,-2.0193;2.7921,-1.0897,-.9704;4.2961,1.2592,-.1241;5.3252,-.4099,-.5901;6.53,-.0696,.2417;5.1533,-1.49,-.5552;5.5585,-.1687,-1.639;6.3638,-.5853,1.5562;7.4228,-.4939,-.2316;6.6665,1.0195,.2703;7.1331,-.3249,2.0731;.1111,-1.1726,-.8399;-.2248,-1.9983,-.4245;-.906,-1.6293,.7563;-2.264,-2.2794,.8345;-.3463,-1.9699,1.6349;-.9801,-.5393,.8432;-3.3837,-1.5535,.111;-2.2195,-3.2773,.3996;-2.5997,-2.3675,1.866;-4.5683,-2.4589,.0726;-2.9934,-1.1977,-1.2844;-3.7559,-.3098,.8496;-4.3128,-3.3457,-.5;-5.393,-1.9326,-.3992;-4.8315,-2.7318,1.0906;-3.8563,-.752,-1.7723;-2.688,-2.0999,-1.8057;-2.1786,-.4796,-1.2525;-2.9026,.3625,.8867;-4.0659,-.5854,1.8536;-4.5767,.1675,.3226;4.0914,.4673,1.336;3.7507,-.4731,2.0997;4.406,1.5865,1.8176; 0.000000 1.343817 0.000000 2.129000 1.368540 0.000000 2.118777 2.229192 1.377257 0.000000 3.165141 2.144213 1.081645 2.229920 0.000000 1.337662 2.267786 2.240799 1.367832 3.297192 0.000000 3.155087 3.284243 2.222289 1.081589 2.748713 2.143151 0.000000 1.083431 2.125412 3.171298 3.165288 4.164315 2.127410 4.160567 0.000000 2.788238 1.689309 2.689932 3.849439 2.899455 3.922990 4.853585 3.093142 0.000000 3.772528 2.695922 3.592833 4.818885 3.600230 4.929810 5.793563 3.961134 1.009932 0.000000 4.611940 3.339272 3.789881 5.147615 3.401938 5.582730 5.982322 5.023777 1.967885 1.416727 0.000000 6.001635 4.783710 5.297387 6.654885 4.862942 7.045501 7.485446 6.278606 3.250223 2.384328 1.508023 0.000000 4.761713 3.432453 3.544932 4.913546 2.935748 5.555784 5.630558 5.340206 2.385487 2.083025 1.099250 2.141927 0.000000 4.509200 3.267559 3.591922 4.902350 3.190618 5.388397 5.690777 4.987002 2.262347 2.071442 1.098252 2.147735 1.763754 0.000000 7.015046 5.726522 5.964345 7.332337 5.313595 7.922423 8.032099 7.425266 4.391360 3.669113 2.436993 1.452056 2.676086 2.683518 0.000000 6.155760 5.061142 5.771800 7.075545 5.490073 7.297015 7.974229 6.271575 3.478493 2.590003 2.138846 1.102287 3.050865 2.514767 2.138215 0.000000 6.362489 5.181119 5.736060 7.078871 5.325964 7.431199 7.919438 6.587706 3.586002 2.639562 2.135749 1.094545 2.469431 3.050018 2.076247 1.756473 0.000000 6.942349 5.678041 5.850185 7.177560 5.196326 7.792953 7.841304 7.386226 4.500446 3.919271 2.628392 2.017205 2.978130 2.437559 1.015835 2.427268 2.914639 0.000000 8.335552 7.077943 7.395626 8.766077 6.762361 9.305435 9.482379 8.656069 5.633961 4.797635 3.747318 2.413563 4.037366 4.043362 1.454898 2.697566 2.650117 2.015455 0.000000 9.441105 8.149225 8.282447 9.631444 7.527528 10.305638 10.239651 9.855282 6.844021 6.095960 4.892475 3.755567 5.020927 4.999198 2.456973 4.087495 4.059770 2.624871 1.503100 0.000000 8.610561 7.361619 7.718472 9.094842 7.100564 9.608649 9.828043 8.898671 5.847393 4.945496 4.049718 2.665303 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2.513536 2.663054 0.000000 3.684627 3.744773 4.557386 4.927021 5.132137 4.459396 5.778816 3.508485 3.718443 4.060648 5.150544 6.001785 5.020177 5.878118 7.190262 6.474370 5.597386 7.690904 8.219580 9.512486 7.923015 8.483352 9.531653 10.304868 9.846844 10.356103 3.125023 3.007664 2.953287 2.490116 4.018321 3.002614 1.491894 2.786296 3.384764 2.429301 0.000000 3.469720 3.572564 3.620621 3.581623 4.153175 3.515964 4.087013 3.888827 4.324985 4.979234 5.650571 6.822476 5.144235 6.167348 7.710523 7.506704 6.632408 8.035885 8.966275 10.035175 8.816475 9.412526 9.863254 10.979012 10.211846 10.546155 4.287424 4.104714 3.129680 2.467511 3.863001 2.766403 1.493439 3.371001 2.567589 2.427225 2.433418 0.000000 6.065852 6.140661 6.633337 6.840100 7.056890 6.511278 7.444745 5.975101 6.142909 6.349883 7.220060 7.865811 6.846835 8.078294 8.862489 8.485956 7.226598 9.508425 9.751067 10.938162 9.237565 10.180867 10.672862 11.705034 11.425898 11.475783 4.933505 4.309696 4.018804 2.668790 4.714697 4.556777 2.108543 2.285320 3.079811 1.086172 2.637067 3.369859 0.000000 5.263346 5.675074 6.076366 5.937713 6.696568 5.437280 6.448209 5.173594 6.135424 6.606329 7.550347 8.469810 7.193827 8.231897 9.516387 9.049108 8.024060 10.013703 10.577247 11.769749 10.217624 10.960666 11.583451 12.607784 12.117502 12.352112 5.560837 5.168092 4.640592 3.381014 5.440862 4.782279 2.106543 3.542491 3.620316 1.086057 2.658047 2.623437 1.782019 0.000000 5.996731 6.077406 6.205290 6.216200 6.568764 6.102315 6.591755 6.173802 6.429181 6.807626 7.477547 8.323775 6.897521 8.227676 9.153953 9.074116 7.819929 9.695290 10.195061 11.245221 9.782405 10.740052 10.855729 12.115343 11.631534 11.565612 5.521196 4.904793 4.088614 2.619093 4.582397 4.430795 2.107764 2.760744 2.387913 1.086337 3.370682 2.663484 1.782251 1.781490 0.000000 3.595862 4.034144 4.880668 4.987009 5.624278 4.254792 5.813594 3.217619 4.291831 4.761367 5.940053 6.864875 5.882607 6.558057 8.103650 7.246811 6.529030 8.544221 9.154524 10.469645 8.899105 9.352582 10.545868 11.256755 10.761281 11.366740 4.088725 4.070387 3.986672 3.415562 5.044496 3.896305 2.099728 3.708935 4.173864 2.603151 1.086997 2.666039 2.912349 2.364303 3.607444 0.000000 4.624721 4.570542 5.456370 5.949114 5.934720 5.499460 6.819862 4.346122 4.196210 4.291781 5.394640 5.992163 5.330218 6.241498 7.206535 6.424478 5.418942 7.821773 8.076536 9.410820 7.655094 8.319281 9.424190 10.126232 9.854415 10.291944 3.087276 2.822152 3.154776 2.678416 4.162241 3.514393 2.111223 2.541119 3.680962 2.685176 1.085747 3.375259 2.431246 3.058623 3.660371 1.784033 0.000000 2.935445 2.785624 3.733823 4.294509 4.294522 3.905283 5.241760 2.843852 2.638839 3.042814 4.171243 5.119858 4.132508 4.839080 6.339591 5.559562 