Gaussian 16 GINC-BELVIS3 APULGAR Optimization ametoctradin CONF29 water EM64L-G16RevC.01 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 590 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C15H25N5)] C1[X(C15H25N5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 250.19399999999985 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3136,-3.3225,1.0683;1.9787,-2.7987,1.2133;-1.8685,-2.1957,-.191;-1.1858,-4.2143,1.5675;.8994,-4.5994,2.36;-.4465,2.0914,-1.2964;-.1944,.9205,-.3575;-.85,3.3637,-.5637;.2279,-.3492,-1.0979;-1.0941,4.5438,-1.495;.4704,-1.5107,-.1736;-1.4842,5.8182,-.7584;1.735,-1.799,.3729;-1.7242,7.0028,-1.6853;-.6029,-2.3098,.2135;2.9326,-.9792,-.0122;.9436,-3.5537,1.548;-2.1092,8.2704,-.9376;3.6034,-1.5191,-1.2738;-.3928,-4.9373,2.3224;-1.2277,1.8196,-2.0144;.4563,2.2824,-1.8865;.5844,1.189,.3632;-1.0969,.7201,.2288;-1.7544,3.1726,.024;-.0697,3.6282,.1581;1.1249,-.1444,-1.6837;-.5334,-.6091,-1.8397;-.1918,4.7295,-2.0878;-1.8798,4.2835,-2.2125;-.6991,6.0761,-.0392;-2.3876,5.634,-.1667;-2.5096,6.7477,-2.4031;-.8221,7.1873,-2.2766;3.644,-1.0059,.8136;2.6581,.066,-.1572;-1.3263,8.5707,-.2384;-2.2765,9.1052,-1.6195;-3.0257,8.1282,-.3617;3.9288,-2.5503,-1.1357;4.4818,-.9238,-1.5232;2.9303,-1.4937,-2.1317;-2.5861,-2.7513,.2462;-2.1641,-1.3763,-.6926;-.7892,-5.7695,2.8843; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3889040/Gau-29794.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3889040/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/ametoctradin/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 ametoctradin CONF29 water 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 -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 1 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 20 4 15 17 13 17 15 43 44 20 17 20 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 15 14 31 32 16 18 33 34 19 35 36 37 38 39 40 41 42 45 1.3436 1.3564 1.3653 1.3285 1.3241 1.3336 1.0073 1.0052 1.3119 1.3247 1.3362 1.5218 1.5227 1.0953 1.0954 1.5293 1.0945 1.0947 1.523 1.0954 1.0953 1.5041 1.0907 1.0943 1.5228 1.0955 1.0954 1.4074 1.3929 1.5231 1.0955 1.0956 1.5016 1.5211 1.0942 1.0943 1.5274 1.0904 1.0904 1.0918 1.0908 1.0917 1.0901 1.09 1.0907 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 15 13 15 15 43 1 17 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 13 10 10 10 14 14 31 2 2 11 12 12 12 18 18 33 1 1 3 13 13 13 19 19 35 1 1 2 14 14 14 37 37 38 16 16 16 40 40 41 4 4 5 1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 15 17 17 17 43 44 44 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 31 32 31 32 32 11 16 16 18 33 34 33 34 34 3 11 11 19 35 36 35 36 36 2 5 5 37 38 39 38 39 39 40 41 42 41 42 42 5 45 45 126.2464 110.7808 122.9702 116.4571 119.8149 120.0145 117.1769 100.7895 102.3894 112.9497 109.3672 109.2668 109.5021 109.3891 106.1376 112.6984 109.5945 109.5544 109.0249 109.5678 106.1904 113.3072 109.341 109.2709 109.3274 109.2726 106.0662 112.8415 109.3403 109.4654 110.0282 110.2063 104.6342 113.1856 109.2847 109.3505 109.3187 109.3917 106.0616 122.7957 119.3089 117.8353 113.384 109.3312 109.3738 109.2274 109.2411 106.0194 124.3684 115.2651 120.345 112.8836 109.3275 109.2729 109.572 109.5011 106.0541 117.2204 116.044 126.7198 111.6619 108.2238 110.8944 109.2966 109.8492 106.7675 122.3076 108.5635 129.1261 111.2526 111.6752 111.3043 107.4413 107.4509 107.4993 111.1442 110.4767 111.7421 107.7609 107.8132 107.7393 117.4765 120.1599 122.3635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 17 4 4 17 17 4 4 15 15 17 17 13 13 43 43 44 44 1 1 20 20 17 17 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 8 8 8 29 29 29 30 30 30 9 9 15 15 9 9 13 13 10 10 10 31 31 31 32 32 32 2 2 2 11 11 11 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 4 15 15 15 15 17 17 17 17 13 13 17 17 15 15 15 15 20 20 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 3 11 3 11 2 5 2 5 11 16 1 5 1 11 1 11 5 45 1 2 4 45 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 15 13 15 13 15 14 31 32 14 31 32 14 31 32 2 16 2 16 1 3 1 3 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -179.5612 -0.1414 -1.1548 -179.8085 179.4919 0.8381 -179.2919 0.1602 