Gaussian 16 GINC-HAMILTON31 APULGAR Optimization Bioallethrin_S CONF189 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5069,.1551,-.2092;.6277,-.7583,-1.9026;-4.6313,-1.9286,-.5246;2.7983,-1.2489,.2999;3.1546,-.0371,-.5023;1.7761,-.139,.1036;2.6488,-2.5762,-.4012;3.3622,-1.3724,1.6947;4.1011,.9964,-.0093;.6116,-.2971,-.7916;5.4261,.9363,-.1463;-1.7063,.0789,-.9779;6.3152,2.0352,.35;6.1307,-.2118,-.8021;-2.3312,-1.3115,-1.014;-2.737,.9552,-.3161;-3.8946,.3098,-.1245;-3.7602,-1.0974,-.549;-2.4234,2.3701,.006;-5.1659,.8459,.4548;-5.1028,.9144,1.9515;-5.2455,2.0231,2.6643;3.1648,-.2018,-1.5768;1.5859,.4647,.9846;3.6164,-3.0816,-.4311;1.9586,-3.228,.1381;2.2913,-2.4809,-1.4232;2.7466,-2.0383,2.3016;4.3707,-1.7892,1.6604;3.4266,-.4132,2.2067;3.6714,1.8659,.48;-1.5057,.4468,-1.9898;6.9011,2.4651,-.4661;5.7497,2.8412,.8161;7.0329,1.6592,1.0835;5.4524,-1.0011,-1.1205;6.6892,.1252,-1.679;6.8623,-.6544,-.1216;-1.8282,-1.9912,-.3226;-2.2998,-1.7769,-1.9985;-1.9906,2.8812,-.8564;-1.6848,2.4229,.8077;-3.3031,2.9214,.3303;-5.3873,1.8346,.0459;-5.9853,.1867,.1553;-4.9188,-.0271,2.4594;-5.1905,2.0141,3.7441;-5.4334,2.9826,2.197; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500991/Gau-891262.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500991/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Bioallethrin_S CONF189 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3396 1.4267 1.2031 1.2043 1.4964 1.5216 1.5085 1.5095 1.5092 1.4856 1.0871 1.4774 1.0848 1.0921 1.0918 1.0869 1.0912 1.0918 1.0892 1.3334 1.0863 1.4982 1.4982 1.5249 1.506 1.0952 1.0928 1.0894 1.0928 1.0883 1.0929 1.0928 1.518 1.0923 1.0894 1.3391 1.4846 1.476 1.4964 1.0919 1.0914 1.0876 1.4996 1.0926 1.0935 1.3258 1.0855 1.0812 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.7193 119.1443 118.2072 121.0127 115.4543 113.2365 122.4931 114.1638 119.7159 113.2726 115.3096 121.9838 114.7695 118.9455 116.6517 114.4203 109.3973 111.0002 113.1119 107.2918 107.8327 107.9935 110.6783 110.3164 112.6045 107.7934 108.0222 107.2399 124.5842 117.0174 118.3892 122.8294 111.0131 126.1563 121.5077 123.1537 115.3381 113.9519 107.9103 109.0215 105.0982 111.0694 109.6276 111.0593 112.1122 111.085 107.8618 106.5299 107.9544 112.993 110.8084 110.6465 107.9044 107.8004 106.4095 104.4695 111.3288 113.5245 109.1105 111.3581 107.039 111.9702 120.3488 127.6511 109.8542 128.1106 122.0206 126.1364 125.9049 107.9581 111.0086 110.3946 112.144 106.8116 108.5931 107.6846 111.5252 110.5794 108.3381 109.9216 109.413 106.9354 124.77 115.7594 119.4692 121.6389 121.8184 116.5397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.5473 179.0819 78.8029 -164.8951 -45.8943 -140.4316 6.844 3.8274 151.103 -1.0405 144.5427 -143.7875 1.7957 89.1286 -152.6614 -31.088 159.698 -82.0919 39.4814 -56.8022 61.4079 -177.0187 157.1602 -83.6284 36.1391 89.0605 -151.728 -31.9605 -56.5647 62.6468 -177.5858 135.0477 -8.6776 -6.3343 -150.0595 85.8937 -95.2315 158.3218 -22.8033 -61.0405 117.8343 135.1229 -45.2631 -155.0663 24.5478 -10.5696 169.0445 178.5455 -1.189 -0.3151 179.9504 -120.5129 0.232 121.1136 59.2412 179.9861 -59.1323 -2.0126 119.2207 -122.9945 178.2378 -60.5289 57.2559 125.7839 8.1555 -112.7123 7.8545 -109.7739 129.3583 -110.6207 131.7509 10.8831 -129.417 52.4234 -7.4728 174.3676 111.9687 -66.1909 174.2008 -6.0772 -66.6586 113.0634 51.2768 -129.0012 3.6867 -177.6965 -178.3193 0.2974 49.1273 -69.1227 170.7977 -128.7168 113.0332 -7.0464 -178.5919 1.6853 2.6917 -177.0311 -78.8134 43.825 160.7129 99.6521 -137.7095 -20.8216 120.6814 -58.8764 -2.3332 178.109 -119.4774 60.9648 -179.9925 0.659 -0.4499 -179.7985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1770.0629868467 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= 640 RedAO= T EigKep= 1.31D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.29D-07 NBFU= 639 Berny optimization. local minimum Step number 24 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00106 0.00121 0.00230 0.00295 0.00676 0.00766 0.00770 0.00784 0.00897 0.01042 0.01213 0.01298 0.01435 0.01685 0.01739 0.01805 0.02056 0.02167 0.02510 0.02538 0.02812 0.02900 0.03070 0.03078 0.03721 0.04234 0.04644 0.04824 0.04963 0.05126 0.05411 0.05579 0.05614 0.05661 0.05854 0.05928 0.06020 0.06580 0.07076 0.07099 0.07174 0.07334 0.07401 0.07574 0.07581 0.08333 0.09766 0.09872 0.09996 0.10673 0.12492 0.13214 0.14068 0.14805 0.15893 0.15965 0.15976 0.15985 0.15993 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16008 0.16016 0.16026 0.16050 0.16074 0.16094 0.16172 0.16411 0.18871 0.18980 0.21746 0.21918 0.21994 0.22625 0.23497 0.24134 0.24688 0.24917 0.24995 0.25032 0.25153 0.25504 0.27541 0.28683 0.29584 0.29984 0.30523 0.31108 0.31429 0.31446 0.32240 0.32486 0.32640 0.33033 0.33171 0.34143 0.34216 0.34250 0.34400 0.34447 0.34482 0.34488 0.34488 0.34507 0.34523 0.34564 0.34587 0.34634 0.34650 0.34660 0.34691 0.34815 0.34874 0.34928 0.34949 0.35088 0.35145 0.35215 0.35268 0.35362 0.35434 0.35564 0.35847 0.36075 0.38042 0.42564 0.55162 0.55980 0.60285 0.61228 0.99377 1.02506 -1.86475546e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-0.51004 2.12273 -1.01327 -0.03202 3.11516 -2.09194 1.05524 3.14108 0.00738 -0.00634 -3.14003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001680 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.333778e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.36 1.4508 1.2107 1.2135 1.5082 1.5402 1.5164 1.5171 1.5199 1.4932 1.088 1.4783 1.0836 1.095 1.0949 1.0893 1.0941 1.0945 1.091 1.3383 1.0881 1.5065 1.5067 1.5317 1.5128 1.0937 1.0963 1.0919 1.0964 1.09 1.0962 1.0962 1.5265 1.0924 1.0904 1.3464 1.4901 1.4822 1.5034 1.0959 1.0942 1.0897 1.5092 1.0933 1.096 1.3304 1.0878 1.0841 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.2635 118.7209 119.1237 120.0054 115.3556 113.6594 123.5732 113.5155 119.6104 112.2568 115.4955 121.1076 114.9818 119.369 117.3209 114.2123 109.4582 110.7144 112.2264 107.5768 108.4523 108.2752 110.3389 110.0991 112.1694 107.9149 108.5662 107.6174 125.0608 116.3759 118.5492 122.8268 110.6997 126.4716 121.6782 123.1837 115.1377 113.269 107.4551 107.6779 105.4494 111.8538 111.0791 110.7907 112.0634 110.7184 108.2071 106.5784 108.2792 112.6652 110.4122 110.5073 108.1903 108.3106 106.5288 104.3356 110.7828 113.7404 109.3032 111.0228 107.6129 111.7991 119.8332 128.3635 109.9754 128.9303 121.0818 126.0313 125.9126 108.0558 110.4874 109.6129 112.2828 106.7203 108.9727 108.5911 111.6494 110.7668 107.4615 110.0853 108.9301 107.8187 124.8233 115.3568 119.8191 121.5816 121.6255 116.7914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 0.4556 -179.0838 79.3942 -164.5537 -44.8233 -141.9283 6.526 4.079 152.5333 0.0057 144.0611 -141.8505 2.2048 88.1659 -153.4087 -32.2982 157.9323 -83.6423 37.4682 -59.6107 58.8146 179.9251 153.2126 -87.7765 32.0332 85.1203 -155.8688 -36.0591 -59.1514 59.8595 179.6692 134.8811 -10.2444 -5.2523 -150.3779 74.1829 -107.2038 147.3792 -34.0075 -73.7111 104.9021 130.1824 -49.3363 -160.2789 20.2024 -14.1271 166.3541 178.7764 -0.9839 0.1907 -179.5696 -120.5712 0.3938 121.4003 59.2073 -179.8278 -58.8213 -0.5799 120.5091 -121.8914 179.6454 -59.2656 58.3339 123.3058 5.7943 -115.57 6.0731 -111.4384 127.1972 -114.7824 127.7061 6.3418 -126.7581 53.9262 -5.6573 175.0269 115.703 -63.6128 175.056 -4.7938 -66.4181 113.7321 52.142 -127.7078 2.6484 -178.6491 -178.1086 0.5939 56.6425 -60.6918 178.5256 -122.5472 120.1184 -0.6641 -178.3589 1.4912 2.8196 -177.3304 -88.3825 34.6879 152.2273 90.1936 -146.7359 -29.1965 121.6209 -58.0584 -1.8364 178.4843 -119.8615 60.4592 179.9709 0.4235 -0.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0488104724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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4.447835 5.403274 4.979836 3.506288 2.110947 1.084145 10.278401 7.575087 10.828578 9.303572 9.988848 8.715372 10.337069 9.081972 9.801382 7.146797 13.154389 11.685195 12.521247 12.001714 13.319245 12.700961 6.562307 7.427539 5.991067 5.054336 4.298114 3.726951 4.116057 2.439172 0.000000 6.202741 8.306551 5.600021 9.392786 9.594995 8.156503 10.015159 9.677404 10.145192 7.558709 11.419449 5.770130 12.107920 12.412157 6.210343 4.305600 3.885577 5.168449 3.981984 2.779667 2.113262 1.086359 10.046505 7.567929 11.075252 9.646797 10.012846 9.278050 10.765107 9.434650 9.572379 6.439098 12.973675 11.512863 12.568481 12.061067 13.264869 12.875058 6.613700 7.102463 4.818843 4.324417 3.049738 2.452236 3.517950 3.074166 1.848592 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5833,.0472,-.3764;.6924,-1.4745,-1.4523;-4.5547,-2.2218,.3996;2.7062,-.7917,.8831;3.1361,-.1133,-.3935;1.7058,.068,.0879;2.5668,-2.3016,.8947;3.1485,-.2109,2.213;4.0554,1.0626,-.4347;.6006,-.553,-.6725;5.3761,1.0136,-.2243;-1.757,-.4842,-1.0435;6.2373,2.2466,-.3112;6.1116,-.2587,.1079;-2.2884,-1.7691,-.401;-2.8663,.5326,-.8886;-3.98,-.0177,-.3693;-3.7392,-1.4457,-.0534;-2.6426,1.9439,-1.311;-5.3069,.6278,-.0817;-5.345,1.2299,1.3016;-5.5848,2.5116,1.566;3.2022,-.7894,-1.2434;1.4519,1.0165,.5464;3.5301,-2.7549,1.1511;1.8409,-2.6177,1.651;2.2473,-2.6934,-.0702;2.4316,-.4693,2.9981;4.1222,-.6217,2.4977;3.2464,.8751,2.1758;3.6026,2.0219,-.677;-1.5022,-.6311,-2.0969;7.0116,2.1272,-1.0781;5.6542,3.1381,-.551;6.7601,2.4222,.6364;5.4502,-1.1231,.1666;6.8786,-.4654,-.6475;6.6357,-.1604,1.0657;-1.7403,-1.9996,.5154;-2.2272,-2.6426,-1.0506;-2.3434,1.9862,-2.3645;-1.8196,2.3744,-.7325;-3.528,2.563,-1.1691;-5.5369,1.3911,-.83;-6.0739,-.152,-.1513;-5.1529,.5362,2.1171;-5.6002,2.8884,2.5824;-5.7817,3.2293,.7746; 0.5816330 0.1065485 0.1000356 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= 