4.850533 6.767814 7.431738 8.729760 7.242738 7.652022 8.844202 9.538718 8.992465 9.658346 2.423824 2.617340 2.652564 2.766325 3.741303 2.423560 2.114029 3.257279 3.677870 3.372550 1.086523 2.627647 3.652042 3.622929 4.195106 1.776779 1.786414 0.000000 2.743468 2.599700 2.563223 2.736775 3.085096 2.885027 3.370319 3.372854 3.444682 4.175465 4.749969 6.023152 4.251291 5.173291 6.880739 6.701277 5.969242 7.121592 8.200841 9.245605 8.155387 8.626290 9.143994 10.210785 9.345926 9.806217 3.769605 3.780485 2.800189 2.707619 3.518967 2.094785 2.119302 3.725385 2.907775 3.375459 2.674771 1.086965 4.200228 3.624575 3.651306 3.048565 3.649765 2.404654 0.000000 4.354775 4.375597 4.130605 3.998721 4.495207 4.175148 4.250426 4.885215 5.156000 5.778549 6.268106 7.420810 5.607034 6.777310 8.157156 8.198385 7.218508 8.477425 9.420183 10.382701 9.255871 9.964239 10.074515 11.358304 10.556444 10.700932 4.989978 4.676204 3.494612 2.673264 3.968193 3.231657 2.106789 3.574701 2.306749 2.633413 3.371854 1.086444 3.636176 2.939966 2.404150 3.637449 4.193084 3.633603 1.785728 0.000000 3.292987 3.798079 3.954923 3.603134 4.691821 3.181084 4.090751 3.546838 4.756374 5.500393 6.318361 7.537280 5.937318 6.752983 8.517996 8.121054 7.386876 8.801170 9.781825 10.901024 9.660074 10.148576 10.809797 11.830638 11.046774 11.504422 4.987134 4.904827 4.096767 3.403591 4.907557 3.680109 2.105248 4.176788 3.565686 2.645007 2.633332 1.085873 3.623340 2.373557 3.018603 2.401417 3.639012 2.925342 1.777816 1.781895 0.000000 7.153790 5.832796 5.773949 7.096934 4.961149 7.877704 7.652256 7.724215 4.766635 4.212081 3.004243 2.615236 2.502996 3.472578 1.728902 3.585431 2.778252 2.220805 2.664966 3.121049 2.825681 3.613378 2.796584 4.160094 3.374297 3.458282 4.141383 4.288365 4.379677 5.798257 3.788678 4.394755 6.907916 6.152068 6.069400 8.189599 6.999942 7.121591 8.306010 9.008791 8.350808 7.989062 7.068709 6.279389 6.364306 7.355723 8.057826 0.000000 7.342934 6.087858 6.147661 7.436175 5.444663 8.117480 8.034304 7.832145 4.949118 4.328684 3.410902 2.905024 2.871311 4.159323 2.419802 3.909707 2.586613 3.201078 3.024772 3.645672 2.720738 3.989087 3.124095 4.542987 4.185893 3.896592 3.762768 3.670466 3.871601 5.180498 3.204573 4.183794 6.424512 5.358202 5.477918 7.588551 6.563189 6.858183 7.583742 8.481582 7.736689 7.609992 6.487925 5.985352 6.248916 7.069226 7.835474 1.208203 0.000000 7.280591 5.949067 5.633083 6.898468 4.682200 7.841083 7.314853 7.979668 5.145208 4.777152 3.456129 3.415829 2.836895 3.606521 2.417006 4.314936 3.821336 2.397506 3.429347 3.514281 3.833803 4.319229 3.137399 4.605583 3.423471 3.503672 4.930739 5.119386 4.942780 6.329426 4.300256 4.758875 7.380600 6.832432 6.454149 8.693948 7.588505 7.361670 8.940002 9.476334 8.771327 8.528245 7.802930 6.828765 6.532289 7.503836 8.288893 1.209846 2.278627 0.000000 C13H28N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;19;20;29;30;36;37;38;48;2;6;15;33;10;23;28;49;50;5;7;8;9;13;14;16;17;18;21;22;24;25;26;27;31;32;34;35;39;40;41;42;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0H0C0C0H0H0O0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2635,2.3674,.7332;2.0005,2.0817,.3736;1.9655,2.4066,-.9553;3.2089,2.8692,-1.3248;1.0664,2.2908,-1.5452;4.0436,2.8465,-.2414;3.5443,3.217,-2.2924;3.6189,2.2146,1.7451;.7428,1.363,1.1845;-.0627,.8934,1.5892;-1.1519,1.1209,.7228;-2.3717,.4848,1.3435;-.9638,.6836,-.2688;-1.318,2.1949,.5672;-3.5316,.5327,.4348;-2.6325,.9792,2.2811;-2.1802,-.5673,1.56;-3.7079,1.4967,.154;-4.7497,-.0164,1.0717;-5.9704,.1286,.2096;-4.5504,-1.0669,1.2886;-4.9014,.5002,2.02;-5.8864,-.7852,-.8701;-6.8523,-.0709,.8285;-6.0546,1.1599,-.1527;-6.5531,-.5415,-1.5208;.2763,-.8344,1.2463;.4391,-1.7173,.8533;1.0215,-1.5161,-.4193;2.263,-2.3531,-.5925;.3218,-1.8251,-1.2038;1.2311,-.4544,-.5925;3.5425,-1.7451,-.0477;2.1386,-3.3081,-.0835;2.4636,-2.5457,-1.6448;4.5995,-2.7965,-.0742;3.3699,-1.2631,1.3535;3.9751,-.6047,-.9096;4.3032,-3.6068,.5856;5.5335,-2.3581,.265;4.704,-3.16,-1.0925;4.3374,-.9216,1.7126;3.0067,-2.0825,1.9663;2.6645,-.4367,1.3616;3.208,.1653,-.9021;4.1316,-.976,-1.9186;4.9018,-.205,-.5088;-3.1385,-.2918,-1.0331;-2.8316,-1.4344,-.7882;-3.2301,.4772,-1.9627; 0.4189854 0.1243748 0.1093092 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= 938 938 938 938 938 MxSgAt= 50 MxSgA2= 50. 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= 941 940 940 941 941 MxSgAt= 50 MxSgA2= 50. 1 1.81371819e+00 -5.62104069e+00 2.70572108e+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 44 45 46 47 48 49 50 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 1 6 6 1 1 8 1 1 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 -0.000318277 -0.000021361 -0.000364278 0.000722312 -0.000784387 -0.000336452 0.000171224 0.000064225 0.000301173 0.000022489 -0.000147650 -0.000006671 0.000037757 -0.000037570 -0.000025796 0.000397675 -0.000110616 -0.000240774 0.000043648 -0.000034022 -0.000019790 -0.000000152 0.000004894 0.000027638 -0.001800237 0.002337802 0.001593626 0.008575971 -0.002288432 0.000648522 -0.007655749 0.005110031 0.001844823 -0.037332000 -0.016420774 -0.004936996 -0.000332430 -0.000049961 -0.000325365 0.000490020 -0.000264424 -0.000037036 0.021133743 0.049460212 -0.022004835 0.010159221 0.001285940 0.011210136 0.001981363 0.001258791 0.001890627 0.007312762 0.017616927 -0.036449195 0.032692939 -0.023983107 -0.004947696 0.006670360 0.001685818 0.005262145 -0.003199530 0.002507022 0.001945011 -0.010282754 0.003804237 0.007829374 0.010043240 -0.003072862 -0.006952536 -0.002773970 0.000191910 -0.002248490 0.000139243 -0.000155600 -0.000329809 0.000885052 0.000851647 -0.000238284 -0.000702490 -0.001483130 0.000591410 0.000529791 0.000631583 -0.000851216 -0.000268524 0.000184730 0.000566772 0.000099047 -0.000048746 0.000089656 0.000132128 0.000011898 -0.000025475 -0.000128233 -0.000022505 -0.000056662 0.000096370 0.000044488 0.000027121 -0.000094193 0.000083721 0.000067734 0.000034836 0.000000113 -0.000010571 0.000135927 -0.000108055 -0.000260145 -0.000221090 -0.000167435 0.000178544 -0.000041883 0.000156456 0.000068850 0.000085560 0.000006260 -0.000049385 0.000015253 -0.000008655 0.000006704 -0.000048433 0.000024827 -0.000020790 0.000086353 0.000007477 -0.000073428 -0.000003908 0.000016721 -0.000008426 0.000059688 0.000167870 -0.000132778 0.000209306 -0.000055788 0.000035068 -0.000002176 -0.000017248 0.000037056 -0.000005732 -0.000015657 0.000052993 -0.030613247 -0.033410817 0.142934843 -0.007395388 0.000214558 -0.041953527 0.000257120 -0.005021354 -0.054303417 0.142934843 0.015615044 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -1107.64395561873 -1107.64395679209 -0.000001173366 -1107.64395679208 0.000000000014 -1107.64395679567 -0.000000003591 -1107.64395679814 -0.000000002471 -1107.64395679823 -0.000000000091 -1107.64395680 6 1.103093599732e+03 -6.588268413401e+03 2.378090260596e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762071314 LenY= 14761148754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT269888.800S 2024-07-15T01:40:30.000 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 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H H C C H H O H H 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 0.275857 -0.688807 -0.001336 -0.031289 0.104332 -0.699416 0.082679 0.090650 0.397008 -0.671197 0.025846 0.042957 0.089416 0.086615 0.084731 0.121081 0.106354 0.227365 0.007613 0.081286 0.107733 0.123218 -0.589852 0.066091 0.071155 0.372003 0.397625 -0.650526 0.052354 0.024767 0.066472 0.076509 0.156800 0.101732 0.112022 -0.135443 -0.187823 -0.205551 0.124975 0.122453 0.124044 0.132006 0.132344 0.100612 0.093299 0.138361 0.131333 0.628132 -0.720170 -0.698417 -0.00000 -18.96764 -18.95469 -18.95305 -18.94926 -18.94861 -14.30276 -14.24387 -14.13501 -14.12591 -10.18108 -10.09836 -10.09833 -10.09753 -10.09450 -10.09115 -10.08888 -10.08870 -10.08665 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5.50935 5.52410 5.54506 5.55715 5.57376 5.59368 5.60342 5.61025 5.62850 5.63421 5.63805 5.65047 5.67221 5.69392 5.71699 5.73635 5.78410 5.79232 5.80265 5.85497 5.86450 5.86650 5.88907 5.89159 5.89924 5.93333 5.93930 5.95635 5.99204 6.03046 6.04871 6.06845 6.09887 6.11398 6.14735 6.17981 6.21394 6.28959 6.38068 6.40143 6.45340 6.49354 6.53022 6.58893 6.59542 6.62516 6.63368 6.67618 6.72645 6.75769 6.82038 6.83442 6.88799 6.89444 6.92273 6.93963 6.96793 6.98436 7.12314 7.13539 7.16867 7.17627 7.25209 7.28899 7.31142 7.40505 7.41868 7.48886 7.60988 22.50476 22.51192 22.54235 22.57159 22.59015 22.60719 22.62846 22.63679 22.64079 22.68114 22.95756 22.99114 23.75598 32.40046 32.59036 32.65499 32.73256 44.01936 44.15446 44.16856 44.23262 44.27581 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 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H H C C H H O H H 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 0.275524 -0.686687 0.004284 -0.033321 0.102028 -0.698853 0.082645 0.091500 0.402227 -0.673107 0.015864 0.027894 0.091750 0.070801 -0.008324 0.092148 0.105138 0.205137 -0.002959 0.134946 0.100560 0.092610 -0.619316 0.050502 0.064449 0.376439 0.390713 -0.640942 0.051469 0.023367 0.070201 0.074863 0.158330 0.103243 0.114363 -0.135591 -0.187638 -0.205605 0.125533 0.122208 0.123891 0.131670 0.133093 0.099659 0.093208 0.138438 0.131196 0.699995 -0.635515 -0.644031 -0.00000 2.53923935e-01 -3.85520108e+00 1.51900827e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6454 -9.7989 3.8609 10.5519 -78.4159 -149.7387 -136.3518 -79.7144 -18.1512 4.3022 43.0862 -28.2366 -14.8497 -79.7144 -18.1512 4.3022 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AuxInfo=1/0/N:1;3;4;11;12;19;20;29;30;36;37;38;48;2;6;15;33;10;23;28;49;50;5;7;8;9;13;14;16;17;18;21;22;24;25;26;27;31;32;34;35;39;40;41;42;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0H0C0C0H0H0O0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6286,2.4219,-.9806;-1.4052,2.1163,-.5158;-1.4268,2.5824,.7708;-2.6616,3.1423,1.012;-.5697,2.4883,1.4237;-3.4345,3.0418,-.1121;-3.0309,3.6096,1.9147;-2.9349,2.1769,-1.9904;-.1455,1.2532,-1.1669;.6544,.7036,-1.4692;1.7043,.9714,-.5666;2.9202,.2129,-1.0401;1.4374,.6547,.4524;1.9201,2.0466,-.5161;4.0284,.3035,-.0721;3.2596,.5886,-2.0071;2.6836,-.846,-1.155;4.2412,1.2827,.115;5.2482,-.3703,-.571;6.425,-.1914,.3441;5.004,-1.4273,-.6869;5.4807,.0316,-1.5577;6.2308,-.9765,1.5076;7.3277,-.4998,-.1946;6.5452,.868,.5993;6.8725,-.6959,2.1685;.2025,-.9578,-.9662;-.0302,-1.7836,-.4923;-.6708,-1.4166,.7134;-1.9641,-2.1684,.898;-.034,-1.6716,1.5678;-.8312,-.3333,.7597;-3.1759,-1.5623,.2141;-1.864,-3.1782,.5019;-2.2334,-2.2349,1.9505;-4.2887,-2.552,.2871;-2.8991,-1.2452,-1.2171;-3.5928,-.3149,.9218;-4.001,-3.443,-.2634;-5.1769,-2.1085,-.1534;-4.4698,-2.7966,1.33;-3.8249,-.8985,-1.6692;-2.5477,-2.1433,-1.7159;-2.1501,-.4598,-1.2696;-2.7854,.4116,.8797;-3.8255,-.5657,1.953;-4.4723,.0831,.4246;3.5093,-.3356,1.4482;3.1543,-1.4819,1.3077;3.5908,.5249,2.2947; Gaussian 16 GINC-O0518 OSASU81 Checking optimization ES64L-G16RevA.03 144 C1[X(C13H28N4O5)] 