0.1503 179.6024 -0.3862 -178.6979 -0.3932 -179.7236 9.5673 -171.9418 169.4496 -12.0594 0.0828 -179.9335 -0.0988 179.3042 0.0093 -179.974 -179.26 -57.6616 58.4756 58.523 -179.8786 -63.7413 -57.26 64.3383 -179.5244 179.5626 -58.2192 57.4661 -58.296 63.9221 179.6074 57.6315 179.8496 -64.4651 -179.6753 57.5259 -56.5558 58.4039 -64.3949 -178.4767 -57.4185 179.7827 65.7009 -179.4341 -57.3512 58.3415 58.3402 -179.5769 -63.8842 -57.3385 64.7444 -179.5629 -91.4764 85.6432 30.9377 -151.9428 145.8171 -37.0633 179.7759 57.641 -58.0403 57.7121 -64.4228 179.8959 -58.0226 179.8424 64.1611 178.5331 -3.2361 1.3735 179.6042 -178.7672 2.7263 -1.5052 179.9883 -179.8423 57.9248 -57.7396 -57.6496 -179.8825 64.4531 57.9001 -64.3327 -179.9971 91.2598 -29.0791 -145.8736 -87.1254 152.5357 35.7413 59.9705 -179.9864 -59.8342 -177.9339 -57.8908 62.2614 -62.0039 58.0391 178.1914 -59.1826 -178.7566 61.3052 60.5258 -59.0482 -178.9864 177.3568 57.7829 -62.1554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 610 A 590 A 920 610 1508.5071601479 45 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= 590 RedAO= T EigKep= 2.77D-06 NBF= 590 NBsUse= 588 1.00D-06 EigRej= 9.51D-07 NBFU= 588 Berny optimization. local minimum Step number 11 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00389 0.00402 0.00460 0.00464 0.00464 0.00466 0.00485 0.00486 0.00725 0.00928 0.01569 0.01713 0.02138 0.02186 0.02309 0.02429 0.02511 0.02533 0.02647 0.02692 0.03521 0.03533 0.03535 0.03565 0.03579 0.03586 0.03933 0.04232 0.04512 0.04799 0.04880 0.04884 0.04884 0.04895 0.04898 0.05390 0.05479 0.05533 0.05541 0.05606 0.05637 0.08389 0.08452 0.08478 0.08516 0.08518 0.08537 0.09334 0.09475 0.12278 0.12298 0.12318 0.12326 0.12337 0.12368 0.12729 0.13432 0.15344 0.15853 0.15999 0.16000 0.16001 0.16003 0.16004 0.16054 0.16218 0.21307 0.21833 0.21907 0.21914 0.21915 0.21918 0.21975 0.22264 0.22566 0.24068 0.24739 0.24987 0.25033 0.25853 0.26371 0.29480 0.29632 0.30056 0.30071 0.30094 0.30108 0.30206 0.30376 0.31234 0.32114 0.34175 0.34178 0.34185 0.34193 0.34197 0.34199 0.34203 0.34211 0.34256 0.34288 0.34324 0.34330 0.34337 0.34455 0.34609 0.34626 0.34734 0.34749 0.34765 0.34791 0.34805 0.34895 0.36120 0.36487 0.37097 0.42433 0.45845 0.46441 0.46709 0.47781 0.51006 0.54468 0.56102 0.57973 0.60180 0.61466 0.66345 -7.86445599e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 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2.07477 2.85158 2.89175 2.07288 2.07285 2.90706 2.06320 2.06254 2.06960 2.06785 2.06961 2.06584 2.06574 2.06575 2.04021 2.21215 1.92997 2.14104 2.03266 2.07087 2.08156 2.04474 1.76510 1.80073 1.97501 1.90635 1.90541 1.90829 1.90852 1.85651 1.96659 1.91453 1.91286 1.89949 1.90854 1.85866 1.97947 1.90581 1.90596 1.90662 1.90648 1.85540 1.97117 1.90692 1.90736 1.91908 1.91658 1.83795 1.97935 1.90620 1.90625 1.90641 1.90635 1.85518 2.14344 2.07703 2.06177 1.98147 1.90698 1.90691 1.90485 1.90481 1.85454 2.16688 2.00925 2.10669 1.97185 1.90481 1.90483 1.91161 1.91159 1.85549 2.04398 2.02722 2.21152 1.95282 1.88361 1.92793 1.90919 1.91600 1.87219 2.13639 1.88895 2.25779 1.93745 1.94724 1.93746 1.88037 1.87810 1.88035 1.93366 1.92481 1.94256 1.88782 1.88584 1.88743 2.04002 2.10055 2.14261 -3.13832 -0.00267 -0.02383 -3.13499 3.12437 0.01321 -3.12849 0.00269 0.00745 3.13863 -0.00784 -3.12036 -0.01024 -3.13904 0.21455 -2.96112 2.91054 -0.26512 0.00188 -3.13988 -0.00141 3.12881 -0.00033 3.14142 -3.14108 -1.02208 1.01273 1.01199 3.13099 -1.11739 -1.01137 1.10764 -3.14075 3.13875 -1.01383 1.00821 -1.01541 1.11520 3.13724 1.01077 3.14138 -1.11977 -3.12973 1.01171 -0.99087 1.02593 -1.11581 -3.11840 -0.99791 -3.13965 1.14095 3.14005 -1.01260 1.00955 1.00988 3.14042 -1.12061 -1.01289 1.11765 3.13980 -1.61057 1.48340 0.52439 -2.66483 2.53892 -0.65030 -3.14159 1.01105 -1.01114 1.01118 -1.11937 -3.14156 -1.01115 3.14149 1.11930 3.12265 -0.04955 0.02829 3.13927 -3.12539 0.04999 -0.02919 -3.13699 3.14147 1.01035 -1.01061 -1.00999 -3.14110 1.12111 1.00986 -1.12126 3.14096 1.59063 -0.51065 -2.55234 -1.52299 2.65892 0.61723 1.04491 -3.14075 -1.04323 -3.11098 -1.01345 1.08406 -1.08240 1.01513 3.11265 -1.04268 -3.13225 1.05609 1.04362 -1.04596 -3.14080 3.09351 1.00394 -1.09091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.001773 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.872808e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 20 4 15 17 13 17 15 43 44 20 17 20 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 15 14 31 32 16 18 33 34 19 35 36 37 38 39 40 41 42 45 1.3698 1.3667 1.3804 1.3444 1.3305 1.3469 1.0102 1.0086 1.3283 1.3446 1.3502 1.5295 1.5309 1.0976 1.0976 1.5394 1.0961 1.0964 1.5312 1.0977 1.0977 1.5121 1.0906 1.0955 1.531 1.0977 1.0978 1.4134 1.4006 1.5315 1.0979 1.0979 1.509 1.5302 1.0969 1.0969 1.5383 1.0918 1.0915 1.0952 1.0943 1.0952 1.0932 1.0932 1.0932 1.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 15 13 15 15 43 1 17 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 13 10 10 10 14 14 31 2 2 11 12 12 12 18 18 33 1 1 3 13 13 13 19 19 35 1 1 2 14 14 14 37 37 38 16 16 16 40 40 41 4 4 5 1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 15 17 17 17 43 44 44 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 31 32 31 32 32 11 16 16 18 33 34 33 34 34 3 11 11 19 35 36 35 36 36 2 5 5 37 38 39 38 39 39 40 41 42 41 42 42 5 45 45 126.7462 110.581 122.672 116.4606 118.6615 119.2682 117.1475 101.1306 103.1764 113.1584 109.2274 109.1722 109.3381 109.3516 106.3672 112.6806 109.6933 109.5992 108.8358 109.3499 106.4887 113.4158 109.1955 109.2045 109.242 109.2339 106.3034 112.9409 109.2631 109.2843 109.95 109.8155 105.3015 113.4072 109.218 109.2211 109.2306 109.2265 106.2913 122.8095 119.006 118.1306 113.5301 109.2624 109.2584 109.1407 109.1383 106.2544 124.1546 115.1201 120.7037 112.9792 109.1385 109.1394 109.5281 109.5269 106.3086 117.1184 116.1503 126.7048 111.8879 107.9244 110.4599 109.3958 109.7754 107.2654 122.4085 108.2245 129.3638 111.0104 111.5687 111.0108 107.7352 107.6054 107.7341 110.7965 110.2871 111.2971 108.1615 108.0498 108.139 116.8871 120.3492 122.7637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 17 4 4 17 17 4 4 15 15 17 17 13 13 43 43 44 44 1 1 20 20 17 17 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 8 8 8 29 29 29 30 30 30 9 9 15 15 9 9 13 13 10 10 10 31 31 31 32 32 32 2 2 2 11 11 11 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 4 4 15 15 15 15 17 17 17 17 13 13 17 17 15 15 15 15 20 20 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 3 11 3 11 2 5 2 5 11 16 1 5 1 11 1 11 5 45 1 2 4 45 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 15 13 15 13 15 14 31 32 14 31 32 14 31 32 2 16 2 16 1 3 1 3 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -179.828 -0.1583 -1.3661 -179.6214 179.0012 0.7458 -179.2467 0.1571 0.4389 179.8428 -0.462 -178.7751 -0.5865 -179.8541 12.2766 -169.6768 166.7573 -15.1962 0.1139 -179.9027 -0.0798 179.2692 -0.0239 179.9932 -179.9673 -58.5523 58.0275 57.985 179.4001 -64.0202 -57.9423 63.4727 -179.9475 179.8256 -58.098 57.7531 -58.1886 63.8877 179.7389 57.901 179.9774 -64.1715 -179.3369 57.9526 -56.7838 58.762 -63.9485 -178.6849 -57.191 -179.9015 65.3621 179.915 -58.0126 57.8458 57.8645 179.9369 -64.2047 -58.0289 64.0435 179.9019 -92.2808 84.998 30.0459 -152.6753 145.4633 -37.258 -180.0051 57.9218 -57.9381 57.9295 -64.1436 -180.0034 -57.9389 179.988 64.1281 178.9359 -2.8405 1.6346 179.8582 -179.0802 2.8567 -1.6736 -179.7367 179.9923 57.8867 -57.9031 -57.8671 -179.9726 64.2376 57.8586 -64.247 179.9632 91.1135 -29.2909 -146.2672 -87.263 152.3326 35.3564 59.8692 -179.9517 -59.7736 -178.244 -58.0648 62.1132 -62.0178 58.1613 178.3394 -59.7256 -179.4524 60.525 59.8171 -59.9096 -179.9323 177.2661 57.5394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0411140078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3136,-3.3225,1.0683;1.9787,-2.7987,1.2133;-1.8685,-2.1957,-.191;-1.1858,-4.2143,1.5675;.8994,-4.5994,2.36;-.4465,2.0914,-1.2964;-.1944,.9205,-.3575;-.85,3.3637,-.5637;.2279,-.3492,-1.0979;-1.0942,4.5438,-1.495;.4704,-1.5107,-.1735;-1.4842,5.8182,-.7584;1.735,-1.799,.3729;-1.7242,7.0028,-1.6853;-.6029,-2.3098,.2135;2.9326,-.9792,-.0122;.9436,-3.5537,1.548;-2.1092,8.2704,-.9376;3.6034,-1.5191,-1.2739;-.3928,-4.9373,2.3224;-1.2277,1.8196,-2.0144;.4563,2.2824,-1.8865;.5844,1.189,.3632;-1.0969,.7201,.2288;-1.7544,3.1726,.024;-.0697,3.6282,.1581;1.1249,-.1444,-1.6837;-.5334,-.6091,-1.8397;-.1918,4.7295,-2.0878;-1.8798,4.2835,-2.2125;-.6991,6.0761,-.0392;-2.3876,5.634,-.1667;-2.5096,6.7477,-2.4031;-.8221,7.1873,-2.2766;3.644,-1.0059,.8137;2.6581,.066,-.1572;-1.3263,8.5707,-.2384;-2.2765,9.1052,-1.6195;-3.0257,8.1282,-.3617;3.9288,-2.5503,-1.1357;4.4818,-.9238,-1.5232;2.9303,-1.4937,-2.1317;-2.5861,-2.7513,.2462;-2.1641,-1.3763,-.6926;-.7892,-5.7695,2.8844; 