Gaussian 16 GINC-HAMILTON05 APULGAR Optimization famoxadone CONF17 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 98 98 724 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C22H18N2O4)] C1[X(C22H18N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 356.2463999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9744,-2.0497,1.2986;2.7205,-1.4,-2.0428;3.1682,-.4926,2.3909;-3.7113,-.7524,-1.1521;3.1007,-.5911,.0866;3.8588,.4968,-.2037;1.6189,-2.3288,-.0592;.1834,-1.9043,-.3103;2.5418,-1.4166,-.8624;1.8611,-3.7986,-.3461;2.7754,-.9838,1.3842;-.3387,-1.9563,-1.6019;-.6355,-1.4549,.7173;-1.6345,-1.5554,-1.8604;-1.9421,-1.0588,.4704;-2.4419,-1.1011,-.8235;3.2519,1.7571,-.0998;1.8723,1.92,-.1681;4.0686,2.8789,.0161;-4.4267,.0774,-.3324;1.3277,3.1939,-.112;3.5112,4.1439,.0682;2.1355,4.3128,.0062;-5.6515,-.3675,.1376;-3.968,1.3513,-.0227;-6.4264,.4734,.9231;-4.7467,2.1777,.7709;-5.9757,1.7434,1.2475;1.2058,-4.4115,.2709;2.8958,-4.0774,-.1453;1.648,-4.0158,-1.3906;.2766,-2.285,-2.4288;-.2727,-1.4136,1.7345;4.7897,.4335,.1792;-2.0273,-1.5868,-2.8679;-2.558,-.7234,1.294;1.2097,1.0708,-.2719;5.1449,2.7628,.066;.2526,3.305,-.1645;4.1607,5.0042,.1616;1.7016,5.3021,.0496;-5.9936,-1.3616,-.1183;-3.0138,1.6941,-.4022;-7.3848,.1284,1.2874;-4.3916,3.1705,1.0131;-6.5801,2.3948,1.8639; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500077/Gau-2769729.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500077/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization famoxadone CONF17 gas 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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/gaussian16/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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 7 11 9 11 16 20 6 9 11 17 34 8 9 10 12 13 29 30 31 14 32 15 33 16 35 16 36 18 19 21 37 22 38 24 25 23 39 23 40 41 26 42 27 43 28 44 28 45 46 1.431 1.336 1.1939 1.187 1.3569 1.3683 1.3574 1.3764 1.3942 1.4026 1.0086 1.5179 1.5261 1.517 1.3941 1.3887 1.0889 1.0902 1.088 1.3808 1.0819 1.3875 1.0808 1.3905 1.0819 1.3877 1.0817 1.3909 1.3924 1.3865 1.0822 1.3834 1.0837 1.3853 1.3889 1.3851 1.0821 1.3874 1.0819 1.0812 1.3873 1.082 1.3854 1.0826 1.3861 1.0817 1.3879 1.0819 1.0814 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 7 16 6 6 9 5 5 17 1 1 1 8 8 9 7 7 12 2 2 5 7 7 7 29 29 30 1 1 3 8 8 14 8 8 15 12 12 16 13 13 16 4 4 14 6 6 18 17 17 21 17 17 22 4 4 24 18 18 23 19 19 23 21 21 22 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 20 9 11 11 17 34 34 8 9 10 9 10 10 12 13 13 5 7 7 29 30 31 30 31 31 3 5 5 14 32 32 15 33 33 16 35 35 16 36 36 14 15 15 18 19 19 21 37 37 22 38 38 24 25 25 23 39 39 23 40 40 22 41 41 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 111.4274 119.988 124.0572 123.7192 112.2106 117.5564 112.579 115.3199 109.7192 103.4481 109.1927 108.5248 112.9952 112.5194 119.8053 121.7167 118.4774 127.7744 128.2556 103.9536 110.008 111.3764 110.107 108.8361 108.2822 108.1532 125.6496 107.7588 126.5523 120.9349 120.4297 118.6102 121.0682 120.7223 118.207 120.0078 120.4419 119.5495 119.7576 119.2934 120.9487 116.522 123.7077 119.7471 122.0601 118.4435 119.4346 119.6863 121.3373 118.9749 120.2368 120.0033 119.7599 118.0788 121.1414 120.7265 121.1047 118.8559 120.0392 120.6081 119.2406 120.151 118.9284 120.5668 120.5048 119.4271 119.6289 120.9425 119.2893 120.2232 120.487 120.4146 119.49 120.0943 120.5162 119.4176 120.0653 119.6225 120.237 120.1397 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 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 11 11 11 7 7 20 20 16 16 9 9 11 11 6 6 11 11 6 6 9 9 5 5 34 34 1 1 9 9 10 10 1 1 8 8 10 10 1 1 1 8 8 8 9 9 9 7 7 13 13 7 7 12 12 8 8 32 32 8 8 33 33 12 12 35 35 13 13 36 36 6 6 19 19 6 6 18 18 17 17 37 37 17 17 38 38 4 4 25 25 4 4 24 24 18 18 39 39 19 19 40 40 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 45 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 7 7 7 11 11 16 16 20 20 6 6 6 6 9 9 9 9 11 11 11 11 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 8 9 10 3 5 14 15 24 25 17 34 17 34 2 7 2 7 1 3 1 3 18 19 18 19 12 13 12 13 12 13 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 35 16 35 16 36 16 36 4 15 4 15 4 14 4 14 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 26 42 26 42 27 43 27 43 22 41 22 41 21 41 21 41 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 -105.3012 10.3398 130.3534 176.1055 -6.0575 -159.3653 22.3969 -123.9971 58.6385 102.2025 -120.1148 -76.3843 61.2985 7.533 -171.0806 -173.7366 7.6498 177.2427 -4.9452 -1.4926 176.3194 -22.3078 160.5682 -158.8598 24.0163 173.5391 -6.1863 61.1649 -118.5605 -64.3554 115.9192 170.9138 -10.4817 -72.5985 106.0059 53.1999 -128.1956 63.875 -56.8896 -176.8621 -58.5253 -179.2899 60.7376 178.1365 57.3718 -62.6007 -178.9473 -0.7996 0.7869 178.9346 179.4098 -1.1696 -0.3191 179.1015 -0.4773 179.1902 -178.6581 1.0095 -0.4548 179.3569 -179.8895 -0.0778 -178.6233 -0.3116 1.7062 -179.9822 178.9552 0.7712 -0.8533 -179.0373 -177.489 2.0685 -0.3927 179.1648 177.4671 -2.5497 0.2658 -179.751 0.2555 -179.887 -179.3125 0.545 0.0043 179.8014 -179.979 -0.1818 -177.2199 2.3383 0.1559 179.7141 177.6187 -2.1176 0.3239 -179.4124 0.0143 -179.9781 -179.8415 0.1661 -0.1447 179.8478 -179.94 0.0525 -0.6321 179.7607 179.8156 0.2084 -0.334 -179.9832 179.4015 -0.2477 0.6227 -179.7076 -179.7725 -0.1028 -0.1351 -179.8052 179.5118 -0.1583 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 752 A 724 A 1152 752 2496.1775028542 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 724 RedAO= T EigKep= 1.31D-06 NBF= 724 NBsUse= 720 1.00D-06 EigRej= 9.74D-07 NBFU= 720 Berny optimization. local minimum Step number 66 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00256 0.00338 0.00509 0.00787 0.01028 0.01281 0.01521 0.01594 0.01814 0.01901 0.02087 0.02139 0.02177 0.02199 0.02228 0.02241 0.02245 0.02256 0.02258 0.02259 0.02262 0.02263 0.02268 0.02271 0.02276 0.02284 0.02287 0.02295 0.02303 0.02337 0.02339 0.02490 0.02666 0.02877 0.03060 0.03529 0.04841 0.05434 0.05798 0.05855 0.06601 0.07901 0.11418 0.13123 0.14215 0.14947 0.15486 0.15601 0.15845 0.15921 0.15947 0.15963 0.15994 0.15998 0.16004 0.16008 0.16014 0.16022 0.16034 0.16099 0.16167 0.16523 0.19893 0.20960 0.21333 0.21898 0.21996 0.22103 0.22203 0.22933 0.22984 0.23264 0.23892 0.24093 0.24352 0.24733 0.24962 0.25474 0.25767 0.27042 0.27941 0.30553 0.30748 0.31800 0.34661 0.34893 0.35017 0.35142 0.35414 0.35545 0.35741 0.35748 0.35768 0.35769 0.35785 0.35802 0.35825 0.35857 0.35861 0.35898 0.36027 0.36396 0.38918 0.41500 0.42605 0.42932 0.43261 0.43345 0.43558 0.43829 0.45274 0.45455 0.46246 0.46945 0.47180 0.47415 0.47562 0.47890 0.47939 0.47992 0.48121 0.48309 0.48760 0.49131 0.49882 0.50970 0.52185 0.53512 0.56691 1.05526 1.09948 -1.72306881e-09 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 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2.04862 2.04729 2.62982 2.04676 2.63516 2.04541 2.63769 2.04869 2.63285 2.04925 2.04738 1.93301 2.06275 2.16552 2.15304 1.96082 2.03372 1.93388 1.99333 1.91484 1.80474 1.89466 1.86409 2.00282 1.97211 2.08235 2.11587 2.08206 2.23655 2.22883 1.81652 1.91212 1.92472 1.91531 1.90795 1.90584 1.89772 2.19518 1.88386 2.20358 2.10315 2.09583 2.08294 2.10101 2.09538 2.08676 2.08575 2.11634 2.08073 2.08777 2.10971 2.08554 2.07483 2.10190 2.10610 2.12804 2.06479 2.08941 2.08973 2.10874 2.08470 2.09440 2.09175 2.09703 2.03176 2.14378 2.10690 2.10857 2.07716 2.09742 2.10458 2.08198 2.09661 2.07964 2.10260 2.10094 2.08464 2.07538 2.12317 2.07997 2.09897 2.10421 2.10397 2.08350 2.09571 2.10686 2.07964 2.09663 2.08401 2.09959 2.09958 -1.77815 0.20534 2.30388 3.04647 -0.12963 -1.96926 1.20068 -2.76305 0.41965 1.71883 -2.24595 -1.32194 0.99646 0.17625 -2.91359 -3.05636 0.13699 3.03878 -0.13753 -0.01255 3.09432 -0.36870 2.81975 -2.65980 0.52865 3.08829 0.02911 1.14340 -1.91579 -1.05670 2.16730 2.99344 -0.19960 -1.26983 1.82032 0.94858 -2.24446 1.12801 -0.97274 -3.06287 -1.02103 -3.12179 1.07127 3.11916 1.01840 -1.07172 -3.04176 0.04563 0.01904 3.10644 3.03905 -0.09357 -0.02015 3.13041 0.00534 3.11789 -3.08245 0.03010 -0.00310 -3.12509 3.12957 0.00758 3.14093 -0.02908 0.02778 3.14096 3.14073 0.02799 -0.02020 -3.13293 -3.10480 0.04377 -0.01071 3.13786 3.10161 -0.03973 0.00581 -3.13554 0.00862 -3.12354 -3.13985 0.01117 0.00132 3.13681 -3.14052 -0.00503 -3.10596 0.03626 -0.00455 3.13767 3.10610 -0.02624 0.00733 -3.12500 -0.00151 -3.13825 3.13054 -0.00620 -0.00348 3.13326 -3.13892 -0.00218 -0.00152 -3.13923 3.13942 0.00171 -0.00411 -3.13500 3.12820 -0.00269 0.00468 -3.13936 -3.14082 -0.00168 -0.00184 -3.14098 3.12895 -0.01019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000806 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.922087e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 7 11 9 11 16 20 6 9 11 17 34 8 9 10 12 13 29 30 31 14 32 15 33 16 35 16 36 18 19 21 37 22 38 24 25 23 39 23 40 41 26 42 27 43 28 44 28 45 46 1.4585 1.3518 1.2002 1.1937 1.3826 1.3837 1.3799 1.3877 1.4088 1.4226 1.0121 1.5271 1.5388 1.5203 1.3989 1.3978 1.0907 1.0916 1.0901 1.3911 1.0827 1.3915 1.0817 1.391 1.0828 1.3916 1.0831 1.3968 1.3985 1.3937 1.0821 1.3904 1.0852 1.3941 1.3953 1.3923 1.084 1.3955 1.0841 1.0834 1.3916 1.0831 1.3945 1.0824 1.3958 1.0841 1.3932 1.0844 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 16 6 6 9 5 5 17 1 1 1 8 8 9 7 7 12 2 2 5 7 7 7 29 29 30 1 1 3 8 8 14 8 8 15 12 12 16 13 13 16 4 4 14 6 6 18 17 17 21 17 17 22 4 4 24 18 18 23 19 19 23 21 21 22 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 20 9 11 11 17 34 34 8 9 10 9 10 10 12 13 13 5 7 7 29 30 31 30 31 31 3 5 5 14 32 32 15 33 33 16 35 35 16 36 36 14 15 15 18 19 19 21 37 37 22 38 38 24 25 25 23 39 39 23 40 40 22 41 41 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 110.753 118.1883 124.0754 123.3594 112.3468 116.5221 110.8011 114.2073 109.7131 103.404 108.5569 106.803 114.7526 112.9934 119.3106 121.23 119.293 128.1455 127.7017 104.0787 109.556 110.2787 109.7389 109.3174 109.197 108.7312 125.7745 107.9379 126.2548 120.5022 120.0825 119.3434 120.3792 120.0566 119.5623 119.5045 121.2569 119.218 119.6203 120.8781 119.4921 118.8796 120.4291 120.6711 121.9277 118.3036 119.7147 119.7322 120.8219 119.4447 120.0002 119.8488 120.151 116.4108 122.8306 120.7161 120.812 119.0123 120.1734 120.5832 119.2885 120.1273 119.155 120.4696 120.3748 119.4413 118.9101 121.6486 119.1735 120.2622 120.5621 120.5483 119.3758 120.0755 120.7146 119.1543 120.1283 119.4048 120.2975 120.2975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 7 7 20 20 16 16 9 9 11 11 6 6 11 11 6 6 9 9 5 5 34 34 1 1 9 9 10 10 1 1 8 8 10 10 1 1 1 8 8 8 9 9 9 7 7 13 13 7 7 12 12 8 8 32 32 8 8 33 33 12 12 35 35 13 13 36 36 6 6 19 19 6 6 18 18 17 17 37 37 17 17 38 38 4 4 25 25 4 4 24 24 18 18 39 39 19 19 40 40 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 7 7 7 11 11 16 16 20 20 6 6 6 6 9 9 9 9 11 11 11 11 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 8 9 10 3 5 14 15 24 25 17 34 17 34 2 7 2 7 1 3 1 3 18 19 18 19 12 13 12 13 12 13 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 35 16 35 16 36 16 36 4 15 4 15 4 14 4 14 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 26 42 26 42 27 43 27 43 22 41 22 41 21 41 21 41 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 -101.8772 11.7676 132.0052 174.5504 -7.4321 -112.8221 68.8029 -158.3231 24.0345 98.4792 -128.6923 -75.7364 57.0921 10.0993 -166.9329 -175.1228 7.8451 174.1078 -7.8869 -0.7137 177.2917 -21.1327 161.551 -152.3961 30.2876 176.9449 1.6669 65.5108 -109.7672 -60.544 124.178 171.5148 -11.4352 -72.7519 104.2982 54.3521 -128.5978 64.6307 -55.7337 -175.4891 -58.5023 -178.8668 61.3779 178.7153 58.3509 -61.4045 -174.2812 2.6161 1.0893 177.9866 174.126 -5.3638 -1.1528 179.3574 0.3072 178.6438 -176.6128 1.7237 -0.1791 -179.056 179.3132 0.4363 179.9619 -1.6672 1.5911 179.962 179.9505 1.6049 -1.1569 -179.5025 -177.8922 2.5068 -0.6128 179.7862 177.7089 -2.276 0.3314 -179.6535 0.4935 -178.9666 -179.8999 0.6399 0.077 179.7266 -179.9382 -0.2886 -177.9558 2.0793 -0.2601 179.775 177.9627 -1.5062 0.4189 -179.05 -0.0865 -179.8087 179.3674 -0.3548 -0.2001 179.5224 -179.8467 -0.1242 -0.0873 -179.8658 179.8766 0.0981 -0.234 -179.6208 179.2332 -0.1536 0.2686 -179.8727 -179.9545 -0.0958 -0.106 -179.9647 179.2748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0493068902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 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5.114010 5.864086 5.395891 5.758680 2.401453 1.386492 2.761843 6.547823 0.000000 6.498945 5.984722 5.197121 8.810711 4.752785 3.673699 6.744866 6.913702 5.720624 8.122657 5.344797 7.404292 6.997375 7.917099 7.547701 7.983973 2.406783 2.772636 1.383355 8.927856 2.388008 0.000000 6.494451 6.097314 5.463120 7.822054 4.998621 4.192323 6.662019 6.524142 5.809162 8.123682 5.510246 6.928898 6.438259 7.220370 6.759907 7.138000 2.790980 2.413546 2.406856 7.817660 1.385133 1.387391 0.000000 7.895031 8.712636 9.103797 2.361262 8.755149 9.555540 7.532820 6.050445 8.320509 8.273134 8.540836 5.811684 5.165154 4.641001 3.787917 3.429769 9.156438 7.869799 10.248578 1.385271 7.839331 10.213346 9.086271 0.000000 6.973084 7.509037 7.755640 2.401417 7.331453 7.875320 6.690059 5.283481 7.123458 7.784797 7.273571 5.158019 4.419024 4.155786 3.186787 2.997323 7.231685 5.869719 8.180546 1.388873 5.607831 7.984065 6.784139 2.411226 0.000000 8.779518 9.796514 9.754140 3.630498 9.622771 10.346734 8.575738 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0.2486052 0.1365744 0.0986045 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= 739 739 739 739 739 MxSgAt= 46 MxSgA2= 46. 