644 644 644 644 644 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= 640 RedAO= T EigKep= 1.54D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 1.25366453e+00 1.42148277e+00 9.45051845e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002668264 0.005948596 0.011871668 0.000915945 -0.005904768 -0.013573383 -0.011164922 -0.011200450 -0.000119324 0.002325138 -0.006292048 0.002166289 0.004927229 0.003648208 -0.005534964 -0.006908408 0.004692835 0.002700232 -0.000354021 -0.003473866 -0.002454463 0.001029626 -0.000183954 0.004274556 -0.002245602 0.002618497 0.000032127 0.010657123 0.000266768 0.004813845 0.001124142 0.000617365 0.000086739 -0.007914987 0.000968902 -0.005942816 0.001375595 0.002823756 0.001440100 0.000670934 -0.003399085 -0.001551855 0.002680001 -0.004887167 -0.002661631 0.002698265 0.004547197 -0.000485047 -0.003268939 -0.001162903 -0.000001416 0.005724038 0.006643852 0.000671717 -0.000558831 0.003205752 0.000782168 -0.003156613 0.001130366 -0.002088352 -0.000565740 -0.002046456 0.001523806 -0.000641278 0.003272824 0.002875890 -0.001088002 -0.000555793 -0.000009750 -0.001022559 -0.000021272 -0.000953945 0.001996076 -0.000751973 0.000320743 -0.001488775 -0.001021991 0.001254249 -0.001363253 0.001705665 -0.001313711 -0.001415906 -0.001478275 0.000812109 0.001827352 -0.000889022 -0.000437230 0.000139430 0.001471680 0.000237194 -0.000851649 0.000699110 0.000625686 0.002394293 -0.000264739 0.000498363 0.001386904 0.000602073 -0.001984513 -0.001192024 0.001311317 0.000784726 0.001679564 -0.001226520 0.001393673 -0.001158031 -0.000870709 -0.000249294 0.001295918 0.001078086 -0.001738466 0.001631398 -0.000610907 0.001609347 0.000645520 0.000543427 0.000752240 -0.000548579 -0.000464195 -0.000655862 0.001415825 0.000412726 -0.001978535 0.002006592 -0.000781074 0.001101589 -0.001474646 0.000430113 0.000550412 0.000248386 0.001308036 -0.000311757 -0.000167611 -0.002142810 -0.000531308 0.000442921 -0.001740726 0.000396052 0.000184344 -0.000091167 0.002088172 -0.000203923 0.001514720 -0.001086070 0.013573383 0.003199096 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.625544160841 -965.625545588854 -0.000001428012 -965.625545590686 -0.000000001832 -965.625545604054 -0.000000013368 -965.625545605166 -0.000000001112 -965.625545605453 -0.000000000286 -965.625545605491 -0.000000000038 -965.625545605541 -0.000000000051 -965.625545605512 0.000000000029 -965.625545606 9 9.613743973887e+02 -5.773750880416e+03 2.083502920693e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT167839.100S 2024-10-10T03:17:16.000 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.172240 -0.223292 -0.285375 0.492200 0.248642 -0.179229 -0.533348 -0.547244 -0.483238 -0.386370 0.456394 -0.449784 -0.580882 -0.771968 -0.015735 0.447138 0.240522 -0.305644 -0.688418 -0.166378 -0.024563 -0.406944 0.176840 0.153393 0.143113 0.145001 0.171495 0.150446 0.136874 0.140782 0.106930 0.201646 0.144024 0.135943 0.142514 0.145541 0.152370 0.145843 0.198538 0.205253 0.154956 0.182447 0.151545 0.143857 0.182886 0.132880 0.131279 0.114882 -0.00000 -19.17551 -19.11681 -19.11316 -10.30864 -10.26030 -10.25065 -10.21184 -10.20683 -10.19480 -10.19271 -10.19106 -10.18656 -10.18629 -10.18553 -10.18385 -10.18368 -10.17102 -10.17100 -10.17021 -10.16953 -10.16864 -10.16469 -1.11530 -1.04641 -1.02954 -0.89325 -0.87619 -0.81774 -0.80884 -0.76970 -0.75402 -0.74290 -0.71652 -0.70194 -0.69982 -0.68779 -0.67843 -0.63464 -0.58233 -0.57260 -0.56726 -0.56085 -0.53980 -0.52439 -0.50628 -0.49417 -0.48832 -0.47821 -0.47389 -0.46307 -0.46010 -0.45606 -0.44769 -0.44508 -0.43882 -0.43574 -0.43131 -0.42791 -0.41844 -0.41109 -0.40884 -0.40221 -0.39703 -0.39430 -0.38999 -0.38795 -0.38016 -0.37667 -0.37493 -0.36942 -0.36229 -0.36108 -0.35295 -0.34469 -0.31918 -0.30137 -0.29940 -0.28941 -0.27672 -0.26644 -0.25435 -0.24476 -0.05990 -0.01451 -0.00856 -0.00722 -0.00260 0.00171 0.00971 0.01440 0.01538 0.02093 0.02463 0.03016 0.03380 0.03532 0.03680 0.04216 0.04391 0.04821 0.05019 0.05102 0.05642 0.05931 0.06177 0.06560 0.07050 0.07244 0.07473 0.07825 0.07979 0.08335 0.08744 0.09013 0.09087 0.09287 0.09902 0.10168 0.10497 0.10847 0.11201 0.11419 0.11761 0.12044 0.12493 0.12631 0.12976 0.13183 0.13647 0.13913 0.14028 0.14315 0.14998 0.15245 0.15505 0.15597 0.15959 0.16242 0.16355 0.16899 0.17223 0.17347 0.17830 0.18048 0.18247 0.18445 0.18608 0.18827 0.19146 0.19328 0.19518 0.19727 0.19910 0.20044 0.20294 0.20724 0.20865 0.21148 0.21289 0.21677 0.21845 0.22204 0.22306 0.22587 0.22705 0.23375 0.23569 0.23655 0.24113 0.24411 0.24545 0.25146 0.25287 0.25391 0.25903 0.26225 0.26882 0.26904 0.27115 0.27314 0.27907 0.27976 0.28197 0.28487 0.28703 0.29150 0.29720 0.30230 0.30384 0.30634 0.31467 0.31828 0.31998 0.32073 0.32274 0.32676 0.33128 0.33402 0.33833 0.34295 0.34787 0.34874 0.35055 0.36251 0.36520 0.37010 0.37494 0.37803 0.38040 0.38550 0.39294 0.39825 0.40614 0.40965 0.41172 0.41782 0.42586 0.42791 0.43072 0.44020 0.44502 0.44737 0.46017 0.46477 0.47238 0.48192 0.48875 0.49738 0.50445 0.50863 0.51702 0.51974 0.52494 0.52858 0.53054 0.53388 0.54161 0.55321 0.55703 0.55990 0.56606 0.57019 0.57818 0.58565 0.59192 0.59468 0.60332 0.61086 0.61235 0.61451 0.62154 0.62341 0.63224 0.63668 0.64050 0.64327 0.64555 0.64903 0.65354 0.65844 0.66169 0.66628 0.66896 0.66920 0.67625 0.67805 0.67876 0.68136 0.68759 0.69015 0.69215 0.69631 0.70143 0.70358 0.70907 0.71165 0.71554 0.71916 0.72147 0.72433 0.73048 0.73774 0.74650 0.74743 0.75413 0.76196 0.76280 0.76663 0.77370 0.77608 0.78109 0.78269 0.79734 0.80250 0.81402 0.82339 0.82820 0.83016 0.83170 0.84444 0.85567 0.86358 0.87363 0.89446 0.89758 0.90024 0.91035 0.92092 0.92403 0.93983 0.94791 0.96338 0.97715 0.98850 0.99468 1.00442 1.01072 1.01460 1.02809 1.04833 1.04977 1.06865 1.08218 1.08811 1.09209 1.10161 1.11095 1.12426 1.12997 1.13889 1.15822 1.16251 1.19029 1.20600 1.20781 1.21728 1.22744 1.24431 1.26014 1.27628 1.28046 1.28849 1.30694 1.32726 1.32843 1.33372 1.34115 1.35341 1.36012 1.36584 1.37495 1.38623 1.39276 1.39953 1.41629 1.41864 1.42368 1.42978 1.43698 1.44682 1.45164 1.45360 1.46499 1.46786 1.46963 1.47224 1.48377 1.48835 1.49192 1.50030 1.52266 1.52690 1.53458 1.53776 1.54257 1.54793 1.55568 1.56004 1.57183 1.57403 1.58091 1.58506 1.59469 1.59689 1.60545 1.61006 1.61742 1.62266 1.63794 1.64385 1.64724 1.65363 1.65967 1.66809 1.67446 1.67917 1.68129 1.68274 1.68841 1.69611 1.70318 1.71371 1.71633 1.72426 1.72845 1.73756 1.74436 1.74621 1.75919 1.76439 1.77150 1.77530 1.78456 1.79718 1.80571 1.80988 1.82672 1.83120 1.83535 1.84118 1.85275 1.86152 1.86447 1.87152 1.87686 1.89075 1.89873 1.90100 1.91153 1.92753 1.93679 1.94633 1.94981 1.96754 1.97130 1.97945 1.99678 2.01444 2.02075 2.03238 2.04253 2.05584 2.06271 2.07066 2.07476 2.07966 2.09058 2.10702 2.11638 2.12255 2.13153 2.14102 2.15014 2.15857 2.16071 2.17094 2.17597 2.18462 2.19593 2.21421 2.21771 2.24458 2.25682 2.26160 2.26632 2.28525 2.30308 2.31653 2.32481 2.34385 2.35398 2.36731 2.38037 2.39436 2.39979 2.41296 2.42905 2.43720 2.44959 2.45947 2.47181 2.47605 2.48420 2.48761 2.49316 2.50263 2.51241 2.51897 2.52494 2.53695 2.54229 2.54446 2.54552 2.55073 2.55314 2.56559 2.56904 2.57714 2.58218 2.58571 2.60089 2.61876 2.62637 2.63044 2.63892 2.64226 2.65324 2.66592 2.67610 2.68231 2.68814 2.69836 2.71714 2.72319 2.72839 2.74288 2.75320 2.75585 2.76132 2.76432 2.77699 2.78842 2.80379 2.81407 2.82710 2.83502 2.83931 2.85177 2.86548 2.86810 2.87344 2.88880 2.89525 2.90040 2.90868 2.91388 2.92834 2.93178 2.95369 2.95857 2.96486 2.97672 2.99891 3.01682 3.02697 3.05795 3.07031 3.07434 3.08557 3.09122 3.10563 3.11496 3.12480 3.15196 3.15909 3.17682 3.19015 3.20433 3.22208 3.22577 3.24783 3.25820 3.27716 3.29389 3.34570 3.36970 3.37376 3.38415 3.47172 3.48325 3.53696 3.55943 3.59226 3.63127 3.65623 3.67620 3.69243 3.69433 3.73710 3.75368 3.75622 3.78803 3.79313 3.81300 3.81400 3.82510 3.83174 3.84046 3.84463 3.85649 3.85761 3.88428 3.89649 3.99199 4.03993 4.07243 4.13418 4.18322 4.21470 4.26592 4.27084 4.30665 4.31387 4.34161 4.39204 4.52672 4.56417 4.59238 5.08261 5.09589 5.11805 5.23634 5.30237 5.40498 5.66814 5.74823 5.89351 23.62886 23.69003 23.75477 23.80445 23.82225 23.87087 23.87759 23.88424 23.90576 23.93031 23.94383 23.97043 23.97452 23.97779 23.98884 23.99992 24.20922 24.26640 24.27526 49.93068 50.02886 50.03662 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.148805 -0.216206 -0.283675 0.563766 0.072957 -0.213648 -0.514789 -0.572638 -0.499479 -0.396669 0.541201 -0.444100 -0.558353 -0.757903 -0.020021 0.308963 0.426119 -0.284212 -0.632745 -0.222387 -0.033126 -0.425233 0.180965 0.156682 0.143246 0.145340 0.168590 0.151901 0.139119 0.144444 0.110837 0.199978 0.144836 0.137778 0.143677 0.149826 0.151714 0.149010 0.200374 0.203479 0.160083 0.178876 0.150251 0.132135 0.185073 0.138868 0.131858 0.114433 -0.00000 1.25389665e+00 1.39703068e+00 -5.52234521e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1871 3.5509 -0.1404 4.7735 -137.5587 -139.2992 -134.3768 -12.3985 9.8943 -2.5859 -0.4804 -2.2210 2.7014 -12.3985 9.8943 -2.5859 163.9519 17.2877 0.8803 22.7973 67.8853 -28.3266 -15.5413 1.7311 -5.3392 -9.0804 -12779.4819 -1848.4836 -949.6099 -250.1891 180.2680 -81.5878 9.9781 -9.7836 1.7095 -2519.8577 -2237.8393 -463.6624 25.3113 34.4911 -3.4361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6255456 2.777E-9 3.507E-6 -0.800671,1.4108695,-0.6101986,-11.6508314,2.3012632,-1.9195182 C01 [X(C19H26O3)] 1.3301445 1.2278696 0.5000532 -0.000003164 -0.000008803 -0.000014907 -0.000000265 -0.000002205 -0.000007066 -0.000002748 -0.000001746 -0.000000697 -0.000002122 