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 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;19;20;29;30;36;37;38;48;2;6;15;33;10;23;28;49;50;5;7;8;9;13;14;16;17;18;21;22;24;25;26;27;31;32;34;35;39;40;41;42;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0H0C0C0H0H0O0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6286,2.4219,-.9806;-1.4052,2.1163,-.5158;-1.4268,2.5824,.7708;-2.6616,3.1423,1.012;-.5697,2.4883,1.4237;-3.4345,3.0418,-.1121;-3.0309,3.6096,1.9147;-2.9349,2.1768,-1.9904;-.1455,1.2532,-1.1669;.6544,.7036,-1.4692;1.7043,.9714,-.5666;2.9202,.2129,-1.0401;1.4374,.6547,.4524;1.9201,2.0466,-.5161;4.0284,.3035,-.0721;3.2596,.5886,-2.0071;2.6837,-.846,-1.155;4.2412,1.2827,.115;5.2482,-.3703,-.571;6.425,-.1914,.3441;5.004,-1.4273,-.6869;5.4807,.0316,-1.5577;6.2308,-.9765,1.5076;7.3277,-.4998,-.1946;6.5452,.868,.5993;6.8725,-.6959,2.1685;.2025,-.9578,-.9662;-.0302,-1.7836,-.4923;-.6708,-1.4166,.7134;-1.9641,-2.1684,.898;-.034,-1.6716,1.5678;-.8312,-.3333,.7597;-3.1759,-1.5623,.2141;-1.864,-3.1782,.5019;-2.2334,-2.2349,1.9505;-4.2887,-2.552,.2871;-2.8991,-1.2452,-1.2171;-3.5928,-.3149,.9218;-4.001,-3.443,-.2634;-5.1769,-2.1085,-.1534;-4.4698,-2.7966,1.33;-3.8249,-.8985,-1.6692;-2.5477,-2.1433,-1.7159;-2.1501,-.4598,-1.2696;-2.7854,.4116,.8797;-3.8255,-.5657,1.953;-4.4723,.0831,.4246;3.5093,-.3356,1.4482;3.1543,-1.4819,1.3077;3.5908,.5249,2.2947; 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 44 45 46 47 48 49 50 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 1 12 12 1 1 16 1 1 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 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 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 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 1 0 0 1 1 0 1 1 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 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 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 (Enter /usr/local/gaussian/g16a03/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 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 9 10 10 11 11 11 12 12 12 15 15 15 19 19 19 20 20 20 23 27 28 29 29 29 30 30 30 33 33 33 36 36 36 37 37 37 38 38 38 48 48 2 6 8 3 9 4 5 6 7 10 11 27 12 13 14 15 16 17 18 19 48 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3439 1.3372 1.0833 1.3685 1.66 1.3771 1.0816 1.3678 1.0815 1.0165 1.4102 1.7938 1.5093 1.0999 1.0978 1.4743 1.0915 1.0911 1.0194 1.4802 1.7289 1.5015 1.091 1.0905 1.417 1.0956 1.0963 0.9629 0.9801 1.4138 1.5073 1.0957 1.096 1.5178 1.0894 1.0884 1.4911 1.4919 1.4934 1.0862 1.0861 1.0863 1.087 1.0857 1.0865 1.087 1.0864 1.0859 1.2082 1.2098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 6 1 1 3 2 2 4 3 3 6 1 9 9 11 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 20 20 21 19 19 19 23 23 24 20 27 28 28 28 30 30 31 29 29 29 33 33 34 30 30 30 36 36 37 33 33 33 39 39 40 33 33 33 42 42 43 33 33 33 45 45 46 15 15 49 1 1 1 2 2 2 3 3 3 4 4 4 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 23 28 29 29 29 29 29 29 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 48 48 48 6 8 8 3 9 9 4 5 5 6 7 7 4 11 27 27 12 13 14 13 14 14 15 16 17 16 17 17 18 19 48 19 48 48 20 21 22 21 22 22 23 24 25 24 25 25 26 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 49 50 50 115.4311 121.8897 122.679 103.4941 132.3256 123.9015 108.4971 121.6957 129.807 109.4426 128.9072 121.6492 103.1349 107.0296 102.6593 100.5987 107.667 110.9531 111.208 109.9622 110.3844 106.6876 111.6301 110.822 110.2543 109.0698 106.9649 107.9548 109.6704 111.7237 109.2058 109.0901 104.8564 112.0568 112.7182 107.0031 108.2365 110.8283 109.9061 107.9798 109.089 108.2116 110.0572 111.1454 111.0585 107.2264 108.1013 107.5302 111.3298 109.9536 111.0302 106.682 111.2396 106.3895 115.5087 109.8162 111.1723 106.2452 105.2231 108.527 107.984 111.6572 110.0556 109.0555 108.8351 109.1993 108.7832 108.6325 108.7122 110.2425 110.2428 110.1813 107.9868 108.9615 109.1377 110.3894 109.6639 110.646 109.4221 108.4658 108.3781 110.4957 109.81 110.2245 109.6751 109.393 140.8969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 A90 A91 2 10 2 10 9 27 9 27 10 28 10 28 29 21 29 21 -1 -1 -2 -2 176.1832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9601 184.3872 167.2889 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 6 6 8 8 2 8 1 1 9 9 1 1 3 3 2 2 5 5 3 7 9 9 9 27 27 27 9 11 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 48 48 48 12 12 18 18 19 19 15 15 15 21 21 21 22 22 22 19 24 25 27 27 27 28 28 28 31 31 31 32 32 32 29 29 29 34 34 34 35 35 35 30 30 30 37 37 37 38 38 38 30 30 30 36 36 36 38 38 38 30 30 30 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 6 6 3 3 3 3 10 10 10 10 4 4 4 4 6 6 11 11 11 11 11 11 28 28 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 48 48 48 48 48 48 20 20 20 20 20 20 20 20 20 23 23 23 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 3 9 3 9 4 4 4 5 4 5 11 27 11 27 6 7 6 7 1 1 12 13 14 12 13 14 29 29 15 16 17 15 16 17 15 16 17 18 19 48 18 19 48 18 19 48 20 21 22 20 21 22 20 21 22 49 50 49 50 49 50 23 24 25 23 24 25 23 24 25 26 26 26 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 0.03 173.9601 -179.8002 -5.8701 -0.0922 179.7365 0.0467 -179.8087 -174.5485 5.5961 170.6401 -85.2507 -17.9075 86.2017 -0.1059 -179.7436 179.734 0.0963 0.1165 179.7854 -177.3544 62.2721 -56.3097 75.758 -44.6156 -163.1973 -35.7466 73.2462 -173.3209 64.8875 -54.5767 -52.3245 -174.1161 66.4198 65.12 -56.6716 -176.1358 -55.4674 -176.5518 58.9172 67.3304 -53.754 -178.285 -176.1527 62.7629 -61.7681 175.0971 -62.8214 53.3218 53.6763 175.7577 -68.099 -61.98 60.1014 176.2447 58.3712 -119.9413 175.8345 -2.478 -65.9645 115.723 72.3859 -166.569 -49.6959 -47.5126 73.5326 -169.5944 -166.7882 -45.743 71.13 -166.58 74.1821 -45.1044 130.2278 -111.7629 5.7011 -84.8491 35.2446 155.3615 155.1862 -84.7201 35.3968 39.5597 159.6534 -80.2297 169.6641 49.7816 -71.6605 47.6399 -72.2425 166.3154 -67.3396 172.778 51.3359 -62.9035 177.0738 57.1665 58.6052 -61.4176 178.6751 177.6458 57.623 -62.2843 175.1207 55.1957 -65.7256 55.8709 -64.0541 175.0246 -62.9426 177.1324 56.2111 61.5004 -59.1073 -178.7767 179.6522 59.0445 -60.6249 -61.3972 177.995 58.3257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00169 0.00187 0.00201 0.00254 0.00294 0.00329 0.00386 0.00407 0.00408 0.00442 0.00471 0.00480 0.00654 0.00725 0.01104 0.01230 0.01292 0.01588 0.01695 0.01912 0.01960 0.02017 0.02470 0.02716 0.03005 0.03616 0.03664 0.03737 0.03776 0.03807 0.03938 0.04018 0.04054 0.04250 0.04502 0.04548 0.04587 0.04604 0.04616 0.04629 0.04653 0.04706 0.04886 0.05028 0.05136 0.05276 0.05391 0.05444 0.05830 0.06402 0.06445 0.07070 0.07315 0.07528 0.07577 0.07828 0.08533 0.09454 0.09610 0.10129 0.10297 0.10408 0.10466 0.11730 0.11884 0.12009 0.12264 0.12466 0.12518 0.12903 0.13614 0.13687 0.13774 0.14332 0.14505 0.15333 0.15932 0.16860 0.16931 0.17026 0.17096 0.17603 0.19017 0.19389 0.19449 0.20050 0.21460 0.21774 0.23448 0.24373 0.24556 0.24663 0.25481 0.26539 0.26964 0.27965 0.28798 0.29155 0.29671 0.29826 0.29987 0.31366 0.32050 0.32362 0.32528 0.32609 0.32812 0.33128 0.33873 0.34239 0.34259 0.34336 0.34515 0.34718 0.34955 0.35073 0.35204 0.35220 0.35326 0.35423 0.35458 0.35493 0.35529 0.35553 0.35575 0.35599 0.36094 0.36439 0.36946 0.37317 0.38653 0.39854 0.40451 0.41302 0.42303 0.42648 0.44734 0.46076 0.46340 0.52207 0.53915 0.69140 0.88731 1.30987 Angle between quadratic step and forces= 70.88 degrees. 1 2 0.00062854 0.00000027 0.00000010 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 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.53965 2.52693 2.04720 2.58618 3.13702 2.60242 2.04388 2.58485 2.04378 1.92088 2.66498 3.38976 2.85219 2.07855 2.07453 2.78593 2.06273 2.06179 1.92634 2.79713 3.26715 2.83739 2.06175 2.06068 2.67772 2.07043 2.07172 1.81967 1.85204 2.67178 2.84839 2.07058 2.07112 2.86816 2.05858 2.05672 2.81768 2.81927 2.82219 2.05257 2.05235 2.05288 2.05413 2.05176 2.05323 2.05407 2.05308 2.05200 2.28317 2.28628 2.01465 2.12738 2.14115 1.80631 2.30952 2.16249 1.89363 2.12399 2.26556 1.91013 2.24986 2.12318 1.80004 1.86802 1.79174 1.75578 1.87914 1.93650 1.94095 1.91920 1.92657 1.86205 1.94831 1.93421 1.92430 1.90363 1.86689 1.88417 1.91411 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Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.343926 0.000000 2.130118 1.368545 0.000000 2.119051 2.228290 1.377139 0.000000 3.166109 2.144323 1.081575 2.230125 0.000000 1.337193 2.266639 2.240882 1.367846 3.297332 0.000000 3.155194 3.283323 2.221954 1.081523 2.748851 2.143171 0.000000 1.083330 2.125563 3.172211 3.165623 4.165012 2.127440 4.160782 0.000000 2.750690 1.660042 2.676373 3.827142 2.901152 3.889646 4.834732 3.051495 0.000000 3.737541 2.673304 3.588642 4.806158 3.612778 4.901836 5.785929 3.914667 1.016486 0.000000 4.587966 3.313968 3.766598 5.125004 3.381270 5.558828 5.961462 5.000217 1.965116 1.410247 0.000000 5.972636 4.754677 5.271614 6.629408 4.840149 7.017576 7.462201 6.248327 3.239887 2.357702 1.509313 0.000000 4.659293 3.339797 3.467132 4.827366 2.886857 5.454615 5.553018 5.234596 2.342242 2.075579 1.099921 2.149742 0.000000 4.587740 3.326029 3.625539 4.952515 3.186981 5.461272 5.732730 5.075546 2.306483 2.077032 1.097796 2.153474 1.763080 0.000000 7.044727 5.745149 5.971776 7.347760 5.305894 7.949494 8.044315 7.461614 4.418356 3.673658 2.468167 1.474251 2.666734 2.771323 0.000000 6.251893 5.130167 5.801211 7.120196 5.481128 7.377058 8.004873 6.394881 3.569691 2.662697 2.154242 1.091550 3.061695 2.478551 2.101529 0.000000 6.239396 5.089497 5.688441 7.012467 5.324619 7.323614 7.869713 6.434551 3.522962 2.572584 2.146760 1.091050 2.527641 3.059200 2.074239 1.765254 0.000000 7.049341 5.742416 5.851982 7.205002 5.129440 7.878040 7.844604 7.531859 4.570348 3.963681 2.645300 2.055300 2.893073 2.523809 1.019373 2.438991 2.927574 0.000000 8.367069 7.103081 7.421166 8.798237 6.782172 9.340361 9.516406 8.687030 5.664168 4.802390 3.789363 2.445346 4.076756 4.113461 1.480180 2.633632 2.672844 2.053535 0.000000 9.515873 8.208344 8.338227 9.701844 7.567793 10.386129 10.311572 9.933040 6.895053 6.114667 4.946351 3.789902 5.059998 5.103198 2.482338 4.019457 4.083328 2.644642 1.501480 0.000000 8.553352 7.325630 7.717362 9.084582 7.131104 9.566226 9.833581 8.815606 5.825244 4.906358 4.081251 2.675330 4.284086 4.648441 2.079849 2.974869 2.437435 2.927320 1.091033 2.147034 0.000000 8.473912 7.269597 7.722776 9.087169 7.178515 9.520084 9.864444 8.695424 5.770540 4.873660 4.015807 2.618579 4.558162 4.221740 2.095298 2.333490 2.959005 2.428908 1.090466 2.135065 1.764644 0.000000 9.809675 8.483427 8.476279 9.812518 7.632718 10.591936 10.343011 10.304822 7.265154 6.540713 5.346583 4.343495 5.172138 5.640643 2.997460 4.861138 4.437216 3.316883 2.377793 1.416990 2.554246 3.312903 0.000000 10.405918 9.122044 9.331323 10.700848 8.597506 11.330327 11.341900 10.756866 7.737449 6.899751 5.824603 4.544169 6.037192 5.985834 3.397987 4.584651 4.754974 3.577664 2.117328 1.095622 2.549975 2.356270 2.080462 0.000000 9.437652 8.124683 