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 NBasis= 724 RedAO= T EigKep= 1.07D-06 NBF= 724 NBsUse= 720 1.00D-06 EigRej= 9.95D-07 NBFU= 720 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= 748 748 748 748 748 MxSgAt= 46 MxSgA2= 46. 1 -5.92402889e-01 -3.48948484e-02 8.49128487e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004657608 -0.008736675 0.013179420 0.000938488 0.000132743 -0.013327349 0.005108108 0.006776522 0.012308469 -0.005513277 -0.004320828 -0.010355438 0.000095727 -0.002353266 -0.001196138 0.009687731 0.003781207 -0.004403696 -0.004425407 -0.004906622 -0.008896630 -0.000346876 -0.000374154 -0.000057954 -0.002063273 -0.003607879 0.001610737 0.001474279 -0.005350349 -0.000887332 0.000620654 0.000197316 0.000907711 0.002750710 -0.001607323 -0.005077317 0.001233070 0.000432440 0.005564706 -0.000983505 -0.001007572 -0.004907608 -0.002345921 0.001033126 0.005170480 0.006876420 -0.001060482 0.000485121 -0.000674860 0.003694062 -0.000201837 -0.004396266 -0.004102423 -0.000709239 0.005411368 0.000461499 0.000516924 -0.003683254 0.003668992 0.004969465 -0.005717982 0.000564780 -0.000337876 0.003709091 0.004100245 0.000332981 -0.002360752 0.004764977 0.000224668 -0.002799087 -0.004574034 -0.001342296 0.004121316 0.002940702 -0.002291118 -0.004717001 -0.001743917 0.002055062 0.002016855 0.004937180 0.001294817 -0.003193950 0.003493708 0.003009523 -0.001155413 0.000269683 0.001697153 0.001650159 0.000979755 0.000865588 -0.000369471 0.001019145 -0.001839624 0.001630040 -0.000087782 0.000003698 0.002114552 -0.000403597 0.000391865 0.002005835 -0.000439048 0.001451368 -0.001477360 0.000504895 -0.000301483 -0.001064243 0.000525833 -0.000696771 0.000724754 -0.001544502 0.000134789 0.001182724 -0.000709443 0.000075723 -0.001617494 0.000246394 -0.000058860 0.000978686 0.001306099 0.000185784 -0.000633612 0.001416899 0.000069393 0.000930814 -0.001043099 -0.000834180 0.000838620 -0.001192424 -0.000599552 -0.001507574 -0.000578138 0.000547129 0.000497961 0.001554183 0.000323933 -0.000893776 0.000941173 0.000945790 0.013327349 0.003562514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1259.96030769274 -1259.96095965428 -0.000651961545 -1259.96095823354 0.000001420745 -1259.96096801814 -0.000009784607 -1259.96096881993 -0.000000801787 -1259.96096890058 -0.000000080648 -1259.96096892327 -0.000000022696 -1259.96096892489 -0.000000001619 -1259.96096892499 -0.000000000092 -1259.96096892504 -0.000000000054 -1259.96096892494 0.000000000103 -1259.96096892493 0.000000000005 -1259.96096892 12 1.254851015828e+03 -8.021248324146e+03 2.963607538209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414432450 LenY= 1413866194 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/gaussian16/g16/l716.exe) PT736587.700S 2024-10-10T08:01:33.000 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.020312 -0.234665 -0.270234 0.038551 -0.109396 0.016456 0.128166 0.820549 0.102453 -0.391944 0.234286 -0.218136 -0.152672 -0.177653 -0.204399 -0.917012 -0.583568 0.514964 -0.074257 -0.450229 -0.332007 -0.144958 -0.219250 -0.091644 0.429433 -0.111436 -0.134330 -0.144035 0.176094 0.161374 0.181369 0.149050 0.143735 0.243910 0.131952 0.154371 0.182841 0.101551 0.127390 0.125805 0.121300 0.126814 0.140170 0.130784 0.130531 0.127612 -0.00000 -19.20058 -19.17456 -19.14041 -19.13795 -14.42297 -14.38848 -10.35691 -10.31709 -10.28797 -10.25428 -10.24965 -10.23303 -10.21353 -10.20160 -10.20104 -10.19719 -10.19698 -10.19614 -10.18854 -10.18763 -10.18689 -10.18604 -10.18590 -10.18567 -10.18417 -10.18325 -10.18069 -10.17843 -1.16299 -1.09532 -1.09253 -1.07155 -1.04112 -0.90374 -0.89175 -0.86816 -0.85456 -0.83051 -0.77950 -0.77447 -0.76320 -0.76182 -0.75577 -0.74338 -0.70129 -0.66933 -0.66133 -0.64451 -0.63855 -0.63184 -0.62480 -0.60643 -0.60023 -0.57252 -0.56469 -0.55958 -0.53776 -0.51402 -0.50943 -0.50136 -0.49649 -0.48858 -0.48770 -0.47443 -0.47070 -0.45976 -0.45681 -0.45551 -0.45441 -0.44983 -0.44257 -0.44111 -0.43728 -0.43298 -0.43114 -0.42057 -0.41184 -0.40739 -0.40107 -0.39619 -0.38083 -0.37883 -0.37699 -0.37463 -0.36099 -0.35526 -0.34369 -0.34149 -0.33856 -0.32916 -0.31466 -0.29782 -0.28344 -0.27030 -0.26790 -0.26686 -0.24103 -0.23596 -0.05389 -0.04329 -0.02848 -0.02261 -0.02239 -0.01514 -0.01355 -0.00740 0.00001 0.00298 0.01314 0.01592 0.01823 0.01984 0.02429 0.03243 0.03379 0.03633 0.03937 0.04284 0.04443 0.05117 0.05280 0.05553 0.05985 0.06266 0.06529 0.06846 0.07430 0.07630 0.08067 0.08832 0.09059 0.09338 0.09583 0.09750 0.09999 0.10346 0.10490 0.10921 0.11159 0.11547 0.11898 0.12112 0.12322 0.12491 0.12663 0.12872 0.13320 0.13516 0.13594 0.13845 0.14087 0.14293 0.14524 0.14723 0.14988 0.15569 0.15805 0.16012 0.16078 0.16824 0.16918 0.17211 0.17424 0.17898 0.17985 0.18283 0.18484 0.18856 0.18961 0.19170 0.19286 0.19492 0.19789 0.19845 0.20052 0.20484 0.20600 0.20972 0.21119 0.21350 0.21401 0.21733 0.21760 0.22214 0.22383 0.22499 0.22789 0.23009 0.23431 0.23773 0.23989 0.24151 0.24363 0.24469 0.24656 0.25340 0.25385 0.25568 0.25769 0.26044 0.26161 0.26529 0.26575 0.26969 0.27236 0.27632 0.27726 0.27822 0.28099 0.28563 0.28746 0.28882 0.29309 0.29566 0.29834 0.30176 0.30441 0.30846 0.31138 0.31640 0.31886 0.32099 0.32230 0.32579 0.32907 0.33109 0.33388 0.33642 0.33874 0.34119 0.34350 0.34963 0.35285 0.35526 0.35777 0.36327 0.36792 0.36963 0.37241 0.37887 0.38341 0.38465 0.39239 0.39612 0.39842 0.40380 0.40586 0.41205 0.41417 0.42068 0.43120 0.43644 0.44824 0.45722 0.46279 0.46493 0.47236 0.47949 0.48517 0.49277 0.49723 0.50425 0.51177 0.51852 0.52292 0.52383 0.52844 0.53389 0.53821 0.54045 0.54453 0.54704 0.55021 0.55365 0.56518 0.56614 0.56961 0.57203 0.58029 0.58195 0.58847 0.59957 0.60126 0.60518 0.61106 0.61427 0.61489 0.61958 0.62475 0.62841 0.63684 0.63971 0.64244 0.64461 0.64991 0.65664 0.66115 0.66725 0.67083 0.67981 0.68227 0.68704 0.69296 0.69533 0.69742 0.70279 0.70565 0.70687 0.71118 0.71580 0.71851 0.72226 0.72675 0.73087 0.73337 0.73503 0.74475 0.74594 0.74672 0.75435 0.76089 0.76757 0.77008 0.77377 0.78131 0.79493 0.80038 0.80285 0.81008 0.81375 0.81713 0.82250 0.82935 0.83517 0.83936 0.84126 0.84626 0.84921 0.85703 0.86352 0.86832 0.87295 0.87525 0.88436 0.88790 0.88975 0.90010 0.90413 0.91087 0.91248 0.92468 0.92925 0.93099 0.93366 0.94160 0.94779 0.96076 0.96593 0.97601 0.98812 0.99029 0.99540 1.00785 1.01259 1.01503 1.02702 1.03011 1.03834 1.04241 1.04981 1.05712 1.05901 1.06416 1.07104 1.07443 1.08695 1.09175 1.09702 1.09960 1.11274 1.11399 1.12292 1.12873 1.13699 1.14149 1.14824 1.15898 1.16106 1.17244 1.18621 1.19248 1.20266 1.21280 1.21736 1.22122 1.23960 1.25874 1.26310 1.27518 1.28323 1.29807 1.30805 1.31523 1.32540 1.33686 1.34961 1.35373 1.36136 1.38351 1.39119 1.40028 1.41212 1.42131 1.42460 1.45874 1.46311 1.46602 1.47767 1.49347 1.49757 1.50126 1.50922 1.51374 1.52130 1.52271 1.53141 1.53396 1.54536 1.54723 1.55274 1.56117 1.56363 1.56592 1.56899 1.56939 1.57698 1.57984 1.58335 1.59169 1.59658 1.60207 1.61130 1.62830 1.63769 1.64270 1.64773 1.65032 1.66016 1.66744 1.67467 1.68667 1.69222 1.69873 1.70736 1.71067 1.72804 1.73571 1.74168 1.74288 1.74538 1.75627 1.77023 1.77692 1.77959 1.78906 1.79486 1.79632 1.79955 1.81567 1.81933 1.83103 1.84043 1.84835 1.85482 1.87409 1.87893 1.88511 1.88870 1.90011 1.91112 1.91239 1.92061 1.92395 1.93133 1.93884 1.94563 1.94599 1.95598 1.95743 1.96376 1.97091 1.97559 1.98155 1.98360 1.98707 1.99327 1.99447 2.00473 2.00811 2.02410 2.03311 2.03936 2.05162 2.05758 2.06808 2.06894 2.07818 2.07979 2.08451 2.09438 2.10954 2.11698 2.12011 2.13669 2.14186 2.14872 2.18461 2.19116 2.23380 2.24439 2.26066 2.27226 2.28293 2.29545 2.31830 2.33116 2.33948 2.34197 2.35263 2.38530 2.39174 2.39726 2.40052 2.41496 2.42553 2.42744 2.43180 2.43641 2.47207 2.47743 2.48438 2.50087 2.50899 2.55019 2.55086 2.57073 2.59903 2.61720 2.62115 2.62533 2.63293 2.63612 2.64715 2.65745 2.66399 2.67284 2.68036 2.68466 2.69145 2.69388 2.70118 2.70397 2.71013 2.71966 2.72480 2.72845 2.73850 2.74948 2.75370 2.75881 2.76398 2.76571 2.77160 2.78329 2.78723 2.79114 2.79943 2.80899 2.81632 2.82170 2.82977 2.83718 2.83862 2.85440 2.86035 2.86375 2.87792 2.88087 2.88561 2.89181 2.89244 2.90223 2.90706 2.91138 2.92723 2.93183 2.93482 2.94433 2.94924 2.95667 2.97388 2.97744 2.99454 3.00679 3.02780 3.04383 3.06639 3.07666 3.08479 3.09450 3.10262 3.10736 3.12260 3.14620 3.15544 3.16899 3.19089 3.20519 3.21783 3.22120 3.23374 3.30893 3.31365 3.32977 3.34012 3.35707 3.36432 3.37549 3.38155 3.39244 3.42090 3.43287 3.44894 3.48100 3.49586 3.50820 3.51746 3.52201 3.53115 3.53745 3.55812 3.57751 3.59288 3.61997 3.63134 3.65009 3.67372 3.68790 3.77175 3.80470 3.81173 3.84333 3.85241 3.96063 3.97310 3.98784 3.99419 4.01321 4.02540 4.02867 4.04568 4.07849 4.11178 4.11694 4.14927 4.15376 4.16103 4.16719 4.18820 4.20034 4.22025 4.23814 4.32121 4.34303 4.82720 4.83714 4.84073 4.85038 4.88897 5.09242 5.12573 5.13914 5.15971 5.17431 5.21949 5.32014 5.44315 5.44805 5.72641 5.82233 5.87577 5.92624 23.60035 23.61215 23.62979 23.77410 23.87237 23.90474 23.93260 23.94934 23.95320 23.95826 23.96302 23.97167 23.97290 24.05269 24.06734 24.06936 24.09028 24.09518 24.09664 24.17594 24.18983 24.19425 35.49287 35.57105 49.92603 49.98335 50.00417 50.07365 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.022739 -0.220424 -0.260245 0.024469 -0.180667 0.094798 0.173402 0.388424 0.129807 -0.328848 0.201547 -0.221123 -0.225724 -0.245198 -0.077016 -0.466279 -0.208269 0.393422 -0.517986 -0.645654 -0.067545 -0.040220 -0.419883 -0.340948 0.842667 -0.188694 -0.180380 -0.174276 0.178628 0.165057 0.180845 0.147700 0.152054 0.246181 0.140196 0.140162 0.212464 0.107616 0.130349 0.128614 0.125002 0.128884 0.161296 0.131226 0.136049 0.125782 -0.00000 -1.86920700e-01 -6.72080666e-02 -1.26924621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4751 -0.1708 -0.3226 0.5992 -152.0533 -148.2761 -178.9748 -4.9911 -7.1779 0.1082 7.7148 11.4920 -19.2067 -4.9911 -7.1779 0.1082 19.7952 28.3927 5.1709 44.1782 23.1747 0.5478 -35.2458 -27.0216 -15.4836 -4.8095 -8220.3482 -4541.3851 -989.8629 -14.6869 -252.3829 -47.7633 25.8411 6.6649 9.0874 -2115.2147 -1884.0086 -1009.5935 -35.0719 -19.3679 16.0050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1259.9609689 3.978E-9 2.579E-6 4.6628935,8.9103551,-13.5732486,-2.1145002,-5.1459513,4.8500763 C01 [X(C22H18N2O4)] -0.1932464 -0.0077004 -0.1347689 -0.000006457 -0.000003671 -0.000003546 0.000002887 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0.000000462 -0.000000053 -0.000000735 0.000000637 -0.000000080 -0.000000379 0.000000237 -0.000000660 0.000000247 0.000000045 0.000000441 0.000000398 0.000000699 0.000001450 0.000000083 -0.000000041 0.000001090 -0.000000681 -0.000000559 0.000000548 0.000000292 0.000001093 -0.000000068 0.000000777 -0.000000666 0.000000676 0.000000571 -0.000000222 0.000000216 0.000000137 0.000000416 0.000000497 0.000000508 -0.000000787 0.000000053 -0.000000187 -0.000000080 0.000000062 0.000000018 0.000000337 0.000000189 0.000000052 -0.000001181 0.000000066 -0.000000378 0.000000334 -0.000000107 0.000000555 -0.000000523 0.000000307 0.000000437 0.000000234 -0.000000133 0.000000059 356.2463999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3795,-2.33,1.0302;2.4006,-1.1281,-2.2791;3.4571,-.6865,2.16;-3.722,-1.217,-.3383;3.0272,-.528,-.1179;3.4792,.7575,-.3357;1.8248,-2.4902,-.3092;.3187,-2.2403,-.2763;2.4518,-1.3261,-1.0965;2.2322,-3.8547,-.8416;2.9931,-1.132,1.1544;-.4081,-2.2786,-1.4709;-.3302,-1.8785,.9078;-1.757,-1.9388,-1.488;-1.679,-1.5366,.8949;-2.3812,-1.5527,-.3064;2.6031,1.8119,.0447;1.2288,1.6125,.1948;3.1408,3.0916,.2156;-4.0723,.0991,-.0942;.4065,2.6879,.5262;2.309,4.1574,.5404;.9363,3.9637,.7002;-5.3824,.3245,.3256;-3.1958,1.1655,-.298;-5.8147,1.6284,.5479;-3.6426,2.4662,-.0679;-4.9482,2.7057,.3556;1.7765,-4.6355,-.2315;3.3181,-3.9626,-.8143;1.8953,-3.9631,-1.8727;.0886,-2.5253,-2.4007;.2175,-1.8549,1.8403;4.4286,.866,-.0021;-2.3259,-1.9433,-2.4093;-2.1861,-1.2405,1.805;.7933,.6307,.0633;4.2074,3.25,.0939;-.656,2.5167,.6565;2.7386,5.1436,.6746;.2925,4.7951,.9609;-6.039,-.5245,.4712;-2.1848,.9831,-.6387;-6.8331,1.8023,.8765;-2.9631,3.2951,-.2323;-5.2885,3.7191,.5318; Gaussian 