0.000004421 0.000004472 0.000006862 0.000002953 -0.000000806 0.000001860 -0.000005831 -0.000002321 -0.000000094 -0.000002028 -0.000003817 -0.000000306 -0.000001013 0.000000793 -0.000000441 -0.000002726 -0.000001748 -0.000009903 0.000009728 0.000014985 -0.000002012 0.000000873 0.000000540 0.000018264 0.000007864 0.000012865 0.000001919 0.000000769 0.000001200 0.000002254 -0.000002623 -0.000000464 -0.000006024 -0.000006292 -0.000001937 -0.000003238 -0.000001588 -0.000000603 0.000000828 -0.000001274 -0.000002487 0.000005657 0.000004490 0.000002415 0.000001519 0.000002760 0.000001135 -0.000001666 0.000001097 0.000000382 -0.000000192 -0.000000665 0.000000656 -0.000000171 0.000000697 0.000000866 -0.000002328 -0.000001543 0.000000513 -0.000001479 0.000001007 -0.000000192 -0.000000207 0.000000450 -0.000000780 0.000000792 0.000000121 0.000000569 -0.000000393 0.000000534 0.000000431 -0.000000201 0.000000426 -0.000000680 -0.000001026 -0.000000732 0.000000359 0.000000270 -0.000000135 -0.000000785 -0.000000313 -0.000000275 0.000000021 -0.000002405 -0.000000860 -0.000001604 -0.000000597 -0.000000385 -0.000000305 -0.000000169 -0.000000627 -0.000000077 -0.000000259 -0.000000482 -0.000000800 0.000000743 0.000001023 -0.000000446 -0.000000690 0.000000277 -0.000000511 -0.000000423 0.000000464 -0.000000685 0.000000205 0.000001780 0.000000956 0.000000317 0.000000856 0.000000089 -0.000001364 0.000000252 0.000000152 0.000000416 -0.000000420 -0.000000909 0.000000377 -0.000000643 0.000000956 0.000001029 0.000000105 0.000000638 0.000000275 0.000000237 0.000000085 0.000000138 0.000000216 -0.000000246 0.000000193 -0.000000328 -0.000000052 0.000000282 -0.000000179 -0.000000154 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5067,.2782,-.2983;.6287,-.6278,-2.0275;-4.5665,-1.9657,-.3724;2.7801,-1.1477,.2258;3.1924,.0229,-.6313;1.7979,.0115,-.0267;2.5529,-2.4922,-.4376;3.3139,-1.2501,1.6421;4.1765,1.0584,-.1966;.6257,-.1595,-.9111;5.5001,.8765,-.1188;-1.7378,.1467,-1.0546;6.4276,1.9855,.3048;6.1735,-.4308,-.4472;-2.315,-1.2719,-1.0291;-2.7776,1.017,-.3838;-3.8977,.327,-.0973;-3.7276,-1.0953,-.478;-2.4902,2.4579,-.1359;-5.1705,.8135,.5379;-5.1122,.7213,2.0431;-5.2644,1.7494,2.8737;3.1812,-.1943,-1.6973;1.6206,.6552,.8268;3.4983,-3.0433,-.4781;1.8438,-3.0941,.1399;2.1688,-2.3915,-1.452;2.6184,-1.8141,2.2708;4.2735,-1.7767,1.6453;3.4737,-.2699,2.0937;3.7707,2.037,.0516;-1.5388,.487,-2.0747;7.159,2.203,-.4824;5.8879,2.9068,.5332;7.001,1.6937,1.1926;5.4657,-1.2053,-.7423;6.893,-.2958,-1.2632;6.7442,-.7959,.4146;-1.7416,-1.9116,-.3544;-2.3339,-1.7557,-2.006;-2.2357,2.9651,-1.0735;-1.6187,2.5512,.519;-3.3306,2.973,.3287;-5.388,1.8407,.2328;-5.9843,.176,.1739;-4.9254,-.2733,2.442;-5.2129,1.6229,3.9492;-5.4534,2.7545,2.5074; Gaussian 16 GINC-HAMILTON31 APULGAR Optimization Bioallethrin_S CONF189 gas EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5067,.2782,-.2983;.6287,-.6278,-2.0275;-4.5665,-1.9657,-.3724;2.7801,-1.1477,.2258;3.1924,.0229,-.6313;1.7979,.0115,-.0267;2.5529,-2.4922,-.4376;3.3139,-1.2501,1.6421;4.1765,1.0584,-.1966;.6257,-.1595,-.9111;5.5001,.8765,-.1188;-1.7378,.1467,-1.0546;6.4276,1.9855,.3048;6.1735,-.4308,-.4472;-2.315,-1.2719,-1.0291;-2.7776,1.017,-.3838;-3.8977,.327,-.0973;-3.7276,-1.0953,-.478;-2.4902,2.4579,-.1359;-5.1705,.8135,.5379;-5.1122,.7213,2.0431;-5.2644,1.7494,2.8737;3.1812,-.1943,-1.6973;1.6206,.6552,.8268;3.4983,-3.0433,-.4781;1.8438,-3.0941,.1399;2.1688,-2.3915,-1.452;2.6184,-1.8141,2.2708;4.2735,-1.7767,1.6453;3.4737,-.2699,2.0937;3.7707,2.037,.0516;-1.5388,.487,-2.0747;7.159,2.203,-.4824;5.8879,2.9068,.5332;7.001,1.6937,1.1926;5.4657,-1.2053,-.7423;6.893,-.2958,-1.2632;6.7442,-.7959,.4146;-1.7416,-1.9116,-.3544;-2.3339,-1.7557,-2.006;-2.2357,2.9651,-1.0735;-1.6187,2.5512,.519;-3.3306,2.973,.3287;-5.388,1.8407,.2328;-5.9843,.176,.1739;-4.9254,-.2733,2.442;-5.2129,1.6229,3.9492;-5.4534,2.7545,2.5074; Optimization Bioallethrin_S CONF189 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.36 1.4508 1.2107 1.2135 1.5082 1.5402 1.5164 1.5171 1.5199 1.4932 1.088 1.4783 1.0836 1.095 1.0949 1.0893 1.0941 1.0945 1.091 1.3383 1.0881 1.5065 1.5067 1.5317 1.5128 1.0937 1.0963 1.0919 1.0964 1.09 1.0962 1.0962 1.5265 1.0924 1.0904 1.3464 1.4901 1.4822 1.5034 1.0959 1.0942 1.0897 1.5092 1.0933 1.096 1.3304 1.0878 1.0841 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.2635 118.7209 119.1237 120.0054 115.3556 113.6594 123.5732 113.5155 119.6104 112.2568 115.4955 121.1076 114.9818 119.369 117.3209 114.2123 109.4582 110.7144 112.2264 107.5768 108.4523 108.2752 110.3389 110.0991 112.1694 107.9149 108.5662 107.6174 125.0608 116.3759 118.5492 122.8268 110.6997 126.4716 121.6782 123.1837 115.1377 113.269 107.4551 107.6779 105.4494 111.8538 111.0791 110.7907 112.0634 110.7184 108.2071 106.5784 108.2792 112.6652 110.4122 110.5073 108.1903 108.3106 106.5288 104.3356 110.7828 113.7404 109.3032 111.0228 107.6129 111.7991 119.8332 128.3635 109.9754 128.9303 121.0818 126.0313 125.9126 108.0558 110.4874 109.6129 112.2828 106.7203 108.9727 108.5911 111.6494 110.7668 107.4615 110.0853 108.9301 107.8187 124.8233 115.3568 119.8191 121.5816 121.6255 116.7914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.4556 -179.0838 79.3942 -164.5537 -44.8233 -141.9283 6.526 4.079 152.5333 0.0057 144.0611 -141.8505 2.2048 88.1659 -153.4087 -32.2982 157.9323 -83.6423 37.4682 -59.6107 58.8146 179.9251 153.2126 -87.7765 32.0332 85.1203 -155.8688 -36.0591 -59.1514 59.8595 179.6692 134.8811 -10.2444 -5.2523 -150.3779 74.1829 -107.2038 147.3792 -34.0075 -73.7111 104.9021 130.1824 -49.3363 -160.2789 20.2024 -14.1271 166.3541 178.7764 -0.9839 0.1907 -179.5696 -120.5712 0.3938 121.4003 59.2073 -179.8278 -58.8213 -0.5799 120.5091 -121.8914 179.6454 -59.2656 58.3339 123.3058 5.7943 -115.57 6.0731 -111.4384 127.1972 -114.7824 127.7061 6.3418 -126.7581 53.9262 -5.6573 175.0269 115.703 -63.6128 175.056 -4.7938 -66.4181 113.7321 52.142 -127.7078 2.6484 -178.6491 -178.1086 0.5939 56.6425 -60.6918 178.5256 -122.5472 120.1184 -0.6641 -178.3589 1.4912 2.8196 -177.3304 -88.3825 34.6879 152.2273 90.1936 -146.7359 -29.1965 121.6209 -58.0584 -1.8364 178.4843 -119.8615 60.4592 179.9709 0.4235 -0.3631 -179.9105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00091 0.00101 0.00117 0.00173 0.00217 0.00254 0.00267 0.00287 0.00309 0.00470 0.00772 0.01276 0.01374 0.01536 0.01806 0.01911 0.01931 0.01951 0.02043 0.02225 0.02341 0.02763 0.02925 0.03119 0.03248 0.03558 0.03689 0.03900 0.04073 0.04441 0.04542 0.04546 0.04591 0.04718 0.04761 0.05052 0.05164 0.05417 0.05608 0.05614 0.05717 0.05808 0.05831 0.05971 0.06111 0.06505 0.06607 0.06890 0.08292 0.08877 0.09139 0.10450 0.11107 0.11961 0.12003 0.12057 0.12068 0.12168 0.12201 0.12401 0.12553 0.13083 0.13545 0.13870 0.14041 0.14110 0.14233 0.14406 0.14491 0.14513 0.14542 0.15103 0.15648 0.16048 0.16187 0.16921 0.17401 0.17864 0.18357 0.18405 0.18980 0.19764 0.20658 0.20722 0.21308 0.21825 0.22697 0.23067 0.23367 0.23807 0.25798 0.25870 0.27318 0.28233 0.29853 0.30035 0.30115 0.31650 0.31714 0.31824 0.31936 0.32008 0.32323 0.32368 0.32436 0.32706 0.32726 0.32860 0.32955 0.33020 0.33331 0.33393 0.33554 0.33595 0.33809 0.33898 0.34042 0.34109 0.34225 0.34309 0.34434 0.34494 0.34658 0.34755 0.34763 0.34918 0.35053 0.35176 0.35398 0.35705 0.38254 0.44640 0.54250 0.61367 0.62461 0.82172 0.83863 Angle between quadratic step and forces= 80.10 degrees. 1 2 0.00097598 0.00000079 0.00000043 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.57002 2.74163 2.28783 2.29315 2.85015 2.91048 2.86556 2.86691 2.87225 2.82173 2.05600 2.79362 2.04775 2.06922 2.06909 2.05853 2.06762 2.06839 2.06166 2.52897 2.05621 2.84686 2.84728 2.89455 2.85876 2.06674 2.07175 2.06348 2.07197 2.05974 2.07158 2.07152 2.88458 2.06432 2.06049 2.54428 2.81589 2.80095 2.84096 2.07100 2.06768 2.05928 2.85197 2.06613 2.07117 2.51410 2.05555 2.04874 2.05292 2.02918 2.07207 2.07910 2.09449 2.01333 1.98373 2.15676 1.98122 2.08760 1.95925 2.01578 2.11373 2.00681 2.08338 2.04764 1.99338 1.91041 1.93233 1.95872 1.87757 1.89285 1.88976 1.92578 1.92159 1.95773 1.88347 1.89484 1.87828 2.18272 2.03114 2.06907 2.14373 1.93207 2.20735 2.12369 2.14996 2.00953 1.97692 1.87544 1.87933 1.84044 1.95222 1.93870 1.93366 1.95587 1.93240 1.88857 1.86014 1.88983 1.96638 1.92706 1.92872 1.88828 1.89038 1.85928 1.82100 1.93353 1.98514 1.90770 1.93771 1.87820 1.95126 2.09148 2.24037 1.91943 2.25026 2.11328 2.19966 2.19759 1.88593 1.92837 1.91311 1.95970 1.86262 1.90193 1.89527 1.94865 1.93325 1.87556 1.92135 1.90119 1.88179 2.17858 2.01336 2.09124 2.12200 2.12277 2.03840 0.00795 -3.12560 1.38569 -2.87200 -0.78231 -2.47712 0.11390 0.07119 2.66221 0.00010 2.51434 -2.47576 0.03848 1.53879 -2.67749 -0.56371 2.75644 -1.45983 0.65394 -1.04040 1.02651 3.14029 2.67407 -1.53199 0.55908 1.48563 -2.72042 -0.62935 -1.03239 1.04475 3.13582 2.35412 -0.17880 -0.09167 -2.62459 1.29474 -1.87106 2.57225 -0.59354 -1.28650 1.83089 2.27211 -0.86108 -2.79739 0.35260 -0.24656 2.90343 3.12024 -0.01717 0.00333 -3.13408 -2.10436 0.00687 2.11884 1.03336 -3.13859 -1.02662 -0.01012 2.10328 -2.12741 3.13540 -1.03438 1.01812 2.15209 0.10113 -2.01708 0.10599 -1.94497 2.22001 -2.00333 2.22889 0.11068 -2.21235 0.94119 -0.09874 3.05480 2.01940 -1.11025 3.05530 -0.08367 -1.15921 1.98500 0.91005 -2.22892 0.04622 -3.11801 -3.10858 0.01037 0.98860 -1.05927 3.11586 -2.13885 2.09646 -0.01159 -3.11295 0.02603 0.04921 -3.09500 -1.54257 0.60542 2.65687 1.57418 -2.56103 -0.50958 2.12269 -1.01331 -0.03205 3.11514 -2.09198 1.05521 3.14109 0.00739 -0.00634 -3.14003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.5816330 0.1065485 0.1000356 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= 640 RedAO= T EigKep= 1.54D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625545605437 -965.625545605 1 9.613743978343e+02 -5.773750879879e+03 2.083502919711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. 