8.156019 9.492508 7.343450 10.238459 10.047308 9.914179 6.930627 6.245591 4.980380 4.032098 5.114356 4.901496 2.665303 4.203117 4.574614 2.390527 2.141358 1.096309 3.049293 2.546700 2.079936 1.764572 0.000000 10.483708 9.145166 9.032083 10.342553 8.128928 11.198481 10.801821 11.033267 8.011014 7.338678 6.080336 5.171239 5.857402 6.265319 3.756058 5.669024 5.349238 3.880052 3.201448 1.944982 3.489885 4.043615 0.962925 2.414546 2.239437 0.000000 4.408848 3.498278 4.266686 5.378427 4.264187 5.473090 6.294127 4.551734 2.247239 1.793782 2.477300 2.959997 2.477370 3.489883 4.126446 3.580655 2.490829 4.743462 5.095098 6.404967 4.832483 5.402575 6.516167 7.181511 6.783364 7.374506 0.000000 4.967492 4.135244 4.754715 5.783742 4.712816 5.917640 6.624538 5.134795 3.112926 2.758443 3.256350 3.604204 2.998531 4.298176 4.583056 4.329523 2.946694 5.293024 5.464852 6.701051 5.050543 5.899098 6.622031 7.475024 7.173435 7.477302 0.980056 0.000000 4.629942 3.812025 4.070171 4.983561 3.970165 5.310072 5.681158 5.034806 3.307462 3.318914 3.603037 4.315667 2.966912 4.496435 5.065367 5.183671 3.881872 5.636704 6.146449 7.210257 5.845053 6.715350 6.961085 8.101978 7.569867 7.716087 1.947872 1.413845 0.000000 5.004181 4.546461 4.782791 5.357585 4.889301 5.507214 5.963007 5.307260 4.390767 4.550703 5.045855 5.769127 4.442798 5.903646 6.554476 6.582438 5.250252 7.143503 7.576814 8.636674 7.184405 8.142186 8.303527 9.503504 9.039743 9.048074 3.104030 2.412721 1.507301 0.000000 5.475675 4.535408 4.546581 5.512453 4.196657 6.049963 6.082179 5.990542 4.005716 3.916514 3.816112 4.368017 2.969946 4.688929 4.805537 5.360662 3.934585 5.395944 5.845461 6.738470 5.524945 6.563644 6.303534 7.659949 7.118515 7.000890 2.643218 2.063215 1.095706 2.102551 0.000000 3.721651 2.820863 2.975963 3.936298 2.910449 4.350774 4.660450 4.276643 2.588284 2.872327 3.144849 4.196472 2.493409 3.855044 4.971194 5.023955 4.035232 5.362550 6.223416 7.269461 6.110572 6.733740 7.130562 8.216257 7.475292 7.839828 2.106459 2.076609 1.095991 2.161037 1.754840 0.000000 4.195285 4.147307 4.532918 4.799404 4.966082 4.622890 5.446207 4.347327 4.360901 4.758047 5.553857 6.471956 5.123861 6.286994 7.447449 7.139783 6.059862 7.944671 8.544136 9.699138 8.230497 8.978645 9.513269 10.565161 10.027667 10.273277 3.629351 3.231653 2.558510 1.517765 3.422853 2.702866 0.000000 5.843288 5.410971 5.783452 6.391104 5.885071 6.444621 7.030851 6.002961 5.037443 5.029542 5.576179 6.063435 5.058909 6.531038 6.868171 6.836357 5.372645 7.571226 7.721286 8.812097 7.186660 8.275790 8.448934 9.599322 9.332502 9.233928 3.369845 2.509262 2.138208 1.089356 2.599045 3.037519 2.101278 0.000000 5.516627 5.069667 5.024801 5.475312 5.035221 5.791471 5.898802 5.957050 5.122909 5.354268 5.667539 6.441573 4.905934 6.454944 7.052904 7.335370 5.979115 7.593610 8.112208 9.040087 7.745147 8.772143 8.568641 9.951223 9.408317 9.237564 4.008893 3.320385 2.154417 1.088368 2.302366 2.645734 2.087021 1.767683 0.000000 5.394657 5.545475 5.897986 5.966409 6.366068 5.672719 6.495853 5.420510 5.810321 6.173977 7.004240 7.834156 6.564927 7.767980 8.800965 8.491456 7.321482 9.353875 9.820830 10.970848 9.411096 10.272266 10.706654 11.806197 11.365192 11.469857 4.927814 4.396955 3.815792 2.433988 4.529686 4.135233 1.491052 2.513536 2.663054 0.000000 3.684627 3.744773 4.557386 4.927021 5.132137 4.459396 5.778816 3.508485 3.718443 4.060648 5.150544 6.001785 5.020177 5.878118 7.190262 6.474370 5.597386 7.690904 8.219580 9.512486 7.923015 8.483352 9.531653 10.304868 9.846844 10.356103 3.125023 3.007664 2.953287 2.490116 4.018321 3.002614 1.491894 2.786296 3.384764 2.429301 0.000000 3.469720 3.572564 3.620621 3.581623 4.153175 3.515964 4.087013 3.888827 4.324985 4.979234 5.650571 6.822476 5.144235 6.167348 7.710523 7.506704 6.632408 8.035885 8.966275 10.035175 8.816475 9.412526 9.863254 10.979012 10.211846 10.546155 4.287424 4.104714 3.129680 2.467511 3.863001 2.766403 1.493439 3.371001 2.567589 2.427225 2.433418 0.000000 6.065852 6.140661 6.633337 6.840100 7.056890 6.511278 7.444745 5.975101 6.142909 6.349883 7.220060 7.865811 6.846835 8.078294 8.862489 8.485956 7.226598 9.508425 9.751067 10.938162 9.237565 10.180867 10.672862 11.705034 11.425898 11.475783 4.933505 4.309696 4.018804 2.668790 4.714697 4.556777 2.108543 2.285320 3.079811 1.086172 2.637067 3.369859 0.000000 5.263346 5.675074 6.076366 5.937713 6.696568 5.437280 6.448209 5.173594 6.135424 6.606329 7.550347 8.469810 7.193827 8.231897 9.516387 9.049108 8.024060 10.013703 10.577247 11.769749 10.217624 10.960666 11.583451 12.607784 12.117502 12.352112 5.560837 5.168092 4.640592 3.381014 5.440862 4.782279 2.106543 3.542491 3.620316 1.086057 2.658047 2.623437 1.782019 0.000000 5.996731 6.077406 6.205290 6.216200 6.568764 6.102315 6.591755 6.173802 6.429181 6.807626 7.477547 8.323775 6.897521 8.227676 9.153953 9.074116 7.819929 9.695290 10.195061 11.245221 9.782405 10.740052 10.855729 12.115343 11.631534 11.565612 5.521196 4.904793 4.088614 2.619093 4.582397 4.430795 2.107764 2.760744 2.387913 1.086337 3.370682 2.663484 1.782251 1.781490 0.000000 3.595862 4.034144 4.880668 4.987009 5.624278 4.254792 5.813594 3.217619 4.291831 4.761367 5.940053 6.864875 5.882607 6.558057 8.103650 7.246811 6.529030 8.544221 9.154524 10.469645 8.899105 9.352582 10.545868 11.256755 10.761281 11.366740 4.088725 4.070387 3.986672 3.415562 5.044496 3.896305 2.099728 3.708935 4.173864 2.603151 1.086997 2.666039 2.912349 2.364303 3.607444 0.000000 4.624721 4.570542 5.456370 5.949114 5.934720 