16 GINC-HAMILTON05 APULGAR Optimization famoxadone CONF17 gas EM64L-G16RevC.01 132 C1[X(C22H18N2O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 356.2463999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3795,-2.33,1.0302;2.4006,-1.1281,-2.2791;3.4571,-.6865,2.16;-3.722,-1.217,-.3383;3.0272,-.528,-.1179;3.4792,.7575,-.3357;1.8248,-2.4902,-.3092;.3187,-2.2403,-.2763;2.4518,-1.3261,-1.0965;2.2322,-3.8547,-.8416;2.9931,-1.132,1.1544;-.4081,-2.2786,-1.4709;-.3302,-1.8785,.9078;-1.757,-1.9388,-1.488;-1.679,-1.5366,.8949;-2.3812,-1.5527,-.3064;2.6031,1.8119,.0447;1.2288,1.6125,.1948;3.1408,3.0916,.2156;-4.0723,.0991,-.0942;.4065,2.6879,.5262;2.309,4.1574,.5404;.9363,3.9637,.7002;-5.3824,.3245,.3256;-3.1958,1.1655,-.298;-5.8147,1.6284,.5479;-3.6426,2.4662,-.0679;-4.9482,2.7057,.3556;1.7765,-4.6355,-.2315;3.3181,-3.9626,-.8143;1.8953,-3.9631,-1.8727;.0886,-2.5253,-2.4007;.2175,-1.8549,1.8403;4.4286,.866,-.0021;-2.3259,-1.9433,-2.4093;-2.1861,-1.2405,1.805;.7933,.6307,.0633;4.2074,3.25,.0939;-.656,2.5167,.6565;2.7386,5.1436,.6746;.2925,4.7951,.9609;-6.039,-.5245,.4712;-2.1848,.9831,-.6387;-6.8331,1.8023,.8765;-2.9631,3.2951,-.2323;-5.2885,3.7191,.5318; Optimization famoxadone CONF17 gas 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 7 11 9 11 16 20 6 9 11 17 34 8 9 10 12 13 29 30 31 14 32 15 33 16 35 16 36 18 19 21 37 22 38 24 25 23 39 23 40 41 26 42 27 43 28 44 28 45 46 1.4585 1.3518 1.2002 1.1937 1.3826 1.3837 1.3799 1.3877 1.4088 1.4226 1.0121 1.5271 1.5388 1.5203 1.3989 1.3978 1.0907 1.0916 1.0901 1.3911 1.0827 1.3915 1.0817 1.391 1.0828 1.3916 1.0831 1.3968 1.3985 1.3937 1.0821 1.3904 1.0852 1.3941 1.3953 1.3923 1.084 1.3955 1.0841 1.0834 1.3916 1.0831 1.3945 1.0824 1.3958 1.0841 1.3932 1.0844 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 16 6 6 9 5 5 17 1 1 1 8 8 9 7 7 12 2 2 5 7 7 7 29 29 30 1 1 3 8 8 14 8 8 15 12 12 16 13 13 16 4 4 14 6 6 18 17 17 21 17 17 22 4 4 24 18 18 23 19 19 23 21 21 22 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 20 9 11 11 17 34 34 8 9 10 9 10 10 12 13 13 5 7 7 29 30 31 30 31 31 3 5 5 14 32 32 15 33 33 16 35 35 16 36 36 14 15 15 18 19 19 21 37 37 22 38 38 24 25 25 23 39 39 23 40 40 22 41 41 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 110.753 118.1883 124.0754 123.3594 112.3468 116.5221 110.8011 114.2073 109.7131 103.404 108.5569 106.803 114.7526 112.9934 119.3106 121.23 119.293 128.1455 127.7017 104.0787 109.556 110.2787 109.7389 109.3174 109.197 108.7312 125.7745 107.9379 126.2548 120.5022 120.0825 119.3434 120.3792 120.0566 119.5623 119.5045 121.2569 119.218 119.6203 120.8781 119.4921 118.8796 120.4291 120.6711 121.9277 118.3036 119.7147 119.7322 120.8219 119.4447 120.0002 119.8488 120.151 116.4108 122.8306 120.7161 120.812 119.0123 120.1734 120.5832 119.2885 120.1273 119.155 120.4696 120.3748 119.4413 118.9101 121.6486 119.1735 120.2622 120.5621 120.5483 119.3758 120.0755 120.7146 119.1543 120.1283 119.4048 120.2975 120.2975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 11 11 7 7 20 20 16 16 9 9 11 11 6 6 11 11 6 6 9 9 5 5 34 34 1 1 9 9 10 10 1 1 8 8 10 10 1 1 1 8 8 8 9 9 9 7 7 13 13 7 7 12 12 8 8 32 32 8 8 33 33 12 12 35 35 13 13 36 36 6 6 19 19 6 6 18 18 17 17 37 37 17 17 38 38 4 4 25 25 4 4 24 24 18 18 39 39 19 19 40 40 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 45 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 7 7 7 11 11 16 16 20 20 6 6 6 6 9 9 9 9 11 11 11 11 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 8 9 10 3 5 14 15 24 25 17 34 17 34 2 7 2 7 1 3 1 3 18 19 18 19 12 13 12 13 12 13 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 35 16 35 16 36 16 36 4 15 4 15 4 14 4 14 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 26 42 26 42 27 43 27 43 22 41 22 41 21 41 21 41 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 -101.8772 11.7676 132.0052 174.5504 -7.4321 -112.8221 68.8029 -158.3231 24.0345 98.4792 -128.6923 -75.7364 57.0921 10.0993 -166.9329 -175.1228 7.8451 174.1078 -7.8869 -0.7137 177.2917 -21.1327 161.551 -152.3961 30.2876 176.9449 1.6669 65.5108 -109.7672 -60.544 124.178 171.5148 -11.4352 -72.7519 104.2982 54.3521 -128.5978 64.6307 -55.7337 -175.4891 -58.5023 -178.8668 61.3779 178.7153 58.3509 -61.4045 -174.2812 2.6161 1.0893 177.9866 174.126 -5.3638 -1.1528 179.3574 0.3072 178.6438 -176.6128 1.7237 -0.1791 -179.056 179.3132 0.4363 179.9619 -1.6672 1.5911 179.962 179.9505 1.6049 -1.1569 -179.5025 -177.8922 2.5068 -0.6128 179.7862 177.7089 -2.276 0.3314 -179.6535 0.4935 -178.9666 -179.8999 0.6399 0.077 179.7266 -179.9382 -0.2886 -177.9558 2.0793 -0.2601 179.775 177.9627 -1.5062 0.4189 -179.05 -0.0865 -179.8087 179.3674 -0.3548 -0.2001 179.5224 -179.8467 -0.1242 -0.0873 -179.8658 179.8766 0.0981 -0.234 -179.6208 179.2332 -0.1536 0.2686 -179.8727 -179.9545 -0.0958 -0.106 -179.9647 179.2748 -0.5839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00227 0.00273 0.00365 0.00534 0.00889 0.01117 0.01322 0.01570 0.01610 0.01649 0.01691 0.01705 0.01745 0.01760 0.01793 0.01810 0.01838 0.02058 0.02158 0.02203 0.02239 0.02268 0.02273 0.02311 0.02494 0.02515 0.02547 0.02647 0.02758 0.02824 0.02859 0.02887 0.02910 0.02940 0.03065 0.03339 0.04279 0.04490 0.04777 0.05670 0.06070 0.06852 0.10492 0.10804 0.10861 0.11064 0.11258 0.11308 0.11509 0.11717 0.11907 0.11924 0.12115 0.12216 0.12243 0.12460 0.12580 0.12695 0.12899 0.13331 0.14956 0.15503 0.15870 0.17691 0.17793 0.18134 0.18588 0.18608 0.18924 0.19109 0.19336 0.19363 0.19600 0.20167 0.21087 0.21467 0.21862 0.22182 0.22895 0.23715 0.25376 0.27361 0.27453 0.28670 0.29672 0.30786 0.31096 0.32170 0.32676 0.33706 0.33918 0.34111 0.34211 0.34743 0.34980 0.35309 0.35399 0.35555 0.35608 0.35717 0.35748 0.35789 0.35894 0.35989 0.36039 0.36164 0.36281 0.36452 0.36968 0.38332 0.39067 0.40381 0.41105 0.41308 0.42982 0.43363 0.44257 0.45479 0.46150 0.46591 0.46638 0.46681 0.46706 0.46914 0.49317 0.50549 0.51231 0.53558 0.56149 0.87615 0.91101 Angle between quadratic step and forces= 74.69 degrees. 1 2 0.00022665 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.75612 2.55446 2.26803 2.25586 2.61275 2.61474 2.60760 2.62234 2.66226 2.68836 1.91267 2.88573 2.90796 2.87292 2.64356 2.64152 2.06110 2.06282 2.06008 2.62880 2.04593 2.62956 2.04418 2.62854 2.04627 2.62967 2.04681 2.63957 2.64282 2.63370 2.04493 2.62748 2.05071 2.63439 2.63682 2.63111 2.04854 2.63703 2.04862 2.04729 2.62983 2.04676 2.63516 2.04541 2.63769 2.04869 2.63286 2.04925 2.04738 1.93300 2.06278 2.16552 2.15303 1.96082 2.03369 1.93384 1.99329 1.91485 1.80474 1.89468 1.86406 2.00281 1.97211 2.08236 2.11586 2.08206 2.23656 2.22881 1.81652 1.91211 1.92473 1.91530 1.90795 1.90585 1.89772 2.19518 1.88387 2.20356 2.10316 2.09584 2.08294 2.10101 2.09538 2.08676 2.08575 2.11633 2.08075 2.08777 2.10972 2.08553 2.07484 2.10188 2.10611 2.12804 2.06479 2.08942 2.08972 2.10874 2.08470 2.09440 2.09176 2.09703 2.03175 2.14380 2.10689 2.10857 2.07716 2.09742 2.10457 2.08198 2.09662 2.07965 2.10259 2.10094 2.08464 2.07537 2.12317 2.07997 2.09897 2.10421 2.10397 2.08350 2.09571 2.10687 2.07963 2.09663 2.08401 2.09959 2.09959 -1.77809 0.20538 2.30392 3.04648 -0.12971 -1.96912 1.20084 -2.76326 0.41948 1.71879 -2.24610 -1.32185 0.99645 0.17627 -2.91353 -3.05647 0.13692 3.03875 -0.13765 -0.01246 3.09432 -0.36883 2.81960 -2.65981 0.52862 3.08827 0.02909 1.14338 -1.91580 -1.05669 2.16732 2.99350 -0.19958 -1.26976 1.82035 0.94862 -2.24446 1.12802 -0.97274 -3.06286 -1.02106 -3.12181 1.07125 3.11917 1.01841 -1.07171 -3.04178 0.04566 0.01901 3.10645 3.03907 -0.09362 -0.02012 3.13038 0.00536 3.11792 -3.08248 0.03009 -0.00313 -3.12512 3.12961 0.00761 3.14093 -0.02910 0.02777 3.14093 3.14073 0.02801 -0.02019 -3.13291 -3.10480 0.04375 -0.01070 3.13786 3.10161 -0.03972 0.00578 -3.13554 0.00861 -3.12356 -3.13985 0.01117 0.00134 3.13682 -3.14051 -0.00504 -3.10591 0.03629 -0.00454 3.13767 3.10603 -0.02629 0.00731 -3.12501 -0.00151 -3.13825 3.13055 -0.00619 -0.00349 3.13326 -3.13892 -0.00217 -0.00152 -3.13925 3.13944 0.00171 -0.00408 -3.13497 3.12821 -0.00268 0.00469 -3.13937 -3.14080 -0.00167 -0.00185 -3.14098 3.12894 -0.01019 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00036 0.00031 -0.00014 -0.00020 0.00004 0.00010 -0.00005 0.00002 0.00001 -0.00003 0.00008 0.00005 0.00002 0.00009 -0.00005 0.00002 0.00009 0.00010 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00002 -0.00007 -0.00003 -0.00005 -0.00001 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 0.00003 -0.00000 0.00003 -0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00003 -0.00004 0.00002 -0.00003 0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00006 -0.00005 -0.00001 0.00001 0.00006 0.00006 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 2.75611 2.55448 2.26803 2.25585 2.61274 2.61475 2.60758 2.62234 2.66224 2.68835 1.91267 2.88572 2.90795 2.87292 2.64357 2.64151 2.06110 2.06283 2.06008 2.62879 2.04593 2.62957 2.04418 2.62855 2.04627 2.62966 2.04681 2.63957 2.64282 2.63370 2.04493 2.62748 2.05071 2.63440 2.63681 2.63110 2.04853 2.63703 2.04862 2.04729 2.62982 2.04676 2.63516 2.04541 2.63769 2.04869 2.63285 2.04925 2.04738 1.93301 2.06275 2.16552 2.15304 1.96083 2.03371 1.93387 1.99331 1.91484 1.80474 1.89467 1.86408 2.00282 1.97211 2.08235 2.11587 2.08206 2.23655 2.22883 1.81652 1.91211 1.92473 1.91532 1.90795 1.90584 1.89771 2.19517 1.88386 2.20358 2.10315 2.09583 2.08294 2.10101 2.09539 2.08676 2.08576 2.11634 2.08073 2.08778 2.10971 2.08554 2.07485 2.10188 2.10610 2.12804 2.06479 2.08941 2.08973 2.10874 2.08469 2.09440 2.09175 2.09703 2.03174 2.14381 2.10690 2.10857 2.07716 2.09742 2.10458 2.08198 2.09661 2.07964 2.10259 2.10094 2.08464 2.07537 2.12317 2.07996 2.09898 2.10420 2.10397 2.08350 2.09571 2.10687 2.07963 2.09663 2.08401 2.09959 2.09959 -1.77811 0.20537 2.30392 3.04645 -0.12968 -1.96875 1.20114 -2.76340 0.41928 1.71882 -2.24600 -1.32190 0.99646 0.17627 -2.91356 -3.05638 0.13697 3.03878 -0.13756 -0.01251 3.09434 -0.36875 2.81970 -2.65980 0.52864 3.08825 0.02907 1.14336 -1.91582 -1.05673 2.16728 2.99344 -0.19960 -1.26983 1.82032 0.94857 -2.24447 1.12798 -0.97277 -3.06290 -1.02108 -3.12183 1.07122 3.11913 1.01837 -1.07176 -3.04175 0.04566 0.01904 3.10645 3.03904 -0.09359 -0.02015 3.13041 0.00534 3.11790 -3.08247 0.03009 -0.00310 -3.12509 3.12957 0.00758 3.14088 -0.02908 0.02774 3.14095 3.14077 0.02799 -0.02015 -3.13293 -3.10480 0.04377 -0.01071 3.13787 3.10161 -0.03974 0.00580 -3.13555 0.00863 -3.12355 -3.13985 0.01116 0.00133 3.13682 -3.14052 -0.00503 -3.10598 0.03624 -0.00455 3.13768 3.10609 -0.02623 0.00731 -3.12501 -0.00152 -3.13825 3.13054 -0.00619 -0.00347 3.13326 -3.13891 -0.00218 -0.00151 -3.13923 3.13944 0.00171 -0.00409 -3.13498 3.12821 -0.00268 0.00467 -3.13937 -3.14081 -0.00167 -0.00184 -3.14098 3.12895 -0.01019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000984 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.720306e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 7 11 9 11 16 20 6 9 11 17 34 8 9 10 12 13 29 30 31 14 32 15 33 16 35 16 36 18 19 21 37 22 38 24 25 23 39 23 40 41 26 42 27 43 28 44 28 45 46 1.4585 1.3518 1.2002 1.1937 1.3826 1.3837 1.3799 1.3877 1.4088 1.4226 1.0121 1.5271 1.5388 1.5203 1.3989 1.3978 1.0907 1.0916 1.0901 1.3911 1.0827 1.3915 1.0817 1.391 1.0828 1.3916 1.0831 1.3968 1.3985 1.3937 1.0821 1.3904 1.0852 1.3941 1.3953 1.3923 1.084 1.3955 1.0841 1.0834 1.3916 1.0831 1.3945 1.0824 1.3958 1.0841 1.3932 1.0844 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 16 6 6 9 5 5 17 1 1 1 8 8 9 7 7 12 2 2 5 7 7 7 29 29 30 1 1 3 8 8 14 8 8 15 12 12 16 13 13 16 4 4 14 6 6 18 17 17 21 17 17 22 4 4 24 18 18 23 19 19 23 21 21 22 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 20 9 11 11 17 34 34 8 9 10 9 10 10 12 13 13 5 7 7 29 30 31 30 31 31 3 5 5 14 32 32 15 33 33 16 35 35 16 36 36 14 15 15 18 19 19 21 37 37 22 38 38 24 25 25 23 39 39 23 40 40 22 41 41 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 110.753 118.1883 124.0754 123.3594 112.3468 116.5221 110.8011 114.2073 109.7131 103.404 108.5569 106.803 114.7526 112.9934 119.3106 121.23 119.293 128.1455 127.7017 104.0787 109.556 110.2787 109.7389 109.3174 109.197 108.7312 125.7745 107.9379 126.2548 120.5022 120.0825 119.3434 120.3792 120.0566 119.5623 119.5045 121.2569 119.218 119.6203 120.8781 119.4921 118.8796 120.4291 120.6711 121.9277 118.3036 119.7147 119.7322 120.8219 119.4447 120.0002 119.8488 120.151 116.4108 122.8306 120.7161 120.812 