0.000000 2.355792 0.000000 2.296375 4.139639 0.000000 1.343620 3.484690 2.762861 0.000000 2.184125 2.392082 4.466204 2.263713 0.000000 5.909283 6.007769 4.650056 6.964953 7.742588 0.000000 4.477753 4.585009 3.541337 5.572713 6.249074 1.521848 0.000000 6.903370 7.009610 5.664180 7.879169 8.661407 1.522651 2.538027 0.000000 3.718318 3.795626 2.937177 4.903258 5.520134 2.539859 1.529285 3.902974 0.000000 8.310145 8.407716 6.908016 9.278592 10.120966 2.544241 3.902779 1.523021 5.084017 0.000000 2.332227 2.420129 2.437255 3.617140 4.017796 3.882912 2.527225 5.065192 1.504109 6.391536 0.000000 9.394693 9.493722 8.043162 10.302973 11.132554 3.905838 5.080553 2.542595 6.409692 1.522810 7.607672 0.000000 2.645990 1.328548 3.668904 3.973888 3.533951 4.762462 3.413509 5.849234 2.556656 7.191993 1.407438 8.346610 0.000000 10.778885 10.871194 9.320213 11.691669 12.564223 5.089780 6.410753 3.907079 7.629443 2.545581 8.920910 1.523125 9.678570 0.000000 1.356424 2.811213 1.333626 2.408393 3.479450 4.655615 3.305725 5.731824 2.500762 7.080413 1.392934 8.233247 2.398324 9.570154 0.000000 4.146875 2.392220 4.956120 5.470199 4.781975 4.743036 3.675123 5.785642 2.981788 6.994087 2.524096 8.140662 1.501591 9.391363 3.784347 0.000000 1.365270 1.324147 3.574351 2.229562 1.324720 6.472211 4.994413 7.451594 4.216774 8.887133 2.713122 9.952190 2.255203 11.358275 2.391536 3.608127 0.000000 11.901364 11.994229 10.495394 12.766980 13.621953 6.408822 7.617309 5.079433 8.932257 3.902360 10.144386 2.536868 10.857635 1.521147 10.748677 10.575025 12.462160 0.000000 4.907217 3.234723 5.618951 6.186612 5.477654 5.425658 4.605917 6.646720 3.576783 7.672948 3.320577 8.943446 2.506210 10.058570 4.531026 1.527435 4.379165 11.339310 0.000000 2.046087 3.380442 4.001356 1.311938 1.336241 7.905720 6.444746 8.800260 5.756179 10.244753 4.326185 11.241139 4.263414 12.664899 3.375643 5.672346 2.073646 13.711857 6.370784 0.000000 6.064574 6.482814 4.456185 7.017081 8.053740 1.095251 2.149673 2.152098 2.768076 2.776522 4.166900 4.199144 5.250778 5.217407 4.733434 5.399049 6.802652 6.599216 5.918938 8.072106 0.000000 6.382674 6.143626 5.322880 7.538855 8.098672 1.095407 2.148505 2.150773 2.756722 2.769709 4.162018 4.188152 4.837151 5.203629 5.159485 4.503670 6.789169 6.583199 4.972961 8.399964 1.751119 0.000000 4.653733 4.309145 4.216616 5.812042 6.131272 2.152022 1.094515 2.765116 2.151265 4.186274 2.754957 5.192933 3.201955 6.582238 3.697781 3.218162 4.901615 7.687191 4.373583 6.505741 3.055124 2.504617 0.000000 4.202466 4.775998 3.045182 5.113542 6.068308 2.151676 1.094737 2.770882 2.158377 4.194336 2.755897 5.207292 3.792937 6.597744 3.069919 4.379827 4.916159 7.706636 5.418903 6.073241 2.501553 3.054181 1.750601 0.000000 6.734432 7.141886 5.373764 7.567828 8.538367 2.150135 2.766055 1.095376 4.194216 2.150286 5.188697 2.772137 6.083975 4.194457 5.605217 6.261564 7.405673 5.199811 7.238940 8.538497 2.502656 3.054536 3.085356 2.547364 0.000000 7.014240 6.827443 6.105280 8.045899 8.572092 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0.6951426 0.1027577 0.0942971 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= 597 597 597 597 597 MxSgAt= 45 MxSgA2= 45. 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= 590 RedAO= T EigKep= 1.02D-06 NBF= 590 NBsUse= 589 1.00D-06 EigRej= 4.00D-07 NBFU= 589 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= 593 593 593 593 593 MxSgAt= 45 MxSgA2= 45. 