14928 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 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 71.08% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.36D+02 4.46D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 5.59D+01 1.83D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.35D-01 6.27D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.65D-03 3.42D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 3.89D-06 1.24D-04. 117 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 5.34D-09 3.73D-06. 25 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.44D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.57D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 865 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.794 5.873 228.225 -9.479 -4.407 186.318 371.430 14.236 344.123 -14.659 -6.909 289.912 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91697.300S 2024-10-10T09:40:51.000 -19.17551 -19.11681 -19.11316 -10.30864 -10.26030 -10.25065 -10.21184 -10.20683 -10.19480 -10.19271 -10.19106 -10.18656 -10.18629 -10.18553 -10.18385 -10.18368 -10.17102 -10.17100 -10.17021 -10.16953 -10.16864 -10.16469 -1.11530 -1.04641 -1.02954 -0.89325 -0.87619 -0.81774 -0.80884 -0.76970 -0.75402 -0.74290 -0.71652 -0.70194 -0.69982 -0.68779 -0.67843 -0.63464 -0.58233 -0.57260 -0.56726 -0.56085 -0.53980 -0.52439 -0.50628 -0.49417 -0.48832 -0.47821 -0.47389 -0.46307 -0.46010 -0.45606 -0.44769 -0.44508 -0.43882 -0.43574 -0.43131 -0.42791 -0.41844 -0.41109 -0.40884 -0.40221 -0.39703 -0.39430 -0.38999 -0.38795 -0.38016 -0.37667 -0.37493 -0.36942 -0.36229 -0.36108 -0.35295 -0.34469 -0.31918 -0.30137 -0.29940 -0.28941 -0.27672 -0.26644 -0.25435 -0.24476 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1.16251 1.19029 1.20600 1.20781 1.21728 1.22744 1.24431 1.26014 1.27628 1.28046 1.28849 1.30694 1.32726 1.32843 1.33372 1.34115 1.35341 1.36012 1.36584 1.37495 1.38623 1.39276 1.39953 1.41629 1.41864 1.42368 1.42978 1.43698 1.44682 1.45164 1.45360 1.46499 1.46786 1.46963 1.47224 1.48377 1.48835 1.49192 1.50030 1.52266 1.52690 1.53458 1.53776 1.54257 1.54793 1.55568 1.56004 1.57183 1.57403 1.58091 1.58506 1.59469 1.59689 1.60545 1.61006 1.61742 1.62266 1.63794 1.64385 1.64724 1.65363 1.65967 1.66809 1.67446 1.67917 1.68129 1.68274 1.68841 1.69611 1.70318 1.71371 1.71633 1.72426 1.72845 1.73756 1.74436 1.74621 1.75919 1.76439 1.77150 1.77530 1.78456 1.79718 1.80571 1.80988 1.82672 1.83120 1.83535 1.84118 1.85275 1.86152 1.86447 1.87152 1.87686 1.89075 1.89873 1.90100 1.91153 1.92753 1.93679 1.94633 1.94981 1.96754 1.97130 1.97945 1.99678 2.01444 2.02075 2.03238 2.04253 2.05584 2.06271 2.07066 2.07476 2.07966 2.09058 2.10702 2.11638 2.12255 2.13153 2.14102 2.15014 2.15857 2.16071 2.17094 2.17597 2.18462 2.19593 2.21421 2.21771 2.24458 2.25682 2.26160 2.26632 2.28525 2.30308 2.31653 2.32481 2.34385 2.35398 2.36731 2.38037 2.39436 2.39979 2.41296 2.42905 2.43720 2.44959 2.45947 2.47181 2.47605 2.48420 2.48761 2.49316 2.50263 2.51241 2.51897 2.52494 2.53695 2.54229 2.54446 2.54552 2.55073 2.55314 2.56559 2.56904 2.57714 2.58218 2.58571 2.60089 2.61876 2.62637 2.63044 2.63892 2.64226 2.65324 2.66592 2.67610 2.68231 2.68814 2.69836 2.71714 2.72319 2.72839 2.74288 2.75320 2.75585 2.76132 2.76432 2.77699 2.78842 2.80379 2.81407 2.82710 2.83502 2.83931 2.85177 2.86548 2.86810 2.87344 2.88880 2.89525 2.90040 2.90868 2.91388 2.92834 2.93178 2.95369 2.95857 2.96486 2.97672 2.99891 3.01682 3.02697 3.05795 3.07031 3.07434 3.08557 3.09122 3.10563 3.11496 3.12480 3.15196 3.15909 3.17682 3.19015 3.20433 3.22208 3.22577 3.24783 3.25820 3.27716 3.29389 3.34570 3.36970 3.37376 3.38415 3.47172 3.48325 3.53696 3.55943 3.59226 3.63127 3.65623 3.67620 3.69243 3.69433 3.73710 3.75368 3.75622 3.78803 3.79313 3.81300 3.81400 3.82510 3.83174 3.84046 3.84463 3.85649 3.85761 3.88428 3.89649 3.99199 4.03993 4.07243 4.13418 4.18322 4.21470 4.26592 4.27084 4.30665 4.31387 4.34161 4.39204 4.52672 4.56417 4.59238 5.08261 5.09589 5.11805 5.23634 5.30237 5.40498 5.66814 5.74823 5.89351 23.62886 23.69003 23.75477 23.80445 23.82225 23.87087 23.87759 23.88424 23.90576 23.93031 23.94383 23.97043 23.97452 23.97779 23.98884 23.99992 24.20922 24.26640 24.27526 49.93068 50.02886 50.03662 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.148805 -0.216206 -0.283675 0.563766 0.072957 -0.213648 -0.514789 -0.572638 -0.499479 -0.396669 0.541201 -0.444100 -0.558353 -0.757903 -0.020021 0.308963 0.426119 -0.284212 -0.632745 -0.222387 -0.033127 -0.425232 0.180965 0.156682 0.143246 0.145340 0.168590 0.151901 0.139119 0.144444 0.110837 0.199978 0.144836 0.137778 0.143677 0.149826 0.151714 0.149010 0.200374 0.203479 0.160083 0.178876 0.150251 0.132135 0.185073 0.138868 0.131858 0.114433 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 O O O C C C C C C C C C C C C C C C C C C C 0.148805 -0.216206 -0.283675 0.563766 0.253922 -0.056966 -0.057613 -0.137174 -0.388642 -0.396669 0.541201 -0.244121 -0.132063 -0.307353 0.383832 0.308963 0.426119 -0.284212 -0.143535 0.094820 0.105742 -0.178942 -0.00000 1.25389688e+00 1.39703209e+00 -5.52231673e-02 3.01793601e+02 5.87270907e+00 2.28224621e+02 -9.47897025e+00 -4.40659707e+00 1.86318428e+02 -4.3971 -1.6799 -0.0009 0.0003 0.0005 0.4172 12.3017 16.8092 21.5705 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 12.2574 16.7890 21.5548 31.3851 36.0712 60.1852 78.9661 87.5145 95.7779 99.8692 115.7811 130.0706 153.9014 158.1289 166.9866 173.2763 188.2367 201.9797 220.3790 235.9321 260.8833 273.4383 288.7117 313.1641 339.0366 346.1397 361.1438 367.5639 401.2333 423.6433 431.9413 457.2493 464.0998 490.3889 529.7016 553.1633 575.0299 610.2428 623.0405 633.8626 699.9305 704.0302 732.5609 751.7912 784.8777 823.4206 833.5043 858.2117 872.3857 906.2288 929.0346 942.6292 945.2067 958.2364 965.0595 977.0309 979.9690 991.7848 1008.6587 1015.3805 1018.1904 1036.8199 1040.1194 1046.4690 1059.0579 1061.2399 1094.6303 1095.7144 1102.2032 1109.5052 1140.5160 1146.7487 1164.2028 1171.5153 1185.2196 1206.6566 1217.8430 1245.8869 1249.4713 1271.8479 1309.4283 1312.0549 1321.1404 1330.7608 1353.3671 1359.2272 1369.1915 1381.8815 1411.7034 1415.2293 1416.1817 1420.2066 1429.8321 1449.5303 1452.0810 1457.2120 1473.0392 1473.5834 1475.7288 1483.5665 1486.0053 1490.4238 1491.4369 1494.7913 1496.4031 1512.2051 1513.5805 1697.4219 1701.9399 1719.7556 1765.1786 1773.4044 3002.9570 3009.8262 3016.1090 3019.8218 3022.2829 3022.7284 3045.8612 3049.4967 3051.6659 3066.8163 3068.3718 3070.2734 3071.2993 3077.3318 3095.7028 3107.3295 3107.9502 3116.5221 3118.8156 3119.1028 3119.9915 3124.1325 3128.3083 3137.5308 3162.5707 3207.2270 3.6162 3.9318 4.1861 4.3072 3.1288 4.4683 3.4804 3.9434 3.0521 2.7814 1.1342 2.9650 1.0769 2.5388 3.2635 2.8406 1.4365 1.2051 1.8877 1.6176 2.8725 2.3937 3.1762 2.9181 3.7393 3.2350 3.2110 3.2817 2.4717 2.2469 2.4658 2.3905 3.6751 2.7068 2.5814 3.0911 3.6470 2.3488 3.2168 4.3569 3.2403 4.4900 3.9503 3.2865 3.2648 3.1890 2.8137 2.3744 2.3991 2.3932 2.0976 1.4853 2.1276 2.1395 1.3999 1.6448 1.7591 1.6188 1.2551 1.9679 1.8030 1.3494 2.2619 2.0292 1.9908 2.1834 1.8679 1.9230 1.6899 1.5366 1.8532 2.1179 1.8674 2.2966 1.5028 1.9511 2.4414 1.8694 1.5852 1.6049 1.6547 1.8921 1.5854 1.4014 1.4912 2.3695 1.3344 1.4699 1.3806 1.4307 1.3211 1.2345 1.2390 1.1692 1.1775 2.0983 1.0922 1.0462 1.0569 1.0486 1.0444 1.0772 1.0489 1.0896 1.0448 1.0467 1.1415 4.5789 8.0257 6.7544 11.6607 12.4461 1.0382 1.0401 1.0390 1.0418 1.0372 1.0598 1.0994 1.0988 1.0843 1.1011 1.0628 1.0991 1.0971 1.1012 1.0996 1.0999 1.0870 1.1021 1.0943 1.0903 1.0594 1.0991 1.0971 1.0921 1.0885 1.1147 0.0003 0.0007 0.0011 0.0025 0.0024 0.0095 0.0128 0.0178 0.0165 0.0163 0.0090 0.0296 0.0150 0.0374 0.0536 0.0503 0.0300 0.0290 0.0540 0.0531 0.1152 0.1054 0.1560 0.1686 0.2532 0.2284 0.2467 0.2612 0.2344 0.2376 0.2711 0.2945 0.4664 0.3835 0.4267 0.5573 0.7105 0.5153 0.7357 1.0314 0.9353 1.3112 1.2490 1.0944 1.1850 1.2739 1.1517 1.0304 1.0757 1.1580 1.0667 0.7776 1.1199 1.1575 0.7682 0.9251 0.9953 0.9382 0.7523 1.1954 1.1013 0.8547 1.4418 1.3093 1.3156 1.4488 1.3187 1.3603 1.2096 1.1145 1.4203 1.6410 1.4912 1.8571 1.2438 1.6738 2.1334 1.7097 1.4581 1.5296 1.6716 1.9191 1.6304 1.4622 1.6093 2.5793 1.4739 1.6537 1.6210 1.6884 1.5610 1.4670 1.4924 1.4474 1.4629 2.6252 1.3964 1.3385 1.3562 1.3598 1.3588 1.4099 1.3747 1.4345 1.3784 1.4103 1.5407 7.7730 13.6969 11.7699 21.4068 23.0621 5.5158 5.5513 5.5688 5.5978 5.5819 5.7054 6.0094 6.0203 5.9491 6.1020 5.8956 6.1042 6.0972 6.1441 6.2088 6.2574 6.1862 6.3066 6.2714 6.2499 6.0759 6.3205 6.3256 6.3341 6.4147 6.7556 0.0277 0.5059 0.8027 0.8353 0.5452 2.0878 0.1275 1.3097 0.9608 1.2895 0.5673 0.2669 0.3802 0.2740 2.7131 0.4721 0.3661 0.9553 1.4318 0.7578 1.0303 1.6894 5.3094 0.6052 9.5954 5.1645 1.7750 3.7547 0.5740 9.9048 1.3542 1.3742 1.1847 4.9086 2.6845 0.3730 0.1987 14.6151 2.3058 1.6208 1.7678 4.7690 12.3309 38.9209 3.3077 8.1889 5.2762 21.0140 11.8641 5.1674 3.5704 37.0368 22.3220 40.6640 0.7342 1.7176 15.3606 7.6443 4.5595 68.5989 9.7057 40.0102 3.5529 55.8499 2.3875 4.5287 37.0748 5.1016 2.4889 4.5005 195.1695 4.1634 9.1020 548.6741 60.0725 14.0406 4.8307 60.2246 38.4638 7.9186 18.7024 60.0764 12.5715 1.4812 37.8860 17.6145 37.5244 10.4327 12.8211 19.0550 14.2807 2.5119 7.7913 5.5854 1.9024 125.8548 8.6806 1.6657 5.7092 5.4228 2.0474 