119.0123 120.1734 120.5832 119.2885 120.1273 119.155 120.4696 120.3748 119.4413 118.9101 121.6486 119.1735 120.2622 120.5621 120.5483 119.3758 120.0755 120.7146 119.1543 120.1283 119.4048 120.2975 120.2975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 7 7 20 20 16 16 9 9 11 11 6 6 11 11 6 6 9 9 5 5 34 34 1 1 9 9 10 10 1 1 8 8 10 10 1 1 1 8 8 8 9 9 9 7 7 13 13 7 7 12 12 8 8 32 32 8 8 33 33 12 12 35 35 13 13 36 36 6 6 19 19 6 6 18 18 17 17 37 37 17 17 38 38 4 4 25 25 4 4 24 24 18 18 39 39 19 19 40 40 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 7 7 7 11 11 16 16 20 20 6 6 6 6 9 9 9 9 11 11 11 11 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 8 9 10 3 5 14 15 24 25 17 34 17 34 2 7 2 7 1 3 1 3 18 19 18 19 12 13 12 13 12 13 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 35 16 35 16 36 16 36 4 15 4 15 4 14 4 14 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 26 42 26 42 27 43 27 43 22 41 22 41 21 41 21 41 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 -101.8772 11.7676 132.0052 174.5504 -7.4321 -112.8221 68.8029 -158.3231 24.0345 98.4792 -128.6923 -75.7364 57.0921 10.0993 -166.9329 -175.1228 7.8451 174.1078 -7.8869 -0.7137 177.2917 -21.1327 161.551 -152.3961 30.2876 176.9449 1.6669 65.5108 -109.7672 -60.544 124.178 171.5148 -11.4352 -72.7519 104.2982 54.3521 -128.5978 64.6307 -55.7337 -175.4891 -58.5023 -178.8668 61.3779 178.7153 58.3509 -61.4045 -174.2812 2.6161 1.0893 177.9866 174.126 -5.3638 -1.1528 179.3574 0.3072 178.6438 -176.6128 1.7237 -0.1791 -179.056 179.3132 0.4363 179.9619 -1.6672 1.5911 179.962 179.9505 1.6049 -1.1569 -179.5025 -177.8922 2.5068 -0.6128 179.7862 177.7089 -2.276 0.3314 -179.6535 0.4935 -178.9666 -179.8999 0.6399 0.077 179.7266 -179.9382 -0.2886 -177.9558 2.0793 -0.2601 179.775 177.9627 -1.5062 0.4189 -179.05 -0.0865 -179.8087 179.3674 -0.3548 -0.2001 179.5224 -179.8467 -0.1242 -0.0873 -179.8658 179.8766 0.0981 -0.234 -179.6208 179.2332 -0.1536 0.2686 -179.8727 -179.9545 -0.0958 -0.106 -179.9647 179.2748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 752 A 724 A 724 1152 752 98 98 2542.8818589674 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530577837 0.000000 3.520845 0.000000 2.266931 4.584424 0.000000 6.351356 6.423511 7.619898 0.000000 2.232721 2.328847 2.323552 6.787897 0.000000 3.550722 2.914679 2.883455 7.466991 1.379881 0.000000 1.458475 2.463201 3.466190 5.691149 2.309230 3.644823 0.000000 2.441633 3.095595 4.266039 4.168731 3.208274 4.356432 1.527063 0.000000 2.352803 1.200189 3.467618 6.221152 1.387684 2.444472 1.538826 2.461407 0.000000 2.418617 3.086914 4.532917 6.531679 3.496106 4.804454 1.520284 2.566568 2.550871 0.000000 1.351761 3.484238 1.193748 6.879562 1.408810 2.454948 2.313348 3.229155 2.323150 3.460624 0.000000 3.745499 3.140995 5.536991 3.659452 4.086166 5.061353 2.525951 1.398912 3.037528 3.138679 4.446936 0.000000 2.749764 4.263432 4.163233 3.673518 3.761408 4.796455 2.549375 1.397834 3.472998 3.678503 3.415035 2.413379 0.000000 4.858435 4.309184 6.485589 2.388313 5.172644 6.001270 3.810891 2.422317 4.271144 4.472323 5.495136 1.391103 2.789092 0.000000 4.137505 5.185040 5.357481 2.407683 4.918492 5.777894 3.825680 2.420240 4.590572 4.866828 4.696765 2.786174 1.391503 2.417845 0.000000 5.005425 5.190129 6.396779 1.382607 5.507826 6.299317 4.309191 2.786201 4.902353 5.183463 5.585132 2.403303 2.405582 1.390964 1.391563 0.000000 4.263404 3.752884 3.383198 7.023440 2.383504 1.422620 4.386169 4.662767 3.342418 5.747407 3.170170 5.300595 4.792531 5.952101 5.502012 6.023869 0.000000 4.191147 3.873534 3.756736 5.727263 2.813138 2.465087 4.176287 3.986759 3.434890 5.654303 3.400889 4.538152 3.889248 4.935482 4.343136 4.827214 1.396798 0.000000 5.535053 4.957476 4.260859 8.122113 3.636631 2.422063 5.758710 6.052624 4.659576 7.084719 4.329166 6.654103 6.101500 7.224609 6.716531 7.234189 1.398522 2.417331 0.000000 6.985003 6.941074 7.898766 1.383662 7.127184 7.583960 6.444108 4.978622 6.752735 7.479121 7.279737 4.579827 4.349505 3.384726 3.062988 2.373494 6.893064 5.520489 7.815306 0.000000 5.415356 5.138860 4.833418 5.748144 4.198161 3.729673 5.433396 4.993847 4.788336 6.928857 4.655809 5.414615 4.641170 5.490408 4.725693 5.142713 2.413369 1.393692 2.781250 5.210269 0.000000 6.506258 5.991130 5.234969 8.125880 4.785552 3.700814 6.719073 6.749664 5.724312 8.130713 5.368667 7.269754 6.597906 7.603307 6.960732 7.437741 2.415287 2.786118 1.390404 7.589035 2.403943 0.000000 6.465468 6.078350 5.487225 7.044066 5.021538 4.221228 6.592445 6.310613 5.788444 8.073588 5.513846 6.744402 5.981498 6.847033 6.093555 6.515351 2.799681 2.422569 2.419685 6.375939 1.392322 1.395456 0.000000 8.233427 8.334862 9.084253 2.360909 8.464322 8.896750 7.763317 6.280337 8.131490 8.764087 8.541497 5.894635 5.542257 4.642753 4.183653 3.595923 8.127734 6.736788 8.961757 1.394059 6.256032 8.596227 7.301417 0.000000 6.713097 6.364338 7.330213 2.440285 6.451778 6.687490 6.210475 4.893970 6.224166 7.413485 6.759420 4.583460 4.350980 3.622549 3.320380 2.837642 5.844862 4.474315 6.642664 1.395347 3.996708 6.321137 5.089262 2.424365 0.000000 9.113024 9.114954 9.691487 3.641644 9.125421 9.376351 8.721257 7.298300 8.931323 9.836051 9.250190 6.969340 6.519840 5.773678 5.219436 4.758045 8.434897 7.052411 9.080311 2.405669 6.310887 8.508286 7.145185 1.391643 2.790849 0.000000 7.776580 7.370844 8.081410 3.694016 7.311239 7.328810 7.383547 6.155190 7.251299 8.664023 7.646824 5.911291 5.549819 4.997662 4.561303 4.218994 6.280955 4.952642 6.818046 2.405924 4.098525 6.217078 4.878461 2.787229 1.394464 2.408116 0.000000 8.916724 8.697368 9.241850 4.168044 8.619020 8.677195 8.562255 7.252694 8.551205 9.799427 8.856071 6.985041 6.530338 5.929056 5.382901 5.016139 7.610396 6.275044 8.099362 2.786332 5.357488 7.403290 6.027371 2.420644 2.422874 1.395806 1.393248 0.000000 2.696403 4.109060 4.913068 6.475441 4.295245 5.656350 2.147307 2.804369 3.486631 1.090688 3.959217 3.444430 3.652038 4.619152 4.776237 5.176445 6.506028 6.286486 7.859315 7.526229 7.488890 8.842755 8.690233 8.727076 7.640644 9.872780 8.934669 9.972928 0.000000 2.636022 3.319938 4.427098 7.571525 3.516629 4.747063 2.157128 3.500340 2.789541 1.091600 3.463249 4.141474 4.540856 5.505085 5.811872 6.208633 5.881672 6.038713 7.131203 8.463690 7.382678 8.293863 8.413865 9.766119 8.306281 10.794639 9.504668 10.684861 1.780138 0.000000 3.365718 2.908223 5.425688 6.438190 4.020031 5.211019 2.149225 2.828908 2.804655 1.090149 4.287614 2.881865 4.126741 4.193495 5.130656 5.152864 6.125975 5.983865 7.461922 7.434889 7.225465 8.481516 8.388890 8.728213 7.396053 9.827017 8.675409 9.811825 1.777627 1.773219 0.000000 4.129998 2.704124 5.960523 4.526169 4.223234 5.151359 2.718452 2.155789 2.953586 2.965257 4.797490 1.082659 3.397048 2.140891 3.868219 3.381123 5.577947 5.015802 6.907203 5.433307 5.987103 7.631376 7.241618 6.744351 5.369410 7.797278 6.654288 7.767218 3.465180 3.874502 2.368599 0.000000 2.357200 4.718497 3.458674 4.546754 3.672880 4.711510 2.758192 2.153779 3.727820 3.905243 2.949110 3.396368 1.081735 3.870812 2.142827 3.384182 4.728750 3.969097 5.971008 5.095361 4.732832 6.497079 5.972647 6.196973 5.034393 7.084608 6.100285 7.048923 3.801968 4.593879 4.587671 4.295637 0.000000 3.934376 3.643278 2.833599 8.419304 1.980015 1.012141 4.258853 5.158997 3.148092 5.273874 2.718514 5.953102 5.568350 6.952430 6.624207 7.232954 2.056477 3.291603 2.580498 8.535909 4.446940 3.952207 4.720653 9.831385 7.635956 10.286377 8.228574 9.562233 6.111710 5.020844 5.765121 6.007425 5.341508 0.000000 5.841247 4.798099 7.476719 2.601057 5.992457 6.729997 4.683820 3.410581 4.993096 5.185297 6.453685 2.161229 3.871709 1.082837 3.391409 2.139570 6.664724 5.662256 7.881881 3.546932 6.126285 8.209800 7.429897 4.686623 3.857277 5.802912 5.163275 6.011100 5.368524 6.202940 4.710290 2.483736 4.953385 7.701283 0.000000 4.757306 6.142527 5.681403 2.636947 5.602115 6.377268 4.703093 3.406665 5.471369 5.775795 5.221028 3.869192 2.157879 3.393468 1.083125 2.143279 5.945774 4.732220 7.047550 2.993200 4.877401 7.137362 6.168724 3.854080 3.351184 4.793542 4.400958 5.030099 5.601440 6.675874 6.131633 4.951098 2.481108 7.173359 4.274804 0.000000 3.495221 3.341130 3.636916 4.895281 2.522984 2.718261 3.307915 2.929643 2.815007 4.796589 3.022689 3.501543 2.876035 3.938629 3.391363 3.870567 2.161241 1.082129 3.404349 4.897115 2.143863 3.868146 3.396335 6.188879 4.040955 6.700522 4.802508 6.111968 5.365288 5.314422 5.105407 4.065434 3.109304 3.643453 4.740077 3.925795 0.000000 5.945944 5.297437 4.508633 9.111360 3.963643 2.631991 6.228020 6.738070 5.043736 7.433199 4.669128 7.369965 6.895902 8.062261 7.629082 8.163045 2.155043 3.400494 1.085187 8.860973 3.866437 2.150950 3.402472 10.028784 7.701006 10.162616 7.890722 9.175497 8.258082 7.323766 7.825691 7.519369 6.710379 2.396109 8.713209 7.998029 4.303197 0.000000 5.731020 5.589698 5.425744 4.932703 4.841013 4.602010 5.670600 4.944586 5.243846 7.154030 5.184284 5.251859 4.414456 5.065862 4.187286 4.523712 3.390093 2.140795 3.865194 4.252053 1.084038 3.390598 2.151961 5.220619 3.031086 5.235840 3.073674 4.306929 7.606581 7.741995 7.409059 5.943290 4.612553 5.386195 5.663854 4.216281 2.451434 4.950376 0.000000 7.490719 6.940622 6.059162 9.122717 5.733935 4.561485 7.750955 7.828261 6.713832 9.139155 6.299078 8.342285 7.666962 8.663033 8.011854 8.486193 3.393465 3.870169 2.140852 8.510399 3.389858 1.084085 2.154332 9.449712 7.210295 9.248385 6.959899 8.070482 9.868028 9.245348 9.493776 8.677077 7.529579 4.648836 9.240321 8.141694 4.952221 2.465831 4.292313 0.000000 7.424787 7.072847 6.442109 7.345034 6.080883 5.304545 7.552197 7.143318 6.809079 9.045946 6.516215 7.512693 6.702769 7.452680 6.631859 7.003476 3.883045 3.404713 3.401482 6.497421 2.154543 2.156367 1.083382 7.252167 5.189056 6.891739 4.686884 5.674201 9.620813 9.434148 9.343652 8.057870 6.708295 5.785523 7.976149 6.579012 4.289374 4.297165 2.486552 2.487402 0.000000 8.628007 8.896914 9.646437 2.550106 9.085297 9.637928 8.143209 6.627397 8.671391 9.012486 9.078230 6.209246 5.883357 4.916677 4.495919 3.878311 8.962526 7.580517 9.869605 2.139251 7.201919 9.571530 8.297696 1.083099 3.395823 2.165998 3.870091 3.411367 8.858651 10.051241 8.959416 7.056791 6.541221 10.570127 4.908824 4.139615 6.941280 10.926005 6.185532 10.450639 8.284042 0.000000 5.881665 5.307854 6.515443 2.700748 5.451506 5.676496 5.314938 4.097380 5.199916 6.553930 5.873585 3.806198 3.744291 3.072731 2.992799 2.565014 4.906907 3.569786 5.791076 2.154254 3.313364 5.626749 4.518628 3.404229 1.082385 3.873169 2.156620 3.404798 6.886655 7.400810 6.529513 4.536674 4.468846 6.644929 3.423189 3.303946 3.079918 6.821666 2.523270 6.578329 4.819397 4.284850 0.000000 10.098123 10.188576 10.664452 4.502365 10.180628 10.435730 9.736086 8.295786 9.994453 10.822804 10.258772 7.965212 7.472454 6.734535 6.141184 5.698730 9.472858 8.092930 10.078551 3.386056 7.302036 9.446582 8.066420 2.142930 3.874959 1.084123 3.392892 2.154129 10.807383 11.795796 10.815951 8.796539 8.000960 11.334675 6.718678 5.631672 7.758671 11.162496 6.222247 10.140190 7.729015 2.491859 4.957269 0.000000 7.859935 7.247287 7.924316 4.576776 7.107193 6.924774 7.509930 6.435233 7.170966 8.858948 7.549701 6.255219 5.915905 5.515935 5.124955 4.883194 5.767075 4.537089 6.123602 3.385852 3.506880 5.397695 4.064702 3.871592 2.143324 3.393895 1.084414 2.152628 9.238963 9.615948 8.886894 6.920411 6.397972 7.783945 5.708413 5.032450 4.614865 7.178015 2.591996 6.062051 3.777806 4.954387 2.473160 4.293614 0.000000 9.779421 9.514086 9.926983 5.251280 9.359998 9.294878 9.479474 8.222331 9.381687 10.761385 9.617938 7.987489 7.487215 6.968672 6.386113 6.078371 8.133383 6.857536 8.458451 3.869758 5.787606 7.610110 6.231884 3.402149 3.404217 2.155904 2.153599 1.083427 10.967930 11.614350 10.789091 8.746695 7.943336 10.141298 7.034808 5.986867 6.837092 9.517520 4.787621 8.153766 5.699881 4.309897 4.299864 2.485684 2.484154 0.000000 C22H18N2O4 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 0 356.2463999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8146,-1.6045,1.3181;2.6211,-.9725,-2.1402;3.5373,.3792,2.1435;-3.3764,-1.9488,-.0574;3.1009,.0801,-.119;3.2908,1.3769,-.5506;2.3123,-2.0848,.0358;.7863,-2.1339,.0661;2.702,-.9629,-.9428;2.9856,-3.4103,-.2818;3.1779,-.3052,1.2339;.0901,-2.5068,-1.0885;.0702,-1.7203,1.193;-1.2992,-2.4462,-1.1258;-1.3195,-1.657,1.1595;-1.9959,-2.0046,-.0058;2.2206,2.2858,-.3217;.912,1.8471,-.1073;2.4929,3.6567,-.3709;-3.9822,-.7054,-.0179;-.1094,2.779,.0686;1.4642,4.5764,-.1999;.156,4.145,.0232;-5.314,-.6771,.3932;-3.3328,.4653,-.4113;-5.9976,.5348,.415;-4.03,1.6726,-.3808;-5.3602,1.7159,.0315;2.6893,-4.1565,.4564;4.0712,-3.2969,-.2649;2.6844,-3.7479,-1.2736;.6325,-2.7979,-1.9791;.5956,-1.4392,2.0958;4.1975,1.7224,-.2625;-1.8493,-2.7111,-2.0201;-1.8817,-1.3232,2.023;.6805,.7907,-.0694;3.5079,3.9999,-.543;-1.1178,2.4256,.2511;1.6891,5.6363,-.2357;-.6416,4.8646,.1637;-5.7904,-1.6038,.6889;-2.3032,.4326,-.7438;-7.0326,.5559,.737;-3.5269,2.5812,-.6925;-5.8957,2.6575,.052; 0.2486052 0.1365744 0.0986045 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 NBasis= 724 RedAO= T EigKep= 1.07D-06 NBF= 724 NBsUse= 720 1.00D-06 EigRej= 9.95D-07 NBFU= 720 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= 748 748 748 748 748 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1259.96096892498 -1259.96096892 1 1.254851016279e+03 -8.021248324102e+03 2.963607537714e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414432450 LenY= 1413866194 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14220 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.36% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.10D-14 1.00D-09 XBig12= 3.65D+02 5.62D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.10D-14 1.00D-09 XBig12= 8.05D+01 1.93D+00. 