Gaussian 16 GINC-FUENLABRADA PAULAPLA Optimization pefurazoate CONF151 gas EM64L-G16RevC.01 10-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1832,-2.2967,-.684;-2.3208,2.2549,1.2809;-.9762,-2.2422,-2.7844;1.1479,.142,-1.7309;-.6165,.3067,-.3245;1.4335,1.372,.1518;2.0844,3.0665,1.4066;-1.4351,-.3966,-1.3058;-1.8117,.452,-2.5185;-1.0451,.1926,1.0676;-.823,-1.7366,-1.7114;.6633,.5584,-.7073;-2.5046,1.7502,-2.1346;-2.3163,.9077,1.3427;.5861,-3.4827,-.8994;2.0422,-3.2178,-.5733;-3.5594,.4601,1.6441;2.293,-2.8418,.887;2.803,1.2727,.2662;1.0654,2.4929,.8531;-4.3838,1.617,1.7745;-3.5741,2.6733,1.5399;3.1727,2.3108,1.0584;3.7509,-2.7527,1.2093;4.3499,-1.7134,1.7752;-2.3724,-.636,-.7893;-.9313,.6522,-3.1285;-2.4774,-.1486,-3.1393;-.2512,.5401,1.7274;-1.1961,-.8632,1.3086;-2.8339,2.279,-3.0286;-3.3865,1.5722,-1.5155;-1.8452,2.4214,-1.5857;.4739,-3.8248,-1.928;.1756,-4.2525,-.2407;2.4301,-2.4415,-1.2368;2.5954,-4.132,-.8111;-3.854,-.5701,1.7622;1.8341,-3.6028,1.5295;1.8035,-1.8958,1.1307;3.3612,.4851,-.2091;.0468,2.8442,.8909;-5.4338,1.6532,2.0106;-3.7398,3.7376,1.5262;4.1651,2.5621,1.396;4.3469,-3.6261,.956;5.4105,-1.7187,1.9872;3.8049,-.8186,2.0513; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045694/Gau-5635.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045694/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF151/opt-b3ly #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 pefurazoate CONF151 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 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 -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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3336 1.4299 1.3486 1.3464 1.196 1.2067 1.4587 1.461 1.3594 1.4118 1.3778 1.3726 1.2937 1.37 1.5273 1.528 1.0966 1.5209 1.0896 1.0905 1.4843 1.0891 1.0934 1.0896 1.0921 1.0893 1.3552 1.5155 1.0898 1.0932 1.5286 1.0924 1.0947 1.4266 1.078 1.4957 1.0967 1.0926 1.3572 1.076 1.0781 1.3514 1.0768 1.0771 1.078 1.3264 1.0872 1.0816 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 119.3656 107.7458 116.0221 115.3544 123.983 123.4502 129.4396 106.4399 105.8082 113.8695 112.1241 105.5503 112.0367 106.5304 106.0217 112.7169 110.3287 107.2513 110.6441 109.6103 106.011 112.966 109.7839 109.0191 110.9953 107.8222 105.9766 125.0994 110.8523 123.893 123.5762 119.7377 116.6782 110.1758 111.8314 112.1695 107.4709 107.296 107.6712 118.4044 109.6951 131.8924 109.8472 110.3171 106.9383 110.9071 110.7413 107.998 113.9679 109.5517 107.0306 110.3132 109.273 106.3788 106.4164 126.208 127.3754 112.3584 108.6826 110.6457 108.8411 109.6967 106.418 105.3142 122.1242 132.5578 111.6813 122.506 125.7829 105.7663 127.6449 126.5888 110.376 116.6001 133.0236 110.7246 121.5441 127.7305 125.3649 115.8706 118.7631 121.5144 121.9169 116.5685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 11.4351 -172.9593 118.1607 -4.4007 -121.6063 178.8873 -0.196 0.2457 -179.9473 132.0233 -99.4556 15.53 -71.1024 57.4188 172.4043 -69.1229 166.4068 50.7238 136.2192 11.7489 -103.934 -6.1559 172.8121 148.6535 -32.3784 -30.0662 150.924 139.2354 -39.7744 173.1747 -7.4527 1.7715 -178.8559 -172.0954 6.0234 -1.389 176.7298 0.3864 -177.658 0.7987 -179.5171 -55.1529 69.0902 -175.8828 176.2815 -59.4755 55.5515 60.7679 -174.989 -59.9621 33.837 -150.4942 163.3167 -21.0145 -80.8607 94.8081 -174.9368 -55.4803 65.6072 60.9939 -179.5497 -58.4621 -55.5658 63.8907 -175.0218 -67.7821 111.0585 56.0242 -125.1352 171.6859 -9.4735 0.0757 -179.7718 -178.8411 1.3114 62.4472 -61.68 -176.625 -175.3413 60.5315 -54.4135 -55.4506 -179.5779 65.4771 172.9767 52.4656 -64.0376 -63.3067 176.1823 59.679 53.3072 -67.2039 176.2929 0.0717 -179.9138 179.9169 -0.0687 127.0416 -53.4024 -112.5389 67.0172 3.5242 -176.9198 -1.6213 178.719 179.1 -0.5597 -0.1952 -179.9591 179.7906 0.0267 179.5596 -0.2634 0.0153 -179.8077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2357.7371171784 48 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= 688 RedAO= T EigKep= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.35D-07 NBFU= 687 Berny optimization. local minimum Step number 20 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00259 0.00319 0.00391 0.00460 0.00542 0.00782 0.00992 0.01310 0.01385 0.01712 0.01749 0.01776 0.01811 0.02096 0.02157 0.02281 0.02306 0.02368 0.02413 0.02494 0.02501 0.02608 0.02655 0.02674 0.03064 0.03150 0.03274 0.03618 0.03829 0.04113 0.04232 0.04851 0.04894 0.04945 0.05094 0.05288 0.05485 0.05488 0.05551 0.05625 0.05750 0.06073 0.06680 0.07037 0.08373 0.08441 0.09294 0.09441 0.09975 0.11463 0.12245 0.12331 0.12904 0.13834 0.14453 0.15206 0.15956 0.15994 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16014 0.16077 0.16109 0.19440 0.20959 0.21847 0.21973 0.21995 0.22131 0.22191 0.22812 0.23181 0.23340 0.23647 0.23951 0.24182 0.24739 0.24949 0.25689 0.25867 0.26819 0.28384 0.29646 0.30173 0.30450 0.31048 0.32115 0.32835 0.33691 0.34052 0.34089 0.34284 0.34470 0.34491 0.34544 0.34550 0.34603 0.34756 0.34818 0.34863 0.34916 0.35087 0.35109 0.35142 0.35568 0.35779 0.35829 0.36224 0.36240 0.36321 0.36380 0.36386 0.36527 0.37180 0.39464 0.40566 0.43048 0.44066 0.47101 0.47196 0.48009 0.50144 0.50865 0.52094 0.54345 0.55218 0.57388 0.60524 0.65298 0.66214 0.96341 1.02144 1.06895 -3.17116444e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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2.46532 2.61898 2.89666 2.89981 2.06917 2.89161 2.06253 2.06376 2.81154 2.05711 2.06704 2.06446 2.06912 2.06372 2.57146 2.87466 2.05913 2.06527 2.90592 2.06750 2.07237 2.71218 2.03860 2.83896 2.07762 2.06753 2.57565 2.03235 2.03665 2.56540 2.03735 2.03488 2.03812 2.51538 2.05936 2.04940 2.05121 2.06610 1.87282 2.02433 2.02545 2.15454 2.15140 2.26136 1.85624 1.84731 1.97231 1.95723 1.83840 1.96117 1.87887 1.84490 1.96114 1.90194 1.87052 1.93753 1.93193 1.85660 1.96567 1.90266 1.88998 1.93538 1.89632 1.87090 2.18507 1.92231 2.17387 2.16118 2.09204 2.02950 1.92810 1.94478 1.94611 1.88295 1.88393 1.87533 2.04847 1.91403 2.32032 1.90010 1.90236 1.84734 1.95460 1.94867 1.90719 1.97308 1.89780 1.88218 1.92079 1.91525 1.87162 1.86123 2.19767 2.22428 1.97114 1.89136 1.91548 1.90019 1.92126 1.86082 1.84214 2.11143 2.32960 1.94623 2.13023 2.20643 1.85191 2.22512 2.20615 1.92478 2.02393 2.33447 1.93233 2.11726 2.23359 2.18841 2.01765 2.07712 2.12181 2.12411 2.03727 0.22228 -2.98355 1.93943 -0.19725 -2.24672 3.11563 -0.00031 0.00295 -3.14039 2.34118 -1.70363 0.29465 -1.20127 1.03710 3.03538 -1.19828 2.92911 0.89915 2.37692 0.22112 -1.80884 -0.16423 2.94441 2.54351 -0.63104 -0.44818 2.72498 2.48778 -0.62225 3.00687 -0.13791 0.03007 -3.11472 -2.98748 0.12992 -0.02476 3.09263 0.00856 -3.10755 0.01152 -3.13296 -1.04416 1.11076 3.11310 3.00271 -1.12556 0.87679 0.97842 3.13333 -1.14751 0.63545 -2.56989 2.87969 -0.32565 -1.35885 1.71900 -3.11476 -1.02190 1.07346 1.03353 3.12639 -1.06144 -1.02419 1.06867 -3.11916 -1.14574 1.96285 0.99176 -2.18284 3.04367 -0.13093 -0.00225 3.14042 -3.11272 0.02995 1.09879 -1.03984 -3.06386 -3.07957 1.06499 -0.95903 -0.93440 -3.07302 1.18614 3.06711 0.96043 -1.06525 -1.09032 3.08618 1.06051 0.96533 -1.14136 3.11615 0.00396 -3.13973 -3.13874 0.00076 2.22055 -0.92556 -1.96099 1.17608 0.07294 -3.07317 -0.02629 3.11843 3.11907 -0.01939 -0.00426 3.13951 3.13939 -0.00002 3.13241 -0.00886 -0.00452 3.13739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001057 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.531624e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3502 1.4524 1.3684 1.3649 1.2021 1.2154 1.4741 1.4772 1.3694 1.4254 1.3904 1.3883 1.3046 1.3859 1.5329 1.5345 1.095 1.5302 1.0914 1.0921 1.4878 1.0886 1.0938 1.0925 1.0949 1.0921 1.3608 1.5212 1.0896 1.0929 1.5378 1.0941 1.0967 1.4352 1.0788 1.5023 1.0994 1.0941 1.363 1.0755 1.0778 1.3575 1.0781 1.0768 1.0785 1.3311 1.0898 1.0845 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.3745 107.3045 115.9843 116.0502 123.4453 123.2647 129.5708 106.3545 105.843 113.0042 112.1438 105.3337 112.3659 107.6492 105.7051 112.3656 108.974 107.1731 111.0104 110.6915 106.3747 112.6249 109.0153 108.2865 110.8891 108.6519 107.1936 125.1927 110.1418 124.556 123.8258 119.8634 116.2842 110.4726 111.4287 111.504 107.8844 107.9414 107.4474 117.3678 109.6654 132.9452 108.869 108.9972 105.8435 111.989 111.6518 109.2743 113.0514 108.7355 107.8408 110.0521 109.7355 107.2358 106.6408 125.9173 127.4419 112.9362 108.3672 109.7489 108.8732 110.0807 106.618 105.5466 120.975 133.478 111.5115 122.0533 126.4187 106.1069 127.4894 126.4035 110.2817 115.9611 133.7571 110.7147 121.3088 127.9763 125.3866 115.6032 119.0097 121.5711 121.7025 116.7264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 12.7287 -170.9422 111.1221 -11.2998 -128.7251 178.5172 -0.0098 0.1641 -179.9341 134.1448 -97.6055 16.8895 -68.8271 59.4225 173.9176 -68.6641 167.8169 51.5103 136.184 12.6651 -103.6416 -9.4193 168.6974 145.7177 -36.1656 -25.6742 156.1299 142.5624 -35.6336 172.2958 -7.8858 1.7221 -178.4595 -171.1862 7.4234 -1.4194 177.1903 0.4914 -178.0442 0.6584 -179.5073 -59.8256 63.6409 178.367 172.0403 -64.4932 50.2329 56.0589 179.5254 -65.7486 36.4108 -147.2317 164.9969 -18.6456 -77.8567 98.5008 -178.4399 -58.5278 61.5267 59.2392 179.1513 -60.7942 -58.6578 61.2543 -178.6912 -65.6388 112.4661 56.8324 -125.0626 174.3976 -7.4975 -0.1368 179.9307 -178.3496 1.7179 62.9557 -59.5787 -175.5457 -176.4467 61.0189 -54.9481 -53.5375 -176.0719 67.9611 175.7264 55.0228 -61.041 -62.4761 176.8203 60.7564 55.3023 -65.4013 178.5348 0.231 -179.8897 -179.8378 0.0414 127.2153 -53.041 -112.3698 67.3738 4.1669 -176.0895 -1.5049 178.6747 178.7098 -1.1106 -0.2438 179.8785 179.8752 -0.0025 179.4775 -0.5058 -0.2582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0589019078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1832,-2.2967,-.684;-2.3208,2.2549,1.2809;-.9762,-2.2422,-2.7844;1.1479,.142,-1.7309;-.6165,.3067,-.3245;1.4335,1.372,.1518;2.0844,3.0665,1.4066;-1.4351,-.3966,-1.3058;-1.8117,.4519,-2.5185;-1.0451,.1926,1.0676;-.823,-1.7366,-1.7114;.6633,.5584,-.7073;-2.5046,1.7502,-2.1346;-2.3163,.9077,1.3427;.5861,-3.4827,-.8994;2.0422,-3.2178,-.5733;-3.5594,.4601,1.6441;2.293,-2.8418,.887;2.803,1.2727,.2662;1.0654,2.4929,.8531;-4.3838,1.617,1.7745;-3.5741,2.6733,1.5399;3.1727,2.3108,1.0584;3.7509,-2.7527,1.2093;4.3499,-1.7134,1.7752;-2.3724,-.636,-.7893;-.9313,.6522,-3.1285;-2.4774,-.1486,-3.1393;-.2512,.5401,1.7274;-1.1961,-.8632,1.3086;-2.8339,2.2791,-3.0286;-3.3865,1.5722,-1.5155;-1.8452,2.4214,-1.5857;.4739,-3.8248,-1.928;.1756,-4.2525,-.2407;2.4301,-2.4415,-1.2368;2.5954,-4.132,-.8111;-3.854,-.5701,1.7622;1.8341,-3.6028,1.5295;1.8036,-1.8958,1.1307;3.3612,.4851,-.2091;.0468,2.8442,.8909;-5.4338,1.6532,2.0106;-3.7398,3.7376,1.5262;4.1651,2.5621,1.396;4.3469,-3.6261,.956;5.4105,-1.7187,1.9872;3.8049,-.8186,2.0514; 0.000000 5.398806 0.000000 2.245704 6.209569 0.000000 2.968959 5.056444 3.362415 0.000000 2.663551 3.045892 3.560538 2.262374 0.000000 4.095273 4.018639 5.243111 2.266975 2.358868 0.000000 6.186758 4.481115 7.423875 4.390221 4.231784 2.206706 0.000000 2.358823 3.808675 2.408968 2.672604 1.458677 3.671727 5.633581 0.000000 3.684062 4.236240 2.833266 3.078226 2.502688 4.302145 6.117363 1.527312 0.000000 3.163478 2.434334 4.557515 3.555772 1.461028 2.893619 4.262345 2.476349 3.676332 0.000000 1.333646 5.208587 1.195967 2.722848 2.478156 4.269282 6.422207 1.527974 2.533494 3.390301 0.000000 2.978025 3.966881 3.853043 1.206681 1.359375 1.411762 3.574684 2.381984 3.068828 2.490530 2.912840 0.000000 4.885744 3.457537 4.324111 4.011252 2.987535 4.569425 5.944080 2.537666 1.520860 3.848475 3.894179 3.673362 0.000000 4.350372 1.348576 5.361957 4.694028 2.455579 3.961648 4.902061 3.080918 3.920626 1.484253 4.306936 3.633517 3.582868 0.000000 1.429923 6.791395 2.744494 3.761000 4.016945 5.038926 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4.339395 2.228099 7.606358 8.377440 1.426606 8.077671 7.351445 5.595554 0.000000 6.414440 1.346445 7.043507 6.277194 4.221874 5.356922 5.673721 4.700805 4.950878 3.573950 6.130802 5.241995 3.936723 2.176799 7.820054 8.409139 2.215688 8.078707 6.652173 4.693546 1.351431 0.000000 5.960401 5.498320 7.260161 4.072346 4.504090 2.174412 1.369966 5.843927 6.410460 4.719778 6.326048 3.533460 6.537724 5.672591 6.639840 5.874156 7.006330 5.229883 1.357192 2.125103 7.622025 6.773701 0.000000 4.389666 7.870613 6.209222 4.878487 5.548540 4.847853 6.056343 6.226638 7.423502 5.629923 5.521170 4.916272 8.401731 7.087088 3.872369 