19.3901 2.8226 10.6897 15.1831 17.3776 3.5754 32.6866 70.3770 7.5148 211.0535 333.8325 28.3360 52.5820 20.2287 11.9162 47.0256 13.8613 5.3935 37.3171 10.9254 21.2114 2.4052 10.4580 3.0659 37.7141 19.8589 16.0961 1.1036 3.3562 7.4723 37.6128 9.2591 19.1709 4.8047 4.6865 4.1234 15.0473 -0.01 -0.06 0.04 0.00 -0.00 -0.02 -0.02 -0.03 0.02 0.03 -0.07 -0.03 -0.01 0.01 -0.00 -0.01 -0.05 0.03 0.07 -0.07 -0.11 0.04 -0.13 -0.01 -0.05 0.05 0.05 -0.01 -0.04 0.01 -0.04 0.08 0.03 -0.01 -0.04 0.03 -0.08 0.11 0.08 0.00 0.08 -0.05 -0.02 -0.04 0.01 -0.00 -0.03 0.03 -0.01 -0.03 0.03 -0.02 -0.03 0.02 0.00 -0.03 0.05 0.00 -0.01 0.04 0.08 0.16 -0.04 0.07 0.19 -0.18 -0.01 0.06 -0.04 -0.03 -0.08 0.09 0.09 -0.06 -0.16 0.09 -0.14 -0.12 0.07 -0.03 -0.13 0.06 -0.20 -0.01 0.05 -0.11 -0.05 0.00 -0.12 0.05 -0.08 0.04 0.10 -0.00 -0.03 0.03 -0.09 0.17 0.06 -0.12 0.10 0.13 -0.08 0.08 0.08 0.03 0.06 -0.08 -0.01 0.14 -0.07 0.01 0.05 -0.05 -0.02 -0.07 0.00 -0.04 -0.03 -0.01 -0.00 -0.03 0.04 0.01 -0.04 0.04 0.01 -0.03 0.06 -0.05 -0.10 -0.04 0.01 -0.03 0.18 0.14 0.27 0.04 0.13 0.32 -0.23 0.01 0.09 -0.26 -0.02 0.04 -0.08 -0.00 0.07 -0.09 0.11 -0.09 0.07 -0.07 0.04 -0.02 -0.01 0.01 -0.02 -0.02 0.06 -0.07 -0.11 0.05 0.00 -0.10 0.06 -0.01 0.03 -0.02 -0.01 -0.01 0.06 -0.09 0.02 -0.05 0.06 -0.01 0.02 -0.06 0.05 -0.07 0.07 -0.03 -0.06 0.12 0.05 -0.01 -0.07 -0.04 -0.02 -0.00 0.00 -0.06 0.05 0.06 -0.06 0.02 -0.11 -0.01 0.00 0.00 -0.10 0.13 0.13 0.06 0.07 0.09 0.07 -0.05 0.01 -0.01 -0.00 -0.01 0.07 -0.10 -0.13 0.03 0.04 -0.15 0.08 -0.02 -0.09 0.04 -0.00 -0.14 0.10 -0.04 -0.13 0.03 0.03 -0.07 0.05 -0.03 0.07 -0.01 -0.05 -0.04 0.05 -0.07 0.09 -0.11 0.11 0.09 -0.06 0.02 0.01 -0.06 0.09 -0.06 -0.04 0.10 0.00 -0.09 0.17 -0.08 -0.05 0.15 0.11 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin_S CONF189 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5833,.0472,-.3764;.6924,-1.4745,-1.4523;-4.5547,-2.2218,.3996;2.7062,-.7917,.8831;3.1361,-.1133,-.3935;1.7058,.068,.0879;2.5668,-2.3016,.8947;3.1485,-.2109,2.213;4.0554,1.0626,-.4347;.6006,-.553,-.6725;5.3761,1.0136,-.2243;-1.757,-.4842,-1.0435;6.2373,2.2466,-.3112;6.1116,-.2587,.1079;-2.2884,-1.7691,-.401;-2.8663,.5326,-.8886;-3.98,-.0177,-.3693;-3.7392,-1.4457,-.0534;-2.6426,1.9439,-1.311;-5.3069,.6278,-.0817;-5.345,1.2299,1.3016;-5.5848,2.5116,1.566;3.2022,-.7894,-1.2434;1.4519,1.0165,.5464;3.5301,-2.7549,1.1511;1.8409,-2.6177,1.651;2.2473,-2.6934,-.0702;2.4316,-.4693,2.9981;4.1222,-.6217,2.4977;3.2464,.8751,2.1758;3.6026,2.0219,-.677;-1.5022,-.6311,-2.0969;7.0116,2.1272,-1.0781;5.6542,3.1381,-.551;6.7601,2.4222,.6364;5.4502,-1.1231,.1666;6.8786,-.4654,-.6475;6.6357,-.1604,1.0657;-1.7403,-1.9996,.5154;-2.2272,-2.6426,-1.0506;-2.3434,1.9862,-2.3645;-1.8196,2.3744,-.7325;-3.528,2.563,-1.1691;-5.5369,1.3911,-.83;-6.0739,-.152,-.1513;-5.1529,.5362,2.1171;-5.6002,2.8884,2.5824;-5.7817,3.2293,.7746; 0.5816330 0.1065485 0.1000356 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= 640 RedAO= T EigKep= 1.54D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625545605516 -965.625545606 1 9.613743969267e+02 -5.773750879137e+03 2.083502919876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT629.200S 2024-10-10T09:43:09.000 -19.17551 -19.11681 -19.11316 -10.30864 -10.26030 -10.25065 -10.21184 -10.20683 -10.19480 -10.19271 -10.19106 -10.18656 -10.18629 -10.18553 -10.18385 -10.18368 -10.17102 -10.17100 -10.17021 -10.16953 -10.16864 -10.16469 -1.11530 -1.04641 -1.02954 -0.89325 -0.87619 -0.81774 -0.80884 -0.76970 -0.75402 -0.74290 -0.71652 -0.70194 -0.69982 -0.68779 -0.67843 -0.63464 -0.58233 -0.57260 -0.56726 -0.56085 -0.53980 -0.52439 -0.50628 -0.49417 -0.48832 -0.47821 -0.47389 -0.46307 -0.46010 -0.45606 -0.44769 -0.44508 -0.43882 -0.43574 -0.43131 -0.42791 -0.41844 -0.41109 -0.40884 -0.40221 -0.39703 -0.39430 -0.38999 -0.38795 -0.38016 -0.37667 -0.37493 -0.36942 -0.36229 -0.36108 -0.35295 -0.34469 -0.31918 -0.30137 -0.29940 -0.28941 -0.27672 -0.26644 -0.25435 -0.24476 -0.05990 -0.01451 -0.00856 -0.00722 -0.00260 0.00171 0.00971 0.01440 0.01538 0.02093 0.02463 0.03016 0.03380 0.03532 0.03680 0.04216 0.04391 0.04821 0.05019 0.05102 0.05642 0.05931 0.06177 0.06560 0.07050 0.07244 0.07473 0.07825 0.07979 0.08335 0.08744 0.09013 0.09087 0.09287 0.09902 0.10168 0.10497 0.10847 0.11201 0.11419 0.11761 0.12044 0.12493 0.12631 0.12976 0.13183 0.13647 0.13913 0.14028 0.14315 0.14998 0.15245 0.15505 0.15597 0.15959 0.16242 0.16355 0.16899 0.17223 0.17347 0.17830 0.18048 0.18247 0.18445 0.18608 0.18827 0.19146 0.19328 0.19518 0.19727 0.19910 0.20044 0.20294 0.20724 0.20865 0.21148 0.21289 0.21677 0.21845 0.22204 0.22306 0.22587 0.22705 0.23375 0.23569 0.23655 0.24113 0.24411 0.24545 0.25146 0.25287 0.25391 0.25903 0.26225 0.26882 0.26904 0.27115 0.27314 0.27907 0.27976 0.28197 0.28487 0.28703 0.29150 0.29720 0.30230 0.30384 0.30634 0.31467 0.31828 0.31998 0.32073 0.32274 0.32676 0.33128 0.33402 0.33833 0.34295 0.34787 0.34874 0.35055 0.36251 0.36520 0.37010 0.37494 0.37803 0.38040 0.38550 0.39294 0.39825 0.40614 0.40965 0.41172 0.41782 0.42586 0.42791 0.43072 0.44020 0.44502 0.44737 0.46017 0.46477 0.47238 0.48192 0.48875 0.49738 0.50445 0.50863 0.51702 0.51974 0.52494 0.52858 0.53054 0.53388 0.54161 0.55321 0.55703 0.55990 0.56606 0.57019 0.57818 0.58565 0.59192 0.59468 0.60332 0.61086 0.61235 0.61451 0.62154 0.62341 0.63224 0.63668 0.64050 0.64327 0.64555 0.64903 0.65354 0.65844 0.66169 0.66628 0.66896 0.66920 0.67625 0.67805 0.67876 0.68136 0.68759 0.69015 0.69215 0.69631 0.70143 0.70358 0.70907 0.71165 0.71554 0.71916 0.72147 0.72433 0.73048 0.73774 0.74650 0.74743 0.75413 0.76196 0.76280 0.76663 0.77370 0.77608 0.78109 0.78269 0.79734 0.80250 0.81402 0.82339 0.82820 0.83016 0.83170 0.84444 0.85567 0.86358 0.87363 0.89446 0.89758 0.90024 0.91035 0.92092 0.92403 0.93983 0.94791 0.96338 0.97715 0.98850 0.99468 1.00442 1.01072 1.01460 1.02809 1.04833 1.04977 1.06865 1.08218 1.08811 1.09209 1.10161 1.11095 1.12426 1.12997 1.13889 1.15822 1.16251 1.19029 1.20600 1.20781 1.21728 1.22744 1.24431 1.26014 1.27628 1.28046 1.28849 1.30694 1.32726 1.32843 1.33372 1.34115 1.35341 1.36012 1.36584 1.37495 1.38623 1.39276 1.39953 1.41629 1.41864 1.42368 1.42978 1.43698 1.44682 1.45164 1.45360 1.46499 1.46786 1.46963 1.47224 1.48377 1.48835 1.49192 1.50030 1.52266 1.52690 1.53458 1.53776 1.54257 1.54793 1.55568 1.56004 1.57183 1.57403 1.58091 1.58506 1.59469 1.59689 1.60545 1.61006 1.61742 1.62266 1.63794 1.64385 1.64724 1.65363 1.65967 1.66809 1.67446 1.67917 1.68129 1.68274 1.68841 1.69611 1.70318 1.71371 1.71633 1.72426 1.72845 1.73756 1.74436 1.74621 1.75919 1.76439 1.77150 1.77530 1.78456 1.79718 1.80571 1.80988 1.82672 1.83120 1.83535 1.84118 1.85275 1.86152 1.86447 1.87152 1.87686 1.89075 1.89873 1.90100 1.91153 1.92753 1.93679 1.94633 1.94981 1.96754 1.97130 1.97945 1.99678 2.01444 2.02075 2.03238 2.04253 2.05584 2.06271 2.07066 2.07476 2.07966 2.09058 2.10702 2.11638 2.12255 2.13153 2.14102 2.15014 2.15857 2.16071 2.17094 2.17597 2.18462 2.19593 2.21421 2.21771 2.24458 2.25682 2.26160 2.26632 2.28525 2.30308 2.31653 2.32481 2.34385 2.35398 2.36731 2.38037 2.39436 2.39979 2.41296 2.42905 2.43720 2.44959 2.45947 2.47181 2.47605 2.48420 2.48761 2.49316 2.50263 2.51241 2.51897 2.52494 2.53695 2.54229 2.54446 2.54552 2.55073 2.55314 2.56559 2.56904 2.57714 2.58218 2.58571 2.60089 2.61876 2.62637 2.63044 2.63892 2.64226 2.65324 2.66592 2.67610 2.68231 2.68814 2.69836 2.71714 2.72319 2.72839 2.74288 2.75320 2.75585 2.76132 2.76432 2.77699 2.78842 2.80379 2.81407 2.82710 2.83502 2.83931 2.85177 2.86548 2.86810 2.87344 2.88880 2.89525 2.90040 2.90868 2.91388 2.92834 2.93178 2.95369 2.95857 2.96486 2.97672 2.99891 3.01682 3.02697 3.05795 3.07031 3.07434 3.08557 3.09122 3.10563 3.11496 3.12480 3.15196 3.15909 3.17682 3.19015 3.20433 3.22208 3.22577 3.24783 3.25820 3.27716 3.29389 3.34570 3.36970 3.37376 3.38415 3.47172 3.48325 3.53696 3.55943 3.59226 3.63127 3.65623 3.67620 3.69243 3.69433 3.73710 3.75368 3.75622 3.78803 3.79313 3.81300 3.81400 3.82510 3.83174 3.84046 3.84463 3.85649 3.85761 3.88428 3.89649 3.99199 4.03993 4.07243 4.13418 4.18322 4.21470 4.26592 4.27084 4.30665 4.31387 4.34161 4.39204 4.52672 4.56417 4.59238 5.08261 5.09589 5.11805 5.23634 5.30237 5.40498 5.66814 5.74823 5.89351 23.62886 23.69003 23.75477 23.80445 23.82225 23.87087 23.87759 23.88424 23.90576 23.93031 23.94383 23.97043 23.97452 23.97779 23.98884 23.99992 24.20922 24.26640 24.27526 49.93068 50.02886 50.03662 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.148805 -0.216206 -0.283675 0.563766 0.072957 -0.213648 -0.514789 -0.572638 -0.499479 -0.396669 0.541201 -0.444100 -0.558353 -0.757903 -0.020021 0.308963 0.426119 -0.284212 -0.632745 -0.222387 -0.033126 -0.425233 0.180965 0.156682 0.143246 0.145340 0.168590 0.151901 0.139119 0.144444 0.110837 0.199978 0.144836 0.137778 0.143677 0.149826 0.151714 0.149010 0.200374 0.203479 0.160083 0.178876 0.150251 0.132135 0.185073 0.138868 0.131858 0.114433 -0.00000 3.1871 3.5509 -0.1404 4.7735 -137.5586 -139.2992 -134.3768 -12.3985 9.8943 -2.5859 -0.4804 -2.2210 2.7014 -12.3985 9.8943 -2.5859 163.9519 17.2876 0.8803 22.7973 67.8852 -28.3266 -15.5412 1.7311 -5.3392 -9.0804 -12779.4815 -1848.4836 -949.6099 -250.1888 180.2681 -81.5877 9.9781 -9.7836 1.7095 -2519.8578 -2237.8394 -463.6624 25.3112 34.4912 -3.4360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin_S CONF189 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6255456 RMSD=4.309e-09 Dipole=1.3301442,1.2278683,0.5000524 Quadrupole=-0.8006623,1.4108651,-0.6102028,-11.6508248,2.3012653,-1.9195193 PG=C01 [X(C19H26O3)] 0 -0.5067227721 0.2782197591 -0.2982575278 0 0.6287414631 -0.6278199977 -2.0274985142 0 -4.5665044153 -1.9656777663 -0.3723952278 0 2.7801127987 -1.1476578354 0.2257595778 0 3.1924244429 0.0229389843 -0.6312562722 0 1.7979398878 0.0115161658 -0.0267180394 0 2.5529425742 -2.4921861747 -0.437622102 0 3.3139322413 -1.2500553914 1.642148201 0 4.1765270877 1.0584365866 -0.1966114258 0 0.6257215812 -0.1595319815 -0.9110681176 0 5.5000827893 0.876464042 -0.1187713139 0 -1.7378025621 0.146712589 -1.0545572285 0 6.4275744906 1.9854605403 0.3047940801 0 6.1735012706 -0.4307623702 -0.4471863374 0 -2.3150226865 -1.2718644718 -1.0290856975 0 -2.7776144701 1.0169899813 -0.3837823631 0 -3.8976878692 0.3270082635 -0.0972843475 0 -3.7275557481 -1.0953084209 -0.4780435564 0 -2.4901786661 2.4579449158 -0.1359093802 0 -5.1704688821 0.8135304683 0.5378976673 0 -5.112175908 0.7213192385 2.0431464305 0 -5.2643914958 1.7493867896 2.8737371867 0 3.1812127882 -0.194258629 -1.6972873294 0 1.6205801973 0.6551998675 0.8267784008 0 3.4982576062 -3.0433064667 -0.4781261293 0 1.8437642451 -3.0941187939 0.1399452201 0 2.1687873381 -2.3915273719 -1.4519808345 0 2.6183886436 -1.8140542085 2.2708496373 0 4.2734591413 -1.7766769182 1.6453238376 0 3.4737411466 -0.2698621273 2.0937330784 0 3.770675331 2.0370319245 0.051577951 0 -1.5388184185 0.4870078976 -2.0747143375 0 7.1589727202 2.2030444069 -0.4823794511 0 5.8878517641 2.9068127977 0.5331617639 0 7.0009822832 1.6937256274 1.1926436424 0 5.4657169582 -1.2053465221 -0.7422984775 0 6.8930125201 -0.2957900463 -1.2631586334 0 6.7441591134 -0.795923482 0.4145898785 0 -1.7415615948 -1.9116192637 -0.3544189123 0 -2.3339131808 -1.7557079137 -2.0060385185 0 -2.235711797 2.9651265252 -1.0734925 0 -1.6186644006 2.5512343737 0.5190444971 0 -3.3306453604 2.9729686672 0.3287032133 0 -5.3880128246 1.8406575086 0.2327826805 0 -5.9842889144 0.1760159472 0.1738639095 0 -4.9253570051 -0.2732578183 2.4420390922 0 -5.2128535139 1.6228581068 3.949239025 0 -5.4534461148 2.7545041564 2.5074395173 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5067,.2782,-.2983;.6287,-.6278,-2.0275;-4.5665,-1.9657,-.3724;2.7801,-1.1477,.2258;3.1924,.0229,-.6313;1.7979,.0115,-.0267;2.5529,-2.4922,-.4376;3.3139,-1.2501,1.6421;4.1765,1.0584,-.1966;.6257,-.1595,-.9111;5.5001,.8765,-.1188;-1.7378,.1467,-1.0546;6.4276,1.9855,.3048;6.1735,-.4308,-.4472;-2.315,-1.2719,-1.0291;-2.7776,1.017,-.3838;-3.8977,.327,-.0973;-3.7276,-1.0953,-.478;-2.4902,2.4579,-.1359;-5.1705,.8135,.5379;-5.1122,.7213,2.0431;-5.2644,1.7494,2.8737;3.1812,-.1943,-1.6973;1.6206,.6552,.8268;3.4983,-3.0433,-.4781;1.8438,-3.0941,.1399;2.1688,-2.3915,-1.452;2.6184,-1.8141,2.2708;4.2735,-1.7767,1.6453;3.4737,-.2699,2.0937;3.7707,2.037,.0516;-1.5388,.487,-2.0747;7.159,2.203,-.4824;5.8879,2.9068,.5332;7.001,1.6937,1.1926;5.4657,-1.2053,-.7423;6.893,-.2958,-1.2632;6.7442,-.7959,.4146;-1.7416,-1.9116,-.3544;-2.3339,-1.7557,-2.006;-2.2357,2.9651,-1.0735;-1.6187,2.5512,.519;-3.3306,2.973,.3287;-5.388,1.8407,.2328;-5.9843,.176,.1739;-4.9254,-.2733,2.442;-5.2129,1.6229,3.9492;-5.4534,2.7545,2.5074; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bioallethrin_S CONF189 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5833,.0472,-.3764;.6924,-1.4745,-1.4523;-4.5547,-2.2218,.3996;2.7062,-.7917,.8831;3.1361,-.1133,-.3935;1.7058,.068,.0879;2.5668,-2.3016,.8947;3.1485,-.2109,2.213;4.0554,1.0626,-.4347;.6006,-.553,-.6725;5.3761,1.0136,-.2243;-1.757,-.4842,-1.0435;6.2373,2.2466,-.3112;6.1116,-.2587,.1079;-2.2884,-1.7691,-.401;-2.8663,.5326,-.8886;-3.98,-.0177,-.3693;-3.7392,-1.4457,-.0534;-2.6426,1.9439,-1.311;-5.3069,.6278,-.0817;-5.345,1.2299,1.3016;-5.5848,2.5116,1.566;3.2022,-.7894,-1.2434;1.4519,1.0165,.5464;3.5301,-2.7549,1.1511;1.8409,-2.6177,1.651;2.2473,-2.6934,-.0702;2.4316,-.4693,2.9981;4.1222,-.6217,2.4977;3.2464,.8751,2.1758;3.6026,2.0219,-.677;-1.5022,-.6311,-2.0969;7.0116,2.1272,-1.0781;5.6542,3.1381,-.551;6.7601,2.4222,.6364;5.4502,-1.1231,.1666;6.8786,-.4654,-.6475;6.6357,-.1604,1.0657;-1.7403,-1.9996,.5154;-2.2272,-2.6426,-1.0506;-2.3434,1.9862,-2.3645;-1.8196,2.3744,-.7325;-3.528,2.563,-1.1691;-5.5369,1.3911,-.83;-6.0739,-.152,-.1513;-5.1529,.5362,2.1171;-5.6002,2.8884,2.5824;-5.7817,3.2293,.7746; 0.5816330 0.1065485 0.1000356 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= 640 RedAO= T EigKep= 1.54D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625545605514 -965.625545606 1 9.613743969267e+02 -5.773750879137e+03 2.083502919876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 3.8287 323.83 0.0004 0.000 80 83 0.13472 81 83 0.67624 -965.484842200 2 Singlet-A 4.6616 265.97 0.0000 0.000 82 83 0.70043 3 Singlet-A 4.9451 250.72 0.0174 0.000 79 83 -0.37764 80 83 0.57485 81 83 -0.14308 4 Singlet-A 5.4205 228.73 0.1928 0.000 76 83 -0.10550 78 83 0.31112 79 83 0.52276 80 83 0.30657 5 Singlet-A 5.5486 223.45 0.0278 0.000 82 84 0.67272 82 85 0.11704 6 Singlet-A 5.7118 217.07 0.0476 0.000 76 84 -0.19609 78 83 -0.17844 78 84 0.42755 79 83 0.12522 79 84 0.23810 80 84 0.29942 81 84 0.10749 7 Singlet-A 5.7268 216.50 0.1103 0.000 78 83 0.58237 78 84 0.13462 79 83 -0.20097 80 83 -0.15079 80 84 0.11647 8 Singlet-A 5.7650 215.06 0.0425 0.000 82 84 -0.11718 82 85 0.57915 82 86 0.11160 82 87 0.10333 82 88 0.33039 9 Singlet-A 5.9454 208.54 0.0210 0.000 80 86 0.10435 81 84 -0.12448 81 85 -0.18487 81 86 0.60363 82 86 0.14249 10 Singlet-A 5.9708 207.65 0.0224 0.000 81 84 0.66485 81 88 -0.10036 PT37168.800S 2024-10-10T12:18:14.000 -19.17551 -19.11681 -19.11316 -10.30864 -10.26030 -10.25065 -10.21184 -10.20683 -10.19480 -10.19271 -10.19106 -10.18656 -10.18629 -10.18553 -10.18385 -10.18368 -10.17102 -10.17100 -10.17021 -10.16953 -10.16864 -10.16469 -1.11530 -1.04641 -1.02954 -0.89325 -0.87619 -0.81774 -0.80884 -0.76970 -0.75402 -0.74290 -0.71652 -0.70194 -0.69982 -0.68779 -0.67843 -0.63464 -0.58233 -0.57260 -0.56726 -0.56085 -0.53980 -0.52439 -0.50628 -0.49417 -0.48832 -0.47821 -0.47389 -0.46307 -0.46010 -0.45606 -0.44769 -0.44508 -0.43882 -0.43574 -0.43131 -0.42791 -0.41844 -0.41109 -0.40884 -0.40221 -0.39703 -0.39430 -0.38999 -0.38795 -0.38016 -0.37667 -0.37493 -0.36942 -0.36229 -0.36108 -0.35295 -0.34469 -0.31918 -0.30137 -0.29940 -0.28941 -0.27672 -0.26644 -0.25435 -0.24476 -0.05990 -0.01451 -0.00856 -0.00722 -0.00260 0.00171 0.00971 0.01440 0.01538 0.02093 0.02463 0.03016 0.03380 0.03532 0.03680 0.04216 0.04391 0.04821 0.05019 0.05102 0.05642 0.05931 0.06177 0.06560 0.07050 0.07244 0.07473 0.07825 0.07979 0.08335 0.08744 0.09013 0.09087 0.09287 0.09902 0.10168 0.10497 0.10847 0.11201 0.11419 0.11761 0.12044 0.12493 0.12631 0.12976 0.13183 0.13647 0.13913 0.14028 0.14315 0.14998 0.15245 0.15505 0.15597 0.15959 0.16242 0.16355 0.16899 0.17223 0.17347 0.17830 0.18048 0.18247 0.18445 0.18608 0.18827 0.19146 0.19328 0.19518 0.19727 0.19910 0.20044 0.20294 0.20724 0.20865 0.21148 0.21289 0.21677 0.21845 0.22204 0.22306 0.22587 0.22705 0.23375 0.23569 0.23655 0.24113 0.24411 0.24545 0.25146 0.25287 0.25391 0.25903 0.26225 0.26882 0.26904 0.27115 0.27314 0.27907 0.27976 0.28197 0.28487 0.28703 0.29150 0.29720 0.30230 0.30384 0.30634 0.31467 0.31828 0.31998 0.32073 0.32274 0.32676 0.33128 0.33402 0.33833 0.34295 0.34787 0.34874 0.35055 0.36251 0.36520 0.37010 0.37494 0.37803 0.38040 0.38550 0.39294 0.39825 0.40614 0.40965 0.41172 0.41782 0.42586 0.42791 0.43072 0.44020 0.44502 0.44737 0.46017 0.46477 0.47238 0.48192 0.48875 0.49738 0.50445 0.50863 0.51702 0.51974 0.52494 0.52858 0.53054 0.53388 0.54161 0.55321 0.55703 0.55990 0.56606 0.57019 0.57818 0.58565 0.59192 0.59468 0.60332 0.61086 0.61235 0.61451 0.62154 0.62341 0.63224 0.63668 0.64050 0.64327 0.64555 0.64903 0.65354 0.65844 0.66169 0.66628 0.66896 0.66920 0.67625 0.67805 0.67876 0.68136 0.68759 0.69015 0.69215 0.69631 0.70143 0.70358 0.70907 0.71165 0.71554 0.71916 0.72147 0.72433 0.73048 0.73774 0.74650 0.74743 0.75413 0.76196 0.76280 0.76663 0.77370 0.77608 0.78109 0.78269 0.79734 0.80250 0.81402 0.82339 0.82820 0.83016 0.83170 0.84444 0.85567 0.86358 0.87363 0.89446 0.89758 0.90024 0.91035 0.92092 0.92403 0.93983 0.94791 0.96338 0.97715 0.98850 0.99468 1.00442 1.01072 1.01460 1.02809 1.04833 1.04977 1.06865 1.08218 1.08811 1.09209 1.10161 1.11095 1.12426 1.12997 1.13889 1.15822 1.16251 1.19029 1.20600 1.20781 1.21728 1.22744 1.24431 1.26014 1.27628 1.28046 1.28849 1.30694 1.32726 1.32843 1.33372 1.34115 1.35341 1.36012 1.36584 1.37495 1.38623 1.39276 1.39953 1.41629 1.41864 1.42368 1.42978 1.43698 1.44682 1.45164 1.45360 1.46499 1.46786 1.46963 1.47224 1.48377 1.48835 1.49192 1.50030 1.52266 1.52690 1.53458 1.53776 1.54257 1.54793 1.55568 1.56004 1.57183 1.57403 1.58091 1.58506 1.59469 1.59689 1.60545 1.61006 1.61742 1.62266 1.63794 1.64385 1.64724 1.65363 1.65967 1.66809 1.67446 1.67917 1.68129 1.68274 1.68841 1.69611 1.70318 1.71371 1.71633 1.72426 1.72845 1.73756 1.74436 1.74621 1.75919 1.76439 1.77150 1.77530 1.78456 1.79718 1.80571 1.80988 1.82672 1.83120 1.83535 1.84118 1.85275 1.86152 1.86447 1.87152 1.87686 1.89075 1.89873 1.90100 1.91153 1.92753 1.93679 1.94633 1.94981 1.96754 1.97130 1.97945 1.99678 2.01444 2.02075 2.03238 2.04253 2.05584 2.06271 2.07066 2.07476 2.07966 2.09058 2.10702 2.11638 2.12255 2.13153 2.14102 2.15014 2.15857 2.16071 2.17094 2.17597 2.18462 2.19593 2.21421 2.21771 2.24458 2.25682 2.26160 2.26632 2.28525 2.30308 2.31653 2.32481 2.34385 2.35398 2.36731 2.38037 2.39436 2.39979 2.41296 2.42905 2.43720 2.44959 2.45947 2.47181 2.47605 2.48420 2.48761 2.49316 2.50263 2.51241 2.51897 2.52494 2.53695 2.54229 2.54446 2.54552 2.55073 2.55314 2.56559 2.56904 2.57714 2.58218 2.58571 2.60089 2.61876 2.62637 2.63044 2.63892 