1 3.29829468e+00 -9.10959822e-01 1.81786769e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 7 7 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 -0.000209345 0.006483666 -0.004998218 0.008803457 -0.004403865 0.005644650 -0.010126436 0.000761035 -0.003829561 -0.017801516 -0.003778407 -0.001156038 0.008602620 -0.009221351 0.009293933 0.000297210 -0.000273265 -0.001453685 -0.000666078 0.000949507 0.002308529 -0.000242403 0.000111425 0.001309201 0.001371239 -0.000662071 -0.004121115 0.000238963 -0.000144562 -0.001290385 0.000279639 0.000904091 -0.001803949 -0.000240769 0.000154237 0.001293212 0.000946484 0.008510610 -0.004965379 0.000119328 0.000525180 -0.001888233 0.004045759 0.004640137 -0.002539016 0.002071667 0.003609500 0.001822562 0.006528798 0.004500818 -0.002264275 -0.000765295 0.003161748 0.000775911 0.002428504 -0.000737030 -0.003893050 -0.003303131 -0.015140137 0.011052618 -0.001324475 -0.000425217 -0.000916505 0.001426778 0.000282045 -0.000655043 0.001070207 0.000114455 0.000663289 -0.001147050 -0.000549794 0.000494470 -0.001436546 -0.000366538 0.000700996 0.001336920 0.000383087 0.000906669 0.000343987 0.000234526 0.000297886 -0.001363932 -0.000519546 -0.000136026 0.001441477 0.000360558 -0.000674252 -0.001356396 -0.000392623 -0.000919685 0.001341382 0.000444812 0.000920972 -0.001488895 -0.000329184 0.000710520 -0.001481872 -0.000657614 -0.001041499 0.001679530 0.000165903 -0.000833795 0.000486086 -0.000511350 0.001117456 -0.000624207 0.000645184 -0.000338813 0.001818751 0.000286841 0.001504261 -0.000411051 0.001809776 -0.001629612 -0.002004639 -0.000692226 0.001208699 0.000355696 -0.002131167 0.000704614 0.001860049 0.001453599 -0.000415372 -0.001578903 0.000033109 -0.001096982 -0.000958463 -0.001629352 0.001389483 -0.000161571 0.002379496 -0.001457531 -0.000201556 -0.000340048 0.000198086 0.017801516 0.003488284 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.731504365592 -860.731506544683 -0.000002179091 -860.731506546194 -0.000000001511 -860.731506573791 -0.000000027597 -860.731506575469 -0.000000001678 -860.731506575760 -0.000000000291 -860.731506575758 0.000000000001 -860.731506575735 0.000000000024 -860.731506575751 -0.000000000017 -860.731506576 9 8.568039909873e+02 -4.992861472123e+03 1.777833989872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245966894 LenY= 4245594184 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) PT65852.500S 2022-06-17T19:13:54.000 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 N N N N N 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 0.106278 -0.260995 -0.553268 -0.292698 -0.325094 -0.113650 -0.458516 -0.014767 -0.544685 -0.223957 0.147207 -0.447290 0.084577 -0.267396 0.166003 -0.428252 0.367751 -0.663869 -0.505558 0.014639 0.152500 0.153016 0.157442 0.161763 0.149951 0.149092 0.168975 0.166219 0.147119 0.147513 0.145912 0.145897 0.141772 0.141908 0.164827 0.178144 0.141048 0.144670 0.141021 0.155509 0.155853 0.150160 0.341813 0.341514 0.169904 -0.00000 -14.41929 -14.34782 -14.34710 -14.31453 -14.30973 -10.28614 -10.27467 -10.23332 -10.23063 -10.18964 -10.17083 -10.16850 -10.15924 -10.15730 -10.15458 -10.15422 -10.15280 -10.15213 -10.15185 -10.14852 -1.10301 -0.97405 -0.95749 -0.90418 -0.84166 -0.82109 -0.80117 -0.77949 -0.76124 -0.73886 -0.70292 -0.67277 -0.66677 -0.64285 -0.62264 -0.60225 -0.58990 -0.58201 -0.57056 -0.56721 -0.53588 -0.51489 -0.50455 -0.49798 -0.47781 -0.46368 -0.45386 -0.43526 -0.43362 -0.42637 -0.42301 -0.42032 -0.41221 -0.39843 -0.39488 -0.38721 -0.38014 -0.37078 -0.35767 -0.35538 -0.35427 -0.35036 -0.34682 -0.34330 -0.32907 -0.32857 -0.31815 -0.31710 -0.31348 -0.30691 -0.30160 -0.30029 -0.28225 -0.26364 -0.22823 -0.04042 -0.01939 0.00376 0.01680 0.01806 0.01923 0.02303 0.02989 0.03457 0.03533 0.03643 0.04164 0.04387 0.04791 0.05168 0.05471 0.05950 0.06305 0.06654 0.07025 0.07426 0.07759 0.07926 0.08217 0.08400 0.08722 0.09227 0.09906 0.10052 0.10267 0.10436 0.10777 0.11343 0.11513 0.12028 0.12317 0.12636 0.12817 0.13121 0.13245 0.13994 0.14541 0.14757 0.15442 0.15628 0.15969 0.16640 0.16813 0.17075 0.17545 0.17637 0.17766 0.18450 0.18597 0.18749 0.18977 0.19315 0.19631 0.19878 0.20051 0.20136 0.20314 0.20388 0.21025 0.21264 0.21526 0.21584 0.22099 0.22297 0.22384 0.22634 0.23006 0.23211 0.23388 0.23694 0.23844 0.24000 0.24094 0.24524 0.24628 0.24942 0.25524 0.25562 0.26224 0.26496 0.26639 0.26712 0.26912 0.27241 0.27762 0.28118 0.28616 0.28817 0.29124 0.29416 