2.512643 7.996943 1.495708 4.241701 5.903861 9.251370 9.121779 5.098621 0.000000 5.190079 7.777558 7.031113 5.097910 5.758030 4.545408 5.302452 6.685289 7.816042 5.765371 6.238303 4.991494 8.617906 7.176040 4.944731 3.619985 8.203552 2.508574 3.686094 5.415883 9.347218 9.060322 4.253670 1.326392 0.000000 2.749854 3.556082 2.917164 3.726215 2.046471 4.404878 6.196275 1.096642 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0.2702202 0.1860099 0.1433551 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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 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= 688 RedAO= T EigKep= 3.08D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.63D-07 NBFU= 687 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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 -5.73422501e-01 -6.84017154e-01 1.51120281e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 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 1 1 1 1 1 0.001331988 0.003174982 0.012340318 0.014785568 0.010613167 -0.004264676 -0.001448621 -0.005327448 -0.012368097 0.006643841 -0.005238559 -0.013958233 -0.000080564 0.002226991 0.000107139 -0.001683078 -0.002913148 -0.000631268 0.002910337 0.012435535 0.008769828 -0.006995933 -0.002076661 -0.001948804 -0.000768043 0.000382125 -0.004210453 0.000161777 -0.001316019 0.008894622 -0.005287515 0.004870339 -0.000269439 -0.002169262 0.001337489 0.003784987 -0.001838091 0.003763930 0.000169946 0.004436534 -0.011879596 0.000894853 0.004178205 -0.010966036 -0.002452549 0.001782115 -0.000795802 -0.002216176 -0.004633535 -0.007110569 0.001327598 -0.000983574 0.001206477 0.002173787 0.009494699 -0.006486007 -0.002592116 -0.016335468 0.005045519 0.000743475 -0.007560682 -0.001923490 0.001882450 -0.009527141 0.012045032 0.001464979 0.012797760 0.000340863 0.002157625 0.000653685 -0.002055594 0.000269950 0.002196023 0.003573360 0.001827715 0.001272883 -0.000754850 -0.000047645 0.002186965 -0.000604575 0.000819059 0.000039163 -0.002016580 -0.000453062 -0.000054144 0.001240007 -0.000935173 0.000075934 -0.001415712 -0.001284372 -0.000636488 0.001047817 -0.001902170 -0.001217483 -0.000480486 0.001516069 0.001340296 0.000441593 0.001841081 -0.001627834 0.001903955 -0.000919553 -0.001073809 0.000334539 0.001102176 -0.000731237 0.001680137 -0.000558750 0.000816403 -0.001495692 -0.000212832 0.000155481 -0.000631709 -0.000097602 -0.000930207 -0.001511654 0.000730047 -0.001280173 0.000891873 -0.000612459 -0.001435192 -0.000161447 -0.000546859 -0.001078797 -0.001299371 -0.000248777 -0.000850070 0.000130200 0.000164332 0.000762390 0.000054023 -0.000220176 0.000630379 0.000083680 0.000290463 0.000630584 -0.001559626 -0.000804363 0.002019454 -0.000055774 0.000456400 -0.001075524 0.001252772 0.000026706 0.016335468 0.004459540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26301712444 -1165.26301829633 -0.000001171888 -1165.26301830675 -0.000000010424 -1165.26301831059 -0.000000003838 -1165.26301831173 -0.000000001147 -1165.26301831196 -0.000000000227 -1165.26301831203 -0.000000000069 -1165.26301831192 0.000000000111 -1165.26301831 8 1.160508751962e+03 -7.418125657015e+03 2.741581211814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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) PT78230.900S 2022-01-10T14:58:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N 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 H H H H H -0.006596 0.000487 -0.223899 -0.180033 0.499568 0.160895 -0.105549 0.044603 -0.302040 -0.085923 -0.279161 -0.552062 -0.473768 0.230260 -0.462450 -0.237075 -0.579764 -0.039603 0.052573 -0.082057 -0.198277 -0.052015 -0.272095 -0.035493 -0.424051 0.174916 0.200103 0.164908 0.192061 0.188138 0.148408 0.139727 0.141791 0.193731 0.165664 0.187103 0.148957 0.124052 0.154842 0.124884 0.171559 0.179387 0.134673 0.140062 0.130010 0.121037 0.131865 0.145647 -0.00000 -19.21305 -19.17555 -19.12147 -19.12016 -14.39011 -14.37270 -14.30783 -10.33195 -10.31289 -10.25093 -10.24675 -10.24468 -10.24006 -10.23673 -10.23597 -10.20871 -10.19730 -10.19463 -10.19460 -10.18215 -10.18176 -10.18158 -10.17623 -10.16755 -10.16448 -1.13813 -1.11804 -1.09162 -1.03499 -1.02456 -0.97243 -0.89552 -0.82970 -0.82474 -0.81556 -0.79646 -0.77586 -0.76089 -0.73137 -0.72152 -0.69881 -0.66152 -0.63812 -0.63105 -0.62216 -0.60414 -0.58629 -0.58298 -0.57536 -0.56829 -0.56246 -0.55072 -0.52059 -0.50777 -0.50711 -0.49182 -0.48817 -0.47510 -0.47352 -0.46936 -0.46553 -0.45551 -0.45269 -0.44925 -0.44260 -0.44084 -0.43493 -0.42751 -0.42426 -0.42327 -0.41724 -0.40908 -0.40448 -0.39836 -0.39518 -0.38720 -0.36823 -0.36224 -0.35820 -0.35500 -0.34952 -0.34592 -0.31750 -0.31405 -0.30845 -0.30636 -0.29377 -0.27978 -0.27271 -0.26935 -0.25617 -0.24644 -0.03916 -0.02902 -0.01240 -0.00931 -0.00396 0.00234 0.00442 0.00830 0.01417 0.01818 0.02292 0.02556 0.02651 0.03016 0.03274 0.03778 0.03854 0.04229 0.04606 0.04837 0.04897 0.05377 0.05640 0.06121 0.06703 0.06833 0.07552 0.07633 0.07888 0.08168 0.08450 0.08635 0.08879 0.09134 0.09532 0.10060 0.10205 0.10672 0.10954 0.11503 0.11746 0.12184 0.12340 0.12691 0.13242 0.13493 0.13718 0.14048 0.14210 0.14522 0.14639 0.15041 0.15172 0.15464 0.15665 0.15988 0.16237 0.16632 0.16792 0.16938 0.17185 0.17255 0.17572 0.17703 0.17980 0.18231 0.18459 0.18620 0.18833 0.18970 0.19225 0.19663 0.19745 0.20009 0.20214 0.20516 0.20599 0.20810 0.21173 0.21357 0.21662 0.21702 0.21952 0.22105 0.22269 0.22640 0.23032 0.23044 0.23235 0.23619 0.24152 0.24208 0.24418 0.25011 0.25209 0.25428 0.25819 0.25909 0.26037 0.26696 0.26839 0.26961 0.27477 0.27908 0.28253 0.28353 0.28815 0.29068 0.29263 0.29813 0.30130 0.30344 0.30884 0.31092 0.31156 0.31893 0.32077 0.33005 0.33268 0.33540 0.33754 0.34133 0.34546 0.34874 0.35765 0.35797 0.36127 0.36758 0.37086 0.37622 0.38081 0.38243 0.38896 0.39245 0.39882 0.40093 0.40381 0.40724 0.41270 0.41422 0.41680 0.42290 0.42643 0.43011 0.43730 0.44315 0.44786 0.45066 0.46154 0.46332 0.46573 0.47291 0.47938 0.48394 0.49110 0.49600 0.50217 0.50824 0.51959 0.52871 0.53283 0.53895 0.54306 0.55241 0.55726 0.55874 0.56159 0.57295 0.57919 0.58268 0.59056 0.59747 0.60165 0.60625 0.60843 0.61222 0.61460 0.62695 0.63036 0.63157 0.63880 0.64182 0.64922 0.65029 0.65561 0.66279 0.66904 0.67329 0.67601 0.67842 0.68587 0.68953 0.69341 0.69766 0.69822 0.70159 0.70703 0.71031 0.71422 0.71673 0.72321 0.72467 0.73043 0.73307 0.73408 0.73996 0.74171 0.74723 0.75745 0.75912 0.76555 0.76886 0.77320 0.77735 0.78599 0.79163 0.80078 0.80298 0.80987 0.81469 0.81795 0.81942 0.82506 0.82899 0.84231 0.84839 0.85645 0.85916 0.86518 0.87915 0.89289 0.90429 0.90930 0.91137 0.91722 0.93072 0.94056 0.95014 0.95168 0.96131 0.96673 0.98170 0.99492 1.00168 1.00982 1.01398 1.02955 1.03445 1.04685 1.05015 1.05542 1.05996 1.06710 1.08066 1.08438 1.09123 1.10371 1.10736 1.11635 1.12898 1.13315 1.14059 1.15284 1.15911 1.17025 1.17753 1.18860 1.19075 1.20245 1.21335 1.21449 1.21748 1.22251 1.22797 1.23129 1.24625 1.25529 1.26099 1.26678 1.27747 1.28411 1.29217 1.29918 1.31874 1.34369 1.35169 1.35856 1.36699 1.37224 1.38249 1.39692 1.40450 1.41305 1.41445 1.42365 1.43478 1.44582 1.45754 1.46991 1.47763 1.48314 1.49006 1.50005 1.50997 1.52156 1.52710 1.52960 1.53750 1.54794 1.55252 1.56172 1.56330 1.57383 1.57614 1.58434 1.59086 1.59907 1.60437 1.61162 1.61712 1.62491 1.63498 1.64064 1.64439 1.64812 1.65540 1.66007 1.66059 1.67168 1.67484 1.67620 1.68063 1.68951 1.69990 1.70853 1.71345 1.71792 1.72615 1.72959 1.73916 1.74309 1.74564 1.74982 1.75906 1.76434 1.76759 1.77086 1.78606 1.78782 1.79798 1.80172 1.81353 1.81530 1.82868 1.83252 1.83825 1.84700 1.85711 1.86629 1.87340 1.88328 1.90434 1.90721 1.90921 1.91424 1.92220 1.92391 1.93108 1.94322 1.95494 1.97455 1.97912 1.98291 1.99770 1.99898 2.00515 2.01552 2.03557 2.04171 2.05192 2.05309 2.06318 2.08656 2.09247 2.10782 2.11057 2.12017 2.13768 2.15035 2.15862 2.17405 2.18198 2.19097 2.20224 2.21069 2.22153 2.23151 2.23593 2.24753 2.25240 2.26915 2.27267 2.27525 2.29971 2.30779 2.32366 2.34301 2.35500 2.36550 2.37530 2.38487 2.38951 2.39497 2.40552 2.42836 2.45225 2.46030 2.46704 2.47020 2.48453 2.49325 2.50035 2.51734 2.52526 2.54779 2.55267 2.55995 2.56617 2.57209 2.58603 2.59223 2.59881 2.60587 2.61161 2.61615 2.62766 2.63695 2.64013 2.65082 2.66117 2.67000 2.67750 2.68247 2.68791 2.69692 2.70643 2.71420 2.72181 2.72613 2.73829 2.74868 2.75200 2.75914 2.76210 2.76611 2.77099 2.79212 2.79604 2.80102 2.80692 2.81104 2.82392 2.83059 2.83415 2.85020 2.85572 2.86241 2.87519 2.88591 2.89387 2.89946 2.90750 2.91687 2.92861 2.93841 2.94563 2.95134 2.96611 2.98231 2.98398 2.99113 3.00191 3.01140 3.01861 3.02028 3.04257 3.04607 3.07032 3.07935 3.09009 3.09761 3.11177 3.13301 3.14277 3.16108 3.17559 3.19448 3.21155 3.21774 3.22862 3.23893 3.24933 3.28498 3.30966 3.35949 3.37213 3.38747 3.41881 3.43299 3.44586 3.46126 3.51120 3.53166 3.55505 3.55980 3.58205 3.58794 3.62174 3.64154 3.65228 3.67612 3.71327 3.73647 3.75444 3.77840 3.81271 3.81786 3.82833 3.83648 3.84240 3.84885 3.85267 3.86435 3.95070 3.97324 3.98245 4.01268 4.02776 4.02952 4.04551 4.07073 4.07783 4.11507 4.13241 4.14632 4.15981 4.21917 4.26346 4.26940 4.34252 4.37721 4.42975 4.50736 4.75537 4.80805 4.85576 5.02099 5.09710 5.11024 5.16748 5.17543 5.25856 5.26866 5.32487 5.41344 5.49107 5.65559 5.80790 5.84556 5.90124 23.70476 23.75501 23.80184 23.82170 23.83456 23.84384 23.88212 23.89739 23.91152 23.91895 23.94112 23.95402 23.95953 24.03304 24.14787 24.18480 24.20433 24.27212 35.50986 35.57051 35.68227 49.91242 49.92211 50.04511 50.04831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N 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 H H H H H -0.019717 -0.006739 -0.218239 -0.180994 0.533153 0.138699 -0.113912 0.031691 -0.271745 -0.118146 -0.282279 -0.584080 -0.475163 0.220976 -0.457946 -0.225425 -0.558692 -0.028563 0.052987 -0.082109 -0.197869 -0.043607 -0.261107 -0.045818 -0.433212 0.173343 0.198768 0.164518 0.190740 0.191786 0.149094 0.139941 0.141948 0.195210 0.164362 0.191060 0.148780 0.126022 0.153193 0.124515 0.171574 0.188906 0.137136 0.143605 0.132307 0.121456 0.132658 0.146931 -0.00000 -5.81321165e-01 -7.92155030e-01 1.49397328e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4776 -2.0135 3.7973 4.5450 -128.1463 -168.2239 -154.2657 3.3174 0.6571 -9.0318 22.0657 -18.0119 -4.0538 3.3174 0.6571 -9.0318 -38.8288 -54.6620 -1.2048 26.9209 -10.0838 14.1787 -21.9216 -17.0343 26.5754 -11.2560 -5552.1902 -4091.2485 -1648.8216 -147.0535 -118.6834 105.4750 -73.5061 -6.5093 -26.3765 -1498.1926 -1307.1608 -912.9778 -72.3934 -5.6370 13.5493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1165.2630183 3.573E-9 7.088E-6 11.3198018,0.019779,-11.3395808,-9.3654668,-4.0557032,-6.9038613 C01 [X(C18H23N3O4)] -1.2379133 -0.8864229 0.9376701 -0.000002105 -0.000003448 -0.000011501 -0.000001611 -0.000002279 0.000008645 -0.000012401 -0.000005590 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2819,-2.3794,-.638;-2.2512,2.2296,1.2737;-.9403,-2.2684,-2.8043;1.242,.0735,-1.6854;-.5687,.2711,-.3114;1.4685,1.3898,.1721;2.0521,3.1505,1.4038;-1.4073,-.4096,-1.3147;-1.7163,.4687,-2.5324;-1.0048,.1386,1.0937;-.8384,-1.7785,-1.7114;.7266,.5203,-.6794;-2.4608,1.7503,-2.152;-2.2736,.8647,1.3701;.4867,-3.5937,-.8481;1.9544,-3.3001,-.5765;-3.5302,.4485,1.6853;2.226,-2.8848,.879;2.8568,1.3806,.2485;1.0454,2.505,.8824;-4.339,1.6292,1.7945;-3.5149,2.6757,1.5325;3.1872,2.4528,1.0224;3.6875,-2.6946,1.1705;4.2298,-1.6079,1.7152;-2.3546,-.6182,-.8068;-.7835,.6972,-3.051;-2.3121,-.1336,-3.2215;-.2073,.4882,1.747;-1.1558,-.9234,1.3076;-2.6892,2.3385,-3.0438;-3.4052,1.5287,-1.6444;-1.8667,2.3741,-1.4807;.3226,-3.9456,-1.8662;.0851,-4.3266,-.1439;2.2876,-2.5131,-1.2596;2.5278,-4.2034,-.817;-3.8417,-.575,1.8239;1.8299,-3.6671,1.5422;1.6744,-1.9689,1.1112;3.4334,.6207,-.2481;.0055,2.7804,.9485;-5.3888,1.6856,2.0334;-3.6557,3.7425,1.4922;4.1707,2.7717,1.3295;4.3329,-3.5325,.9082;5.2951,-1.54,1.9066;3.6286,-.7468,1.9898; Gaussian 16 GINC-FUENLABRADA PAULAPLA Optimization pefurazoate CONF151 gas EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 