2.64226 2.65324 2.66592 2.67610 2.68231 2.68814 2.69836 2.71714 2.72319 2.72839 2.74288 2.75320 2.75585 2.76132 2.76432 2.77699 2.78842 2.80379 2.81407 2.82710 2.83502 2.83931 2.85177 2.86548 2.86810 2.87344 2.88880 2.89525 2.90040 2.90868 2.91388 2.92834 2.93178 2.95369 2.95857 2.96486 2.97672 2.99891 3.01682 3.02697 3.05795 3.07031 3.07434 3.08557 3.09122 3.10563 3.11496 3.12480 3.15196 3.15909 3.17682 3.19015 3.20433 3.22208 3.22577 3.24783 3.25820 3.27716 3.29389 3.34570 3.36970 3.37376 3.38415 3.47172 3.48325 3.53696 3.55943 3.59226 3.63127 3.65623 3.67620 3.69243 3.69433 3.73710 3.75368 3.75622 3.78803 3.79313 3.81300 3.81400 3.82510 3.83174 3.84046 3.84463 3.85649 3.85761 3.88428 3.89649 3.99199 4.03993 4.07243 4.13418 4.18322 4.21470 4.26592 4.27084 4.30665 4.31387 4.34161 4.39204 4.52672 4.56417 4.59238 5.08261 5.09589 5.11805 5.23634 5.30237 5.40498 5.66814 5.74823 5.89351 23.62886 23.69003 23.75477 23.80445 23.82225 23.87087 23.87759 23.88424 23.90576 23.93031 23.94383 23.97043 23.97452 23.97779 23.98884 23.99992 24.20922 24.26640 24.27526 49.93068 50.02886 50.03662 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.148805 -0.216206 -0.283675 0.563766 0.072957 -0.213648 -0.514789 -0.572638 -0.499479 -0.396669 0.541201 -0.444100 -0.558353 -0.757903 -0.020021 0.308963 0.426119 -0.284212 -0.632745 -0.222387 -0.033126 -0.425233 0.180965 0.156682 0.143246 0.145340 0.168590 0.151901 0.139119 0.144444 0.110837 0.199978 0.144836 0.137778 0.143677 0.149826 0.151714 0.149010 0.200374 0.203479 0.160083 0.178876 0.150251 0.132135 0.185073 0.138868 0.131858 0.114433 -0.00000 3.1871 3.5509 -0.1404 4.7735 -137.5586 -139.2992 -134.3768 -12.3985 9.8943 -2.5859 -0.4804 -2.2210 2.7014 -12.3985 9.8943 -2.5859 163.9519 17.2876 0.8803 22.7973 67.8852 -28.3266 -15.5412 1.7311 -5.3392 -9.0804 -12779.4815 -1848.4836 -949.6099 -250.1888 180.2681 -81.5877 9.9781 -9.7836 1.7095 -2519.8578 -2237.8394 -463.6624 25.3112 34.4912 -3.4360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Bioallethrin_SCONF189 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6255456 RMSD=4.002e-09 PG=C01 [X(C19H26O3)] 0 -0.5067227721 0.2782197591 -0.2982575278 0 0.6287414631 -0.6278199977 -2.0274985142 0 -4.5665044153 -1.9656777663 -0.3723952278 0 2.7801127987 -1.1476578354 0.2257595778 0 3.1924244429 0.0229389843 -0.6312562722 0 1.7979398878 0.0115161658 -0.0267180394 0 2.5529425742 -2.4921861747 -0.437622102 0 3.3139322413 -1.2500553914 1.642148201 0 4.1765270877 1.0584365866 -0.1966114258 0 0.6257215812 -0.1595319815 -0.9110681176 0 5.5000827893 0.876464042 -0.1187713139 0 -1.7378025621 0.146712589 -1.0545572285 0 6.4275744906 1.9854605403 0.3047940801 0 6.1735012706 -0.4307623702 -0.4471863374 0 -2.3150226865 -1.2718644718 -1.0290856975 0 -2.7776144701 1.0169899813 -0.3837823631 0 -3.8976878692 0.3270082635 -0.0972843475 0 -3.7275557481 -1.0953084209 -0.4780435564 0 -2.4901786661 2.4579449158 -0.1359093802 0 -5.1704688821 0.8135304683 0.5378976673 0 -5.112175908 0.7213192385 2.0431464305 0 -5.2643914958 1.7493867896 2.8737371867 0 3.1812127882 -0.194258629 -1.6972873294 0 1.6205801973 0.6551998675 0.8267784008 0 3.4982576062 -3.0433064667 -0.4781261293 0 1.8437642451 -3.0941187939 0.1399452201 0 2.1687873381 -2.3915273719 -1.4519808345 0 2.6183886436 -1.8140542085 2.2708496373 0 4.2734591413 -1.7766769182 1.6453238376 0 3.4737411466 -0.2698621273 2.0937330784 0 3.770675331 2.0370319245 0.051577951 0 -1.5388184185 0.4870078976 -2.0747143375 0 7.1589727202 2.2030444069 -0.4823794511 0 5.8878517641 2.9068127977 0.5331617639 0 7.0009822832 1.6937256274 1.1926436424 0 5.4657169582 -1.2053465221 -0.7422984775 0 6.8930125201 -0.2957900463 -1.2631586334 0 6.7441591134 -0.795923482 0.4145898785 0 -1.7415615948 -1.9116192637 -0.3544189123 0 -2.3339131808 -1.7557079137 -2.0060385185 0 -2.235711797 2.9651265252 -1.0734925 0 -1.6186644006 2.5512343737 0.5190444971 0 -3.3306453604 2.9729686672 0.3287032133 0 -5.3880128246 1.8406575086 0.2327826805 0 -5.9842889144 0.1760159472 0.1738639095 0 -4.9253570051 -0.2732578183 2.4420390922 0 -5.2128535139 1.6228581068 3.949239025 0 -5.4534461148 2.7545041564 2.5074395173 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5067,.2782,-.2983;.6287,-.6278,-2.0275;-4.5665,-1.9657,-.3724;2.7801,-1.1477,.2258;3.1924,.0229,-.6313;1.7979,.0115,-.0267;2.5529,-2.4922,-.4376;3.3139,-1.2501,1.6421;4.1765,1.0584,-.1966;.6257,-.1595,-.9111;5.5001,.8765,-.1188;-1.7378,.1467,-1.0546;6.4276,1.9855,.3048;6.1735,-.4308,-.4472;-2.315,-1.2719,-1.0291;-2.7776,1.017,-.3838;-3.8977,.327,-.0973;-3.7276,-1.0953,-.478;-2.4902,2.4579,-.1359;-5.1705,.8135,.5379;-5.1122,.7213,2.0431;-5.2644,1.7494,2.8737;3.1812,-.1943,-1.6973;1.6206,.6552,.8268;3.4983,-3.0433,-.4781;1.8438,-3.0941,.1399;2.1688,-2.3915,-1.452;2.6184,-1.8141,2.2708;4.2735,-1.7767,1.6453;3.4737,-.2699,2.0937;3.7707,2.037,.0516;-1.5388,.487,-2.0747;7.159,2.203,-.4824;5.8879,2.9068,.5332;7.001,1.6937,1.1926;5.4657,-1.2053,-.7423;6.893,-.2958,-1.2632;6.7442,-.7959,.4146;-1.7416,-1.9116,-.3544;-2.3339,-1.7557,-2.006;-2.2357,2.9651,-1.0735;-1.6187,2.5512,.519;-3.3306,2.973,.3287;-5.388,1.8407,.2328;-5.9843,.176,.1739;-4.9254,-.2733,2.442;-5.2129,1.6229,3.9492;-5.4534,2.7545,2.5074; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bioallethrin_S CONF189 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 82 82 1763.2969329648 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 -0.0489162360 0.000000 2.258420 0.000000 4.639224 5.614251 0.000000 3.620913 3.158449 7.416180 0.000000 3.722868 2.990895 8.013899 1.508235 0.000000 2.335880 2.403934 6.673450 1.540160 1.519929 0.000000 4.129906 3.115464 7.139187 1.516390 2.602362 2.647149 0.000000 4.549528 4.589524 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2.439172 0.000000 6.202741 8.306551 5.600021 9.392786 9.594995 8.156503 10.015159 9.677404 10.145192 7.558709 11.419449 5.770130 12.107920 12.412157 6.210343 4.305600 3.885577 5.168449 3.981984 2.779667 2.113262 1.086359 10.046505 7.567929 11.075252 9.646797 10.012846 9.278050 10.765107 9.434650 9.572379 6.439098 12.973675 11.512863 12.568481 12.061067 13.264869 12.875058 6.613700 7.102463 4.818843 4.324417 3.049738 2.452236 3.517950 3.074166 1.848592 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5833,.0472,-.3764;.6924,-1.4745,-1.4523;-4.5547,-2.2218,.3996;2.7062,-.7917,.8831;3.1361,-.1133,-.3935;1.7058,.068,.0879;2.5668,-2.3016,.8947;3.1485,-.2109,2.213;4.0554,1.0626,-.4347;.6006,-.553,-.6725;5.3761,1.0136,-.2243;-1.757,-.4842,-1.0435;6.2373,2.2466,-.3112;6.1116,-.2587,.1079;-2.2884,-1.7691,-.401;-2.8663,.5326,-.8886;-3.98,-.0177,-.3693;-3.7392,-1.4457,-.0534;-2.6426,1.9439,-1.311;-5.3069,.6278,-.0817;-5.345,1.2299,1.3016;-5.5848,2.5116,1.566;3.2022,-.7894,-1.2434;1.4519,1.0165,.5464;3.5301,-2.7549,1.1511;1.8409,-2.6177,1.651;2.2473,-2.6934,-.0702;2.4316,-.4693,2.9981;4.1222,-.6217,2.4977;3.2464,.8751,2.1758;3.6026,2.0219,-.677;-1.5022,-.6311,-2.0969;7.0116,2.1272,-1.0781;5.6542,3.1381,-.551;6.7601,2.4222,.6364;5.4502,-1.1231,.1666;6.8786,-.4654,-.6475;6.6357,-.1604,1.0657;-1.7403,-1.9996,.5154;-2.2272,-2.6426,-1.0506;-2.3434,1.9862,-2.3645;-1.8196,2.3744,-.7325;-3.528,2.563,-1.1691;-5.5369,1.3911,-.83;-6.0739,-.152,-.1513;-5.1529,.5362,2.1171;-5.6002,2.8884,2.5824;-5.7817,3.2293,.7746; 0.5816330 0.1065485 0.1000356 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= 1092 RedAO= T EigKep= 1.36D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 8.16D-07 NBFU= 1090 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= 1166 1166 1166 1166 1166 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.632203550214 -965.689280677788 -0.057077127574 -965.689287662532 -0.000006984744 -965.689494347467 -0.000206684935 -965.689532746624 -0.000038399157 -965.689537635596 -0.000004888972 -965.689538027587 -0.000000391991 -965.689538086624 -0.000000059037 -965.689538090598 -0.000000003974 -965.689538091238 -0.000000000640 -965.689538091246 -0.000000000007 -965.689538091 11 9.611249412225e+02 -5.773816992500e+03 2.083754496458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. PT28789.600S 2024-10-10T14:16:17.000 -19.17492 -19.11497 -19.11179 -10.30531 -10.25769 -10.24839 -10.21057 -10.20574 -10.19323 -10.19141 -10.18983 -10.18580 -10.18498 -10.18430 -10.18281 -10.18177 -10.16971 -10.16969 -10.16922 -10.16831 -10.16773 -10.16322 -1.11131 -1.04242 -1.02565 -0.89156 -0.87400 -0.81663 -0.80756 -0.76842 -0.75268 -0.74168 -0.71524 -0.70119 -0.69900 -0.68624 -0.67703 -0.63322 -0.58091 -0.57172 -0.56629 -0.55938 -0.53881 -0.52307 -0.50533 -0.49288 -0.48721 -0.47704 -0.47293 -0.46227 -0.45915 -0.45510 -0.44690 -0.44427 -0.43806 -0.43522 -0.43076 -0.42714 -0.41770 -0.41007 -0.40828 -0.40102 -0.39637 -0.39368 -0.38900 -0.38724 -0.37959 -0.37574 -0.37413 -0.36839 -0.36153 -0.36045 -0.35203 -0.34403 -0.31842 -0.30091 -0.29895 -0.28866 -0.27657 -0.26624 -0.25361 -0.24476 -0.05925 -0.01378 -0.00922 -0.00798 -0.00328 0.00089 0.00849 0.01315 0.01420 0.01985 0.02329 0.02923 0.03275 0.03433 0.03597 0.04050 0.04282 0.04740 0.04883 0.04988 0.05513 0.05793 0.06010 0.06395 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0.43168 0.43438 0.43924 0.44301 0.44766 0.45102 0.45592 0.45862 0.46126 0.46472 0.46649 0.47040 0.47176 0.47892 0.48345 0.48884 0.49322 0.49549 0.49732 0.50656 0.50929 0.51209 0.51651 0.51867 0.52201 0.52820 0.53111 0.53309 0.53644 0.54076 0.54324 0.54560 0.55085 0.55676 0.55996 0.56081 0.56234 0.56281 0.57138 0.57158 0.57285 0.57765 0.58018 0.58235 0.58652 0.59335 0.59551 0.60035 0.60233 0.60584 0.60627 0.60806 0.60990 0.61750 0.62121 0.62376 0.62698 0.62954 0.63154 