0.29519 0.29821 0.30312 0.30574 0.31125 0.31791 0.32129 0.32716 0.32782 0.33001 0.33238 0.33549 0.33858 0.34605 0.34988 0.35617 0.35864 0.36058 0.36744 0.37148 0.37701 0.38343 0.38775 0.39532 0.40149 0.40478 0.41312 0.41603 0.42480 0.42830 0.43040 0.43701 0.43861 0.44639 0.44722 0.46820 0.47469 0.48497 0.48777 0.49060 0.50821 0.51440 0.51859 0.54278 0.54643 0.55548 0.55795 0.56573 0.56937 0.57956 0.58037 0.59033 0.59983 0.60707 0.60897 0.61500 0.62102 0.62449 0.63082 0.64547 0.64674 0.65267 0.65763 0.66186 0.66503 0.66843 0.67010 0.67648 0.68067 0.68202 0.68306 0.68603 0.69155 0.69468 0.69604 0.70480 0.70974 0.71504 0.71801 0.72153 0.72844 0.73790 0.74387 0.74843 0.75293 0.75907 0.76337 0.76784 0.76994 0.77357 0.78106 0.78698 0.78987 0.79127 0.79959 0.80860 0.81613 0.81939 0.82702 0.83879 0.85227 0.86214 0.86423 0.87009 0.87593 0.88808 0.89631 0.90252 0.90627 0.91104 0.91725 0.92791 0.93609 0.93935 0.94672 0.96170 0.96722 0.97919 0.98653 0.99587 1.00492 1.01315 1.02653 1.03209 1.03759 1.04366 1.04450 1.05051 1.06117 1.07316 1.07846 1.08600 1.08945 1.12310 1.13035 1.14830 1.16004 1.17001 1.18951 1.20245 1.21783 1.23023 1.24068 1.24888 1.26224 1.27058 1.27305 1.28409 1.28886 1.29920 1.31631 1.33091 1.34209 1.34737 1.36141 1.36847 1.37588 1.39051 1.42701 1.45423 1.46526 1.47022 1.47481 1.47918 1.49449 1.49610 1.51743 1.52265 1.53672 1.53984 1.54185 1.54846 1.55152 1.56182 1.56926 1.57085 1.57648 1.58985 1.59254 1.59841 1.60924 1.61155 1.61894 1.62115 1.62919 1.63949 1.64389 1.65145 1.65697 1.66447 1.67184 1.67614 1.68414 1.68689 1.69152 1.70037 1.71054 1.71143 1.71755 1.73586 1.73963 1.74391 1.74938 1.75317 1.75774 1.76163 1.77146 1.78315 1.79230 1.79916 1.80704 1.80969 1.82466 1.83227 1.85142 1.85962 1.86712 1.87504 1.88487 1.89092 1.89533 1.90857 1.91354 1.92461 1.93377 1.94044 1.95319 1.95981 1.96898 1.98448 2.00913 2.01662 2.06488 2.07129 2.07296 2.08288 2.09008 2.12222 2.13109 2.13421 2.14880 2.15014 2.16322 2.17395 2.17754 2.18153 2.20542 2.21500 2.22050 2.23146 2.23935 2.26237 2.26439 2.28361 2.29064 2.29651 2.30764 2.31840 2.33184 2.33443 2.34533 2.36657 2.37491 2.37898 2.38608 2.39452 2.40553 2.41909 2.42121 2.42514 2.44764 2.45512 2.46315 2.47860 2.48834 2.49479 2.51779 2.52072 2.52798 2.53410 2.54663 2.55190 2.55670 2.56631 2.57469 2.58297 2.59125 2.59380 2.60852 2.61350 2.61622 2.62426 2.63051 2.64184 2.64588 2.64837 2.65240 2.67050 2.67640 2.67918 2.68576 2.69800 2.70614 2.71619 2.72520 2.73645 2.74149 2.74367 2.74934 2.75583 2.76540 2.76701 2.77716 2.79672 2.80620 2.81296 2.81982 2.82283 2.83717 2.85248 2.85912 2.86627 2.88142 2.89262 2.90288 2.90859 2.91394 2.92189 2.93065 2.94070 2.94656 2.95763 2.96741 2.97806 2.98207 3.00548 3.03055 3.05032 3.07653 3.07977 3.08452 3.10382 3.12204 3.14187 3.17204 3.18592 3.23745 3.29984 3.32121 3.36723 3.37287 3.39259 3.44804 3.45723 3.50621 3.53692 3.58202 3.65713 3.66764 3.72030 3.77365 3.78150 3.79201 3.79994 3.81125 3.81967 3.82028 3.82517 3.83438 3.85086 3.86423 3.87330 3.89547 3.90367 3.90610 3.93948 3.96936 3.98120 3.99280 4.07218 4.09527 4.13611 4.14290 4.20105 4.22084 4.24549 4.28844 4.35964 4.39787 4.41305 4.45789 4.49638 4.64577 4.71154 4.79012 4.96110 5.26789 5.34082 5.42661 23.70575 23.88410 23.88647 23.90131 23.90624 23.90947 23.91416 23.92065 23.93330 23.93396 23.94261 23.96500 23.98228 24.00762 24.08989 35.48360 35.53700 35.68065 35.70269 35.73568 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 N N N N N 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 0.139083 -0.234808 -0.530098 -0.326132 -0.332851 -0.155430 -0.302097 -0.114475 -1.464960 -0.203157 1.433754 -0.454182 -0.252057 -0.264665 -0.082450 -0.416347 0.440204 -0.665818 -0.498090 0.022656 0.153360 0.154334 0.158406 0.160450 0.151429 0.151306 0.181642 0.178783 0.148124 0.147894 0.146688 0.146560 0.142469 0.142713 0.166508 0.179964 0.141961 0.145914 0.141966 0.157127 0.156882 0.151625 0.339062 0.338550 0.178202 -0.00000 3.40627508e+00 -8.15427948e-01 1.71623563e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6579 -2.0726 4.3622 9.9138 -173.7969 -116.6985 -129.3888 8.1538 -12.4795 -1.0238 -33.8355 23.2629 10.5726 8.1538 -12.4795 -1.0238 200.4628 -10.4063 