5.499460 6.819862 4.346122 4.196210 4.291781 5.394640 5.992163 5.330218 6.241498 7.206535 6.424478 5.418942 7.821773 8.076536 9.410820 7.655094 8.319281 9.424190 10.126232 9.854415 10.291944 3.087276 2.822152 3.154776 2.678416 4.162241 3.514393 2.111223 2.541119 3.680962 2.685176 1.085747 3.375259 2.431246 3.058623 3.660371 1.784033 0.000000 2.935445 2.785624 3.733823 4.294509 4.294522 3.905283 5.241760 2.843852 2.638839 3.042814 4.171243 5.119858 4.132508 4.839080 6.339591 5.559562 4.850533 6.767814 7.431738 8.729760 7.242738 7.652022 8.844202 9.538718 8.992465 9.658346 2.423824 2.617340 2.652564 2.766325 3.741303 2.423560 2.114029 3.257279 3.677870 3.372550 1.086523 2.627647 3.652042 3.622929 4.195106 1.776779 1.786414 0.000000 2.743468 2.599700 2.563223 2.736775 3.085096 2.885027 3.370319 3.372854 3.444682 4.175465 4.749969 6.023152 4.251291 5.173291 6.880739 6.701277 5.969242 7.121592 8.200841 9.245605 8.155387 8.626290 9.143994 10.210785 9.345926 9.806217 3.769605 3.780485 2.800189 2.707619 3.518967 2.094785 2.119302 3.725385 2.907775 3.375459 2.674771 1.086965 4.200228 3.624575 3.651306 3.048565 3.649765 2.404654 0.000000 4.354775 4.375597 4.130605 3.998721 4.495207 4.175148 4.250426 4.885215 5.156000 5.778549 6.268106 7.420810 5.607034 6.777310 8.157156 8.198385 7.218508 8.477425 9.420183 10.382701 9.255871 9.964239 10.074515 11.358304 10.556444 10.700932 4.989978 4.676204 3.494612 2.673264 3.968193 3.231657 2.106789 3.574701 2.306749 2.633413 3.371854 1.086444 3.636176 2.939966 2.404150 3.637449 4.193084 3.633603 1.785728 0.000000 3.292987 3.798079 3.954923 3.603134 4.691821 3.181084 4.090751 3.546838 4.756374 5.500393 6.318361 7.537280 5.937318 6.752983 8.517996 8.121054 7.386876 8.801170 9.781825 10.901024 9.660074 10.148576 10.809797 11.830638 11.046774 11.504422 4.987134 4.904827 4.096767 3.403591 4.907557 3.680109 2.105248 4.176788 3.565686 2.645007 2.633332 1.085873 3.623340 2.373557 3.018603 2.401417 3.639012 2.925342 1.777816 1.781895 0.000000 7.153790 5.832796 5.773949 7.096934 4.961149 7.877704 7.652256 7.724215 4.766635 4.212081 3.004243 2.615236 2.502996 3.472578 1.728902 3.585431 2.778252 2.220805 2.664966 3.121049 2.825681 3.613378 2.796584 4.160094 3.374297 3.458282 4.141383 4.288365 4.379677 5.798257 3.788678 4.394755 6.907916 6.152068 6.069400 8.189599 6.999942 7.121591 8.306010 9.008791 8.350808 7.989062 7.068709 6.279389 6.364306 7.355723 8.057826 0.000000 7.342934 6.087858 6.147661 7.436175 5.444663 8.117480 8.034304 7.832145 4.949118 4.328684 3.410902 2.905024 2.871311 4.159323 2.419802 3.909707 2.586613 3.201078 3.024772 3.645672 2.720738 3.989087 3.124095 4.542987 4.185893 3.896592 3.762768 3.670466 3.871601 5.180498 3.204573 4.183794 6.424512 5.358202 5.477918 7.588551 6.563189 6.858183 7.583742 8.481582 7.736689 7.609992 6.487925 5.985352 6.248916 7.069226 7.835474 1.208203 0.000000 7.280591 5.949067 5.633083 6.898468 4.682200 7.841083 7.314853 7.979668 5.145208 4.777152 3.456129 3.415829 2.836895 3.606521 2.417006 4.314936 3.821336 2.397506 3.429347 3.514281 3.833803 4.319229 3.137399 4.605583 3.423471 3.503672 4.930739 5.119386 4.942780 6.329426 4.300256 4.758875 7.380600 6.832432 6.454149 8.693948 7.588505 7.361670 8.940002 9.476334 8.771327 8.528245 7.802930 6.828765 6.532289 7.503836 8.288893 1.209846 2.278627 0.000000 C13H28N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;19;20;29;30;36;37;38;48;2;6;15;33;10;23;28;49;50;5;7;8;9;13;14;16;17;18;21;22;24;25;26;27;31;32;34;35;39;40;41;42;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0H0C0C0H0H0O0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2635,2.3674,.7332;2.0005,2.0817,.3736;1.9655,2.4066,-.9553;3.2089,2.8692,-1.3248;1.0664,2.2908,-1.5452;4.0436,2.8465,-.2414;3.5443,3.217,-2.2924;3.6189,2.2146,1.7451;.7428,1.363,1.1845;-.0627,.8934,1.5892;-1.1519,1.1209,.7228;-2.3717,.4848,1.3435;-.9638,.6836,-.2688;-1.318,2.1949,.5672;-3.5316,.5327,.4348;-2.6325,.9792,2.2811;-2.1802,-.5673,1.56;-3.7079,1.4967,.154;-4.7497,-.0164,1.0717;-5.9704,.1286,.2096;-4.5504,-1.0669,1.2886;-4.9014,.5002,2.02;-5.8864,-.7852,-.8701;-6.8523,-.0709,.8285;-6.0546,1.1599,-.1527;-6.5531,-.5415,-1.5208;.2763,-.8344,1.2463;.4391,-1.7173,.8533;1.0215,-1.5161,-.4193;2.263,-2.3531,-.5925;.3218,-1.8251,-1.2038;1.2311,-.4544,-.5925;3.5425,-1.7451,-.0477;2.1386,-3.3081,-.0835;2.4636,-2.5457,-1.6448;4.5995,-2.7965,-.0742;3.3699,-1.2631,1.3535;3.9751,-.6047,-.9096;4.3032,-3.6068,.5856;5.5335,-2.3581,.265;4.704,-3.16,-1.0925;4.3374,-.9216,1.7126;3.0067,-2.0825,1.9663;2.6645,-.4367,1.3616;3.208,.1653,-.9021;4.1316,-.976,-1.9186;4.9018,-.205,-.5088;-3.1385,-.2918,-1.0331;-2.8316,-1.4344,-.7882;-3.2301,.4772,-1.9627; 0.4189854 0.1243748 0.1093092 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= 941 940 940 941 941 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.64395679826 -1107.64395680 1 1.103093605460e+03 -6.588268409986e+03 2.378090251452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762071314 LenY= 14761148754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15286 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= 710000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 1.94D+02 4.17D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 4.79D+01 2.58D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 9.25D-01 1.06D-01. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 1.14D-02 1.24D-02. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 6.21D-05 4.62D-04. 147 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 1.76D-07 2.28D-05. 