138 vectors produced by pass 2 Test12= 6.10D-14 1.00D-09 XBig12= 6.46D-01 6.35D-02. 138 vectors produced by pass 3 Test12= 6.10D-14 1.00D-09 XBig12= 3.16D-03 3.82D-03. 138 vectors produced by pass 4 Test12= 6.10D-14 1.00D-09 XBig12= 9.86D-06 1.99D-04. 133 vectors produced by pass 5 Test12= 6.10D-14 1.00D-09 XBig12= 1.82D-08 7.38D-06. 55 vectors produced by pass 6 Test12= 6.10D-14 1.00D-09 XBig12= 2.55D-11 3.31D-07. 3 vectors produced by pass 7 Test12= 6.10D-14 1.00D-09 XBig12= 3.41D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.74D-15 Solved reduced A of dimension 881 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.657 -14.640 293.237 -11.232 9.167 199.904 486.809 -11.068 442.172 -23.593 23.532 362.285 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123533.100S 2024-10-10T19:02:27.000 -19.20058 -19.17456 -19.14041 -19.13795 -14.42297 -14.38848 -10.35691 -10.31709 -10.28797 -10.25428 -10.24965 -10.23303 -10.21353 -10.20160 -10.20104 -10.19719 -10.19698 -10.19614 -10.18854 -10.18763 -10.18689 -10.18604 -10.18590 -10.18567 -10.18417 -10.18325 -10.18069 -10.17843 -1.16299 -1.09532 -1.09253 -1.07155 -1.04112 -0.90374 -0.89175 -0.86816 -0.85456 -0.83051 -0.77950 -0.77447 -0.76320 -0.76182 -0.75577 -0.74338 -0.70129 -0.66933 -0.66133 -0.64451 -0.63855 -0.63184 -0.62480 -0.60643 -0.60023 -0.57252 -0.56469 -0.55958 -0.53776 -0.51402 -0.50943 -0.50136 -0.49649 -0.48858 -0.48770 -0.47443 -0.47070 -0.45976 -0.45681 -0.45551 -0.45441 -0.44983 -0.44257 -0.44111 -0.43728 -0.43298 -0.43114 -0.42057 -0.41184 -0.40739 -0.40107 -0.39619 -0.38083 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2.81632 2.82170 2.82977 2.83718 2.83862 2.85440 2.86035 2.86375 2.87792 2.88087 2.88561 2.89181 2.89244 2.90223 2.90706 2.91138 2.92723 2.93183 2.93482 2.94433 2.94924 2.95667 2.97388 2.97744 2.99454 3.00679 3.02780 3.04383 3.06639 3.07666 3.08479 3.09450 3.10262 3.10736 3.12260 3.14620 3.15544 3.16899 3.19089 3.20519 3.21783 3.22120 3.23374 3.30893 3.31365 3.32977 3.34012 3.35707 3.36432 3.37549 3.38155 3.39244 3.42090 3.43287 3.44894 3.48100 3.49586 3.50820 3.51746 3.52201 3.53115 3.53745 3.55812 3.57751 3.59288 3.61997 3.63134 3.65009 3.67372 3.68790 3.77175 3.80470 3.81173 3.84333 3.85241 3.96063 3.97310 3.98784 3.99419 4.01321 4.02540 4.02867 4.04568 4.07849 4.11178 4.11694 4.14927 4.15376 4.16103 4.16719 4.18820 4.20034 4.22025 4.23814 4.32121 4.34303 4.82720 4.83714 4.84073 4.85038 4.88897 5.09242 5.12573 5.13914 5.15971 5.17431 5.21949 5.32014 5.44315 5.44805 5.72641 5.82233 5.87577 5.92624 23.60035 23.61215 23.62979 23.77410 23.87237 23.90474 23.93260 23.94934 23.95320 23.95826 23.96302 23.97167 23.97290 24.05269 24.06734 24.06936 24.09028 24.09518 24.09664 24.17594 24.18983 24.19425 35.49287 35.57105 49.92603 49.98335 50.00417 50.07365 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.022739 -0.220424 -0.260245 0.024469 -0.180667 0.094798 0.173402 0.388424 0.129807 -0.328848 0.201547 -0.221123 -0.225724 -0.245198 -0.077016 -0.466279 -0.208269 0.393422 -0.517986 -0.645654 -0.067545 -0.040220 -0.419883 -0.340948 0.842667 -0.188694 -0.180380 -0.174276 0.178628 0.165057 0.180845 0.147700 0.152054 0.246181 0.140196 0.140162 0.212464 0.107616 0.130349 0.128614 0.125002 0.128884 0.161296 0.131226 0.136049 0.125782 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C 0.022739 -0.220424 -0.260245 0.024469 -0.180667 0.340979 0.173402 0.388424 0.129807 0.195681 0.201547 -0.073423 -0.073671 -0.105002 0.063146 -0.466279 -0.208269 0.605886 -0.410370 -0.645654 0.062804 0.088394 -0.294880 -0.212064 1.003963 -0.057468 -0.044331 -0.048494 0.00000 -1.86920817e-01 -6.72083143e-02 -1.26924619e-01 3.35656884e+02 -1.46400035e+01 2.93236624e+02 -1.12322316e+01 9.16683585e+00 1.99904262e+02 -3.3576 -2.4068 0.0002 0.0004 0.0008 0.5226 5.3846 21.9502 29.5439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8797 21.9444 29.5438 38.2798 46.8782 51.7105 61.9188 78.3973 98.5043 118.6665 164.2639 188.3498 198.7216 214.7542 223.6467 246.4657 262.2080 274.1583 305.4362 324.1221 332.2333 361.0629 395.7414 416.0957 417.0333 423.2509 434.2386 444.7200 481.3937 501.6401 519.9072 540.7223 560.4713 600.5177 609.3647 622.2647 632.9279 636.5535 651.0529 655.2864 701.5007 702.5311 714.2705 725.2813 734.2019 760.4240 763.2143 766.2810 768.6436 801.7433 832.7338 837.9707 842.4966 850.0546 852.9056 876.2242 889.0071 900.6252 910.7619 952.4254 973.5497 977.9235 979.8724 991.6288 995.9939 998.7920 1003.9631 1010.8149 1013.9365 1034.1671 1044.8291 1052.0208 1099.4377 1101.4749 1104.3157 1120.6340 1144.0043 1153.3014 1185.9218 1191.2796 1192.3232 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C22H18N2O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3795,-2.33,1.0302;2.4006,-1.1281,-2.2791;3.4571,-.6865,2.16;-3.722,-1.217,-.3383;3.0272,-.528,-.1179;3.4792,.7575,-.3357;1.8248,-2.4902,-.3092;.3187,-2.2403,-.2763;2.4518,-1.3261,-1.0965;2.2322,-3.8547,-.8416;2.9931,-1.132,1.1544;-.4081,-2.2786,-1.4709;-.3302,-1.8785,.9078;-1.757,-1.9388,-1.488;-1.679,-1.5366,.8949;-2.3812,-1.5527,-.3064;2.6031,1.8119,.0447;1.2288,1.6125,.1948;3.1408,3.0916,.2156;-4.0723,.0991,-.0942;.4065,2.6879,.5262;2.309,4.1574,.5404;.9363,3.9637,.7002;-5.3824,.3245,.3256;-3.1958,1.1655,-.298;-5.8147,1.6284,.5479;-3.6426,2.4662,-.0679;-4.9482,2.7057,.3556;1.7765,-4.6355,-.2315;3.3181,-3.9626,-.8143;1.8953,-3.9631,-1.8727;.0886,-2.5253,-2.4007;.2175,-1.8549,1.8403;4.4286,.866,-.0021;-2.3259,-1.9433,-2.4093;-2.1861,-1.2405,1.805;.7933,.6307,.0633;4.2074,3.25,.0939;-.656,2.5167,.6565;2.7386,5.1436,.6746;.2925,4.7951,.9609;-6.039,-.5245,.4712;-2.1848,.9831,-.6387;-6.8331,1.8023,.8765;-2.9631,3.2951,-.2323;-5.2885,3.7191,.5318; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction famoxadone CONF17 gas 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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0.000000 5.945944 5.297437 4.508633 9.111360 3.963643 2.631991 6.228020 6.738070 5.043736 7.433199 4.669128 7.369965 6.895902 8.062261 7.629082 8.163045 2.155043 3.400494 1.085187 8.860973 3.866437 2.150950 3.402472 10.028784 7.701006 10.162616 7.890722 9.175497 8.258082 7.323766 7.825691 7.519369 6.710379 2.396109 8.713209 7.998029 4.303197 0.000000 5.731020 5.589698 5.425744 4.932703 4.841013 4.602010 5.670600 4.944586 5.243846 7.154030 5.184284 5.251859 4.414456 5.065862 4.187286 4.523712 3.390093 2.140795 3.865194 4.252053 1.084038 3.390598 2.151961 5.220619 3.031086 5.235840 3.073674 4.306929 7.606581 7.741995 7.409059 5.943290 4.612553 5.386195 5.663854 4.216281 2.451434 4.950376 0.000000 7.490719 6.940622 6.059162 9.122717 5.733935 4.561485 7.750955 7.828261 6.713832 9.139155 6.299078 8.342285 7.666962 8.663033 8.011854 8.486193 3.393465 3.870169 2.140852 8.510399 3.389858 1.084085 2.154332 9.449712 7.210295 9.248385 6.959899 8.070482 9.868028 9.245348 9.493776 8.677077 7.529579 4.648836 9.240321 8.141694 4.952221 2.465831 4.292313 0.000000 7.424787 7.072847 6.442109 7.345034 6.080883 5.304545 7.552197 7.143318 6.809079 9.045946 6.516215 7.512693 6.702769 7.452680 6.631859 7.003476 3.883045 3.404713 3.401482 6.497421 2.154543 2.156367 1.083382 7.252167 5.189056 6.891739 4.686884 5.674201 9.620813 9.434148 9.343652 8.057870 6.708295 5.785523 7.976149 6.579012 4.289374 4.297165 2.486552 2.487402 0.000000 8.628007 8.896914 9.646437 2.550106 9.085297 9.637928 8.143209 6.627397 8.671391 9.012486 9.078230 6.209246 5.883357 4.916677 4.495919 3.878311 8.962526 7.580517 9.869605 2.139251 7.201919 9.571530 8.297696 1.083099 3.395823 2.165998 3.870091 3.411367 8.858651 10.051241 8.959416 7.056791 6.541221 10.570127 4.908824 4.139615 6.941280 10.926005 6.185532 10.450639 8.284042 0.000000 5.881665 5.307854 6.515443 2.700748 5.451506 5.676496 5.314938 4.097380 5.199916 6.553930 5.873585 3.806198 3.744291 3.072731 2.992799 2.565014 4.906907 3.569786 5.791076 2.154254 3.313364 5.626749 4.518628 3.404229 1.082385 3.873169 2.156620 3.404798 6.886655 7.400810 6.529513 4.536674 4.468846 6.644929 3.423189 3.303946 3.079918 6.821666 2.523270 6.578329 4.819397 4.284850 0.000000 10.098123 10.188576 10.664452 4.502365 10.180628 10.435730 9.736086 8.295786 9.994453 10.822804 10.258772 7.965212 7.472454 6.734535 6.141184 5.698730 9.472858 8.092930 10.078551 3.386056 7.302036 9.446582 8.066420 2.142930 3.874959 1.084123 3.392892 2.154129 10.807383 11.795796 10.815951 8.796539 8.000960 11.334675 6.718678 5.631672 7.758671 11.162496 6.222247 10.140190 7.729015 2.491859 4.957269 0.000000 7.859935 7.247287 7.924316 4.576776 7.107193 6.924774 7.509930 6.435233 7.170966 8.858948 7.549701 6.255219 5.915905 5.515935 5.124955 4.883194 5.767075 4.537089 6.123602 3.385852 3.506880 5.397695 4.064702 3.871592 2.143324 3.393895 1.084414 2.152628 9.238963 9.615948 8.886894 6.920411 6.397972 7.783945 5.708413 5.032450 4.614865 7.178015 2.591996 6.062051 3.777806 4.954387 2.473160 4.293614 0.000000 9.779421 9.514086 9.926983 5.251280 9.359998 9.294878 9.479474 8.222331 9.381687 10.761385 9.617938 7.987489 7.487215 6.968672 6.386113 6.078371 8.133383 6.857536 8.458451 3.869758 5.787606 7.610110 6.231884 3.402149 3.404217 2.155904 2.153599 1.083427 10.967930 11.614350 10.789091 8.746695 7.943336 10.141298 7.034808 5.986867 6.837092 9.517520 4.787621 8.153766 5.699881 4.309897 4.299864 2.485684 2.484154 0.000000 C22H18N2O4 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 0 356.2463999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8146,-1.6045,1.3181;2.6211,-.9725,-2.1402;3.5373,.3792,2.1435;-3.3764,-1.9488,-.0574;3.1009,.0801,-.119;3.2908,1.3769,-.5506;2.3123,-2.0848,.0358;.7863,-2.1339,.0661;2.702,-.9629,-.9428;2.9856,-3.4103,-.2818;3.1779,-.3052,1.2339;.0901,-2.5068,-1.0885;.0702,-1.7203,1.193;-1.2992,-2.4462,-1.1258;-1.3195,-1.657,1.1595;-1.9959,-2.0046,-.0058;2.2206,2.2858,-.3217;.912,1.8471,-.1073;2.4929,3.6567,-.3709;-3.9822,-.7054,-.0179;-.1094,2.779,.0686;1.4642,4.5764,-.1999;.156,4.145,.0232;-5.314,-.6771,.3932;-3.3328,.4653,-.4113;-5.9976,.5348,.415;-4.03,1.6726,-.3808;-5.3602,1.7159,.0315;2.6893,-4.1565,.4564;4.0712,-3.2969,-.2649;2.6844,-3.7479,-1.2736;.6325,-2.7979,-1.9791;.5956,-1.4392,2.0958;4.1975,1.7224,-.2625;-1.8493,-2.7111,-2.0201;-1.8817,-1.3232,2.023;.6805,.7907,-.0694;3.5079,3.9999,-.543;-1.1178,2.4256,.2511;1.6891,5.6363,-.2357;-.6416,4.8646,.1637;-5.7904,-1.6038,.6889;-2.3032,.4326,-.7438;-7.0326,.5559,.737;-3.5269,2.5812,-.6925;-5.8957,2.6575,.052; 0.2486052 0.1365744 0.0986045 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 NBasis= 724 RedAO= T EigKep= 1.07D-06 NBF= 724 NBsUse= 720 1.00D-06 EigRej= 9.95D-07 NBFU= 720 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= 748 748 748 748 748 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1259.96096892515 -1259.96096893 1 1.254851015792e+03 -8.021248323820e+03 2.963607537919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414432450 LenY= 1413866194 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. PT904.600S 2024-10-10T19:07:06.000 -19.20058 -19.17456 -19.14041 -19.13795 -14.42297 -14.38848 -10.35691 -10.31709 -10.28797 -10.25428 -10.24965 -10.23303 -10.21353 -10.20160 -10.20104 -10.19719 -10.19698 -10.19614 -10.18854 -10.18763 -10.18689 -10.18604 -10.18590 -10.18567 -10.18417 -10.18325 -10.18069 -10.17843 -1.16299 -1.09532 -1.09253 -1.07155 -1.04112 -0.90374 -0.89175 -0.86816 -0.85456 -0.83051 -0.77950 -0.77447 -0.76320 -0.76182 -0.75577 -0.74338 -0.70129 -0.66933 -0.66133 -0.64451 -0.63855 -0.63184 -0.62480 -0.60643 -0.60023 -0.57252 -0.56469 -0.55958 -0.53776 -0.51402 -0.50943 -0.50136 -0.49649 -0.48858 -0.48770 -0.47443 -0.47070 -0.45976 -0.45681 -0.45551 -0.45441 -0.44983 -0.44257 -0.44111 -0.43728 -0.43298 -0.43114 -0.42057 -0.41184 -0.40739 -0.40107 -0.39619 -0.38083 -0.37883 -0.37699 -0.37463 -0.36099 -0.35526 -0.34369 -0.34149 -0.33856 -0.32916 -0.31466 -0.29782 -0.28344 -0.27030 -0.26790 -0.26686 -0.24103 -0.23596 -0.05389 -0.04329 -0.02848 -0.02261 -0.02239 -0.01514 -0.01355 -0.00740 0.00001 0.00298 0.01314 0.01592 0.01823 0.01984 0.02429 0.03243 0.03379 0.03633 0.03937 0.04284 0.04443 0.05117 0.05280 0.05553 0.05985 0.06266 0.06529 0.06846 0.07430 0.07630 0.08067 0.08832 0.09059 0.09338 0.09583 0.09750 0.09999 0.10346 0.10490 0.10921 0.11159 0.11547 0.11898 0.12112 0.12322 0.12491 0.12663 0.12872 0.13320 0.13516 0.13594 0.13845 0.14087 0.14293 0.14524 0.14723 0.14988 0.15569 0.15805 0.16012 0.16078 0.16824 0.16918 0.17211 0.17424 0.17898 0.17985 0.18283 0.18484 0.18856 0.18961 0.19170 0.19286 0.19492 0.19789 0.19845 0.20052 0.20484 0.20600 0.20972 0.21119 0.21350 0.21401 0.21733 0.21760 0.22214 0.22383 0.22499 0.22789 0.23009 0.23431 0.23773 0.23989 0.24151 0.24363 0.24469 0.24656 0.25340 0.25385 0.25568 0.25769 0.26044 0.26161 0.26529 0.26575 0.26969 0.27236 0.27632 0.27726 0.27822 0.28099 0.28563 0.28746 0.28882 0.29309 0.29566 0.29834 0.30176 0.30441 0.30846 0.31138 0.31640 0.31886 0.32099 0.32230 0.32579 0.32907 0.33109 0.33388 0.33642 0.33874 0.34119 0.34350 0.34963 0.35285 0.35526 0.35777 0.36327 0.36792 0.36963 0.37241 0.37887 0.38341 0.38465 0.39239 0.39612 0.39842 0.40380 0.40586 0.41205 0.41417 0.42068 0.43120 0.43644 0.44824 0.45722 0.46279 0.46493 0.47236 0.47949 0.48517 0.49277 0.49723 0.50425 0.51177 0.51852 0.52292 0.52383 0.52844 0.53389 0.53821 0.54045 0.54453 0.54704 0.55021 0.55365 0.56518 0.56614 0.56961 0.57203 0.58029 0.58195 0.58847 0.59957 0.60126 0.60518 0.61106 0.61427 0.61489 0.61958 0.62475 0.62841 0.63684 0.63971 0.64244 0.64461 0.64991 0.65664 0.66115 0.66725 0.67083 0.67981 0.68227 0.68704 0.69296 0.69533 0.69742 0.70279 0.70565 0.70687 0.71118 0.71580 0.71851 0.72226 0.72675 0.73087 0.73337 0.73503 0.74475 0.74594 0.74672 0.75435 0.76089 0.76757 0.77008 0.77377 0.78131 0.79493 0.80038 0.80285 0.81008 0.81375 0.81713 0.82250 0.82935 0.83517 0.83936 0.84126 0.84626 0.84921 0.85703 0.86352 0.86832 0.87295 0.87525 0.88436 0.88790 0.88975 0.90010 0.90413 0.91087 0.91248 0.92468 0.92925 0.93099 0.93366 0.94160 0.94779 0.96076 0.96593 0.97601 0.98812 0.99029 0.99540 1.00785 1.01259 1.01503 1.02702 1.03011 1.03834 1.04241 1.04981 1.05712 1.05901 1.06416 1.07104 1.07443 1.08695 1.09175 1.09702 1.09960 1.11274 1.11399 1.12292 1.12873 1.13699 1.14149 1.14824 1.15898 1.16106 1.17244 1.18621 1.19248 1.20266 1.21280 1.21736 1.22122 1.23960 1.25874 1.26310 1.27518 1.28323 1.29807 1.30805 1.31523 1.32540 1.33686 1.34961 1.35373 1.36136 1.38351 1.39119 1.40028 1.41212 1.42131 1.42460 1.45874 1.46311 1.46602 1.47767 1.49347 1.49757 1.50126 1.50922 1.51374 1.52130 1.52271 1.53141 1.53396 1.54536 1.54723 1.55274 1.56117 1.56363 1.56592 1.56899 1.56939 1.57698 1.57984 1.58335 1.59169 1.59658 1.60207 1.61130 1.62830 1.63769 1.64270 1.64773 1.65032 1.66016 1.66744 1.67467 1.68667 1.69222 1.69873 1.70736 1.71067 1.72804 1.73571 1.74168 1.74288 1.74538 1.75627 1.77023 1.77692 1.77959 1.78906 1.79486 1.79632 1.79955 1.81567 1.81933 1.83103 1.84043 1.84835 1.85482 1.87409 1.87893 1.88511 1.88870 1.90011 1.91112 1.91239 1.92061 1.92395 1.93133 1.93884 1.94563 1.94599 1.95598 1.95743 1.96376 1.97091 1.97559 1.98155 1.98360 1.98707 1.99327 1.99447 2.00473 2.00811 2.02410 2.03311 2.03936 2.05162 2.05758 2.06808 2.06894 2.07818 2.07979 2.08451 2.09438 2.10954 2.11698 2.12011 2.13669 2.14186 2.14872 2.18461 2.19116 2.23380 2.24439 2.26066 2.27226 2.28293 2.29545 2.31830 2.33116 2.33948 2.34197 2.35263 2.38530 2.39174 2.39726 2.40052 2.41496 2.42553 2.42744 2.43180 2.43641 2.47207 2.47743 2.48438 2.50087 2.50899 2.55019 2.55086 2.57073 2.59903 2.61720 2.62115 2.62533 2.63293 2.63612 2.64715 2.65745 2.66399 2.67284 2.68036 2.68466 2.69145 2.69388 2.70118 2.70397 2.71013 2.71966 2.72480 2.72845 2.73850 2.74948 2.75370 2.75881 2.76398 2.76571 2.77160 2.78329 2.78723 2.79114 2.79943 2.80899 2.81632 2.82170 2.82977 2.83718 2.83862 2.85440 2.86035 2.86375 2.87792 2.88087 2.88561 2.89181 2.89244 2.90223 2.90706 2.91138 2.92723 2.93183 2.93482 2.94433 2.94924 2.95667 2.97388 2.97744 2.99454 3.00679 3.02780 3.04383 3.06639 3.07666 3.08479 3.09450 3.10262 3.10736 3.12260 3.14620 3.15544 3.16899 3.19089 3.20519 3.21783 3.22120 3.23374 3.30893 3.31365 3.32977 3.34012 3.35707 3.36432 3.37549 3.38155 3.39244 3.42090 3.43287 3.44894 3.48100 3.49586 3.50820 3.51746 3.52201 3.53115 3.53745 3.55812 3.57751 3.59288 3.61997 3.63134 3.65009 3.67372 3.68790 3.77175 3.80470 3.81173 3.84333 3.85241 3.96063 3.97310 3.98784 3.99419 4.01321 4.02540 4.02867 4.04568 4.07849 4.11178 4.11694 4.14927 4.15376 4.16103 4.16719 4.18820 4.20034 4.22025 4.23814 4.32121 4.34303 4.82720 4.83714 4.84073 4.85038 4.88897 5.09242 5.12573 5.13914 5.15971 5.17431 5.21949 5.32014 5.44315 5.44805 5.72641 5.82233 5.87577 5.92624 23.60035 23.61215 23.62979 23.77410 23.87237 23.90474 23.93260 23.94934 23.95320 23.95826 23.96302 23.97167 23.97290 24.05269 24.06734 24.06936 24.09028 24.09518 24.09664 24.17594 24.18983 24.19425 35.49287 35.57105 49.92603 49.98335 50.00417 50.07365 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.022739 -0.220424 -0.260245 0.024469 -0.180667 0.094798 0.173402 0.388424 0.129807 -0.328848 0.201547 -0.221123 -0.225724 -0.245198 -0.077016 -0.466279 -0.208269 0.393422 -0.517986 -0.645655 -0.067545 -0.040220 -0.419883 -0.340948 0.842667 -0.188694 -0.180380 -0.174276 0.178628 0.165057 0.180845 0.147700 0.152054 0.246181 0.140196 0.140162 0.212464 0.107616 0.130349 0.128614 0.125002 0.128884 0.161296 0.131226 0.136049 0.125782 -0.00000 -0.4751 -0.1708 -0.3226 0.5992 -152.0533 -148.2761 -178.9748 -4.9911 -7.1779 0.1082 7.7148 11.4920 -19.2067 -4.9911 -7.1779 0.1082 19.7952 28.3928 5.1709 44.1782 23.1747 0.5478 -35.2458 -27.0216 -15.4836 -4.8095 -8220.3479 -4541.3850 -989.8629 -14.6870 -252.3829 -47.7632 25.8411 6.6649 9.0874 -2115.2147 -1884.0086 -1009.5934 -35.0719 -19.3679 16.0049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON05 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction famoxadone CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1259.9609689 RMSD=5.019e-09 Dipole=-0.1932463,-0.0077001,-0.134769 Quadrupole=4.662893,8.9103585,-13.5732515,-2.1145026,-5.1459523,4.8500769 PG=C01 [X(C22H18N2O4)] 0 2.3794581852 -2.330037501 1.0301663116 0 2.4006196709 -1.1280709831 -2.2790897057 0 3.4570758475 -0.6865359299 2.1600420788 0 -3.7220376005 -1.217041487 -0.3383049753 0 3.0271950153 -0.5279670298 -0.1178850222 0 3.4791588839 0.7574756009 -0.3356855866 0 1.8248078213 -2.4901626144 -0.3091892717 0 0.3186917553 -2.2402596447 -0.2762620916 0 2.4517828782 -1.3260734317 -1.0964522503 0 2.2321603606 -3.8546626056 -0.8416057208 0 2.993091839 -1.132007126 1.1544033796 0 -0.4081341981 -2.2785555613 -1.4709217522 0 -0.330218335 -1.8785039505 0.907793891 0 -1.757007926 -1.9388268672 -1.4879661796 0 -1.679011193 -1.536637306 0.8949174129 0 -2.3811778042 -1.552717013 -0.3063943525 0 2.6031290202 1.8118690139 0.0446747795 0 1.2288031948 1.6125360606 0.1948111658 0 3.1407506668 3.0915605557 0.2156015471 0 -4.0723100269 0.0991062262 -0.0942040094 0 0.4065383577 2.6879026188 0.5262395475 0 2.3090086874 4.1573751507 0.5403609775 0 0.9363395928 3.963676199 0.7002281493 0 -5.382406063 0.3244711461 0.3256281362 0 -3.195766547 1.1654782219 -0.2979571502 0 -5.8147468641 1.6284489689 0.5478776643 0 -3.6426361617 2.4662044599 -0.0678507631 0 -4.9482018667 2.7056656319 0.3555824258 0 1.7765017151 -4.6355196019 -0.2314930722 0 3.318063866 -3.962645433 -0.8143456174 0 1.8953494185 -3.9630905641 -1.8727346423 0 0.0886324063 -2.5252860434 -2.4007055817 0 0.2174554515 -1.8549025891 1.840342193 0 4.4285789052 0.8660148141 -0.0021446714 0 -2.3259299379 -1.9432558727 -2.4092938898 0 -2.1861040809 -1.2404506574 1.8050224049 0 0.7933225632 0.6306746809 0.0632504475 0 4.2073990493 3.2499581775 0.0939347428 0 -0.6559509299 2.5167379056 0.6564634504 0 2.7386283693 5.1436100147 0.6745529361 0 0.2924654663 4.7950676145 0.9608619513 0 -6.0389862488 -0.5245442556 0.4711610468 0 -2.184750207 0.9830785235 -0.6387405714 0 -6.8331346231 1.8023467857 0.8764624053 0 -2.9630581807 3.2951182583 -0.2322575663 0 -5.2884634082 3.7190683364 0.5317945416 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C22H18N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3795,-2.33,1.0302;2.4006,-1.1281,-2.2791;3.4571,-.6865,2.16;-3.722,-1.217,-.3383;3.0272,-.528,-.1179;3.4792,.7575,-.3357;1.8248,-2.4902,-.3092;.3187,-2.2403,-.2763;2.4518,-1.3261,-1.0965;2.2322,-3.8547,-.8416;2.9931,-1.132,1.1544;-.4081,-2.2786,-1.4709;-.3302,-1.8785,.9078;-1.757,-1.9388,-1.488;-1.679,-1.5366,.8949;-2.3812,-1.5527,-.3064;2.6031,1.8119,.0447;1.2288,1.6125,.1948;3.1408,3.0916,.2156;-4.0723,.0991,-.0942;.4065,2.6879,.5262;2.309,4.1574,.5404;.9363,3.9637,.7002;-5.3824,.3245,.3256;-3.1958,1.1655,-.298;-5.8147,1.6284,.5479;-3.6426,2.4662,-.0679;-4.9482,2.7057,.3556;1.7765,-4.6355,-.2315;3.3181,-3.9626,-.8143;1.8953,-3.9631,-1.8727;.0886,-2.5253,-2.4007;.2175,-1.8549,1.8403;4.4286,.866,-.0021;-2.3259,-1.9433,-2.4093;-2.1861,-1.2405,1.805;.7933,.6307,.0633;4.2074,3.25,.0939;-.656,2.5167,.6565;2.7386,5.1436,.6746;.2925,4.7951,.9609;-6.039,-.5245,.4712;-2.1848,.9831,-.6387;-6.8331,1.8023,.8765;-2.9631,3.2951,-.2323;-5.2885,3.7191,.5318; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum famoxadone CONF17 gas 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 752 A 724 A 724 1152 752 98 98 2542.8818589674 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530577837 0.000000 3.520845 0.000000 2.266931 4.584424 0.000000 6.351356 6.423511 7.619898 0.000000 2.232721 2.328847 2.323552 6.787897 0.000000 3.550722 2.914679 2.883455 7.466991 1.379881 0.000000 1.458475 2.463201 3.466190 5.691149 2.309230 3.644823 0.000000 2.441633 3.095595 4.266039 4.168731 3.208274 4.356432 1.527063 0.000000 2.352803 1.200189 3.467618 6.221152 1.387684 2.444472 1.538826 2.461407 0.000000 2.418617 3.086914 4.532917 6.531679 3.496106 4.804454 1.520284 2.566568 2.550871 0.000000 1.351761 3.484238 1.193748 6.879562 1.408810 2.454948 2.313348 3.229155 2.323150 3.460624 0.000000 3.745499 3.140995 5.536991 3.659452 4.086166 5.061353 2.525951 1.398912 3.037528 3.138679 4.446936 0.000000 2.749764 4.263432 4.163233 3.673518 3.761408 4.796455 2.549375 1.397834 3.472998 3.678503 3.415035 2.413379 0.000000 4.858435 4.309184 6.485589 2.388313 5.172644 6.001270 3.810891 2.422317 4.271144 4.472323 5.495136 1.391103 2.789092 0.000000 4.137505 5.185040 5.357481 2.407683 4.918492 5.777894 3.825680 2.420240 4.590572 4.866828 4.696765 2.786174 1.391503 2.417845 0.000000 5.005425 5.190129 6.396779 1.382607 5.507826 6.299317 4.309191 2.786201 4.902353 5.183463 5.585132 2.403303 2.405582 1.390964 1.391563 0.000000 4.263404 3.752884 3.383198 7.023440 2.383504 1.422620 4.386169 4.662767 3.342418 5.747407 3.170170 5.300595 4.792531 5.952101 5.502012 6.023869 0.000000 4.191147 3.873534 3.756736 5.727263 2.813138 2.465087 4.176287 3.986759 3.434890 5.654303 3.400889 4.538152 3.889248 4.935482 4.343136 4.827214 1.396798 0.000000 5.535053 4.957476 4.260859 8.122113 3.636631 2.422063 5.758710 6.052624 4.659576 7.084719 4.329166 6.654103 6.101500 7.224609 6.716531 7.234189 1.398522 2.417331 0.000000 6.985003 6.941074 7.898766 1.383662 7.127184 7.583960 6.444108 4.978622 6.752735 7.479121 7.279737 4.579827 4.349505 3.384726 3.062988 2.373494 6.893064 5.520489 7.815306 0.000000 5.415356 5.138860 4.833418 5.748144 4.198161 3.729673 5.433396 4.993847 4.788336 6.928857 4.655809 5.414615 4.641170 5.490408 4.725693 5.142713 2.413369 1.393692 2.781250 5.210269 0.000000 6.506258 5.991130 5.234969 8.125880 4.785552 3.700814 6.719073 6.749664 5.724312 8.130713 5.368667 7.269754 6.597906 7.603307 6.960732 7.437741 2.415287 2.786118 1.390404 7.589035 2.403943 0.000000 6.465468 6.078350 5.487225 7.044066 5.021538 4.221228 6.592445 6.310613 5.788444 8.073588 5.513846 6.744402 5.981498 6.847033 6.093555 6.515351 2.799681 2.422569 2.419685 6.375939 1.392322 1.395456 0.000000 8.233427 8.334862 9.084253 2.360909 8.464322 8.896750 7.763317 6.280337 8.131490 8.764087 8.541497 5.894635 5.542257 4.642753 4.183653 3.595923 8.127734 6.736788 8.961757 1.394059 6.256032 8.596227 7.301417 0.000000 6.713097 6.364338 7.330213 2.440285 6.451778 6.687490 6.210475 4.893970 6.224166 7.413485 6.759420 4.583460 4.350980 3.622549 3.320380 2.837642 5.844862 4.474315 6.642664 1.395347 3.996708 6.321137 5.089262 2.424365 0.000000 9.113024 9.114954 9.691487 3.641644 9.125421 9.376351 8.721257 7.298300 8.931323 9.836051 9.250190 