322.2102999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2819,-2.3794,-.638;-2.2512,2.2296,1.2737;-.9403,-2.2684,-2.8043;1.242,.0735,-1.6854;-.5687,.2711,-.3114;1.4685,1.3898,.1721;2.0521,3.1505,1.4038;-1.4073,-.4096,-1.3147;-1.7163,.4687,-2.5324;-1.0048,.1386,1.0938;-.8384,-1.7785,-1.7114;.7266,.5203,-.6794;-2.4608,1.7503,-2.152;-2.2736,.8647,1.3701;.4867,-3.5937,-.8481;1.9544,-3.3001,-.5765;-3.5302,.4485,1.6853;2.226,-2.8848,.879;2.8568,1.3806,.2485;1.0454,2.505,.8824;-4.3389,1.6292,1.7945;-3.5149,2.6757,1.5325;3.1872,2.4528,1.0224;3.6875,-2.6946,1.1705;4.2298,-1.6079,1.7152;-2.3546,-.6182,-.8068;-.7835,.6972,-3.051;-2.3121,-.1336,-3.2215;-.2073,.4882,1.747;-1.1558,-.9234,1.3076;-2.6892,2.3385,-3.0438;-3.4052,1.5287,-1.6444;-1.8667,2.3741,-1.4807;.3226,-3.9456,-1.8662;.0851,-4.3266,-.1439;2.2876,-2.5131,-1.2596;2.5278,-4.2034,-.817;-3.8417,-.575,1.8239;1.8299,-3.6671,1.5422;1.6744,-1.9689,1.1112;3.4334,.6207,-.2481;.0055,2.7804,.9485;-5.3888,1.6856,2.0334;-3.6557,3.7425,1.4922;4.1707,2.7717,1.3295;4.3329,-3.5325,.9082;5.2951,-1.54,1.9066;3.6286,-.7468,1.9898; Optimization pefurazoate CONF151 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 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF151/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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3502 1.4524 1.3684 1.3649 1.2021 1.2154 1.4741 1.4772 1.3694 1.4254 1.3904 1.3883 1.3046 1.3859 1.5329 1.5345 1.095 1.5302 1.0914 1.0921 1.4878 1.0886 1.0938 1.0925 1.0949 1.0921 1.3608 1.5212 1.0896 1.0929 1.5378 1.0941 1.0967 1.4352 1.0788 1.5023 1.0994 1.0941 1.363 1.0755 1.0778 1.3575 1.0781 1.0768 1.0785 1.3311 1.0898 1.0845 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.3745 107.3045 115.9843 116.0502 123.4453 123.2647 129.5708 106.3545 105.843 113.0042 112.1438 105.3337 112.3659 107.6492 105.7051 112.3656 108.974 107.1731 111.0104 110.6915 106.3747 112.6249 109.0153 108.2865 110.8891 108.6519 107.1936 125.1927 110.1418 124.556 123.8258 119.8634 116.2842 110.4726 111.4287 111.504 107.8844 107.9414 107.4474 117.3678 109.6654 132.9452 108.869 108.9972 105.8435 111.989 111.6518 109.2743 113.0514 108.7355 107.8408 110.0521 109.7355 107.2358 106.6408 125.9173 127.4419 112.9362 108.3672 109.7489 108.8732 110.0807 106.618 105.5466 120.975 133.478 111.5115 122.0533 126.4187 106.1069 127.4894 126.4035 110.2817 115.9611 133.7571 110.7147 121.3088 127.9763 125.3866 115.6032 119.0097 121.5711 121.7025 116.7264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 12.7287 -170.9422 111.1221 -11.2998 -128.7251 178.5172 -0.0098 0.1641 -179.9341 134.1448 -97.6055 16.8895 -68.8271 59.4225 173.9176 -68.6641 167.8169 51.5103 136.184 12.6651 -103.6416 -9.4193 168.6974 145.7177 -36.1656 -25.6742 156.1299 142.5624 -35.6336 172.2958 -7.8858 1.7221 -178.4595 -171.1862 7.4234 -1.4194 177.1903 0.4914 -178.0442 0.6584 -179.5073 -59.8256 63.6409 178.367 172.0403 -64.4932 50.2329 56.0589 179.5254 -65.7486 36.4108 -147.2317 164.9969 -18.6456 -77.8567 98.5008 -178.4399 -58.5278 61.5267 59.2392 179.1513 -60.7942 -58.6578 61.2543 -178.6912 -65.6388 112.4661 56.8324 -125.0626 174.3976 -7.4975 -0.1368 179.9307 -178.3496 1.7179 62.9557 -59.5787 -175.5457 -176.4467 61.0189 -54.9481 -53.5375 -176.0719 67.9611 175.7264 55.0228 -61.041 -62.4761 176.8203 60.7564 55.3023 -65.4013 178.5348 0.231 -179.8897 -179.8378 0.0414 127.2153 -53.041 -112.3698 67.3738 4.1669 -176.0895 -1.5049 178.6747 178.7098 -1.1106 -0.2438 179.8785 179.8752 -0.0025 179.4775 -0.5058 -0.2582 179.7586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00221 0.00236 0.00250 0.00314 0.00331 0.00367 0.00522 0.00636 0.00937 0.01063 0.01127 0.01213 0.01287 0.01477 0.01761 0.01895 0.02105 0.02188 0.02193 0.02319 0.02714 0.03116 0.03723 0.03825 0.03848 0.03913 0.04114 0.04150 0.04256 0.04376 0.04507 0.04554 0.04581 0.04591 0.04799 0.05075 0.05250 0.05490 0.05545 0.05899 0.05911 0.06227 0.06381 0.06582 0.07186 0.07247 0.07878 0.08809 0.09159 0.09407 0.09772 0.09989 0.10044 0.10390 0.10629 0.10656 0.10700 0.11189 0.11676 0.11865 0.12207 0.12727 0.13413 0.13551 0.14147 0.14551 0.15741 0.16113 0.16446 0.16921 0.18040 0.18944 0.19827 0.20349 0.20887 0.21469 0.21607 0.22037 0.22313 0.23291 0.23467 0.23577 0.23877 0.24411 0.25201 0.25745 0.27096 0.28450 0.29320 0.30571 0.30865 0.31341 0.31701 0.32113 0.32173 0.32249 0.32393 0.32542 0.32888 0.32948 0.33286 0.33428 0.33545 0.33611 0.33679 0.33794 0.34035 0.34376 0.34408 0.34419 0.35012 0.35088 0.35435 0.35497 0.35642 0.36939 0.37062 0.37216 0.37378 0.37611 0.37803 0.37887 0.38290 0.39137 0.42717 0.42993 0.45674 0.46226 0.46558 0.46755 0.54425 0.58075 0.62287 0.63308 0.76497 0.82146 0.87646 Angle between quadratic step and forces= 77.48 degrees. 1 2 0.00029191 0.00000006 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A81 A82 A83 A84 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 2.55153 2.74455 2.58597 2.57934 2.27160 2.29678 2.78569 2.79146 2.58787 2.69362 2.62746 2.62345 2.46530 2.61899 2.89667 2.89984 2.06917 2.89161 2.06253 2.06376 2.81154 2.05712 2.06704 2.06446 2.06913 2.06372 2.57146 2.87465 2.05913 2.06527 2.90593 2.06750 2.07237 2.71219 2.03860 2.83896 2.07761 2.06754 2.57564 2.03235 2.03666 2.56540 2.03735 2.03488 2.03812 2.51539 2.05936 2.04940 2.05122 2.06602 1.87282 2.02431 2.02546 2.15453 2.15137 2.26144 1.85624 1.84731 1.97230 1.95728 1.83842 1.96115 1.87883 1.84490 1.96115 1.90196 1.87052 1.93750 1.93193 1.85659 1.96568 1.90268 1.88996 1.93538 1.89633 1.87088 2.18502 1.92234 2.17391 2.16117 2.09201 2.02954 1.92811 1.94480 1.94611 1.88294 1.88393 1.87531 2.04845 1.91402 2.32033 1.90012 1.90236 1.84732 1.95458 1.94869 1.90720 1.97312 1.89779 1.88218 1.92077 1.91525 1.87162 1.86123 2.19767 2.22428 1.97111 1.89136 1.91548 1.90020 1.92127 1.86084 1.84214 2.11141 2.32963 1.94624 2.13023 2.20642 1.85192 2.22511 2.20616 1.92478 2.02390 2.33450 1.93234 2.11724 2.23361 2.18841 2.01766 2.07711 2.12182 2.12411 2.03726 0.22216 -2.98350 1.93945 -0.19722 -2.24668 3.11571 -0.00017 0.00286 -3.14044 2.34127 -1.70354 0.29478 -1.20126 1.03712 3.03543 -1.19842 2.92896 0.89902 2.37686 0.22105 -1.80889 -0.16440 2.94433 2.54325 -0.63121 -0.44810 2.72498 2.48818 -0.62192 3.00713 -0.13763 0.03006 -3.11471 -2.98776 0.12956 -0.02477 3.09255 0.00858 -3.10746 0.01149 -3.13299 -1.04415 1.11074 3.11309 3.00267 -1.12562 0.87673 0.97841 3.13331 -1.14753 0.63549 -2.56968 2.87974 -0.32543 -1.35886 1.71916 -3.11436 -1.02150 1.07384 1.03392 3.12678 -1.06106 -1.02377 1.06909 -3.11875 -1.14561 1.96290 0.99191 -2.18275 3.04381 -0.13086 -0.00239 3.14038 -3.11279 0.02998 1.09878 -1.03984 -3.06385 -3.07958 1.06498 -0.95902 -0.93441 -3.07304 1.18614 3.06700 0.96033 -1.06537 -1.09041 3.08610 1.06040 0.96521 -1.14147 3.11602 0.00403 -3.13967 -3.13876 0.00072 2.22033 -0.92574 -1.96122 1.17590 0.07273 -3.07334 -0.02626 3.11846 3.11907 -0.01938 -0.00426 3.13947 3.13942 -0.00004 3.13247 -0.00883 -0.00451 3.13738 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 -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 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 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0.00015 0.00008 0.00020 0.00014 0.00009 0.00016 -0.00063 -0.00057 -0.00055 -0.00060 0.00004 -0.00001 0.00057 0.00072 -0.00005 0.00009 0.00004 -0.00012 -0.00001 0.00003 0.00009 0.00013 0.00013 0.00014 0.00017 0.00018 0.00010 0.00014 0.00014 -0.00006 -0.00019 -0.00007 -0.00021 -0.00002 -0.00016 -0.00029 -0.00030 -0.00029 -0.00030 -0.00031 -0.00030 -0.00034 -0.00034 -0.00034 -0.00013 -0.00010 -0.00019 -0.00015 -0.00014 -0.00010 0.00007 -0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00017 0.00017 0.00020 0.00015 0.00014 0.00017 0.00020 0.00020 0.00022 -0.00003 -0.00003 0.00005 0.00006 0.00034 0.00029 0.00034 0.00029 0.00032 0.00027 -0.00002 -0.00006 0.00004 -0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00007 -0.00006 -0.00002 -0.00001 2.55150 2.74450 2.58596 2.57932 2.27162 2.29674 2.78569 2.79146 2.58791 2.69365 2.62743 2.62347 2.46532 2.61898 2.89667 2.89981 2.06917 2.89161 2.06253 2.06376 2.81154 2.05711 2.06703 2.06446 2.06912 2.06372 2.57146 2.87468 2.05913 2.06527 2.90593 2.06749 2.07237 2.71218 2.03860 2.83895 2.07762 2.06753 2.57564 2.03235 2.03665 2.56540 2.03735 2.03488 2.03812 2.51538 2.05936 2.04940 2.05121 2.06608 1.87281 2.02434 2.02544 2.15453 2.15142 2.26128 1.85624 1.84730 1.97231 1.95724 1.83840 1.96115 1.87887 1.84491 1.96114 1.90194 1.87050 1.93754 1.93191 1.85661 1.96565 1.90265 1.88998 1.93538 1.89633 1.87092 2.18504 1.92234 2.17388 2.16119 2.09206 2.02947 1.92809 1.94477 1.94612 1.88296 1.88394 1.87533 2.04846 1.91403 2.32033 1.90010 1.90237 1.84735 1.95460 1.94866 1.90719 1.97305 1.89780 1.88219 1.92079 1.91525 1.87165 1.86123 2.19766 2.22430 1.97115 1.89135 1.91547 1.90019 1.92127 1.86082 1.84214 2.11144 2.32960 1.94623 2.13023 2.20644 1.85191 2.22513 2.20614 1.92478 2.02393 2.33447 1.93234 2.11726 2.23358 2.18840 2.01765 2.07712 2.12181 2.12411 2.03727 0.22231 -2.98348 1.93935 -0.19734 -2.24681 3.11566 -0.00025 0.00292 -3.14042 2.34126 -1.70357 0.29473 -1.20122 1.03713 3.03543 -1.19827 2.92915 0.89916 2.37696 0.22119 -1.80879 -0.16425 2.94441 2.54346 -0.63107 -0.44800 2.72514 2.48755 -0.62249 3.00658 -0.13824 0.03010 -3.11471 -2.98720 0.13028 -0.02483 3.09265 0.00862 -3.10757 0.01148 -3.13297 -1.04406 1.11087 3.11322 3.00281 -1.12545 0.87691 0.97851 3.13345 -1.14739 0.63543 -2.56987 2.87967 -0.32563 -1.35888 1.71901 -3.11466 -1.02180 1.07355 1.03362 3.12647 -1.06136 -1.02411 1.06875 -3.11909 -1.14575 1.96281 0.99173 -2.18290 3.04367 -0.13096 -0.00232 3.14037 -3.11276 0.02993 1.09878 -1.03984 -3.06389 -3.07957 1.06500 -0.95905 -0.93442 -3.07303 1.18611 3.06718 0.96050 -1.06517 -1.09027 3.08624 1.06057 0.96541 -1.14127 3.11624 0.00400 -3.13969 -3.13871 0.00078 2.22067 -0.92545 -1.96088 1.17619 0.07305 -3.07307 -0.02629 3.11840 3.11911 -0.01939 -0.00427 3.13949 3.13939 -0.00003 3.13240 -0.00889 -0.00452 3.13737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001337 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.095281e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3502 1.4524 1.3684 1.3649 1.2021 1.2154 1.4741 1.4772 1.3694 1.4254 1.3904 1.3883 1.3046 1.3859 1.5329 1.5345 1.095 1.5302 1.0914 1.0921 1.4878 1.0886 1.0938 1.0925 1.0949 1.0921 1.3608 1.5212 1.0896 1.0929 1.5378 1.0941 1.0967 1.4352 1.0788 1.5023 1.0994 1.0941 1.363 1.0755 1.0778 1.3575 1.0781 1.0768 1.0785 1.3311 1.0898 1.0845 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.3745 107.3045 115.9843 116.0502 123.4453 123.2647 129.5708 106.3545 105.843 113.0042 112.1438 105.3337 112.3659 107.6492 105.7051 112.3656 108.974 107.1731 111.0104 110.6915 106.3747 112.6249 109.0153 108.2865 110.8891 108.6519 107.1936 125.1927 110.1418 124.556 123.8258 119.8634 116.2842 110.4726 111.4287 111.504 107.8844 107.9414 107.4474 117.3678 109.6654 132.9452 108.869 108.9972 105.8435 111.989 111.6518 109.2743 113.0514 108.7355 107.8408 110.0521 109.7355 107.2358 106.6408 125.9173 127.4419 112.9362 108.3672 109.7489 108.8732 110.0807 106.618 105.5466 120.975 133.478 111.5115 122.0533 126.4187 106.1069 127.4894 126.4035 110.2817 115.9611 133.7571 110.7147 121.3088 127.9763 125.3866 115.6032 119.0097 121.5711 121.7025 116.7264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 12.7287 -170.9422 111.1221 -11.2998 -128.7251 178.5172 -0.0098 0.1641 -179.9341 134.1448 -97.6055 16.8895 -68.8271 59.4225 173.9176 -68.6641 167.8169 51.5103 136.184 12.6651 -103.6416 -9.4193 168.6974 145.7177 -36.1656 -25.6742 156.1299 142.5624 -35.6336 172.2958 -7.8858 1.7221 -178.4595 -171.1862 7.4234 -1.4194 177.1903 0.4914 -178.0442 0.6584 -179.5073 -59.8256 63.6409 178.367 172.0403 -64.4932 50.2329 56.0589 179.5254 -65.7486 36.4108 -147.2317 164.9969 -18.6456 -77.8567 98.5008 -178.4399 -58.5278 61.5267 59.2392 179.1513 -60.7942 -58.6578 61.2543 -178.6912 -65.6388 112.4661 56.8324 -125.0626 174.3976 -7.4975 -0.1368 179.9307 -178.3496 1.7179 62.9557 -59.5787 -175.5457 -176.4467 61.0189 -54.9481 -53.5375 -176.0719 67.9611 175.7264 55.0228 -61.041 -62.4761 176.8203 60.7564 55.3023 -65.4013 178.5348 0.231 -179.8897 -179.8378 0.0414 127.2153 -53.041 -112.3698 67.3738 4.1669 -176.0895 -1.5049 178.6747 178.7098 -1.1106 -0.2438 179.8785 179.8752 -0.0025 179.4775 -0.5058 -0.2582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 713 A 688 A 688 1084 713 92 92 2350.8320179109 48 48 48 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 -0.0593429834 0.000000 5.364279 0.000000 2.266913 6.211338 0.000000 3.071867 5.060339 3.391041 0.000000 2.685876 3.029682 3.577940 2.281591 0.000000 4.234077 3.969263 5.295696 2.287853 2.374016 0.000000 6.340026 4.402616 7.485114 4.434732 4.254603 2.226533 0.000000 2.367442 3.791721 2.427417 2.718358 1.474122 3.703893 5.659624 0.000000 3.709212 4.227646 2.857987 3.102428 2.507742 