61 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 3.40D-10 8.04D-07. 4 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 5.74D-13 7.05D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 4.19D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 965 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.192 5.159 266.482 0.313 -8.784 292.503 326.700 7.518 305.066 2.002 -16.660 343.065 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT134482.400S 2024-07-15T03:00:56.000 -18.96764 -18.95469 -18.95305 -18.94926 -18.94861 -14.30275 -14.24387 -14.13501 -14.12591 -10.18108 -10.09836 -10.09833 -10.09753 -10.09450 -10.09115 -10.08887 -10.08870 -10.08665 -10.08563 -10.05068 -10.03003 -10.02768 -1.04937 -0.99960 -0.99506 -0.98343 -0.97933 -0.97563 -0.92465 -0.92033 -0.77597 -0.73848 -0.73658 -0.70557 -0.70300 -0.68455 -0.65788 -0.62870 -0.59825 -0.57747 -0.56783 -0.52942 -0.50891 -0.50287 -0.50009 -0.48971 -0.48744 -0.48418 -0.47063 -0.46922 -0.46418 -0.45398 -0.44380 -0.42632 -0.42249 -0.41469 -0.41021 -0.40407 -0.39534 -0.39071 -0.38818 -0.37541 -0.37234 -0.37058 -0.36865 -0.36295 -0.36092 -0.35823 -0.35555 -0.35165 -0.34835 -0.34452 -0.33921 -0.32972 -0.31646 -0.30744 -0.29972 -0.26727 -0.25482 -0.24918 -0.24770 -0.24236 -0.23951 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22.57159 22.59015 22.60719 22.62846 22.63679 22.64079 22.68114 22.95756 22.99114 23.75598 32.40046 32.59036 32.65499 32.73256 44.01936 44.15446 44.16856 44.23262 44.27581 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 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H H C C H H O H H 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 0.275526 -0.686687 0.004282 -0.033323 0.102029 -0.698851 0.082646 0.091500 0.402227 -0.673106 0.015862 0.027895 0.091750 0.070801 -0.008324 0.092148 0.105137 0.205137 -0.002958 0.134947 0.100560 0.092609 -0.619316 0.050502 0.064448 0.376439 0.390713 -0.640942 0.051469 0.023368 0.070201 0.074863 0.158330 0.103243 0.114362 -0.135592 -0.187638 -0.205606 0.125533 0.122208 0.123891 0.131670 0.133094 0.099659 0.093208 0.138438 0.131196 0.699998 -0.635517 -0.644031 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 19 20 23 28 29 30 33 36 37 38 48 49 50 C N C C N O C C N C C O O C C N C C C C O O 0.367026 -0.686687 0.106311 0.049323 -0.698851 -0.270879 0.178413 0.225181 0.196813 0.190212 0.249897 -0.242877 -0.250229 0.196533 0.240973 0.158330 0.236041 0.176785 0.157236 0.699998 -0.635517 -0.644031 0.00000 2.53927141e-01 -3.85520008e+00 1.51901451e+00 2.95192340e+02 5.15949033e+00 2.66481569e+02 3.13020737e-01 -8.78433273e+00 2.92503464e+02 -3.9150 -0.0009 -0.0003 0.0006 2.6429 10.6596 21.4898 26.8084 29.7186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3577 25.3205 29.6317 43.1646 51.5035 54.3534 65.4592 76.3190 86.3952 91.4765 103.3804 105.8217 118.9664 119.6568 128.5737 149.5783 166.5776 171.2199 183.1876 192.0080 222.7530 233.4498 250.1672 254.8132 272.9049 296.4408 300.7644 313.9860 319.6797 337.8177 375.9963 400.9365 424.5131 435.6456 441.6013 470.2525 509.1168 543.5698 575.4421 663.6289 669.0166 693.5739 699.0156 720.2555 751.1898 766.2538 818.9211 826.1180 829.4414 868.0089 896.9018 905.7643 920.5773 922.7958 950.3911 955.2496 961.0745 963.7711 1019.6727 1037.0229 1050.7647 1066.5105 1068.9295 1074.9709 1092.9159 1100.5595 1104.7110 1110.2304 1113.3448 1118.7367 1130.5923 1148.6533 1149.1744 1173.3227 1190.7424 1223.1096 1226.1072 1247.2707 1251.5545 1276.6332 1278.4012 1281.4364 1291.4395 1300.1530 1301.5433 1322.9541 1327.4710 1336.7328 1356.5413 1360.9047 1388.4314 1392.9486 1407.9542 1427.6226 1432.7539 1433.4668 1454.2066 1454.7270 1454.9305 1462.4533 1466.0253 1469.3198 1470.2109 1470.4076 1473.6824 1479.8912 1482.7262 1486.1199 1486.8885 1488.1197 1491.4838 1500.0048 1506.1427 1520.6264 1573.2856 1932.2347 2727.1693 2982.4529 3014.8354 3021.6894 3031.3894 3061.7159 3069.8687 3071.3353 3079.7514 3081.1881 3083.3296 3085.8035 3099.6366 3132.8403 3141.1142 3169.4595 3186.6657 3192.6847 3196.1857 3201.1718 3202.4327 3202.8784 3204.5820 3205.1943 3220.4514 3438.7299 3442.2157 3808.4361 6.3360 4.8308 5.9037 4.5456 4.3411 4.3427 4.9740 4.5371 3.7617 3.9117 4.2484 3.6157 5.0370 6.5000 4.2025 4.8131 3.3091 3.2269 5.4841 3.7209 4.1326 2.3575 1.3912 1.0686 2.2476 3.0929 1.8322 2.8735 1.0860 1.7225 2.0935 3.2731 2.4169 4.3323 2.3204 2.0861 2.4437 2.3615 3.5658 8.3887 3.7169 1.1393 3.3001 2.7402 6.0429 1.2226 1.2159 1.3850 1.3665 2.5892 2.3406 2.4421 2.1086 6.3715 1.9589 2.4843 1.6331 2.3690 1.8024 2.2501 3.3050 1.9220 1.8502 1.2398 1.8227 1.6119 2.5359 1.5525 2.5188 3.8565 3.2756 1.6424 1.4310 1.2616 7.7754 1.3302 1.1925 1.5550 1.7782 1.5784 2.6474 1.8166 1.8001 1.5465 2.2780 1.1242 2.5581 1.2722 1.1557 1.2598 1.1692 1.2672 1.2731 1.3392 1.1422 1.1461 1.1836 1.0436 1.1229 1.0637 1.0408 1.1660 1.0996 1.3947 1.2346 1.1105 1.9077 1.4082 1.0721 1.3530 1.9353 1.1258 1.0843 1.0846 1.2422 12.3493 1.0806 1.0602 1.0585 1.0603 1.1012 1.1015 1.0605 1.1011 1.0324 1.0654 1.0313 1.0326 1.0632 1.1058 1.1061 1.1072 1.0923 1.1074 1.0866 1.1080 1.1078 1.1080 1.1081 1.1083 1.1046 1.0698 1.0763 1.0667 0.0017 0.0018 0.0031 0.0050 0.0068 0.0076 0.0126 0.0156 0.0165 0.0193 0.0268 0.0239 0.0420 0.0548 0.0409 0.0634 0.0541 0.0557 0.1084 0.0808 0.1208 0.0757 0.0513 0.0409 0.0986 0.1601 0.0977 0.1669 0.0654 0.1158 0.1744 0.3100 0.2566 0.4844 0.2666 0.2718 0.3732 0.4111 0.6957 2.1767 0.9802 0.3229 0.9501 0.8376 2.0091 0.4230 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