6.969340 6.519840 5.773678 5.219436 4.758045 8.434897 7.052411 9.080311 2.405669 6.310887 8.508286 7.145185 1.391643 2.790849 0.000000 7.776580 7.370844 8.081410 3.694016 7.311239 7.328810 7.383547 6.155190 7.251299 8.664023 7.646824 5.911291 5.549819 4.997662 4.561303 4.218994 6.280955 4.952642 6.818046 2.405924 4.098525 6.217078 4.878461 2.787229 1.394464 2.408116 0.000000 8.916724 8.697368 9.241850 4.168044 8.619020 8.677195 8.562255 7.252694 8.551205 9.799427 8.856071 6.985041 6.530338 5.929056 5.382901 5.016139 7.610396 6.275044 8.099362 2.786332 5.357488 7.403290 6.027371 2.420644 2.422874 1.395806 1.393248 0.000000 2.696403 4.109060 4.913068 6.475441 4.295245 5.656350 2.147307 2.804369 3.486631 1.090688 3.959217 3.444430 3.652038 4.619152 4.776237 5.176445 6.506028 6.286486 7.859315 7.526229 7.488890 8.842755 8.690233 8.727076 7.640644 9.872780 8.934669 9.972928 0.000000 2.636022 3.319938 4.427098 7.571525 3.516629 4.747063 2.157128 3.500340 2.789541 1.091600 3.463249 4.141474 4.540856 5.505085 5.811872 6.208633 5.881672 6.038713 7.131203 8.463690 7.382678 8.293863 8.413865 9.766119 8.306281 10.794639 9.504668 10.684861 1.780138 0.000000 3.365718 2.908223 5.425688 6.438190 4.020031 5.211019 2.149225 2.828908 2.804655 1.090149 4.287614 2.881865 4.126741 4.193495 5.130656 5.152864 6.125975 5.983865 7.461922 7.434889 7.225465 8.481516 8.388890 8.728213 7.396053 9.827017 8.675409 9.811825 1.777627 1.773219 0.000000 4.129998 2.704124 5.960523 4.526169 4.223234 5.151359 2.718452 2.155789 2.953586 2.965257 4.797490 1.082659 3.397048 2.140891 3.868219 3.381123 5.577947 5.015802 6.907203 5.433307 5.987103 7.631376 7.241618 6.744351 5.369410 7.797278 6.654288 7.767218 3.465180 3.874502 2.368599 0.000000 2.357200 4.718497 3.458674 4.546754 3.672880 4.711510 2.758192 2.153779 3.727820 3.905243 2.949110 3.396368 1.081735 3.870812 2.142827 3.384182 4.728750 3.969097 5.971008 5.095361 4.732832 6.497079 5.972647 6.196973 5.034393 7.084608 6.100285 7.048923 3.801968 4.593879 4.587671 4.295637 0.000000 3.934376 3.643278 2.833599 8.419304 1.980015 1.012141 4.258853 5.158997 3.148092 5.273874 2.718514 5.953102 5.568350 6.952430 6.624207 7.232954 2.056477 3.291603 2.580498 8.535909 4.446940 3.952207 4.720653 9.831385 7.635956 10.286377 8.228574 9.562233 6.111710 5.020844 5.765121 6.007425 5.341508 0.000000 5.841247 4.798099 7.476719 2.601057 5.992457 6.729997 4.683820 3.410581 4.993096 5.185297 6.453685 2.161229 3.871709 1.082837 3.391409 2.139570 6.664724 5.662256 7.881881 3.546932 6.126285 8.209800 7.429897 4.686623 3.857277 5.802912 5.163275 6.011100 5.368524 6.202940 4.710290 2.483736 4.953385 7.701283 0.000000 4.757306 6.142527 5.681403 2.636947 5.602115 6.377268 4.703093 3.406665 5.471369 5.775795 5.221028 3.869192 2.157879 3.393468 1.083125 2.143279 5.945774 4.732220 7.047550 2.993200 4.877401 7.137362 6.168724 3.854080 3.351184 4.793542 4.400958 5.030099 5.601440 6.675874 6.131633 4.951098 2.481108 7.173359 4.274804 0.000000 3.495221 3.341130 3.636916 4.895281 2.522984 2.718261 3.307915 2.929643 2.815007 4.796589 3.022689 3.501543 2.876035 3.938629 3.391363 3.870567 2.161241 1.082129 3.404349 4.897115 2.143863 3.868146 3.396335 6.188879 4.040955 6.700522 4.802508 6.111968 5.365288 5.314422 5.105407 4.065434 3.109304 3.643453 4.740077 3.925795 0.000000 5.945944 5.297437 4.508633 9.111360 3.963643 2.631991 6.228020 6.738070 5.043736 7.433199 4.669128 7.369965 6.895902 8.062261 7.629082 8.163045 2.155043 3.400494 1.085187 8.860973 3.866437 2.150950 3.402472 10.028784 7.701006 10.162616 7.890722 9.175497 8.258082 7.323766 7.825691 7.519369 6.710379 2.396109 8.713209 7.998029 4.303197 0.000000 5.731020 5.589698 5.425744 4.932703 4.841013 4.602010 5.670600 4.944586 5.243846 7.154030 5.184284 5.251859 4.414456 5.065862 4.187286 4.523712 3.390093 2.140795 3.865194 4.252053 1.084038 3.390598 2.151961 5.220619 3.031086 5.235840 3.073674 4.306929 7.606581 7.741995 7.409059 5.943290 4.612553 5.386195 5.663854 4.216281 2.451434 4.950376 0.000000 7.490719 6.940622 6.059162 9.122717 5.733935 4.561485 7.750955 7.828261 6.713832 9.139155 6.299078 8.342285 7.666962 8.663033 8.011854 8.486193 3.393465 3.870169 2.140852 8.510399 3.389858 1.084085 2.154332 9.449712 7.210295 9.248385 6.959899 8.070482 9.868028 9.245348 9.493776 8.677077 7.529579 4.648836 9.240321 8.141694 4.952221 2.465831 4.292313 0.000000 7.424787 7.072847 6.442109 7.345034 6.080883 5.304545 7.552197 7.143318 6.809079 9.045946 6.516215 7.512693 6.702769 7.452680 6.631859 7.003476 3.883045 3.404713 3.401482 6.497421 2.154543 2.156367 1.083382 7.252167 5.189056 6.891739 4.686884 5.674201 9.620813 9.434148 9.343652 8.057870 6.708295 5.785523 7.976149 6.579012 4.289374 4.297165 2.486552 2.487402 0.000000 8.628007 8.896914 9.646437 2.550106 9.085297 9.637928 8.143209 6.627397 8.671391 9.012486 9.078230 6.209246 5.883357 4.916677 4.495919 3.878311 8.962526 7.580517 9.869605 2.139251 7.201919 9.571530 8.297696 1.083099 3.395823 2.165998 3.870091 3.411367 8.858651 10.051241 8.959416 7.056791 6.541221 10.570127 4.908824 4.139615 6.941280 10.926005 6.185532 10.450639 8.284042 0.000000 5.881665 5.307854 6.515443 2.700748 5.451506 5.676496 5.314938 4.097380 5.199916 6.553930 5.873585 3.806198 3.744291 3.072731 2.992799 2.565014 4.906907 3.569786 5.791076 2.154254 3.313364 5.626749 4.518628 3.404229 1.082385 3.873169 2.156620 3.404798 6.886655 7.400810 6.529513 4.536674 4.468846 6.644929 3.423189 3.303946 3.079918 6.821666 2.523270 6.578329 4.819397 4.284850 0.000000 10.098123 10.188576 10.664452 4.502365 10.180628 10.435730 9.736086 8.295786 9.994453 10.822804 10.258772 7.965212 7.472454 6.734535 6.141184 5.698730 9.472858 8.092930 10.078551 3.386056 7.302036 9.446582 8.066420 2.142930 3.874959 1.084123 3.392892 2.154129 10.807383 11.795796 10.815951 8.796539 8.000960 11.334675 6.718678 5.631672 7.758671 11.162496 6.222247 10.140190 7.729015 2.491859 4.957269 0.000000 7.859935 7.247287 7.924316 4.576776 7.107193 6.924774 7.509930 6.435233 7.170966 8.858948 7.549701 6.255219 5.915905 5.515935 5.124955 4.883194 5.767075 4.537089 6.123602 3.385852 3.506880 5.397695 4.064702 3.871592 2.143324 3.393895 1.084414 2.152628 9.238963 9.615948 8.886894 6.920411 6.397972 7.783945 5.708413 5.032450 4.614865 7.178015 2.591996 6.062051 3.777806 4.954387 2.473160 4.293614 0.000000 9.779421 9.514086 9.926983 5.251280 9.359998 9.294878 9.479474 8.222331 9.381687 10.761385 9.617938 7.987489 7.487215 6.968672 6.386113 6.078371 8.133383 6.857536 8.458451 3.869758 5.787606 7.610110 6.231884 3.402149 3.404217 2.155904 2.153599 1.083427 10.967930 11.614350 10.789091 8.746695 7.943336 10.141298 7.034808 5.986867 6.837092 9.517520 4.787621 8.153766 5.699881 4.309897 4.299864 2.485684 2.484154 0.000000 C22H18N2O4 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 0 356.2463999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8146,-1.6045,1.3181;2.6211,-.9725,-2.1402;3.5373,.3792,2.1435;-3.3764,-1.9488,-.0574;3.1009,.0801,-.119;3.2908,1.3769,-.5506;2.3123,-2.0848,.0358;.7863,-2.1339,.0661;2.702,-.9629,-.9428;2.9856,-3.4103,-.2818;3.1779,-.3052,1.2339;.0901,-2.5068,-1.0885;.0702,-1.7203,1.193;-1.2992,-2.4462,-1.1258;-1.3195,-1.657,1.1595;-1.9959,-2.0046,-.0058;2.2206,2.2858,-.3217;.912,1.8471,-.1073;2.4929,3.6567,-.3709;-3.9822,-.7054,-.0179;-.1094,2.779,.0686;1.4642,4.5764,-.1999;.156,4.145,.0232;-5.314,-.6771,.3932;-3.3328,.4653,-.4113;-5.9976,.5348,.415;-4.03,1.6726,-.3808;-5.3602,1.7159,.0315;2.6893,-4.1565,.4564;4.0712,-3.2969,-.2649;2.6844,-3.7479,-1.2736;.6325,-2.7979,-1.9791;.5956,-1.4392,2.0958;4.1975,1.7224,-.2625;-1.8493,-2.7111,-2.0201;-1.8817,-1.3232,2.023;.6805,.7907,-.0694;3.5079,3.9999,-.543;-1.1178,2.4256,.2511;1.6891,5.6363,-.2357;-.6416,4.8646,.1637;-5.7904,-1.6038,.6889;-2.3032,.4326,-.7438;-7.0326,.5559,.737;-3.5269,2.5812,-.6925;-5.8957,2.6575,.052; 0.2486052 0.1365744 0.0986045 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 NBasis= 724 RedAO= T EigKep= 1.07D-06 NBF= 724 NBsUse= 720 1.00D-06 EigRej= 9.95D-07 NBFU= 720 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= 748 748 748 748 748 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1259.96096892515 -1259.96096893 1 1.254851015792e+03 -8.021248323820e+03 2.963607537919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414432450 LenY= 1413866194 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. 1 Singlet-A 4.2525 291.55 0.0051 0.000 98 99 0.69185 -1259.80469072 2 Singlet-A 4.5096 274.93 0.0559 0.000 97 99 0.68774 3 Singlet-A 4.6580 266.17 0.0180 0.000 93 99 0.10258 97 100 0.59015 98 100 -0.33592 4 Singlet-A 4.7312 262.06 0.0177 0.000 97 100 0.33363 98 100 0.60012 98 101 -0.12042 5 Singlet-A 4.9381 251.08 0.0230 0.000 95 104 0.23182 98 100 0.14253 98 101 0.56537 98 102 0.12895 98 103 0.25408 6 Singlet-A 4.9989 248.02 0.0302 0.000 92 99 -0.31084 92 103 0.10953 94 99 0.33102 96 99 0.39267 97 101 -0.14037 98 103 -0.18617 7 Singlet-A 5.1050 242.87 0.0218 0.000 93 99 0.20984 94 100 -0.14445 94 105 0.15225 96 100 -0.13503 96 105 -0.15775 97 101 -0.27514 97 102 0.47393 98 102 -0.11513 8 Singlet-A 5.1497 240.76 0.0025 0.000 94 99 0.11505 96 99 0.13073 97 101 -0.10419 98 101 -0.29565 98 103 0.56708 9 Singlet-A 5.1828 239.22 0.0003 0.000 93 99 -0.28614 94 100 0.25457 95 99 -0.21875 96 99 -0.24635 96 100 0.33596 97 100 0.12317 97 101 -0.21600 97 102 0.12928 10 Singlet-A 5.2545 235.96 0.0019 0.000 93 99 -0.10727 94 99 0.11944 95 99 0.65352 PT48601.600S 2024-10-10T23:19:54.000 -19.20058 -19.17456 -19.14041 -19.13795 -14.42297 -14.38848 -10.35691 -10.31709 -10.28797 -10.25428 -10.24965 -10.23303 -10.21353 -10.20160 -10.20104 -10.19719 -10.19698 -10.19614 -10.18854 -10.18763 -10.18689 -10.18604 -10.18590 -10.18567 -10.18417 -10.18325 -10.18069 -10.17843 -1.16299 -1.09532 -1.09253 -1.07155 -1.04112 -0.90374 -0.89175 -0.86816 -0.85456 -0.83051 -0.77950 -0.77447 -0.76320 -0.76182 -0.75577 -0.74338 -0.70129 -0.66933 -0.66133 -0.64451 -0.63855 -0.63184 -0.62480 -0.60643 -0.60023 -0.57252 -0.56469 -0.55958 -0.53776 -0.51402 -0.50943 -0.50136 -0.49649 -0.48858 -0.48770 -0.47443 -0.47070 -0.45976 -0.45681 -0.45551 -0.45441 -0.44983 -0.44257 -0.44111 -0.43728 -0.43298 -0.43114 -0.42057 -0.41184 -0.40739 -0.40107 -0.39619 -0.38083 -0.37883 -0.37699 -0.37463 -0.36099 -0.35526 -0.34369 -0.34149 -0.33856 -0.32916 -0.31466 -0.29782 -0.28344 -0.27030 -0.26790 -0.26686 -0.24103 -0.23596 -0.05389 -0.04329 -0.02848 -0.02261 -0.02239 -0.01514 -0.01355 -0.00740 0.00001 0.00298 0.01314 0.01592 0.01823 0.01984 0.02429 0.03243 0.03379 0.03633 0.03937 0.04284 0.04443 0.05117 0.05280 0.05553 0.05985 0.06266 0.06529 0.06846 0.07430 0.07630 0.08067 0.08832 0.09059 0.09338 0.09583 0.09750 0.09999 0.10346 0.10490 0.10921 0.11159 0.11547 0.11898 0.12112 0.12322 0.12491 0.12663 0.12872 0.13320 0.13516 0.13594 0.13845 0.14087 0.14293 0.14524 0.14723 0.14988 0.15569 0.15805 0.16012 0.16078 0.16824 0.16918 0.17211 0.17424 0.17898 0.17985 0.18283 0.18484 0.18856 0.18961 0.19170 0.19286 0.19492 0.19789 0.19845 0.20052 0.20484 0.20600 0.20972 0.21119 0.21350 0.21401 0.21733 0.21760 0.22214 0.22383 0.22499 0.22789 0.23009 0.23431 0.23773 0.23989 0.24151 0.24363 0.24469 0.24656 0.25340 0.25385 0.25568 0.25769 0.26044 0.26161 0.26529 0.26575 0.26969 0.27236 0.27632 0.27726 0.27822 0.28099 0.28563 0.28746 0.28882 0.29309 0.29566 0.29834 0.30176 0.30441 0.30846 0.31138 0.31640 0.31886 0.32099 0.32230 0.32579 0.32907 0.33109 0.33388 0.33642 0.33874 0.34119 0.34350 0.34963 0.35285 0.35526 0.35777 0.36327 0.36792 0.36963 0.37241 0.37887 0.38341 0.38465 0.39239 0.39612 0.39842 0.40380 0.40586 0.41205 0.41417 0.42068 0.43120 0.43644 0.44824 0.45722 0.46279 0.46493 0.47236 0.47949 0.48517 0.49277 0.49723 0.50425 0.51177 0.51852 0.52292 0.52383 0.52844 0.53389 0.53821 0.54045 0.54453 0.54704 0.55021 0.55365 0.56518 0.56614 0.56961 0.57203 0.58029 0.58195 0.58847 0.59957 0.60126 0.60518 0.61106 0.61427 0.61489 0.61958 0.62475 0.62841 0.63684 0.63971 0.64244 0.64461 0.64991 0.65664 0.66115 0.66725 0.67083 0.67981 0.68227 0.68704 0.69296 0.69533 0.69742 0.70279 0.70565 0.70687 0.71118 0.71580 0.71851 0.72226 0.72675 0.73087 0.73337 0.73503 0.74475 0.74594 0.74672 0.75435 0.76089 0.76757 0.77008 0.77377 0.78131 0.79493 0.80038 0.80285 0.81008 0.81375 0.81713 0.82250 0.82935 0.83517 0.83936 0.84126 0.84626 0.84921 0.85703 0.86352 0.86832 0.87295 0.87525 0.88436 0.88790 0.88975 0.90010 0.90413 0.91087 0.91248 0.92468 0.92925 0.93099 0.93366 0.94160 0.94779 0.96076 0.96593 0.97601 0.98812 0.99029 0.99540 1.00785 1.01259 1.01503 1.02702 1.03011 1.03834 1.04241 1.04981 1.05712 1.05901 1.06416 1.07104 1.07443 1.08695 1.09175 1.09702 1.09960 1.11274 1.11399 1.12292 1.12873 1.13699 1.14149 1.14824 1.15898 1.16106 1.17244 1.18621 1.19248 