4.278553 6.073385 1.532850 0.000000 3.140372 2.440908 4.581805 3.574323 1.477178 2.920980 4.302517 2.502631 3.709990 0.000000 1.350213 5.193351 1.202077 2.785438 2.496622 4.348278 6.507958 1.534530 2.548437 3.401694 0.000000 3.070311 3.950125 3.882055 1.215404 1.369444 1.425405 3.607603 2.412778 3.066559 2.507440 2.966168 0.000000 4.908632 3.465409 4.346004 4.091421 3.025868 4.579408 5.913529 2.544816 1.530176 3.905432 3.908772 3.720311 0.000000 4.303943 1.368435 5.387067 4.724580 2.467092 3.964161 4.892565 3.095603 3.961956 1.487801 4.306029 3.649705 3.636598 0.000000 1.452354 6.775579 2.760337 3.836665 4.042048 5.180733 7.280446 3.734096 4.918656 4.463783 2.407542 4.124362 6.240694 5.693623 0.000000 2.419172 7.189389 3.795630 3.621956 4.380583 4.774056 6.748387 4.494543 5.612795 4.834363 3.376854 4.014113 6.890763 6.245879 1.521201 0.000000 4.893485 2.231047 5.851989 5.854568 3.576098 5.306912 6.208214 3.773987 4.591215 2.612246 4.872603 4.870023 4.190843 1.360756 6.236419 7.017725 0.000000 2.974265 6.808664 4.896151 4.036831 4.380295 4.398352 6.060510 4.913238 6.198821 4.430029 4.162304 4.033752 7.255149 5.877646 2.551591 1.537751 6.700396 0.000000 4.977466 5.278583 6.087120 2.838295 3.644037 1.390394 2.261579 4.881679 5.429369 4.143531 5.241701 2.477725 5.845980 5.276872 5.618136 4.837761 6.612671 4.357637 0.000000 5.284982 3.331095 6.349848 3.541802 3.003522 1.388269 1.304582 4.397458 4.840871 3.138089 5.350187 2.545632 4.697871 3.734163 6.364039 6.054265 5.080343 5.517611 2.224303 0.000000 6.200430 2.233958 6.920353 6.758453 4.527006 6.034606 6.581214 4.734804 5.191052 3.718804 6.013049 5.745393 4.372349 2.242791 7.586064 8.338178 1.435231 8.019519 7.364174 5.530822 0.000000 6.381035 1.364926 7.062657 6.305106 4.226376 5.323443 5.588688 4.697624 4.962780 3.595839 6.125836 5.246790 3.942498 2.201545 7.809313 8.370854 2.232470 8.019000 6.627587 4.609546 1.357550 0.000000 6.175909 5.448776 7.346427 4.095959 4.543812 2.192425 1.385911 5.896152 6.373186 4.788862 6.448462 3.561694 6.516893 5.697661 6.881226 6.096877 7.041345 5.425312 1.362971 2.147063 7.610373 6.725213 0.000000 4.373314 7.715308 6.115332 4.668979 5.395054 4.754260 6.074036 6.111819 7.274546 5.481813 5.443195 4.746004 8.282364 6.945728 3.889474 2.534208 7.889184 1.502313 4.260018 5.839534 9.138254 8.991418 5.173782 0.000000 5.146651 7.544803 6.898709 4.828888 5.537451 4.357946 5.242253 6.510981 7.596727 5.553118 6.120233 4.747171 8.425932 6.966128 4.952226 3.645936 8.027915 2.518880 3.601041 5.267848 9.160127 8.852277 4.249230 1.331085 0.000000 2.725216 3.528326 2.951884 3.766446 2.055635 4.427997 6.205548 1.094958 2.136892 2.450946 2.112665 3.287268 2.725908 2.635308 4.114442 5.080702 2.954722 5.381646 5.680504 4.916095 3.969262 4.203381 6.594633 6.687956 7.120043 0.000000 3.942107 4.817159 2.980036 2.521227 2.780861 3.992485 5.822724 2.151467 1.091445 4.188058 2.815437 2.817110 2.174921 4.668488 4.987813 5.440411 5.480723 6.110077 4.960390 4.699406 6.081821 5.690636 5.953254 7.022519 7.291332 3.038906 0.000000 3.980004 5.078888 2.571692 3.877421 3.416421 5.303867 7.157150 2.128577 1.092095 4.517156 2.675446 4.015408 2.171412 4.699079 5.043710 5.935175 5.089101 6.706580 6.407148 5.922587 5.689969 5.651498 7.412350 7.864114 8.327158 2.463180 1.748141 0.000000 3.730569 2.726529 5.371328 3.748846 2.101169 2.470129 3.508565 3.408852 4.537721 1.088578 4.182902 2.600134 4.676923 2.133896 4.886530 4.941941 3.323763 4.248710 3.525714 2.526703 4.286577 3.971342 3.988379 5.062786 4.907357 3.515335 4.837019 5.431708 0.000000 2.582413 3.338038 4.331677 3.962470 2.095824 3.677943 5.186130 2.683995 4.122836 1.093829 3.153732 3.094439 4.562993 2.109729 3.804613 4.344124 2.768191 3.932829 4.746686 4.096337 4.109182 4.309266 5.508312 5.158756 5.444146 2.449778 4.665028 4.740673 1.756536 0.000000 5.817413 4.341047 4.933559 4.736016 4.029516 5.341283 6.551370 3.490730 2.168934 4.979588 4.706414 4.534769 1.092465 4.672024 7.078043 7.710042 5.161750 8.175015 6.520362 5.421245 5.160856 4.662441 7.147001 9.151793 9.278737 3.722639 2.515052 2.506988 5.704022 5.650365 0.000000 5.103052 3.215300 4.673250 4.869880 3.376987 5.203129 6.457843 2.803071 2.182783 3.897637 4.186885 4.361169 1.094935 3.287639 6.482252 7.292648 3.502672 7.586619 6.543534 5.210135 3.564806 3.379387 7.171188 8.721584 8.911679 2.532598 3.089209 2.538754 4.776079 4.448245 1.768346 0.000000 5.081130 2.784839 4.915621 3.872808 2.734019 3.850281 4.927481 2.826215 2.181553 3.516819 4.284199 3.286948 1.092073 3.251300 6.446182 6.900363 4.061820 7.069267 5.127261 3.752538 4.170597 3.447739 5.640389 7.973079 7.952196 3.105777 2.539889 3.085009 4.090048 4.376492 1.766672 1.763107 0.000000 2.080138 7.390300 2.299561 4.126902 4.581719 5.825328 8.002375 3.974958 4.907881 5.215772 2.463447 4.638469 6.346076 6.352464 1.089646 2.177766 6.838550 3.504906 6.265972 7.048957 8.136910 8.373756 7.582161 4.701997 5.792859 4.400218 4.917651 4.828093 5.744134 4.625196 7.067404 6.626749 6.699299 0.000000 2.042162 7.102952 3.516442 4.803772 4.646970 5.889971 7.884909 4.352164 5.652012 4.760069 3.130976 4.918399 6.887916 5.899676 1.092892 2.176069 6.262458 2.776521 6.356838 6.974767 7.668184 8.050040 7.546150 4.167561 5.294030 4.488258 5.868986 5.727132 5.181131 3.902386 7.780136 6.979838 7.106090 1.779868 0.000000 2.647008 7.036422 3.586850 2.822298 4.099918 4.237142 6.262991 4.252075 5.151956 4.838344 3.242824 3.460442 6.443631 6.255385 2.140140 1.094074 7.161733 2.171495 4.214173 5.595796 8.390299 8.269749 5.538664 2.810332 3.666169 5.034509 4.790345 5.537968 4.926668 4.579774 7.175695 6.992308 6.418117 2.506215 3.063461 0.000000 3.354625 8.282103 4.440886 4.549689 5.464894 5.777924 7.696594 5.488710 6.540940 5.914675 4.244043 5.057299 7.881320 7.315960 2.130468 1.096652 8.037508 2.169385 5.694266 7.077337 9.380369 9.452878 6.937074 2.751626 4.005674 6.057434 6.322349 6.765388 6.005522 5.370388 8.658693 8.291093 7.938270 2.455634 2.536788 1.763708 0.000000 4.689248 3.270793 5.718932 6.211256 3.998439 5.898104 6.985154 3.975490 4.958191 3.015069 4.792297 5.323089 4.808508 2.176620 5.915009 6.839804 1.078779 6.560920 7.153787 5.852905 2.259701 3.280021 7.695180 7.849109 8.138065 3.022237 5.893675 5.290586 3.787555 2.757241 5.788879 4.079753 4.849513 6.505370 5.776418 7.129710 7.791720 0.000000 3.297118 7.176251 5.340646 4.975465 4.969750 5.251665 6.822588 5.408593 6.803151 4.766578 4.612231 4.866903 7.836179 6.116061 2.742815 2.153805 6.759444 1.099425 5.311083 6.256689 8.134444 8.294495 6.290106 2.129373 3.166956 5.685473 6.853822 7.234317 4.632377 4.061681 8.804634 8.034733 7.700598 3.737189 2.514457 3.064465 2.518003 6.465945 0.000000 2.656152 5.750118 4.717790 3.489913 3.474594 3.493598 5.141621 4.220572 5.542066 3.408797 3.783828 3.209445 6.448311 4.866537 2.808786 2.167651 5.767271 1.094093 3.655376 4.523739 7.040822 6.977012 4.674182 2.140716 2.650520 4.662238 5.520284 6.167107 3.159494 3.023466 7.406695 6.754893 6.174069 3.820925 3.108083 2.508537 3.072335 5.733975 1.758918 0.000000 4.791276 6.100785 5.831855 2.677221 4.017929 2.151518 3.322186 5.062768 5.635666 4.661630 5.113285 2.742854 6.296224 5.937066 5.177255 4.203309 7.229134 3.875105 1.075473 3.245284 8.099362 7.461473 2.243112 3.615017 3.074955 5.945493 5.064055 6.513181 4.153682 5.085798 6.946492 7.038559 5.717124 5.757259 5.974819 3.486618 4.941194 7.658392 4.915433 3.412924 0.000000 5.405794 2.345536 6.361457 3.974064 2.865936 2.162623 2.129068 4.158546 4.519360 2.832017 5.345059 2.877172 4.093446 3.006899 6.639840 6.564718 4.298994 6.085167 3.252606 1.077751 4.573287 3.570029 3.199422 6.601638 6.139154 4.494580 4.577961 5.590273 2.436537 3.898099 4.836850 4.463456 3.093718 7.298044 7.190898 6.172873 7.632294 5.179316 6.726862 5.036581 4.224590 0.000000 7.052689 3.273754 7.669834 7.771414 5.543595 7.111569 7.609758 5.608166 5.984473 4.742928 6.835810 6.790770 5.108316 3.289062 8.408013 9.251498 2.259582 8.955773 8.442061 6.587430 1.078119 2.177724 8.669378 10.114771 10.171758 4.751845 6.930791 6.355217 5.325742 5.025131 5.787214 4.181479 5.022695 8.918366 8.417270 9.348756 10.270209 2.747241 9.000123 8.005860 9.174461 5.610093 0.000000 7.307395 2.075899 7.871749 6.895340 4.983291 5.791006 5.739106 5.493055 5.538584 4.491564 6.977154 5.856887 4.321644 3.194786 8.743913 9.238543 3.302029 8.882100 7.038348 4.899318 2.241533 1.076811 6.979244 9.770482 9.531923 5.098398 6.177646 6.248823 4.748376 5.296658 4.845658 3.847278 3.729723 9.285090 9.043306 9.056921 10.329848 4.334188 9.219390 7.821467 7.939190 3.824344 2.743580 0.000000 7.087351 6.444951 8.283320 4.994682 5.604281 3.248183 2.153476 6.944496 7.407723 5.811546 7.419023 4.578937 7.559098 6.720640 7.670183 6.738801 8.051575 5.998370 2.197725 3.168384 8.598584 7.688882 1.078527 5.489951 4.396942 7.657359 6.930810 8.436775 4.955320 6.482701 8.146877 8.233064 6.671243 8.375086 8.321651 6.178872 7.480541 8.697329 6.854390 5.362151 2.767558 4.182617 9.646668 7.888064 0.000000 5.001682 8.757073 6.571706 5.411483 6.323053 5.742471 7.078879 6.902470 8.027488 6.480975 6.056532 5.652544 9.133868 7.949577 4.228659 2.813470 8.847708 2.204427 5.172352 6.874673 10.130662 10.026005 6.095071 1.089767 2.089572 7.493894 7.729422 8.530183 6.122396 6.090392 9.969850 9.592194 8.889924 4.893879 4.447674 3.149854 2.585451 8.741333 2.585553 3.090965 4.404005 7.653828 11.090825 10.820624 6.320399 0.000000 6.187277 8.459110 7.848794 5.650977 6.525638 5.121970 5.724528 7.521740 8.538103 6.570146 7.125072 5.639454 9.351565 7.959625 5.909878 4.519297 9.049276 3.504802 4.150246 5.955788 10.142526 9.773852 4.600779 2.111748 1.084495 8.168911 8.156750 9.281465 5.866442 6.507879 10.163595 9.885422 8.836601 6.689275 6.254165 4.473995 4.708458 9.188020 4.082253 3.731785 3.574507 6.896618 11.160879 10.401611 4.493112 2.427548 0.000000 4.986241 6.629015 6.795119 4.458237 4.893802 3.540477 4.244723 6.032718 7.106031 4.801585 5.892132 4.141488 7.776291 6.149574 5.101935 3.988475 7.264337 2.787822 2.855493 4.298151 8.316583 7.934280 3.371670 2.113894 1.085457 6.605840 6.852861 7.926300 4.037119 4.835991 8.647049 8.237706 7.209934 6.002524 5.470338 3.934000 4.586683 7.474168 3.458851 2.466667 2.629910 5.162594 9.339791 8.571070 3.620759 3.070218 1.847476 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0943,-2.1422,.5267;-3.1735,1.1038,.6842;.5783,-3.4533,-1.2492;1.0531,-.1418,-1.8041;-.6227,-.2318,-.2584;.4345,1.8219,-.8065;-.1054,3.9748,-.6302;-.9015,-1.6286,-.6385;-1.5914,-1.752,-2.0017;-.9731,.1443,1.1265;.3453,-2.5168,-.5324;.3338,.4128,-.9965;-2.9355,-1.0218,-2.0424;-2.4424,.1647,1.3596;2.4139,-2.7288,.6809;3.4618,-1.653,.4393;-3.2722,-.6059,2.1141;3.3958,-.5074,1.463;1.5919,2.5461,-1.069;-.5645,2.7554,-.5655;-4.6023,-.1127,1.8962;-4.4831,.9182,1.021;1.2414,3.8564,-.9349;4.4948,.5013,1.2846;4.3224,1.8154,1.1621;-1.5968,-2.0019,.1205;-.9188,-1.377,-2.7751;-1.725,-2.8176,-2.2002;-.5305,1.1125,1.3539;-.5214,-.5851,1.805;-3.4121,-1.1527,-3.0166;-3.6212,-1.4032,-1.2787;-2.8145,.0495,-1.8682;2.5156,-3.5611,-.0151;2.4541,-3.1081,1.7051;3.334,-1.259,-.5734;4.4485,-2.1298,.4802;-2.9721,-1.4248,2.7491;3.4696,-.9392,2.4714;2.4206,-.0148,1.4042;2.5132,2.0479,-1.3134;-1.5851,2.4651,-.3767;-5.5177,-.4797,2.3318;-5.1879,1.5903,.5615;1.8707,4.7259,-1.0404;5.5063,.0964,1.2612;5.1635,2.4898,1.0441;3.3345,2.2649,1.1756; 0.2702202 0.1860099 0.1433551 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= 688 RedAO= T EigKep= 3.08D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.63D-07 NBFU= 687 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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26301831187 -1165.26301831 1 1.160508753834e+03 -7.418125664100e+03 2.741581217027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 790000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.27% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.47D-14 1.00D-09 XBig12= 2.37D+02 5.46D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.47D-14 1.00D-09 XBig12= 5.92D+01 1.50D+00. 144 vectors produced by pass 2 Test12= 5.47D-14 1.00D-09 XBig12= 6.78D-01 7.51D-02. 144 vectors produced by pass 3 Test12= 5.47D-14 1.00D-09 XBig12= 2.74D-03 4.31D-03. 144 vectors produced by pass 4 Test12= 5.47D-14 1.00D-09 XBig12= 6.30D-06 2.13D-04. 123 vectors produced by pass 5 Test12= 5.47D-14 1.00D-09 XBig12= 9.58D-09 5.79D-06. 39 vectors produced by pass 6 Test12= 5.47D-14 1.00D-09 XBig12= 1.22D-11 2.21D-07. 