13.6190 -0.9805 -45.6743 72.6907 23.0554 -8.2130 9.6294 -20.3404 -15000.9992 -1706.8347 -592.5717 395.0547 -264.6394 33.1230 -33.6583 -40.3736 -13.7554 -2540.4129 -2536.8995 -386.5347 71.7338 8.2119 21.9278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.7315066 3.704E-9 1.547E-5 11.648408,-15.3048233,3.6564153,15.089377,-7.0840112,12.2785717 C01 [X(C15H25N5)] -1.9512711 2.6497422 -2.0939209 0.000042231 0.000009358 -0.000005899 -0.000039082 0.000000410 0.000002435 -0.000044401 0.000006905 0.000000675 0.000016114 -0.000008673 -0.000001210 0.000038500 0.000008886 -0.000004114 0.000000944 -0.000007470 -0.000019829 -0.000008799 0.000009675 0.000030018 -0.000003857 0.000003007 0.000016832 0.000011763 -0.000004106 -0.000039308 -0.000000019 -0.000001285 -0.000017833 -0.000036026 -0.000047567 0.000033136 -0.000002803 0.000002632 0.000018691 0.000007991 -0.000021257 -0.000011232 0.000002868 -0.000006449 -0.000021819 0.000049638 0.000045143 -0.000011967 -0.000003785 0.000019504 0.000017948 -0.000039608 -0.000000507 -0.000002106 -0.000007515 0.000026111 0.000011658 0.000010305 -0.000008821 -0.000033672 -0.000030336 0.000002723 0.000014641 0.000003495 0.000001649 0.000010158 -0.000007792 -0.000000517 0.000009512 -0.000000341 -0.000005524 -0.000013692 0.000009226 0.000004811 -0.000007148 0.000008164 0.000001690 -0.000006601 -0.000002703 -0.000002183 -0.000012365 -0.000015260 0.000007197 0.000012011 0.000002540 -0.000001933 0.000013970 -0.000007842 -0.000001061 0.000008528 0.000003564 0.000001010 0.000009988 -0.000003203 -0.000001541 -0.000011828 0.000007813 0.000001732 -0.000007816 0.000002834 0.000001641 0.000010930 -0.000008293 -0.000001400 0.000007576 -0.000000435 -0.000009704 -0.000016776 0.000005056 -0.000001438 -0.000000089 -0.000004313 -0.000006814 -0.000010073 0.000001265 -0.000007821 0.000004058 0.000010254 -0.000002326 -0.000006397 -0.000007157 0.000010166 0.000003210 -0.000012810 -0.000002741 0.000003050 0.000006066 -0.000004784 0.000008825 0.000020446 -0.000002403 0.000010632 0.000015238 -0.000010099 0.000002304 0.000010066 0.000004173 0.000000987 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3293,-3.3392,1.0738;1.9925,-2.8531,1.2059;-1.8831,-2.1694,-.1822;-1.2241,-4.2415,1.5854;.8817,-4.6671,2.3561;-.4205,2.1088,-1.2901;-.168,.9309,-.3476;-.8361,3.3874,-.5579;.2499,-.3483,-1.0951;-1.0863,4.5717,-1.4957;.4855,-1.521,-.1701;-1.5039,5.8497,-.7634;1.7563,-1.8305,.3657;-1.7548,7.0361,-1.6987;-.6057,-2.3067,.222;2.9721,-1.024,-.0195;.9427,-3.5978,1.5433;-2.1715,8.3063,-.954;3.6388,-1.5655,-1.2957;-.4277,-4.9958,2.3346;-1.2002,1.8335,-2.0119;.4876,2.3035,-1.875;.6175,1.194,.3701;-1.0717,.7297,.2398;-1.7445,3.19,.0258;-.0572,3.6581,.1665;1.1497,-.1471,-1.6775;-.5197,-.6049,-1.8314;-.1772,4.7695,-2.0784;-1.8641,4.3001,-2.2212;-.7265,6.1217,-.0374;-2.4132,5.6524,-.1804;-2.5319,6.7645,-2.4237;-.8462,7.2337,-2.2806;3.6824,-1.0707,.8084;2.7055,.0252,-.1588;-1.3974,8.6173,-.2445;-2.3454,9.1381,-1.6434;-3.0945,8.1442,-.3872;3.9565,-2.6024,-1.1576;4.5204,-.9693,-1.545;2.9533,-1.5318,-2.1466;-2.6012,-2.6976,.2932;-2.1663,-1.3168,-.6407;-.8306,-5.8279,2.8922; Gaussian 16 GINC-BELVIS3 APULGAR Optimization ametoctradin CONF29 water EM64L-G16RevC.01 129 C1[X(C15H25N5)] 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 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3293,-3.3392,1.0738;1.9925,-2.8531,1.2059;-1.8831,-2.1694,-.1822;-1.2241,-4.2415,1.5854;.8817,-4.6671,2.3561;-.4205,2.1088,-1.2901;-.168,.9309,-.3476;-.8361,3.3874,-.5579;.2499,-.3483,-1.0951;-1.0863,4.5717,-1.4957;.4855,-1.521,-.1701;-1.5039,5.8497,-.7634;1.7563,-1.8305,.3657;-1.7548,7.0361,-1.6987;-.6057,-2.3067,.222;2.9721,-1.024,-.0195;.9427,-3.5978,1.5433;-2.1715,8.3063,-.954;3.6388,-1.5655,-1.2957;-.4277,-4.9958,2.3346;-1.2002,1.8335,-2.0119;.4876,2.3035,-1.875;.6175,1.194,.3701;-1.0717,.7297,.2398;-1.7445,3.19,.0258;-.0572,3.6581,.1665;1.1497,-.1471,-1.6775;-.5197,-.6049,-1.8314;-.1772,4.7695,-2.0784;-1.8641,4.3001,-2.2212;-.7265,6.1217,-.0374;-2.4132,5.6524,-.1804;-2.5319,6.7645,-2.4237;-.8462,7.2337,-2.2806;3.6824,-1.0707,.8084;2.7055,.0252,-.1588;-1.3974,8.6173,-.2445;-2.3454,9.1381,-1.6434;-3.0945,8.1442,-.3872;3.9565,-2.6024,-1.1576;4.5204,-.9693,-1.545;2.9533,-1.5318,-2.1466;-2.6012,-2.6976,.2932;-2.1663,-1.3168,-.6407;-.8306,-5.8279,2.8922; Optimization