1.20266 1.21280 1.21736 1.22122 1.23960 1.25874 1.26310 1.27518 1.28323 1.29807 1.30805 1.31523 1.32540 1.33686 1.34961 1.35373 1.36136 1.38351 1.39119 1.40028 1.41212 1.42131 1.42460 1.45874 1.46311 1.46602 1.47767 1.49347 1.49757 1.50126 1.50922 1.51374 1.52130 1.52271 1.53141 1.53396 1.54536 1.54723 1.55274 1.56117 1.56363 1.56592 1.56899 1.56939 1.57698 1.57984 1.58335 1.59169 1.59658 1.60207 1.61130 1.62830 1.63769 1.64270 1.64773 1.65032 1.66016 1.66744 1.67467 1.68667 1.69222 1.69873 1.70736 1.71067 1.72804 1.73571 1.74168 1.74288 1.74538 1.75627 1.77023 1.77692 1.77959 1.78906 1.79486 1.79632 1.79955 1.81567 1.81933 1.83103 1.84043 1.84835 1.85482 1.87409 1.87893 1.88511 1.88870 1.90011 1.91112 1.91239 1.92061 1.92395 1.93133 1.93884 1.94563 1.94599 1.95598 1.95743 1.96376 1.97091 1.97559 1.98155 1.98360 1.98707 1.99327 1.99447 2.00473 2.00811 2.02410 2.03311 2.03936 2.05162 2.05758 2.06808 2.06894 2.07818 2.07979 2.08451 2.09438 2.10954 2.11698 2.12011 2.13669 2.14186 2.14872 2.18461 2.19116 2.23380 2.24439 2.26066 2.27226 2.28293 2.29545 2.31830 2.33116 2.33948 2.34197 2.35263 2.38530 2.39174 2.39726 2.40052 2.41496 2.42553 2.42744 2.43180 2.43641 2.47207 2.47743 2.48438 2.50087 2.50899 2.55019 2.55086 2.57073 2.59903 2.61720 2.62115 2.62533 2.63293 2.63612 2.64715 2.65745 2.66399 2.67284 2.68036 2.68466 2.69145 2.69388 2.70118 2.70397 2.71013 2.71966 2.72480 2.72845 2.73850 2.74948 2.75370 2.75881 2.76398 2.76571 2.77160 2.78329 2.78723 2.79114 2.79943 2.80899 2.81632 2.82170 2.82977 2.83718 2.83862 2.85440 2.86035 2.86375 2.87792 2.88087 2.88561 2.89181 2.89244 2.90223 2.90706 2.91138 2.92723 2.93183 2.93482 2.94433 2.94924 2.95667 2.97388 2.97744 2.99454 3.00679 3.02780 3.04383 3.06639 3.07666 3.08479 3.09450 3.10262 3.10736 3.12260 3.14620 3.15544 3.16899 3.19089 3.20519 3.21783 3.22120 3.23374 3.30893 3.31365 3.32977 3.34012 3.35707 3.36432 3.37549 3.38155 3.39244 3.42090 3.43287 3.44894 3.48100 3.49586 3.50820 3.51746 3.52201 3.53115 3.53745 3.55812 3.57751 3.59288 3.61997 3.63134 3.65009 3.67372 3.68790 3.77175 3.80470 3.81173 3.84333 3.85241 3.96063 3.97310 3.98784 3.99419 4.01321 4.02540 4.02867 4.04568 4.07849 4.11178 4.11694 4.14927 4.15376 4.16103 4.16719 4.18820 4.20034 4.22025 4.23814 4.32121 4.34303 4.82720 4.83714 4.84073 4.85038 4.88897 5.09242 5.12573 5.13914 5.15971 5.17431 5.21949 5.32014 5.44315 5.44805 5.72641 5.82233 5.87577 5.92624 23.60035 23.61215 23.62979 23.77410 23.87237 23.90474 23.93260 23.94934 23.95320 23.95826 23.96302 23.97167 23.97290 24.05269 24.06734 24.06936 24.09028 24.09518 24.09664 24.17594 24.18983 24.19425 35.49287 35.57105 49.92603 49.98335 50.00417 50.07365 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.022739 -0.220424 -0.260245 0.024469 -0.180667 0.094798 0.173402 0.388424 0.129807 -0.328848 0.201547 -0.221123 -0.225724 -0.245198 -0.077016 -0.466279 -0.208269 0.393422 -0.517986 -0.645655 -0.067545 -0.040220 -0.419883 -0.340948 0.842667 -0.188694 -0.180380 -0.174276 0.178628 0.165057 0.180845 0.147700 0.152054 0.246181 0.140196 0.140162 0.212464 0.107616 0.130349 0.128614 0.125002 0.128884 0.161296 0.131226 0.136049 0.125782 -0.00000 -0.4751 -0.1708 -0.3226 0.5992 -152.0533 -148.2761 -178.9748 -4.9911 -7.1779 0.1082 7.7148 11.4920 -19.2067 -4.9911 -7.1779 0.1082 19.7952 28.3928 5.1709 44.1782 23.1747 0.5478 -35.2458 -27.0216 -15.4836 -4.8095 -8220.3479 -4541.3850 -989.8629 -14.6870 -252.3829 -47.7632 25.8411 6.6649 9.0874 -2115.2147 -1884.0086 -1009.5934 -35.0719 -19.3679 16.0049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON05 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum famoxadone CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1259.9609689 RMSD=6.225e-09 PG=C01 [X(C22H18N2O4)] 0 2.3794581852 -2.330037501 1.0301663116 0 2.4006196709 -1.1280709831 -2.2790897057 0 3.4570758475 -0.6865359299 2.1600420788 0 -3.7220376005 -1.217041487 -0.3383049753 0 3.0271950153 -0.5279670298 -0.1178850222 0 3.4791588839 0.7574756009 -0.3356855866 0 1.8248078213 -2.4901626144 -0.3091892717 0 0.3186917553 -2.2402596447 -0.2762620916 0 2.4517828782 -1.3260734317 -1.0964522503 0 2.2321603606 -3.8546626056 -0.8416057208 0 2.993091839 -1.132007126 1.1544033796 0 -0.4081341981 -2.2785555613 -1.4709217522 0 -0.330218335 -1.8785039505 0.907793891 0 -1.757007926 -1.9388268672 -1.4879661796 0 -1.679011193 -1.536637306 0.8949174129 0 -2.3811778042 -1.552717013 -0.3063943525 0 2.6031290202 1.8118690139 0.0446747795 0 1.2288031948 1.6125360606 0.1948111658 0 3.1407506668 3.0915605557 0.2156015471 0 -4.0723100269 0.0991062262 -0.0942040094 0 0.4065383577 2.6879026188 0.5262395475 0 2.3090086874 4.1573751507 0.5403609775 0 0.9363395928 3.963676199 0.7002281493 0 -5.382406063 0.3244711461 0.3256281362 0 -3.195766547 1.1654782219 -0.2979571502 0 -5.8147468641 1.6284489689 0.5478776643 0 -3.6426361617 2.4662044599 -0.0678507631 0 -4.9482018667 2.7056656319 0.3555824258 0 1.7765017151 -4.6355196019 -0.2314930722 0 3.318063866 -3.962645433 -0.8143456174 0 1.8953494185 -3.9630905641 -1.8727346423 0 0.0886324063 -2.5252860434 -2.4007055817 0 0.2174554515 -1.8549025891 1.840342193 0 4.4285789052 0.8660148141 -0.0021446714 0 -2.3259299379 -1.9432558727 -2.4092938898 0 -2.1861040809 -1.2404506574 1.8050224049 0 0.7933225632 0.6306746809 0.0632504475 0 4.2073990493 3.2499581775 0.0939347428 0 -0.6559509299 2.5167379056 0.6564634504 0 2.7386283693 5.1436100147 0.6745529361 0 0.2924654663 4.7950676145 0.9608619513 0 -6.0389862488 -0.5245442556 0.4711610468 0 -2.184750207 0.9830785235 -0.6387405714 0 -6.8331346231 1.8023467857 0.8764624053 0 -2.9630581807 3.2951182583 -0.2322575663 0 -5.2884634082 3.7190683364 0.5317945416 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C22H18N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3795,-2.33,1.0302;2.4006,-1.1281,-2.2791;3.4571,-.6865,2.16;-3.722,-1.217,-.3383;3.0272,-.528,-.1179;3.4792,.7575,-.3357;1.8248,-2.4902,-.3092;.3187,-2.2403,-.2763;2.4518,-1.3261,-1.0965;2.2322,-3.8547,-.8416;2.9931,-1.132,1.1544;-.4081,-2.2786,-1.4709;-.3302,-1.8785,.9078;-1.757,-1.9388,-1.488;-1.679,-1.5366,.8949;-2.3812,-1.5527,-.3064;2.6031,1.8119,.0447;1.2288,1.6125,.1948;3.1408,3.0916,.2156;-4.0723,.0991,-.0942;.4065,2.6879,.5262;2.309,4.1574,.5404;.9363,3.9637,.7002;-5.3824,.3245,.3256;-3.1958,1.1655,-.298;-5.8147,1.6284,.5479;-3.6426,2.4662,-.0679;-4.9482,2.7057,.3556;1.7765,-4.6355,-.2315;3.3181,-3.9626,-.8143;1.8953,-3.9631,-1.8727;.0886,-2.5253,-2.4007;.2175,-1.8549,1.8403;4.4286,.866,-.0021;-2.3259,-1.9433,-2.4093;-2.1861,-1.2405,1.805;.7933,.6307,.0633;4.2074,3.25,.0939;-.656,2.5167,.6565;2.7386,5.1436,.6746;.2925,4.7951,.9609;-6.039,-.5245,.4712;-2.1848,.9831,-.6387;-6.8331,1.8023,.8765;-2.9631,3.2951,-.2323;-5.2885,3.7191,.5318; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point famoxadone CONF17 gas 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1422 A 1254 A 1254 1822 1422 98 98 2542.8818589674 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530577837 0.000000 3.520845 0.000000 2.266931 4.584424 0.000000 6.351356 6.423511 7.619898 0.000000 2.232721 2.328847 2.323552 6.787897 0.000000 3.550722 2.914679 2.883455 7.466991 1.379881 0.000000 1.458475 2.463201 3.466190 5.691149 2.309230 3.644823 0.000000 2.441633 3.095595 4.266039 4.168731 3.208274 4.356432 1.527063 0.000000 2.352803 1.200189 3.467618 6.221152 1.387684 2.444472 1.538826 2.461407 0.000000 2.418617 3.086914 4.532917 6.531679 3.496106 4.804454 1.520284 2.566568 2.550871 0.000000 1.351761 3.484238 1.193748 6.879562 1.408810 2.454948 2.313348 3.229155 2.323150 3.460624 0.000000 3.745499 3.140995 5.536991 3.659452 4.086166 5.061353 2.525951 1.398912 3.037528 3.138679 4.446936 0.000000 2.749764 4.263432 4.163233 3.673518 3.761408 4.796455 2.549375 1.397834 3.472998 3.678503 3.415035 2.413379 0.000000 4.858435 4.309184 6.485589 2.388313 5.172644 6.001270 3.810891 2.422317 4.271144 4.472323 5.495136 1.391103 2.789092 0.000000 4.137505 5.185040 5.357481 2.407683 4.918492 5.777894 3.825680 2.420240 4.590572 4.866828 4.696765 2.786174 1.391503 2.417845 0.000000 5.005425 5.190129 6.396779 1.382607 5.507826 6.299317 4.309191 2.786201 4.902353 5.183463 5.585132 2.403303 2.405582 1.390964 1.391563 0.000000 4.263404 3.752884 3.383198 7.023440 2.383504 1.422620 4.386169 4.662767 3.342418 5.747407 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4.954387 2.473160 4.293614 0.000000 9.779421 9.514086 9.926983 5.251280 9.359998 9.294878 9.479474 8.222331 9.381687 10.761385 9.617938 7.987489 7.487215 6.968672 6.386113 6.078371 8.133383 6.857536 8.458451 3.869758 5.787606 7.610110 6.231884 3.402149 3.404217 2.155904 2.153599 1.083427 10.967930 11.614350 10.789091 8.746695 7.943336 10.141298 7.034808 5.986867 6.837092 9.517520 4.787621 8.153766 5.699881 4.309897 4.299864 2.485684 2.484154 0.000000 C22H18N2O4 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 0 356.2463999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;5;6;1;2;3;4;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8146,-1.6045,1.3181;2.6211,-.9725,-2.1402;3.5373,.3792,2.1435;-3.3764,-1.9488,-.0574;3.1009,.0801,-.119;3.2908,1.3769,-.5506;2.3123,-2.0848,.0358;.7863,-2.1339,.0661;2.702,-.9629,-.9428;2.9856,-3.4103,-.2818;3.1779,-.3052,1.2339;.0901,-2.5068,-1.0885;.0702,-1.7203,1.193;-1.2992,-2.4462,-1.1258;-1.3195,-1.657,1.1595;-1.9959,-2.0046,-.0058;2.2206,2.2858,-.3217;.912,1.8471,-.1073;2.4929,3.6567,-.3709;-3.9822,-.7054,-.0179;-.1094,2.779,.0686;1.4642,4.5764,-.1999;.156,4.145,.0232;-5.314,-.6771,.3932;-3.3328,.4653,-.4113;-5.9976,.5348,.415;-4.03,1.6726,-.3808;-5.3602,1.7159,.0315;2.6893,-4.1565,.4564;4.0712,-3.2969,-.2649;2.6844,-3.7479,-1.2736;.6325,-2.7979,-1.9791;.5956,-1.4392,2.0958;4.1975,1.7224,-.2625;-1.8493,-2.7111,-2.0201;-1.8817,-1.3232,2.023;.6805,.7907,-.0694;3.5079,3.9999,-.543;-1.1178,2.4256,.2511;1.6891,5.6363,-.2357;-.6416,4.8646,.1637;-5.7904,-1.6038,.6889;-2.3032,.4326,-.7438;-7.0326,.5559,.737;-3.5269,2.5812,-.6925;-5.8957,2.6575,.052; 0.2486052 0.1365744 0.0986045 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 NBasis= 1254 RedAO= T EigKep= 1.08D-06 NBF= 1254 NBsUse= 1248 1.00D-06 EigRej= 9.34D-07 NBFU= 1248 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= 1397 1397 1397 1397 1397 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1259.96631689819 -1260.05143275120 -0.085115853009 -1260.05124949450 0.000183256700 -1260.05181805546 -0.000568560956 -1260.05188599431 -0.000067938855 -1260.05189390436 -0.000007910050 -1260.05189483368 -0.000000929323 -1260.05189491540 -0.000000081719 -1260.05189493234 -0.000000016941 -1260.05189493314 -0.000000000794 -1260.05189493306 0.000000000082 -1260.05189493358 -0.000000000519 -1260.05189493 12 1.254421619581e+03 -8.021356566466e+03 2.964054250767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411509278 LenY= 1409485772 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. 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24.35829 24.50461 24.95348 24.95757 24.95804 24.97355 24.98811 24.99239 25.16199 25.21217 25.36116 25.37663 25.37821 25.40349 25.41237 25.41644 25.79529 25.80225 25.80540 35.99523 36.14033 50.29637 50.30337 50.49493 50.54607 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.646897 -0.764196 -0.768392 -0.761935 -0.351861 -0.660546 0.201778 0.296375 1.126346 -0.377110 1.276180 -0.155156 -0.183140 -0.357761 -0.230178 0.241148 0.642946 -0.256461 -0.522147 0.450300 0.177548 -0.079821 -0.509980 -0.113984 -0.230061 -0.088157 0.025447 -0.448357 0.164396 0.163390 0.179102 0.155121 0.168285 0.228788 0.151164 0.152395 0.364144 0.123342 0.197933 0.132886 0.133523 0.139521 0.202193 0.132249 0.146912 0.132729 -0.00000 -0.4529 -0.3071 -0.3076 0.6277 -152.0655 -148.2166 -178.1993 -4.5914 -6.9030 -0.1383 7.4283 11.2772 -18.7055 -4.5914 -6.9030 -0.1383 22.9545 24.0501 5.2576 43.4258 20.2280 -0.1972 -34.0241 -26.3498 -14.5463 -5.3571 -8238.4000 -4552.1153 -986.3877 -8.1183 -242.9029 -44.0228 24.4524 7.2638 7.5768 -2116.2309 -1874.9166 -1006.3703 -35.6808 -17.3969 15.5903 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON05 APULGAR 2024-10-11T00:00:00.000 0 Single Point famoxadone CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1260.0518949 RMSD=4.276e-09 Dipole=-0.1953692,-0.0622048,-0.1376693 Quadrupole=4.55865,8.7179286,-13.2765786,-1.8527325,-4.9491777,4.5446049 PG=C01 [X(C22H18N2O4)] 0 2.3794581852 -2.330037501 1.0301663116 0 2.4006196709 -1.1280709831 -2.2790897057 0 3.4570758475 -0.6865359299 2.1600420788 0 -3.7220376005 -1.217041487 -0.3383049753 0 3.0271950153 -0.5279670298 -0.1178850222 0 3.4791588839 0.7574756009 -0.3356855866 0 1.8248078213 -2.4901626144 -0.3091892717 0 0.3186917553 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