3 vectors produced by pass 7 Test12= 5.47D-14 1.00D-09 XBig12= 1.44D-14 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.415 4.655 257.088 -7.408 -4.120 191.387 364.177 -5.192 388.196 -24.160 -8.348 302.220 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50977S 2022-01-10T16:45:16.000 -19.21305 -19.17555 -19.12147 -19.12016 -14.39011 -14.37270 -14.30783 -10.33195 -10.31289 -10.25093 -10.24675 -10.24468 -10.24006 -10.23673 -10.23597 -10.20871 -10.19730 -10.19463 -10.19460 -10.18215 -10.18176 -10.18158 -10.17623 -10.16755 -10.16448 -1.13813 -1.11804 -1.09162 -1.03499 -1.02456 -0.97243 -0.89552 -0.82970 -0.82474 -0.81556 -0.79646 -0.77586 -0.76089 -0.73137 -0.72152 -0.69881 -0.66152 -0.63812 -0.63105 -0.62216 -0.60414 -0.58629 -0.58298 -0.57536 -0.56829 -0.56246 -0.55072 -0.52059 -0.50777 -0.50711 -0.49182 -0.48817 -0.47510 -0.47352 -0.46936 -0.46553 -0.45551 -0.45269 -0.44925 -0.44260 -0.44084 -0.43493 -0.42751 -0.42426 -0.42327 -0.41724 -0.40908 -0.40448 -0.39836 -0.39518 -0.38720 -0.36823 -0.36224 -0.35820 -0.35500 -0.34952 -0.34592 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1.90921 1.91424 1.92220 1.92391 1.93108 1.94322 1.95494 1.97455 1.97912 1.98291 1.99770 1.99898 2.00515 2.01552 2.03557 2.04171 2.05192 2.05309 2.06318 2.08656 2.09247 2.10782 2.11057 2.12017 2.13768 2.15035 2.15862 2.17405 2.18198 2.19097 2.20224 2.21069 2.22153 2.23151 2.23593 2.24753 2.25240 2.26915 2.27267 2.27525 2.29971 2.30779 2.32366 2.34301 2.35500 2.36550 2.37530 2.38487 2.38951 2.39497 2.40552 2.42836 2.45225 2.46030 2.46704 2.47020 2.48453 2.49325 2.50035 2.51734 2.52526 2.54779 2.55267 2.55995 2.56617 2.57209 2.58603 2.59223 2.59881 2.60587 2.61161 2.61615 2.62766 2.63695 2.64013 2.65082 2.66117 2.67000 2.67750 2.68247 2.68791 2.69692 2.70643 2.71420 2.72181 2.72613 2.73829 2.74868 2.75200 2.75914 2.76210 2.76611 2.77099 2.79212 2.79604 2.80102 2.80692 2.81104 2.82392 2.83059 2.83415 2.85020 2.85572 2.86241 2.87519 2.88591 2.89387 2.89946 2.90750 2.91687 2.92861 2.93841 2.94563 2.95134 2.96611 2.98231 2.98398 2.99113 3.00191 3.01140 3.01861 3.02028 3.04257 3.04607 3.07032 3.07935 3.09009 3.09761 3.11177 3.13301 3.14277 3.16108 3.17559 3.19448 3.21155 3.21774 3.22862 3.23893 3.24933 3.28498 3.30966 3.35949 3.37213 3.38747 3.41881 3.43299 3.44586 3.46126 3.51120 3.53166 3.55505 3.55980 3.58205 3.58794 3.62174 3.64154 3.65228 3.67612 3.71327 3.73647 3.75444 3.77840 3.81271 3.81786 3.82833 3.83648 3.84240 3.84885 3.85267 3.86435 3.95070 3.97324 3.98245 4.01268 4.02776 4.02952 4.04551 4.07073 4.07783 4.11507 4.13241 4.14632 4.15981 4.21917 4.26346 4.26940 4.34252 4.37721 4.42975 4.50736 4.75537 4.80805 4.85576 5.02099 5.09710 5.11024 5.16748 5.17543 5.25856 5.26866 5.32487 5.41344 5.49107 5.65559 5.80790 5.84556 5.90124 23.70476 23.75501 23.80184 23.82170 23.83456 23.84384 23.88212 23.89739 23.91152 23.91895 23.94112 23.95402 23.95953 24.03304 24.14787 24.18480 24.20433 24.27212 35.50986 35.57051 35.68227 49.91242 49.92211 50.04511 50.04831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N 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 H H H H H -0.019717 -0.006739 -0.218239 -0.180994 0.533153 0.138699 -0.113913 0.031691 -0.271744 -0.118146 -0.282278 -0.584079 -0.475163 0.220976 -0.457946 -0.225425 -0.558692 -0.028563 0.052988 -0.082108 -0.197869 -0.043607 -0.261107 -0.045818 -0.433212 0.173343 0.198768 0.164518 0.190740 0.191786 0.149094 0.139941 0.141948 0.195210 0.164362 0.191060 0.148780 0.126022 0.153193 0.124515 0.171574 0.188906 0.137136 0.143605 0.132307 0.121456 0.132658 0.146931 -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 O O O O N N N C C C C C C C C C C C C C C C C C C -0.019717 -0.006739 -0.218239 -0.180994 0.533153 0.138699 -0.113913 0.205034 0.091541 0.264380 -0.282278 -0.584079 -0.044180 0.220976 -0.098374 0.114415 -0.432670 0.249145 0.224562 0.106797 -0.060732 0.099998 -0.128800 0.075638 -0.153622 -0.00000 -5.81321219e-01 -7.92156052e-01 1.49397419e+00 2.69415052e+02 4.65499994e+00 2.57088424e+02 -7.40811471e+00 -4.11954242e+00 1.91386725e+02 -2.0328 0.0001 0.0003 0.0005 2.5998 4.2821 16.7161 29.7131 43.0076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6174 29.7126 43.0071 48.7138 53.2318 54.5076 60.4815 67.8666 73.1950 88.0404 90.3263 121.2221 125.9346 135.0218 148.8100 168.0120 187.1307 212.4784 227.6362 251.1443 255.5141 280.7904 298.6553 324.4416 352.2722 379.0577 390.7102 407.9947 435.4281 481.3882 505.8515 518.5653 544.9532 609.8619 610.5454 637.4679 642.2026 657.4658 670.3024 720.0149 747.8820 757.7926 763.3652 767.6734 774.1917 793.2539 800.7544 832.8469 855.1383 874.0322 888.8541 889.3108 890.3960 900.7077 906.7108 916.2032 935.2944 946.8175 956.9860 962.6221 971.5520 978.7670 1010.6078 1026.2610 1032.7215 1034.7958 1063.5300 1069.7446 1088.5807 1101.1530 1106.8931 1121.2229 1123.8885 1135.2909 1155.8284 1165.8952 1186.1767 1195.0727 1209.5140 1239.0124 1241.8081 1246.0711 1274.8261 1282.0004 1292.4815 1301.3422 1307.1272 1315.6803 1317.2923 1333.9294 1336.8106 1358.9875 1382.8129 1386.5549 1395.5971 1399.6515 1409.2211 1412.7799 1422.9117 1447.9172 1457.5185 1477.4176 1491.6943 1498.2453 1503.2120 1504.2277 1505.2095 1505.8505 1511.0853 1532.1667 1554.6181 1634.0011 1702.2317 1742.6502 1805.6387 2984.7284 3019.9335 3023.5767 3040.7591 3049.6269 3051.9234 3055.9585 3064.3713 3078.5148 3080.8001 3100.1675 3110.0363 3112.4714 3121.2728 3121.4686 3127.3597 3209.8449 3238.6495 3242.7100 3250.2842 3265.2193 3277.2014 3289.3714 4.8609 5.3220 4.1410 4.7574 4.5521 4.4683 4.8009 4.5139 3.0790 4.2986 3.0476 3.1441 3.8931 4.4409 3.7170 4.8069 1.8820 5.9399 3.6907 3.7083 1.5207 3.1839 4.0943 3.9983 4.2512 8.0757 3.0043 2.3842 2.2940 3.3736 3.1613 4.8135 3.5527 4.2158 2.9839 1.6640 3.1698 4.0145 4.1330 5.4431 1.6731 2.1861 1.4781 1.8431 3.8731 2.6332 1.5936 1.3701 1.2746 2.3348 1.4205 1.5739 1.7812 2.2020 5.4349 6.3451 3.1352 2.7406 1.3881 2.2041 1.8394 2.3790 2.5801 1.6423 1.1969 1.9983 2.2809 2.2702 1.6120 3.1423 2.1349 3.0288 1.7953 2.2616 1.9655 1.8310 3.5067 2.3115 2.6931 1.4460 3.4813 1.9338 2.0540 1.2947 1.4153 1.4157 3.4403 1.2391 1.2302 1.1459 1.2607 1.7079 1.5252 1.4744 1.4274 2.6422 1.4080 2.3513 1.2511 2.1199 1.1780 1.0874 1.1061 1.0590 1.0783 1.2883 1.0937 2.1165 1.0952 4.3891 4.6391 6.3855 4.4857 11.2082 12.0547 1.0689 1.0648 1.0390 1.0809 1.0713 1.0697 1.0834 1.0630 1.0968 1.0977 1.0999 1.0821 1.1030 1.0961 1.1029 1.0670 1.1157 1.0937 1.0947 1.0964 1.0980 1.1061 1.1034 0.0008 0.0028 0.0045 0.0067 0.0076 0.0078 0.0103 0.0122 0.0097 0.0196 0.0146 0.0272 0.0364 0.0477 0.0485 0.0799 0.0388 0.1580 0.1127 0.1378 0.0585 0.1479 0.2152 0.2480 0.3108 0.6837 0.2702 0.2338 0.2563 0.4606 0.4766 0.7626 0.6216 0.9238 0.6553 0.3984 0.7702 1.0224 1.0941 1.6626 0.5514 0.7396 0.5075 0.6400 1.3678 0.9762 0.6020 0.5599 0.5491 1.0509 0.6612 0.7334 0.8320 1.0525 2.6326 3.1381 1.6159 1.4475 0.7490 1.2033 1.0230 1.3428 1.5526 1.0191 0.7521 1.2607 1.5200 1.5306 1.1255 2.2449 1.5411 2.2434 1.3361 1.7174 1.5471 1.4664 2.9070 1.9450 2.3213 1.3079 3.1630 1.7690 1.9668 1.2537 1.3930 1.4126 3.4632 1.2638 1.2577 1.2013 1.3274 1.8584 1.7183 1.6701 1.6380 3.0497 1.6475 2.7651 1.4924 2.6186 1.4745 1.3984 1.4501 1.4006 1.4356 1.7175 1.4599 2.8277 1.4735 6.0706 6.6060 10.0450 7.6580 20.0542 23.1563 5.6105 5.7215 5.5964 5.8882 5.8702 5.8701 5.9610 5.8814 6.1245 6.1383 6.2284 6.1667 6.2957 6.2914 6.3315 6.1488 6.7726 6.7590 6.7823 6.8244 6.8973 6.9995 7.0343 0.2579 0.1153 0.1707 0.7978 0.2620 0.9451 0.1197 0.2566 0.7201 0.2629 1.6524 1.1724 1.8592 3.5992 1.5381 1.4764 0.2474 1.6249 0.8961 3.4001 0.9160 1.6478 0.5126 8.0859 5.5883 11.9387 9.1003 6.4312 4.4081 9.4616 3.3595 2.0255 11.0581 7.6547 6.5969 9.3729 5.4909 4.6482 15.6424 13.4988 38.3176 32.9962 31.5055 19.1143 15.3620 17.4838 21.4790 17.5339 24.9739 13.8733 1.3420 1.8915 7.3471 2.3662 2.9899 7.7126 5.7392 2.8319 31.5097 16.3542 14.0243 49.5669 56.1128 49.0353 37.4281 11.1631 10.9771 21.7469 28.4881 30.9307 2.3070 40.0701 33.9332 20.2165 6.7460 46.0109 48.8453 81.5994 204.2767 22.8915 64.1578 11.5617 148.9541 5.5312 31.5935 42.8047 20.6882 19.9838 35.1108 6.3454 2.1871 129.9841 53.8462 23.6267 2.1039 29.6128 1.1635 2.6394 6.9229 222.5984 2.0595 5.3724 10.8185 3.4856 19.1299 56.9301 3.4998 23.5759 15.9439 17.8496 14.5278 2.6878 13.1589 308.1754 328.8850 22.0267 20.7587 22.7598 4.0662 33.0199 12.9976 8.8906 5.1733 43.1274 13.9649 27.0987 30.4039 22.9255 2.4528 5.5136 3.8018 17.6812 2.7851 4.2858 0.1126 19.0488 0.1317 2.9000 -0.02 0.01 0.08 -0.06 -0.01 -0.04 0.04 0.03 0.05 0.02 0.03 0.08 -0.02 0.01 0.04 -0.02 0.02 0.06 -0.04 0.02 0.06 0.01 0.01 0.03 0.04 0.01 0.01 -0.06 0.01 0.03 0.01 0.02 0.05 -0.00 0.02 0.06 0.04 -0.00 -0.03 -0.07 -0.01 -0.02 -0.03 -0.01 0.11 0.00 -0.07 -0.02 -0.09 -0.02 -0.06 0.10 0.01 -0.10 -0.02 0.03 0.08 -0.03 0.01 0.05 -0.09 -0.03 -0.10 -0.07 -0.03 -0.09 -0.04 0.03 0.08 0.15 -0.06 -0.21 0.23 -0.05 -0.22 -0.01 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Gaussian 16 10-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 0 322.2102999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF151/opt-b #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 pefurazoate CONF151 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 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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4.141488 7.776291 6.149574 5.101935 3.988475 7.264337 2.787822 2.855493 4.298151 8.316583 7.934280 3.371670 2.113894 1.085457 6.605840 6.852861 7.926300 4.037119 4.835991 8.647049 8.237706 7.209934 6.002524 5.470338 3.934000 4.586683 7.474168 3.458851 2.466667 2.629910 5.162594 9.339791 8.571070 3.620759 3.070218 1.847476 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0943,-2.1422,.5267;-3.1735,1.1038,.6842;.5783,-3.4533,-1.2492;1.0531,-.1418,-1.8041;-.6227,-.2318,-.2584;.4345,1.8219,-.8065;-.1054,3.9748,-.6302;-.9015,-1.6286,-.6385;-1.5914,-1.752,-2.0017;-.9731,.1443,1.1265;.3453,-2.5168,-.5324;.3338,.4128,-.9965;-2.9355,-1.0218,-2.0424;-2.4424,.1647,1.3596;2.4139,-2.7288,.6809;3.4618,-1.653,.4393;-3.2722,-.6059,2.1141;3.3958,-.5074,1.463;1.5919,2.5461,-1.069;-.5645,2.7554,-.5655;-4.6023,-.1127,1.8962;-4.4831,.9182,1.021;1.2414,3.8564,-.9349;4.4948,.5013,1.2846;4.3224,1.8154,1.1621;-1.5968,-2.0019,.1205;-.9188,-1.377,-2.7751;-1.725,-2.8176,-2.2002;-.5305,1.1125,1.3539;-.5214,-.5851,1.805;-3.4121,-1.1527,-3.0166;-3.6212,-1.4032,-1.2787;-2.8145,.0495,-1.8682;2.5156,-3.5611,-.0151;2.4541,-3.1081,1.7051;3.334,-1.259,-.5734;4.4485,-2.1298,.4802;-2.9721,-1.4248,2.7491;3.4696,-.9392,2.4714;2.4206,-.0148,1.4042;2.5132,2.0479,-1.3134;-1.5851,2.4651,-.3767;-5.5177,-.4797,2.3318;-5.1879,1.5903,.5615;1.8707,4.7259,-1.0404;5.5063,.0964,1.2612;5.1635,2.4898,1.0441;3.3345,2.2649,1.1756; 0.2702202 0.1860099 0.1433551 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= 688 RedAO= T EigKep= 3.08D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.63D-07 NBFU= 687 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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26301831199 -1165.26301831 1 1.160508750184e+03 -7.418125654545e+03 2.741581211121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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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1.15911 1.17025 1.17753 1.18860 1.19075 1.20245 1.21335 1.21449 1.21748 1.22251 1.22797 1.23129 1.24625 1.25529 1.26099 1.26678 1.27747 1.28411 1.29217 1.29918 1.31874 1.34369 1.35169 1.35856 1.36699 1.37224 1.38249 1.39692 1.40450 1.41305 1.41445 1.42365 1.43478 1.44582 1.45754 1.46991 1.47763 1.48314 1.49006 1.50005 1.50997 1.52156 1.52710 1.52960 1.53750 1.54794 1.55252 1.56172 1.56330 1.57383 1.57614 1.58434 1.59086 1.59907 1.60437 1.61162 1.61712 1.62491 1.63498 1.64064 1.64439 1.64812 1.65540 1.66007 1.66059 1.67168 1.67484 1.67620 1.68063 1.68951 1.69990 1.70853 1.71345 1.71792 1.72615 1.72959 1.73916 1.74309 1.74564 1.74982 1.75906 1.76434 1.76759 1.77086 1.78606 1.78782 1.79798 1.80172 1.81353 1.81530 1.82868 1.83252 1.83825 1.84700 1.85711 1.86629 1.87340 1.88328 1.90434 1.90721 1.90921 1.91424 1.92220 1.92391 1.93108 1.94322 1.95494 1.97455 1.97912 1.98291 1.99770 1.99898 2.00515 2.01552 2.03557 2.04171 2.05192 2.05309 2.06318 2.08656 2.09247 2.10782 2.11057 2.12017 2.13768 2.15035 2.15862 2.17405 2.18198 2.19097 2.20224 2.21069 2.22153 2.23151 2.23593 2.24753 2.25240 2.26915 2.27267 2.27525 2.29971 2.30779 2.32366 2.34301 2.35500 2.36550 2.37530 2.38487 2.38951 2.39497 2.40552 2.42836 2.45225 2.46030 2.46704 2.47020 2.48453 2.49325 