0.63632 0.63738 0.64183 0.64485 0.65000 0.65373 0.65420 0.65687 0.66564 0.66658 0.67086 0.67303 0.67650 0.68148 0.68522 0.68936 0.69122 0.69407 0.70078 0.70333 0.70502 0.70845 0.71098 0.71794 0.72592 0.72982 0.73600 0.73751 0.73827 0.74397 0.75174 0.75295 0.75468 0.76095 0.76466 0.76970 0.77468 0.77648 0.78572 0.78823 0.79654 0.80219 0.80574 0.81424 0.81870 0.82286 0.82641 0.83603 0.84236 0.84754 0.85341 0.85899 0.86146 0.86758 0.87110 0.87329 0.88258 0.88838 0.88985 0.89477 0.89981 0.90360 0.90848 0.90974 0.91761 0.92190 0.92386 0.93289 0.94157 0.94689 0.95266 0.95736 0.96556 0.96894 0.97725 0.98413 0.98713 0.99048 0.99313 1.00766 1.01042 1.01902 1.02493 1.02655 1.02932 1.03299 1.03415 1.03870 1.04249 1.04685 1.05374 1.05919 1.06189 1.06585 1.06758 1.08166 1.08681 1.09042 1.09814 1.10094 1.10156 1.10717 1.11280 1.11436 1.11694 1.12230 1.12640 1.12914 1.13302 1.13826 1.13979 1.14796 1.15122 1.16025 1.16222 1.17039 1.17434 1.17494 1.17987 1.18275 1.18692 1.19129 1.19182 1.19572 1.20268 1.21157 1.21497 1.21666 1.22006 1.22595 1.23203 1.23458 1.24192 1.24323 1.24592 1.24859 1.25402 1.25799 1.26212 1.26512 1.27116 1.27639 1.27755 1.27968 1.28304 1.29120 1.29851 1.30497 1.30816 1.31246 1.31698 1.32258 1.32768 1.33207 1.33785 1.34173 1.34533 1.34852 1.35386 1.35510 1.36024 1.36736 1.36897 1.37040 1.37779 1.37928 1.38426 1.38644 1.39631 1.39912 1.40148 1.40494 1.41003 1.41450 1.42236 1.42982 1.43361 1.43544 1.43865 1.44328 1.44758 1.45465 1.45814 1.46481 1.46863 1.47092 1.47875 1.48329 1.49156 1.49300 1.49607 1.50930 1.51348 1.51782 1.52261 1.52671 1.52822 1.53495 1.53918 1.54278 1.54879 1.55227 1.55743 1.56095 1.56858 1.57823 1.58283 1.58645 1.59496 1.60258 1.60835 1.61254 1.62113 1.62464 1.63559 1.63842 1.64869 1.65267 1.66668 1.67477 1.67919 1.68743 1.69065 1.69660 1.69830 1.70785 1.71664 1.71867 1.72830 1.73706 1.74962 1.75215 1.76382 1.77487 1.78585 1.78885 1.79473 1.80002 1.80657 1.81361 1.81949 1.83058 1.84867 1.85517 1.85948 1.86605 1.86915 1.87889 1.88309 1.88690 1.90326 1.90573 1.90864 1.92207 1.92630 1.93567 1.94127 1.95060 1.95661 1.96556 1.97674 1.97784 1.99100 2.00522 2.00844 2.01094 2.01810 2.03855 2.04746 2.05472 2.05565 2.06704 2.08084 2.08581 2.09333 2.10489 2.10872 2.11610 2.12383 2.12953 2.13805 2.14427 2.15533 2.16723 2.17465 2.18399 2.18647 2.19722 2.20470 2.21126 2.21495 2.22222 2.22745 2.24513 2.25807 2.27266 2.27666 2.28766 2.29830 2.30300 2.30906 2.31277 2.31774 2.32434 2.34128 2.35498 2.36592 2.37908 2.40072 2.41442 2.42531 2.43370 2.44293 2.45770 2.46724 2.47889 2.48333 2.50578 2.51359 2.51935 2.52227 2.53681 2.59136 2.60216 2.60741 2.60889 2.63029 2.66000 2.66455 2.68416 2.69823 2.70313 2.71318 2.73596 2.76533 2.77100 2.77787 2.78835 2.79051 2.79534 2.81661 2.82496 2.82700 2.83455 2.84805 2.85523 2.85796 2.86060 2.86546 2.86968 2.88364 2.89271 2.90228 2.90405 2.91515 2.92274 2.92891 2.93737 2.94532 2.94954 2.95081 2.95718 2.95790 2.96344 2.96827 2.96977 2.98489 2.99084 2.99174 2.99565 3.00127 3.00974 3.01540 3.01888 3.02345 3.03039 3.04379 3.05243 3.05414 3.05838 3.06766 3.07786 3.07964 3.08675 3.09716 3.09855 3.11116 3.11650 3.12532 3.13479 3.13929 3.14497 3.14773 3.15523 3.16594 3.17755 3.17782 3.18043 3.19024 3.19903 3.20192 3.21252 3.21362 3.21540 3.23350 3.23549 3.24042 3.24469 3.25436 3.25472 3.25897 3.26435 3.27310 3.27654 3.28163 3.28453 3.28895 3.30275 3.30688 3.31197 3.32094 3.32670 3.33542 3.34159 3.34548 3.35195 3.35778 3.36410 3.36903 3.37658 3.38399 3.39098 3.39534 3.40362 3.41395 3.42485 3.43934 3.44523 3.46470 3.46923 3.47164 3.47916 3.49139 3.49251 3.51168 3.51904 3.52289 3.53550 3.53846 3.55358 3.55977 3.57213 3.57438 3.58884 3.59214 3.59750 3.60405 3.60823 3.63043 3.63596 3.64891 3.65394 3.65546 3.66522 3.67820 3.68123 3.69493 3.70563 3.70852 3.72080 3.72248 3.73924 3.74743 3.76063 3.76434 3.76548 3.77859 3.78284 3.79782 3.80726 3.82031 3.82328 3.84852 3.85593 3.86377 3.87980 3.88553 3.89085 3.90708 3.91780 3.91964 3.93310 3.93928 3.94981 3.97032 3.97593 3.98077 4.00550 4.00665 4.02267 4.03259 4.04217 4.04838 4.06019 4.07759 4.09164 4.09883 4.10887 4.11545 4.12702 4.15154 4.15405 4.15773 4.16813 4.18481 4.19439 4.19778 4.22652 4.23551 4.24514 4.25751 4.25966 4.26567 4.28388 4.28886 4.30192 4.31444 4.32421 4.32844 4.33044 4.33850 4.34224 4.35124 4.35544 4.35830 4.36639 4.37142 4.37819 4.38022 4.39153 4.39510 4.39715 4.41010 4.41743 4.41929 4.42408 4.42636 4.43660 4.44313 4.44563 4.45231 4.46736 4.46850 4.48487 4.49882 4.50626 4.51013 4.51606 4.51903 4.52425 4.53428 4.54182 4.54498 4.54717 4.56016 4.56606 4.57351 4.58204 4.58838 4.59872 4.61938 4.62792 4.63724 4.64217 4.65069 4.65562 4.66209 4.68068 4.69198 4.69992 4.70313 4.71222 4.72756 4.74116 4.74469 4.76194 4.77340 4.78255 4.79566 4.79814 4.81445 4.83228 4.83864 4.84551 4.88249 4.90704 4.93365 4.95688 4.96520 4.97882 4.99629 5.00490 5.09710 5.11683 5.11826 5.12639 5.14294 5.18579 5.22513 5.25048 5.28561 5.30785 5.33221 5.37820 5.39407 5.41193 5.42822 5.44826 5.47598 5.49052 5.52772 5.53307 5.54563 5.55912 5.56447 5.57434 5.58265 5.58659 5.60533 5.61935 5.63194 5.68265 5.68442 5.70069 5.71653 5.74071 5.75166 5.75561 5.76399 5.77276 5.77814 5.78702 5.79019 5.80889 5.81001 5.81244 5.82963 5.84565 5.85428 5.85714 5.86311 5.87306 5.90606 5.93124 6.00902 6.03206 6.08821 6.12104 6.14595 6.17719 6.33855 6.36779 6.45320 6.59230 6.64678 6.68535 6.95305 7.07264 7.08689 7.11453 7.15248 7.15439 7.17837 7.19497 7.19954 7.21993 7.22961 7.24752 7.24856 7.26824 7.28049 7.28864 7.29291 7.29433 7.30524 7.32934 7.33050 7.35276 7.36384 7.37853 7.39643 7.41301 7.42152 7.43394 7.44646 7.45395 7.45918 7.46347 7.46835 7.49501 7.52094 7.57113 7.57743 7.58524 7.60286 7.62033 7.62745 7.63391 7.64811 7.65539 7.69516 7.71019 7.71212 7.74264 7.75969 7.76826 7.78341 7.80017 7.81091 7.82408 7.83691 7.84796 7.87330 7.88292 7.91333 7.94339 7.95220 7.98884 8.02525 8.03750 8.04963 8.05262 8.06584 8.07685 8.07865 8.09151 8.10170 8.11495 8.12365 8.13622 8.14674 8.16552 8.17873 8.24485 8.25697 8.26777 8.31121 8.32399 8.36412 8.39723 8.44648 8.45271 8.48245 8.57150 8.60489 8.62123 8.65788 8.69347 8.75025 8.76539 8.84645 9.05951 9.30555 14.41460 14.44399 14.45808 14.46626 14.47284 14.49561 14.59678 14.69165 14.70630 14.81840 14.83552 14.98066 15.05347 15.09086 15.24309 24.11678 24.20278 24.23642 24.33194 24.43019 24.43672 24.44418 24.50614 24.51867 24.55304 24.56755 24.63731 24.67158 24.74675 25.11635 25.16348 25.69052 25.74426 25.76670 50.26079 50.44846 50.51757 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.480174 -0.720484 -0.786690 0.669694 0.068577 -0.376375 -0.453565 -0.467011 -0.642133 0.279236 0.464421 0.370740 -0.492688 -0.620942 -0.020113 0.323208 0.226581 -0.022307 -0.538245 -0.146417 0.040541 -0.542575 0.136813 0.113113 0.143298 0.144019 0.178484 0.140374 0.137277 0.139748 0.124049 0.147979 0.156111 0.128975 0.154550 0.174329 0.152037 0.157723 0.192645 0.162954 0.162344 0.174238 0.141239 0.125866 0.156377 0.135018 0.152643 0.134517 -0.00000 3.1311 3.5453 -0.1373 4.7320 -137.2377 -139.1838 -134.1612 -12.2773 9.7485 -2.5321 -0.3768 -2.3229 2.6997 -12.2773 9.7485 -2.5321 159.4303 16.2833 0.1248 22.2699 66.5879 -28.3459 -15.2954 1.4335 -5.3901 -8.8054 -12753.7566 -1848.3084 -949.8676 -246.0616 177.3644 -78.7688 10.2577 -8.5466 1.3597 -2518.1873 -2235.2058 -463.3749 24.9939 34.0461 -2.1719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin_S CONF189 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6895381 RMSD=5.326e-09 Dipole=1.3080912,1.2260688,0.5015835 Quadrupole=-0.7230691,1.3099592,-0.5868901,-11.5276492,2.2415236,-1.9326351 PG=C01 [X(C19H26O3)] 0 -0.5067227721 0.2782197591 -0.2982575278 0 0.6287414631 -0.6278199977 -2.0274985142 0 -4.5665044153 -1.9656777663 -0.3723952278 0 2.7801127987 -1.1476578354 0.2257595778 0 3.1924244429 0.0229389843 -0.6312562722 0 1.7979398878 0.0115161658 -0.0267180394 0 2.5529425742 -2.4921861747 -0.437622102 0 3.3139322413 -1.2500553914 1.642148201 0 4.1765270877 1.0584365866 -0.1966114258 0 0.6257215812 -0.1595319815 -0.9110681176 0 5.5000827893 0.876464042 -0.1187713139 0 -1.7378025621 0.146712589 -1.0545572285 0 6.4275744906 1.9854605403 0.3047940801 0 6.1735012706 -0.4307623702 -0.4471863374 0 -2.3150226865 -1.2718644718 -1.0290856975 0 -2.7776144701 1.0169899813 -0.3837823631 0 -3.8976878692 0.3270082635 -0.0972843475 0 -3.7275557481 -1.0953084209 -0.4780435564 0 -2.4901786661 2.4579449158 -0.1359093802 0 -5.1704688821 0.8135304683 0.5378976673 0 -5.112175908 0.7213192385 2.0431464305 0 -5.2643914958 1.7493867896 2.8737371867 0 3.1812127882 -0.194258629 -1.6972873294 0 1.6205801973 0.6551998675 0.8267784008 0 3.4982576062 -3.0433064667 -0.4781261293 0 1.8437642451 -3.0941187939 0.1399452201 0 2.1687873381 -2.3915273719 -1.4519808345 0 2.6183886436 -1.8140542085 2.2708496373 0 4.2734591413 -1.7766769182 1.6453238376 0 3.4737411466 -0.2698621273 2.0937330784 0 3.770675331 2.0370319245 0.051577951 0 -1.5388184185 0.4870078976 -2.0747143375 0 7.1589727202 2.2030444069 -0.4823794511 0 5.8878517641 2.9068127977 0.5331617639 0 7.0009822832 1.6937256274 1.1926436424 0 5.4657169582 -1.2053465221 -0.7422984775 0 6.8930125201 -0.2957900463 -1.2631586334 0 6.7441591134 -0.795923482 0.4145898785 0 -1.7415615948 -1.9116192637 -0.3544189123 0 -2.3339131808 -1.7557079137 -2.0060385185 0 -2.235711797 2.9651265252 -1.0734925 0 -1.6186644006 2.5512343737 0.5190444971 0 -3.3306453604 2.9729686672 0.3287032133 0 -5.3880128246 1.8406575086 0.2327826805 0 -5.9842889144 0.1760159472 0.1738639095 0 -4.9253570051 -0.2732578183 2.4420390922 0 -5.2128535139 1.6228581068 3.949239025 0 -5.4534461148 2.7545041564 2.5074395173