2.50035 2.51734 2.52526 2.54779 2.55267 2.55995 2.56617 2.57209 2.58603 2.59223 2.59881 2.60587 2.61161 2.61615 2.62766 2.63695 2.64013 2.65082 2.66117 2.67000 2.67750 2.68247 2.68791 2.69692 2.70643 2.71420 2.72181 2.72613 2.73829 2.74868 2.75200 2.75914 2.76210 2.76611 2.77099 2.79212 2.79604 2.80102 2.80692 2.81104 2.82392 2.83059 2.83415 2.85020 2.85572 2.86241 2.87519 2.88591 2.89387 2.89946 2.90750 2.91687 2.92861 2.93841 2.94563 2.95134 2.96611 2.98231 2.98398 2.99113 3.00191 3.01140 3.01861 3.02028 3.04257 3.04607 3.07032 3.07935 3.09009 3.09761 3.11177 3.13301 3.14277 3.16108 3.17559 3.19448 3.21155 3.21774 3.22862 3.23893 3.24933 3.28498 3.30966 3.35949 3.37213 3.38747 3.41881 3.43299 3.44586 3.46126 3.51120 3.53166 3.55505 3.55980 3.58205 3.58794 3.62174 3.64154 3.65228 3.67612 3.71327 3.73647 3.75444 3.77840 3.81271 3.81786 3.82833 3.83648 3.84240 3.84885 3.85267 3.86435 3.95070 3.97324 3.98245 4.01268 4.02776 4.02952 4.04551 4.07073 4.07783 4.11507 4.13241 4.14632 4.15981 4.21917 4.26346 4.26940 4.34252 4.37721 4.42975 4.50736 4.75537 4.80805 4.85576 5.02099 5.09710 5.11024 5.16748 5.17543 5.25856 5.26866 5.32487 5.41344 5.49107 5.65559 5.80790 5.84556 5.90124 23.70476 23.75501 23.80184 23.82170 23.83456 23.84384 23.88212 23.89739 23.91152 23.91895 23.94112 23.95402 23.95953 24.03304 24.14787 24.18480 24.20433 24.27212 35.50986 35.57051 35.68227 49.91242 49.92211 50.04511 50.04831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N 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 H H H H H -0.019717 -0.006740 -0.218239 -0.180993 0.533153 0.138699 -0.113912 0.031691 -0.271745 -0.118147 -0.282279 -0.584080 -0.475163 0.220976 -0.457946 -0.225425 -0.558692 -0.028563 0.052987 -0.082109 -0.197868 -0.043607 -0.261107 -0.045818 -0.433212 0.173343 0.198768 0.164518 0.190740 0.191786 0.149094 0.139941 0.141948 0.195210 0.164362 0.191060 0.148780 0.126022 0.153193 0.124515 0.171574 0.188906 0.137136 0.143605 0.132307 0.121456 0.132658 0.146931 -0.00000 -1.4776 -2.0135 3.7973 4.5450 -128.1462 -168.2238 -154.2657 3.3174 0.6571 -9.0318 22.0657 -18.0119 -4.0538 3.3174 0.6571 -9.0318 -38.8288 -54.6619 -1.2048 26.9209 -10.0838 14.1787 -21.9216 -17.0343 26.5753 -11.2560 -5552.1897 -4091.2474 -1648.8215 -147.0535 -118.6835 105.4751 -73.5062 -6.5094 -26.3765 -1498.1925 -1307.1607 -912.9777 -72.3934 -5.6370 13.5493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA PAULAPLA 2022-01-10T00:00:00.000 0 Wavefunction pefurazoate CONF151 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2630183 RMSD=7.556e-09 Dipole=-1.2379121,-0.8864217,0.9376696 Quadrupole=11.3198036,0.0197793,-11.3395829,-9.3654545,-4.0556976,-6.9038451 PG=C01 [X(C18H23N3O4)] 0 -0.2818982769 -2.3794169011 -0.6379515082 0 -2.2511813772 2.2295973583 1.2736984132 0 -0.9402965306 -2.2684238097 -2.8043046985 0 1.2419920523 0.0735408841 -1.6853876221 0 -0.5687429338 0.2710554709 -0.3113845795 0 1.4685448142 1.3898174019 0.172127491 0 2.0520825718 3.15047709 1.403796884 0 -1.4072836298 -0.4095684891 -1.3146970675 0 -1.7163018758 0.4687211064 -2.5323771136 0 -1.0047706809 0.1386384995 1.0937495239 0 -0.83842069 -1.7784505971 -1.7113563019 0 0.7265712625 0.5202519099 -0.6794062762 0 -2.4607555715 1.7503393456 -2.1520058409 0 -2.2735974057 0.8647490252 1.3701446941 0 0.4867101639 -3.593673494 -0.848077383 0 1.954390273 -3.3000843267 -0.5764652317 0 -3.5302226695 0.4485207488 1.6852686315 0 2.2260323839 -2.8847622604 0.8790061036 0 2.8568114549 1.3806265011 0.248469303 0 1.0453619744 2.505046324 0.882389123 0 -4.338950161 1.6291606869 1.7945291472 0 -3.5149146051 2.6757063084 1.5325201414 0 3.1872177281 2.4528005156 1.0223976147 0 3.6874661961 -2.6946083391 1.1705485394 0 4.2297899733 -1.6078652811 1.7152147266 0 -2.3546453538 -0.6181678465 -0.8068339243 0 -0.7835244769 0.6972441794 -3.0509865459 0 -2.3121399917 -0.1335719077 -3.2215011527 0 -0.2072707689 0.4882341985 1.7470333042 0 -1.1557555916 -0.9233996941 1.3076186904 0 -2.6892138415 2.3385194136 -3.043818909 0 -3.4052291471 1.5286647479 -1.6443524679 0 -1.8667270938 2.3741071461 -1.4806874877 0 0.3226499278 -3.9455935016 -1.866196245 0 0.085071415 -4.3266399111 -0.1439044959 0 2.2876114813 -2.5131011845 -1.2595598882 0 2.5278305437 -4.2033917322 -0.8169785253 0 -3.8417283125 -0.5749619754 1.8238762501 0 1.8299424237 -3.6670895342 1.5421888656 0 1.6743860248 -1.9688988705 1.1112113256 0 3.4334455634 0.6206817574 -0.2481393905 0 0.0054654385 2.7803512655 0.9484994101 0 -5.3887616727 1.685597655 2.0333827502 0 -3.6557219791 3.7425084654 1.4921575898 0 4.1706864188 2.7717248238 1.3294756485 0 4.332936816 -3.5325287455 0.9081563567 0 5.2951002226 -1.5399637996 1.9066122812 0 3.6286222567 -0.7468055055 1.989786063 Gaussian 16 10-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=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 0 0 322.2102999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2819,-2.3794,-.638;-2.2512,2.2296,1.2737;-.9403,-2.2684,-2.8043;1.242,.0735,-1.6854;-.5687,.2711,-.3114;1.4685,1.3898,.1721;2.0521,3.1505,1.4038;-1.4073,-.4096,-1.3147;-1.7163,.4687,-2.5324;-1.0048,.1386,1.0938;-.8384,-1.7785,-1.7114;.7266,.5203,-.6794;-2.4608,1.7503,-2.152;-2.2736,.8647,1.3701;.4867,-3.5937,-.8481;1.9544,-3.3001,-.5765;-3.5302,.4485,1.6853;2.226,-2.8848,.879;2.8568,1.3806,.2485;1.0454,2.505,.8824;-4.3389,1.6292,1.7945;-3.5149,2.6757,1.5325;3.1872,2.4528,1.0224;3.6875,-2.6946,1.1705;4.2298,-1.6079,1.7152;-2.3546,-.6182,-.8068;-.7835,.6972,-3.051;-2.3121,-.1336,-3.2215;-.2073,.4882,1.747;-1.1558,-.9234,1.3076;-2.6892,2.3385,-3.0438;-3.4052,1.5287,-1.6444;-1.8667,2.3741,-1.4807;.3226,-3.9456,-1.8662;.0851,-4.3266,-.1439;2.2876,-2.5131,-1.2596;2.5278,-4.2034,-.817;-3.8417,-.575,1.8239;1.8299,-3.6671,1.5422;1.6744,-1.9689,1.1112;3.4334,.6207,-.2481;.0055,2.7804,.9485;-5.3888,1.6856,2.0334;-3.6557,3.7425,1.4922;4.1707,2.7717,1.3295;4.3329,-3.5325,.9082;5.2951,-1.54,1.9066;3.6286,-.7468,1.9898; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF151/opt-b #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 pefurazoate CONF151 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 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 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 713 A 688 A 688 1084 713 92 92 2350.8320179109 48 48 48 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 -0.0593429834 0.000000 5.364279 0.000000 2.266913 6.211338 0.000000 3.071867 5.060339 3.391041 0.000000 2.685876 3.029682 3.577940 2.281591 0.000000 4.234077 3.969263 5.295696 2.287853 2.374016 0.000000 6.340026 4.402616 7.485114 4.434732 4.254603 2.226533 0.000000 2.367442 3.791721 2.427417 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8.291093 7.938270 2.455634 2.536788 1.763708 0.000000 4.689248 3.270793 5.718932 6.211256 3.998439 5.898104 6.985154 3.975490 4.958191 3.015069 4.792297 5.323089 4.808508 2.176620 5.915009 6.839804 1.078779 6.560920 7.153787 5.852905 2.259701 3.280021 7.695180 7.849109 8.138065 3.022237 5.893675 5.290586 3.787555 2.757241 5.788879 4.079753 4.849513 6.505370 5.776418 7.129710 7.791720 0.000000 3.297118 7.176251 5.340646 4.975465 4.969750 5.251665 6.822588 5.408593 6.803151 4.766578 4.612231 4.866903 7.836179 6.116061 2.742815 2.153805 6.759444 1.099425 5.311083 6.256689 8.134444 8.294495 6.290106 2.129373 3.166956 5.685473 6.853822 7.234317 4.632377 4.061681 8.804634 8.034733 7.700598 3.737189 2.514457 3.064465 2.518003 6.465945 0.000000 2.656152 5.750118 4.717790 3.489913 3.474594 3.493598 5.141621 4.220572 5.542066 3.408797 3.783828 3.209445 6.448311 4.866537 2.808786 2.167651 5.767271 1.094093 3.655376 4.523739 7.040822 6.977012 4.674182 2.140716 2.650520 4.662238 5.520284 6.167107 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5.362151 2.767558 4.182617 9.646668 7.888064 0.000000 5.001682 8.757073 6.571706 5.411483 6.323053 5.742471 7.078879 6.902470 8.027488 6.480975 6.056532 5.652544 9.133868 7.949577 4.228659 2.813470 8.847708 2.204427 5.172352 6.874673 10.130662 10.026005 6.095071 1.089767 2.089572 7.493894 7.729422 8.530183 6.122396 6.090392 9.969850 9.592194 8.889924 4.893879 4.447674 3.149854 2.585451 8.741333 2.585553 3.090965 4.404005 7.653828 11.090825 10.820624 6.320399 0.000000 6.187277 8.459110 7.848794 5.650977 6.525638 5.121970 5.724528 7.521740 8.538103 6.570146 7.125072 5.639454 9.351565 7.959625 5.909878 4.519297 9.049276 3.504802 4.150246 5.955788 10.142526 9.773852 4.600779 2.111748 1.084495 8.168911 8.156750 9.281465 5.866442 6.507879 10.163595 9.885422 8.836601 6.689275 6.254165 4.473995 4.708458 9.188020 4.082253 3.731785 3.574507 6.896618 11.160879 10.401611 4.493112 2.427548 0.000000 4.986241 6.629015 6.795119 4.458237 4.893802 3.540477 4.244723 6.032718 7.106031 4.801585 5.892132 4.141488 7.776291 6.149574 5.101935 3.988475 7.264337 2.787822 2.855493 4.298151 8.316583 7.934280 3.371670 2.113894 1.085457 6.605840 6.852861 7.926300 4.037119 4.835991 8.647049 8.237706 7.209934 6.002524 5.470338 3.934000 4.586683 7.474168 3.458851 2.466667 2.629910 5.162594 9.339791 8.571070 3.620759 3.070218 1.847476 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0943,-2.1422,.5267;-3.1735,1.1038,.6842;.5783,-3.4533,-1.2492;1.0531,-.1418,-1.8041;-.6227,-.2318,-.2584;.4345,1.8219,-.8065;-.1054,3.9748,-.6302;-.9015,-1.6286,-.6385;-1.5914,-1.752,-2.0017;-.9731,.1443,1.1265;.3453,-2.5168,-.5324;.3338,.4128,-.9965;-2.9355,-1.0218,-2.0424;-2.4424,.1647,1.3596;2.4139,-2.7288,.6809;3.4618,-1.653,.4393;-3.2722,-.6059,2.1141;3.3958,-.5074,1.463;1.5919,2.5461,-1.069;-.5645,2.7554,-.5655;-4.6023,-.1127,1.8962;-4.4831,.9182,1.021;1.2414,3.8564,-.9349;4.4948,.5013,1.2846;4.3224,1.8154,1.1621;-1.5968,-2.0019,.1205;-.9188,-1.377,-2.7751;-1.725,-2.8176,-2.2002;-.5305,1.1125,1.3539;-.5214,-.5851,1.805;-3.4121,-1.1527,-3.0166;-3.6212,-1.4032,-1.2787;-2.8145,.0495,-1.8682;2.5156,-3.5611,-.0151;2.4541,-3.1081,1.7051;3.334,-1.259,-.5734;4.4485,-2.1298,.4802;-2.9721,-1.4248,2.7491;3.4696,-.9392,2.4714;2.4206,-.0148,1.4042;2.5132,2.0479,-1.3134;-1.5851,2.4651,-.3767;-5.5177,-.4797,2.3318;-5.1879,1.5903,.5615;1.8707,4.7259,-1.0404;5.5063,.0964,1.2612;5.1635,2.4898,1.0441;3.3345,2.2649,1.1756; 0.2702202 0.1860099 0.1433551 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= 688 RedAO= T EigKep= 3.08D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.63D-07 NBFU= 687 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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26301831199 -1165.26301831192 0.000000000074 -1165.26301831 2 1.160508752348e+03 -7.418125671553e+03 2.741581225965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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 4.9854 248.70 0.0328 0.000 92 93 0.68364 -1165.07980890 2 Singlet-A 5.2233 237.37 0.0074 0.000 83 93 0.10092 88 93 -0.37384 91 93 0.55973 92 93 0.10943 3 Singlet-A 5.3688 230.93 0.0090 0.000 88 93 -0.32061 91 93 -0.28256 92 94 0.54040 4 Singlet-A 5.3736 230.73 0.0135 0.000 88 93 0.44219 91 93 0.29841 92 94 0.43558 5 Singlet-A 5.6236 220.47 0.0201 0.000 89 93 0.43322 89 94 0.22194 89 95 0.22009 89 96 0.19616 89 97 -0.19997 90 93 -0.12492 91 94 -0.12480 92 95 0.13571 6 Singlet-A 5.6679 218.75 0.0191 0.000 89 94 0.10171 90 93 0.65461 91 94 -0.13348 7 Singlet-A 5.7170 216.87 0.1108 0.000 89 93 0.49115 89 94 -0.20787 89 95 -0.11840 89 96 -0.10799 90 93 0.19803 91 94 0.29023 92 96 -0.11034 8 Singlet-A 5.7945 213.97 0.0200 0.000 89 93 -0.15133 89 94 -0.19651 91 94 0.30844 91 95 -0.27785 92 95 0.45137 9 Singlet-A 5.8252 212.84 0.0615 0.000 89 95 0.19224 89 96 0.15066 89 97 -0.14600 91 94 0.38051 91 95 0.23078 92 95 -0.28404 92 96 0.25382 10 Singlet-A 5.8635 211.45 0.0035 0.000 87 93 0.20898 91 95 -0.22107 92 96 0.54361 92 97 0.21459 PT21995.600S 2022-01-10T17:31:50.000 -19.21305 -19.17555 -19.12147 -19.12016 -14.39011 -14.37270 -14.30783 -10.33195 -10.31289 -10.25093 -10.24675 -10.24468 -10.24006 -10.23673 -10.23597 -10.20871 -10.19730 -10.19463 -10.19460 -10.18215 -10.18176 -10.18158 -10.17623 -10.16755 -10.16448 -1.13813 -1.11804 -1.09162 -1.03499 -1.02456 -0.97243 -0.89552 -0.82970 -0.82474 -0.81556 -0.79646 -0.77586 -0.76089 -0.73137 -0.72152 -0.69881 -0.66152 -0.63812 -0.63105 -0.62216 -0.60414 -0.58629 -0.58298 -0.57536 -0.56829 -0.56246 -0.55072 -0.52059 -0.50777 -0.50711 -0.49182 -0.48817 -0.47510 -0.47352 -0.46936 -0.46553 -0.45551 -0.45269 -0.44925 -0.44260 -0.44084 -0.43493 -0.42751 -0.42426 -0.42327 -0.41724 -0.40908 -0.40448 -0.39836 -0.39518 -0.38720 -0.36823 -0.36224 -0.35820 -0.35500 -0.34952 -0.34592 -0.31750 -0.31405 -0.30845 -0.30636 -0.29377 -0.27978 -0.27271 -0.26935 -0.25617 -0.24644 -0.03916 -0.02902 -0.01240 -0.00931 -0.00396 0.00234 0.00442 0.00830 0.01417 0.01818 0.02292 0.02556 0.02651 0.03016 0.03274 0.03778 0.03854 0.04229 0.04606 0.04837 0.04897 0.05377 0.05640 0.06121 0.06703 0.06833 0.07552 0.07633 0.07888 0.08168 0.08450 0.08635 0.08879 0.09134 0.09532 0.10060 0.10205 0.10672 0.10954 0.11503 0.11746 0.12184 0.12340 0.12691 0.13242 0.13493 0.13718 0.14048 0.14210 0.14522 0.14639 0.15041 0.15172 0.15464 0.15665 0.15988 0.16237 0.16632 0.16792 0.16938 0.17185 0.17255 0.17572 0.17703 0.17980 0.18231 0.18459 0.18620 0.18833 0.18970 0.19225 0.19663 0.19745 0.20009 0.20214 0.20516 0.20599 0.20810 0.21173 0.21357 0.21662 0.21702 0.21952 0.22105 0.22269 0.22640 0.23032 0.23044 0.23235 0.23619 0.24152 0.24208 0.24418 0.25011 0.25209 0.25428 0.25819 0.25909 0.26037 0.26696 0.26839 0.26961 0.27477 0.27908 0.28253 0.28353 0.28815 0.29068 0.29263 0.29813 0.30130 0.30344 0.30884 0.31092 0.31156 0.31893 0.32077 0.33005 0.33268 0.33540 0.33754 0.34133 0.34546 0.34874 0.35765 0.35797 0.36127 0.36758 0.37086 0.37622 0.38081 0.38243 0.38896 0.39245 0.39882 0.40093 0.40381 0.40724 0.41270 0.41422 0.41680 0.42290 0.42643 0.43011 0.43730 0.44315 0.44786 0.45066 0.46154 0.46332 0.46573 0.47291 0.47938 0.48394 0.49110 0.49600 0.50217 0.50824 0.51959 0.52871 0.53283 0.53895 0.54306 0.55241 0.55726 0.55874 0.56159 0.57295 0.57919 0.58268 0.59056 0.59747 0.60165 0.60625 0.60843 0.61222 0.61460 0.62695 0.63036 0.63157 0.63880 0.64182 0.64922 0.65029 0.65561 0.66279 0.66904 0.67329 0.67601 0.67842 0.68587 0.68953 0.69341 0.69766 0.69822 0.70159 0.70703 0.71031 0.71422 0.71673 0.72321 0.72467 0.73043 0.73307 0.73408 0.73996 0.74171 0.74723 0.75745 0.75912 0.76555 0.76886 0.77320 0.77735 0.78599 0.79163 0.80078 0.80298 0.80987 0.81469 0.81795 0.81942 0.82506 0.82899 0.84231 0.84839 0.85645 0.85916 0.86518 0.87915 0.89289 0.90429 0.90930 0.91137 0.91722 0.93072 0.94056 0.95014 0.95168 0.96131 0.96673 0.98170 0.99492 1.00168 1.00982 1.01398 1.02955 1.03445 1.04685 1.05015 1.05542 1.05996 1.06710 1.08066 1.08438 1.09123 1.10371 1.10736 1.11635 1.12898 1.13315 1.14059 1.15284 1.15911 1.17025 1.17753 1.18860 1.19075 1.20245 1.21335 1.21449 1.21748 1.22251 1.22797 1.23129 1.24625 1.25529 1.26099 1.26678 1.27747 1.28411 1.29217 1.29918 1.31874 1.34369 1.35169 1.35856 1.36699 1.37224 1.38249 1.39692 1.40450 1.41305 1.41445 1.42365 1.43478 1.44582 1.45754 1.46991 1.47763 1.48314 1.49006 1.50005 1.50997 1.52156 1.52710 1.52960 1.53750 1.54794 1.55252 1.56172 1.56330 1.57383 1.57614 1.58434 1.59086 1.59907 1.60437 1.61162 1.61712 1.62491 1.63498 1.64064 1.64439 1.64812 1.65540 1.66007 1.66059 1.67168 1.67484 1.67620 1.68063 1.68951 1.69990 1.70853 1.71345 1.71792 1.72615 1.72959 1.73916 1.74309 1.74564 1.74982 1.75906 1.76434 1.76759 1.77086 1.78606 1.78782 1.79798 1.80172 1.81353 1.81530 1.82868 1.83252 1.83825 1.84700 1.85711 1.86629 1.87340 1.88328 1.90434 1.90721 1.90921 1.91424 1.92220 1.92391 1.93108 1.94322 1.95494 1.97455 1.97912 1.98291 1.99770 1.99898 2.00515 2.01552 2.03557 2.04171 2.05192 2.05309 2.06318 2.08656 2.09247 2.10782 2.11057 2.12017 2.13768 2.15035 2.15862 2.17405 2.18198 2.19097 2.20224 2.21069 2.22153 2.23151 2.23593 2.24753 2.25240 2.26915 2.27267 2.27525 2.29971 2.30779 2.32366 2.34301 2.35500 2.36550 2.37530 2.38487 2.38951 2.39497 2.40552 2.42836 2.45225 2.46030 2.46704 2.47020 2.48453 2.49325 2.50035 2.51734 2.52526 2.54779 2.55267 2.55995 2.56617 2.57209 2.58603 2.59223 2.59881 2.60587 2.61161 2.61615 2.62766 2.63695 2.64013 2.65082 2.66117 2.67000 2.67750 2.68247 2.68791 2.69692 2.70643 2.71420 2.72181 2.72613 2.73829 2.74868 2.75200 2.75914 2.76210 2.76611 2.77099 2.79212 2.79604 2.80102 2.80692 2.81104 2.82392 2.83059 2.83415 2.85020 2.85572 2.86241 2.87519 2.88591 2.89387 2.89946 2.90750 2.91687 2.92861 2.93841 2.94563 2.95134 2.96611 2.98231 2.98398 2.99113 3.00191 3.01140 3.01861 3.02028 3.04257 3.04607 3.07032 3.07935 3.09009 3.09761 3.11177 3.13301 3.14277 3.16108 3.17559 3.19448 3.21155 3.21774 3.22862 3.23893 3.24933 3.28498 3.30966 3.35949 3.37213 3.38747 3.41881 3.43299 3.44586 3.46126 3.51120 3.53166 3.55505 3.55980 3.58205 3.58794 3.62174 3.64154 3.65228 3.67612 3.71327 3.73647 3.75444 3.77840 3.81271 3.81786 3.82833 3.83648 3.84240 3.84885 3.85267 3.86435 3.95070 3.97324 3.98245 4.01268 4.02776 4.02952 4.04551 4.07073 4.07783 4.11507 4.13241 4.14632 4.15981 4.21917 4.26346 4.26940 4.34252 4.37721 4.42975 4.50736 4.75537 4.80805 4.85576 5.02099 5.09710 5.11024 5.16748 5.17543 5.25856 5.26866 5.32487 5.41344 5.49107 5.65559 5.80790 5.84556 5.90124 23.70476 23.75501 23.80184 23.82170 23.83456 23.84384 23.88212 23.89739 23.91152 23.91895 23.94112 23.95402 23.95953 24.03304 24.14787 24.18480 24.20433 24.27212 35.50986 35.57051 35.68227 49.91242 49.92211 50.04511 50.04831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N 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 H H H H H -0.019717 -0.006739 -0.218239 -0.180994 0.533153 0.138699 -0.113912 0.031691 -0.271745 -0.118146 -0.282279 -0.584079 -0.475163 0.220976 -0.457946 -0.225425 -0.558692 -0.028563 0.052987 -0.082109 -0.197869 -0.043607 -0.261107 -0.045818 -0.433212 0.173343 0.198768 0.164518 0.190740 0.191786 0.149094 0.139941 0.141948 0.195210 0.164362 0.191060 0.148780 0.126022 0.153193 0.124515 0.171574 0.188906 0.137136 0.143605 0.132307 0.121456 0.132658 0.146931 -0.00000 -1.4776 -2.0135 3.7973 4.5450 -128.1463 -168.2239 -154.2657 3.3174 0.6571 -9.0318 22.0657 -18.0119 -4.0538 3.3174 0.6571 -9.0318 -38.8288 -54.6621 -1.2048 26.9209 -10.0838 14.1787 -21.9216 -17.0343 26.5754 -11.2560 -5552.1903 -4091.2488 -1648.8216 -147.0535 -118.6834 105.4750 -73.5061 -6.5093 -26.3765 -1498.1926 -1307.1608 -912.9778 -72.3934 -5.6370 13.5493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA PAULAPLA 2022-01-10T00:00:00.000 0 Electronic spectrum pefurazoateCONF151 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2630183 RMSD=5.310e-09 PG=C01 [X(C18H23N3O4)] 0 -0.2818982769 -2.3794169011 -0.6379515082 0 -2.2511813772 2.2295973583 1.2736984132 0 -0.9402965306 -2.2684238097 -2.8043046985 0 1.2419920523 0.0735408841 -1.6853876221 0 -0.5687429338 0.2710554709 -0.3113845795 0 1.4685448142 1.3898174019 0.172127491 0 2.0520825718 3.15047709 1.403796884 0 -1.4072836298 -0.4095684891 -1.3146970675 0 -1.7163018758 0.4687211064 -2.5323771136 0 -1.0047706809 0.1386384995 1.0937495239 0 -0.83842069 -1.7784505971 -1.7113563019 0 0.7265712625 0.5202519099 -0.6794062762 0 -2.4607555715 1.7503393456 -2.1520058409 0 -2.2735974057 0.8647490252 1.3701446941 0 0.4867101639 -3.593673494 -0.848077383 0 1.954390273 -3.3000843267 -0.5764652317 0 -3.5302226695 0.4485207488 1.6852686315 0 2.2260323839 -2.8847622604 0.8790061036 0 2.8568114549 1.3806265011 0.248469303 0 1.0453619744 2.505046324 0.882389123 0 -4.338950161 1.6291606869 1.7945291472 0 -3.5149146051 2.6757063084 1.5325201414 0 3.1872177281 2.4528005156 1.0223976147 0 3.6874661961 -2.6946083391 1.1705485394 0 4.2297899733 -1.6078652811 1.7152147266 0 -2.3546453538 -0.6181678465 -0.8068339243 0 -0.7835244769 0.6972441794 -3.0509865459 0 -2.3121399917 -0.1335719077 -3.2215011527 0 -0.2072707689 0.4882341985 1.7470333042 0 -1.1557555916 -0.9233996941 1.3076186904 0 -2.6892138415 2.3385194136 -3.043818909 0 -3.4052291471 1.5286647479 -1.6443524679 0 -1.8667270938 2.3741071461 -1.4806874877 0 0.3226499278 -3.9455935016 -1.866196245 0 0.085071415 -4.3266399111 -0.1439044959 0 2.2876114813 -2.5131011845 -1.2595598882 0 2.5278305437 -4.2033917322 -0.8169785253 0 -3.8417283125 -0.5749619754 1.8238762501 0 1.8299424237 -3.6670895342 1.5421888656 0 1.6743860248 -1.9688988705 1.1112113256 0 3.4334455634 0.6206817574 -0.2481393905 0 0.0054654385 2.7803512655 0.9484994101 0 -5.3887616727 1.685597655 2.0333827502 0 -3.6557219791 3.7425084654 1.4921575898 0 4.1706864188 2.7717248238 1.3294756485 0 4.332936816 -3.5325287455 0.9081563567 0 5.2951002226 -1.5399637996 1.9066122812 0 3.6286222567 -0.7468055055 1.989786063 Gaussian 16 10-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=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 0 0 322.2102999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2819,-2.3794,-.638;-2.2512,2.2296,1.2737;-.9403,-2.2684,-2.8043;1.242,.0735,-1.6854;-.5687,.2711,-.3114;1.4685,1.3898,.1721;2.0521,3.1505,1.4038;-1.4073,-.4096,-1.3147;-1.7163,.4687,-2.5324;-1.0048,.1386,1.0938;-.8384,-1.7785,-1.7114;.7266,.5203,-.6794;-2.4608,1.7503,-2.152;-2.2736,.8647,1.3701;.4867,-3.5937,-.8481;1.9544,-3.3001,-.5765;-3.5302,.4485,1.6853;2.226,-2.8848,.879;2.8568,1.3806,.2485;1.0454,2.505,.8824;-4.3389,1.6292,1.7945;-3.5149,2.6757,1.5325;3.1872,2.4528,1.0224;3.6875,-2.6946,1.1705;4.2298,-1.6079,1.7152;-2.3546,-.6182,-.8068;-.7835,.6972,-3.051;-2.3121,-.1336,-3.2215;-.2073,.4882,1.747;-1.1558,-.9234,1.3076;-2.6892,2.3385,-3.0438;-3.4052,1.5287,-1.6444;-1.8667,2.3741,-1.4807;.3226,-3.9456,-1.8662;.0851,-4.3266,-.1439;2.2876,-2.5131,-1.2596;2.5278,-4.2034,-.817;-3.8417,-.575,1.8239;1.8299,-3.6671,1.5422;1.6744,-1.9689,1.1112;3.4334,.6207,-.2481;.0055,2.7804,.9485;-5.3888,1.6856,2.0334;-3.6557,3.7425,1.4922;4.1707,2.7717,1.3295;4.3329,-3.5325,.9082;5.2951,-1.54,1.9066;3.6286,-.7468,1.9898; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF151/opt-b #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 pefurazoate CONF151 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 47 48 16 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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5.892132 4.141488 7.776291 6.149574 5.101935 3.988475 7.264337 2.787822 2.855493 4.298151 8.316583 7.934280 3.371670 2.113894 1.085457 6.605840 6.852861 7.926300 4.037119 4.835991 8.647049 8.237706 7.209934 6.002524 5.470338 3.934000 4.586683 7.474168 3.458851 2.466667 2.629910 5.162594 9.339791 8.571070 3.620759 3.070218 1.847476 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;6;7;1;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0943,-2.1422,.5267;-3.1735,1.1038,.6842;.5783,-3.4533,-1.2492;1.0531,-.1418,-1.8041;-.6227,-.2318,-.2584;.4345,1.8219,-.8065;-.1054,3.9748,-.6302;-.9015,-1.6286,-.6385;-1.5914,-1.752,-2.0017;-.9731,.1443,1.1265;.3453,-2.5168,-.5324;.3338,.4128,-.9965;-2.9355,-1.0218,-2.0424;-2.4424,.1647,1.3596;2.4139,-2.7288,.6809;3.4618,-1.653,.4393;-3.2722,-.6059,2.1141;3.3958,-.5074,1.463;1.5919,2.5461,-1.069;-.5645,2.7554,-.5655;-4.6023,-.1127,1.8962;-4.4831,.9182,1.021;1.2414,3.8564,-.9349;4.4948,.5013,1.2846;4.3224,1.8154,1.1621;-1.5968,-2.0019,.1205;-.9188,-1.377,-2.7751;-1.725,-2.8176,-2.2002;-.5305,1.1125,1.3539;-.5214,-.5851,1.805;-3.4121,-1.1527,-3.0166;-3.6212,-1.4032,-1.2787;-2.8145,.0495,-1.8682;2.5156,-3.5611,-.0151;2.4541,-3.1081,1.7051;3.334,-1.259,-.5734;4.4485,-2.1298,.4802;-2.9721,-1.4248,2.7491;3.4696,-.9392,2.4714;2.4206,-.0148,1.4042;2.5132,2.0479,-1.3134;-1.5851,2.4651,-.3767;-5.5177,-.4797,2.3318;-5.1879,1.5903,.5615;1.8707,4.7259,-1.0404;5.5063,.0964,1.2612;5.1635,2.4898,1.0441;3.3345,2.2649,1.1756; 0.2702202 0.1860099 0.1433551 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= 1182 RedAO= T EigKep= 1.76D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.02D-07 NBFU= 1181 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= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26925174789 -1165.34330711585 -0.074055367957 -1165.34325882449 0.000048291363 -1165.34360390932 -0.000345084836 -1165.34368087586 -0.000076966532 -1165.34368872630 -0.000007850441 -1165.34368927453 -0.000000548234 -1165.34368932862 -0.000000054092 -1165.34368933504 -0.000000006416 -1165.34368933588 -0.000000000839 -1165.34368933630 -0.000000000423 -1165.34368934 11 1.160154536408e+03 -7.418197965863e+03 2.741927065192e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321049424 LenY= 11319273868 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. PT17512.700S 2022-01-10T18:08:21.000 -19.21253 -19.17491 -19.11946 -19.11874 -14.38877 -14.37146 -14.30732 -10.32853 -10.30945 -10.24898 -10.24464 -10.24259 -10.23797 -10.23513 -10.23367 -10.20685 -10.19546 -10.19334 -10.19285 -10.18106 -10.18075 -10.18004 -10.17483 -10.16650 -10.16342 -1.13460 -1.11407 -1.08774 -1.03104 -1.02124 -0.96991 -0.89298 -0.82748 -0.82320 -0.81387 -0.79437 -0.77436 -0.75889 -0.73001 -0.71923 -0.69723 -0.65942 -0.63688 -0.62895 -0.62042 -0.60260 -0.58480 -0.58162 -0.57412 -0.56730 -0.56074 -0.54926 -0.51899 -0.50652 -0.50582 -0.49055 -0.48718 -0.47448 -0.47247 -0.46799 -0.46422 -0.45405 -0.45144 -0.44796 -0.44132 -0.43974 -0.43303 -0.42657 -0.42299 -0.42234 -0.41588 -0.40826 -0.40358 -0.39734 -0.39391 -0.38622 -0.36748 -0.36166 -0.35765 -0.35472 -0.34893 -0.34510 -0.31675 -0.31341 -0.30799 -0.30556 -0.29358 -0.27974 -0.27199 -0.26942 -0.25554 -0.24607 -0.03860 -0.02886 -0.01272 -0.00937 -0.00391 0.00136 0.00371 0.00726 0.01319 0.01710 0.02203 0.02484 0.02529 0.02901 0.03188 0.03682 0.03749 0.04130 0.04459 0.04696 0.04766 0.05238 0.05498 0.05985 0.06559 0.06644 0.07372 0.07471 0.07716 0.07995 0.08280 0.08475 0.08706 0.08946 0.09370 0.09855 0.10008 0.10447 0.10769 0.11306 0.11513 0.11966 0.12118 0.12412 0.12973 0.13255 0.13402 0.13714 0.13972 0.14191 0.14298 0.14759 0.14886 0.15089 0.15375 0.15663 0.15887 0.16173 0.16283 0.16517 0.16728 0.16838 0.17083 0.17235 0.17445 0.17684 0.17969 0.18217 0.18243 0.18491 0.18660 0.19125 0.19253 0.19492 0.19649 0.20001 0.20120 0.20231 0.20503 0.20709 0.21074 0.21140 0.21373 0.21431 0.21611 0.22040 0.22213 0.22384 0.22484 0.22823 0.23594 0.23726 0.23842 0.24278 0.24452 0.24714 0.25020 0.25169 0.25215 0.25905 0.26025 0.26251 0.26521 0.26867 0.27136 0.27312 0.27564 0.27991 0.28195 0.28662 0.29081 0.29091 0.29389 0.29818 0.30048 0.30684 0.30758 0.31118 0.31487 0.31832 0.32138 0.32383 0.32673 0.33169 0.33417 0.33782 0.34231 0.34420 0.34579 0.34789 0.35280 0.35472 0.36014 0.36389 0.36654 0.37065 0.37228 0.37668 0.37831 0.38251 0.38534 0.38652 0.38952 0.39125 0.39749 0.39914 0.40519 0.40534 0.40759 0.41053 0.41520 0.42149 0.42308 0.42596 0.42968 0.43277 0.43733 0.44265 0.44418 0.44891 0.45365 0.45719 0.46044 0.46185 0.46461 0.46704 0.46957 0.47663 0.47887 0.48507 0.48809 0.49179 0.49540 0.50138 0.50150 0.50498 0.51256 0.51505 0.51652 0.51872 0.52768 0.52918 0.53283 0.53370 0.53773 0.54179 0.54418 0.54707 0.54967 0.55241 0.55432 0.55638 0.56039 0.56180 0.56321 0.56880 0.57184 0.57261 0.57727 0.57877 0.58786 0.58910 0.59026 0.59358 0.59822 0.60461 0.60633 0.60785 0.61124 0.61460 0.61816 0.62063 0.62360 0.62720 0.63277 0.63562 0.64083 0.64496 0.65042 0.65119 0.65310 0.65744 0.66247 0.66510 0.66877 0.66930 0.67245 0.67753 0.67834 0.68413 0.68869 0.69337 0.69524 0.69990 0.70173 0.70489 0.70687 0.71113 0.71806 0.71962 0.72181 0.72215 0.73103 0.73253 0.73399 0.74420 0.74777 0.75160 0.75786 0.76096 0.76195 0.76663 0.77490 0.78276 0.78438 0.78833 0.79405 0.80068 0.80193 0.80530 0.81100 0.81293 0.81658 0.82101 0.82534 0.82584 0.82961 0.83651 0.83941 0.84654 0.85055 0.85308 0.85688 0.86177 0.86357 0.86736 0.87369 0.87832 0.88327 0.89056 0.89680 0.90045 0.90440 0.91483 0.91890 0.92203 0.92331 0.93114 0.93263 0.93942 0.94378 0.94932 0.95464 0.96054 0.96703 0.97120 0.97856 0.98348 0.98915 0.99523 1.00084 1.00274 1.01040 1.01231 1.02215 1.02532 1.02979 1.03563 1.03706 1.04365 1.05021 1.05070 1.05618 1.06190 1.06621 1.06909 1.07377 1.07894 1.08439 1.08617 1.09135 1.09623 1.09870 1.10148 1.10619 1.10924 1.11157 1.11296 1.11748 1.12286 1.13179 1.13354 1.13800 1.14231 1.14684 1.14987 1.15461 1.15668 1.16181 1.16675 1.17570 1.17671 1.17966 1.18473 1.18582 1.18917 1.19511 1.19520 1.20137 1.20470 1.20976 1.21689 1.22094 1.22299 1.22784 1.23460 1.23710 1.23903 1.24441 1.24844 1.25440 1.25807 1.26129 1.26799 1.26981 1.27227 1.27302 1.28239 1.28434 1.28634 1.29301 1.29709 1.29973 1.30485 1.30836 1.31469 1.32079 1.32335 1.33043 1.33438 1.33764 1.34220 1.34490 1.34740 1.35569 1.36001 1.36337 1.36623 1.37485 1.37660 1.38018 1.38385 1.38636 1.38874 1.39420 1.40404 1.40613 1.41160 1.41750 1.42258 1.42445 1.42899 1.43529 1.44050 1.44725 1.45099 1.45392 1.45853 1.46254 1.46653 1.47070 1.47441 1.48075 1.48659 1.49155 1.49573 1.49794 1.50109 1.50431 1.51270 1.51606 1.52133 1.53174 1.53535 1.53741 1.54249 1.54531 1.54794 1.55627 1.56096 1.56623 1.57542 1.58107 1.58719 1.58960 1.59663 1.60369 1.60740 1.61302 1.61961 1.62032 1.62386 1.63488 1.64532 1.64629 1.64998 1.65945 1.66786 1.66918 1.67598 1.68753 1.69049 1.69534 1.70114 1.71284 1.71989 1.72558 1.73158 1.73759 1.74382 1.75354 1.75896 1.76806 1.76937 1.77896 1.78728 1.79712 1.80619 1.81353 1.82352 1.82789 1.83881 1.84559 1.85666 1.86056 1.86872 1.88167 1.88683 1.89629 1.89888 1.90586 1.91850 1.92175 1.92424 1.92879 1.93229 1.93829 1.94394 1.94830 1.95594 1.96581 1.97600 1.97955 1.99415 2.00190 2.00428 2.01157 2.01867 2.02322 2.03526 2.04259 2.05975 2.06412 2.07239 2.07722 2.08218 2.09294 2.09639 2.10020 2.10551 2.11336 2.11725 2.12671 2.13746 2.14726 2.15479 2.15927 2.17097 2.17353 2.18794 2.19175 2.20738 2.21412 2.21570 2.22354 2.22808 2.23449 2.24736 2.25528 2.26129 2.26530 2.28090 2.29501 2.29748 2.30340 2.31441 2.31916 2.32388 2.34761 2.35300 2.36212 2.38061 2.39509 2.40492 2.40854 2.41637 2.41989 2.44194 2.45300 2.46597 2.47485 2.49358 2.50014 2.50347 2.51316 2.52359 2.53595 2.54413 2.56473 2.57735 2.58747 2.60037 2.62138 2.63145 2.64228 2.65614 2.65924 2.68347 2.69394 2.70399 2.71356 2.71658 2.73438 2.73933 2.74929 2.77093 2.77727 2.77992 2.79003 2.79655 2.80133 2.81322 2.81615 2.82040 2.82508 2.83981 2.85022 2.85446 2.86006 2.86890 2.87219 2.88028 2.88919 2.89239 2.89703 2.90627 2.91307 2.91682 2.92103 2.93387 2.94734 2.95716 2.95906 2.96533 2.96646 2.97558 2.98271 2.99216 3.00146 3.00416 3.00797 3.01282 3.02844 3.03325 3.03827 3.04046 3.04537 3.04923 3.05299 3.06015 3.07111 3.07610 3.08276 3.08506 3.09813 3.10266 3.10654 3.11405 3.12313 3.13261 3.13508 3.14248 3.14365 3.14829 3.15577 3.16503 3.16596 3.16965 3.17906 3.18583 3.18683 3.19691 3.20600 3.21338 3.21964 3.22408 3.22905 3.23201 3.23746 3.24774 3.25075 3.25731 3.25932 3.26480 3.27738 3.28254 3.28843 3.28917 3.29133 3.29851 3.30743 3.31139 3.31479 3.32381 3.33121 3.33561 3.33815 3.34475 3.35100 3.36265 3.36717 3.37292 3.37892 3.39469 3.40302 3.40738 3.41810 3.42342 3.43138 3.43333 3.44376 3.45313 3.45464 3.46483 3.47229 3.48605 3.49291 3.51331 3.52004 3.52388 3.52539 3.53420 3.53928 3.55398 3.56297 3.56834 3.57558 3.58018 3.58206 3.60027 3.60380 3.61723 3.63644 3.63679 3.64092 3.64911 3.66005 3.66832 3.67749 3.68524 3.69188 3.70525 3.71982 3.72450 3.72788 3.73097 3.74945 3.75594 3.76051 3.76831 3.78250 3.78814 3.79243 3.79808 3.80371 3.81162 3.82188 3.82796 3.83772 3.85235 3.85657 3.87374 3.87741 3.88918 3.89135 3.90706 3.91985 3.93825 3.94179 3.95278 3.95835 3.97245 3.97742 3.99012 3.99643 4.00525 4.01425 4.02961 4.03816 4.04345 4.06146 4.06803 4.07435 4.08395 4.09509 4.10293 4.11574 4.12525 4.13595 4.13985 4.15186 4.15466 4.15885 4.16304 4.17709 4.18501 4.19295 4.19988 4.21252 4.22948 4.23129 4.23772 4.24302 4.25072 4.26234 4.27004 4.28412 4.28538 4.29665 4.29831 4.30770 4.31085 4.31734 4.32171 4.33680 4.34244 4.35328 4.36603 4.36774 4.37401 4.38786 4.39185 4.39620 4.40079 4.40946 4.41346 4.42255 4.43006 4.44155 4.44821 4.46130 4.46960 4.47198 4.48176 4.48472 4.49194 4.49890 4.50788 4.50870 4.52250 4.53936 4.54483 4.54862 4.55625 4.57074 4.58420 4.59007 4.60584 4.60670 4.61631 4.62736 4.63656 4.64113 4.65090 4.66160 4.66730 4.67632 4.69386 4.70288 4.70981 4.71309 4.73122 4.73626 4.74719 4.75040 4.76423 4.76859 4.77886 4.79409 4.79996 4.81207 4.82110 4.83569 4.84355 4.85098 4.86063 4.87500 4.88894 4.90709 4.91849 4.94447 4.94868 4.95894 4.97275 5.00837 5.03811 5.06208 5.09191 5.09272 5.10053 5.13534 5.15295 5.17448 5.18908 5.20286 5.22216 5.24440 5.25849 5.29434 5.30424 5.33411 5.34599 5.36724 5.36867 5.38352 5.40225 5.40584 5.43685 5.45744 5.47269 5.48131 5.49581 5.52516 5.53092 5.53942 5.54750 5.56100 5.57657 5.58582 5.60246 5.62216 5.63656 5.64880 5.65513 5.68335 5.70137 5.72151 5.72879 5.75978 5.77007 5.78634 5.79459 5.80944 5.81889 5.82942 5.83330 5.84082 5.86072 5.86442 5.87486 5.89069 5.91949 5.92678 5.93740 5.94352 5.96391 5.98093 6.02664 6.04774 6.06600 6.10976 6.14028 6.14539 6.15081 6.31591 6.35684 6.38238 6.41821 6.42197 6.43964 6.51959 6.55541 6.57623 6.69943 6.75199 6.91505 6.93453 7.01209 7.06889 7.09540 7.10208 7.11682 7.15755 7.18662 7.19863 7.20201 7.21098 7.22091 7.23718 7.25053 7.25623 7.26217 7.26994 7.29805 7.29936 7.31873 7.33597 7.34685 7.35266 7.35840 7.36713 7.38762 7.39612 7.40324 7.41191 7.41339 7.44163 7.44494 7.45204 7.48016 7.48405 7.49499 7.51460 7.53648 7.55188 7.56261 7.58131 7.60339 7.60888 7.63336 7.64552 7.65901 7.66380 7.68647 7.69291 7.73446 7.74496 7.78067 7.79520 7.79865 7.83849 7.85582 7.86139 7.88790 7.91795 7.93816 7.97294 7.98626 8.01349 8.01575 8.04505 8.07061 8.09671 8.10468 8.12105 8.13936 8.16745 8.19003 8.20200 8.23727 8.24570 8.26337 8.27228 8.29312 8.29770 8.33327 8.35755 8.36624 8.37669 8.44105 8.46013 8.48257 8.49337 8.55308 8.63169 8.70541 8.72892 8.79257 8.88513 10.44174 10.52243 10.58963 10.60291 10.65687 10.66846 10.68050 10.81375 10.93067 11.10977 11.12188 11.21545 11.43621 11.46462 11.93681 14.41780 14.42748 14.45837 14.46580 14.48197 14.50866 14.52321 14.53253 14.58515 14.62740 14.71020 14.71789 14.81570 14.89396 14.89653 14.95637 15.11584 15.14039 15.23743 15.31292 24.12512 24.21714 24.30593 24.33203 24.47757 24.50210 24.50899 24.53067 24.54253 24.55230 24.83285 25.04192 25.10771 25.27028 25.56855 25.58898 25.59058 25.77040 36.13262 36.20592 36.35706 50.25256 50.26034 50.51615 50.53440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N 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 H H H H H -0.560560 -0.553266 -0.759193 -0.676691 0.253832 -0.681466 -0.974852 -0.495095 -0.034057 0.282495 1.002579 0.746376 -0.614676 0.143527 -0.121054 -0.298795 -0.435875 -0.135530 0.125724 0.525310 -0.333986 0.126405 0.014524 -0.061603 -0.544499 0.174121 0.196840 0.143247 0.202382 0.167414 0.137789 0.169169 0.168508 0.189307 0.160217 0.191483 0.141019 0.156346 0.153531 0.225282 0.217002 0.281433 0.166095 0.180331 0.179471 0.120169 0.152366 0.186904 -0.00000 -1.4865 -1.8966 3.7434 4.4520 -128.5841 -167.7238 -153.7472 3.1453 0.7472 -8.8526 21.4343 -17.7055 -3.7288 3.1453 0.7472 -8.8526 -37.6271 -52.6523 -1.4252 25.3887 -10.2450 13.5425 -21.2591 -16.6952 26.0000 -11.0798 -5576.5874 -4075.5833 -1644.7803 -146.8222 -115.1043 102.3627 -72.0239 -7.3980 -25.1554 -1500.5319 -1305.4049 -910.2192 -70.5124 -5.5542 12.2292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA PAULAPLA 2022-01-10T00:00:00.000 0 Single Point pefurazoate CONF151 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3436893 RMSD=3.648e-09 Dipole=-1.2127782,-0.8425339,0.9419054 Quadrupole=10.9001078,0.0884229,-10.9885307,-9.1507121,-3.9914802,-6.8631503 PG=C01 [X(C18H23N3O4)] 0 -0.2818982769 -2.3794169011 -0.6379515082 0 -2.2511813772 2.2295973583 1.2736984132 0 -0.9402965306 -2.2684238097 -2.8043046985 0 1.2419920523 0.0735408841 -1.6853876221 0 -0.5687429338 0.2710554709 -0.3113845795 0 1.4685448142 1.3898174019 0.172127491 0 2.0520825718 3.15047709 1.403796884 0 -1.4072836298 -0.4095684891 -1.3146970675 0 -1.7163018758 0.4687211064 -2.5323771136 0 -1.0047706809 0.1386384995 1.0937495239 0 -0.83842069 -1.7784505971 -1.7113563019 0 0.7265712625 0.5202519099 -0.6794062762 0 -2.4607555715 1.7503393456 -2.1520058409 0 -2.2735974057 0.8647490252 1.3701446941 0 0.4867101639 -3.593673494 -0.848077383 0 1.954390273 -3.3000843267 -0.5764652317 0 -3.5302226695 0.4485207488 1.6852686315 0 2.2260323839 -2.8847622604 0.8790061036 0 2.8568114549 1.3806265011 0.248469303 0 1.0453619744 2.505046324 0.882389123 0 -4.338950161 1.6291606869 1.7945291472 0 -3.5149146051 2.6757063084 1.5325201414 0 3.1872177281 2.4528005156 1.0223976147 0 3.6874661961 -2.6946083391 1.1705485394 0 4.2297899733 -1.6078652811 1.7152147266 0 -2.3546453538 -0.6181678465 -0.8068339243 0 -0.7835244769 0.6972441794 -3.0509865459 0 -2.3121399917 -0.1335719077 -3.2215011527 0 -0.2072707689 0.4882341985 1.7470333042 0 -1.1557555916 -0.9233996941 1.3076186904 0 -2.6892138415 2.3385194136 -3.043818909 0 -3.4052291471 1.5286647479 -1.6443524679 0 -1.8667270938 2.3741071461 -1.4806874877 0 0.3226499278 -3.9455935016 -1.866196245 0 0.085071415 -4.3266399111 -0.1439044959 0 2.2876114813 -2.5131011845 -1.2595598882 0 2.5278305437 -4.2033917322 -0.8169785253 0 -3.8417283125 -0.5749619754 1.8238762501 0 1.8299424237 -3.6670895342 1.5421888656 0 1.6743860248 -1.9688988705 1.1112113256 0 3.4334455634 0.6206817574 -0.2481393905 0 0.0054654385 2.7803512655 0.9484994101 0 -5.3887616727 1.685597655 2.0333827502 0 -3.6557219791 3.7425084654 1.4921575898 0 4.1706864188 2.7717248238 1.3294756485 0 4.332936816 -3.5325287455 0.9081563567 0 5.2951002226 -1.5399637996 1.9066122812 0 3.6286222567 -0.7468055055 1.989786063