ametoctradin CONF29 water 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/ametoctradin/water/CONF29/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 1 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 20 4 15 17 13 17 15 43 44 20 17 20 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 15 14 31 32 16 18 33 34 19 35 36 37 38 39 40 41 42 45 1.3698 1.3667 1.3804 1.3444 1.3305 1.3469 1.0102 1.0086 1.3283 1.3446 1.3502 1.5295 1.5309 1.0976 1.0976 1.5394 1.0961 1.0964 1.5312 1.0977 1.0977 1.5121 1.0906 1.0955 1.531 1.0977 1.0978 1.4134 1.4006 1.5315 1.0979 1.0979 1.509 1.5302 1.0969 1.0969 1.5383 1.0918 1.0915 1.0952 1.0943 1.0952 1.0932 1.0932 1.0932 1.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 15 13 15 15 43 1 17 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 13 10 10 10 14 14 31 2 2 11 12 12 12 18 18 33 1 1 3 13 13 13 19 19 35 1 1 2 14 14 14 37 37 38 16 16 16 40 40 41 4 4 5 1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 15 17 17 17 43 44 44 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 31 32 31 32 32 11 16 16 18 33 34 33 34 34 3 11 11 19 35 36 35 36 36 2 5 5 37 38 39 38 39 39 40 41 42 41 42 42 5 45 45 126.7462 110.581 122.672 116.4606 118.6615 119.2682 117.1475 101.1306 103.1764 113.1584 109.2274 109.1722 109.3381 109.3516 106.3672 112.6806 109.6933 109.5992 108.8358 109.3499 106.4887 113.4158 109.1955 109.2045 109.242 109.2339 106.3034 112.9409 109.2631 109.2843 109.95 109.8155 105.3015 113.4072 109.218 109.2211 109.2306 109.2265 106.2913 122.8095 119.006 118.1306 113.5301 109.2624 109.2584 109.1407 109.1383 106.2544 124.1546 115.1201 120.7037 112.9792 109.1385 109.1394 109.5281 109.5269 106.3086 117.1184 116.1503 126.7048 111.8879 107.9244 110.4599 109.3958 109.7754 107.2654 122.4085 108.2245 129.3638 111.0104 111.5687 111.0108 107.7352 107.6054 107.7341 110.7965 110.2871 111.2971 108.1615 108.0498 108.139 116.8871 120.3492 122.7637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 17 4 4 17 17 4 4 15 15 17 17 13 13 43 43 44 44 1 1 20 20 17 17 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 8 8 8 29 29 29 30 30 30 9 9 15 15 9 9 13 13 10 10 10 31 31 31 32 32 32 2 2 2 11 11 11 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 4 15 15 15 15 17 17 17 17 13 13 17 17 15 15 15 15 20 20 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 3 11 3 11 2 5 2 5 11 16 1 5 1 11 1 11 5 45 1 2 4 45 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 15 13 15 13 15 14 31 32 14 31 32 14 31 32 2 16 2 16 1 3 1 3 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -179.828 -0.1583 -1.3661 -179.6214 179.0012 0.7458 -179.2467 0.1571 0.4389 179.8428 -0.462 -178.7751 -0.5865 -179.8541 12.2766 -169.6768 166.7573 -15.1962 0.1139 -179.9027 -0.0798 179.2692 -0.0239 179.9932 -179.9673 -58.5523 58.0275 57.985 179.4001 -64.0202 -57.9423 63.4727 -179.9475 179.8256 -58.098 57.7531 -58.1886 63.8877 179.7389 57.901 179.9774 -64.1715 -179.3369 57.9526 -56.7838 58.762 -63.9485 -178.6849 -57.191 -179.9015 65.3621 179.915 -58.0126 57.8458 57.8645 179.9369 -64.2047 -58.0289 64.0435 179.9019 -92.2808 84.998 30.0459 -152.6753 145.4633 -37.258 179.9949 57.9218 -57.9381 57.9295 -64.1436 179.9966 -57.9389 179.988 64.1281 178.9359 -2.8405 1.6346 179.8582 -179.0802 2.8567 -1.6736 -179.7367 179.9923 57.8867 -57.9031 -57.8671 -179.9726 64.2376 57.8586 -64.247 179.9632 91.1135 -29.2909 -146.2672 -87.263 152.3326 35.3564 59.8692 -179.9517 -59.7736 -178.244 -58.0648 62.1132 -62.0178 58.1613 178.3394 -59.7256 -179.4524 60.525 59.8171 -59.9096 -179.9323 177.2661 57.5394 -62.4832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00212 0.00234 0.00242 0.00243 0.00263 0.00293 0.00308 0.00326 0.00400 0.00471 0.00762 0.01004 0.01150 0.01555 0.01785 0.02135 0.02556 0.02886 0.02906 0.03190 0.03323 0.03511 0.03713 0.03766 0.03769 0.03801 0.03853 0.03861 0.03885 0.03920 0.03962 0.04021 0.04248 0.04300 0.04476 0.04489 0.04502 0.04509 0.04520 0.04554 0.04672 0.06523 0.06865 0.07010 0.07168 0.07263 0.07296 0.07299 0.07511 0.07869 0.09449 0.10024 0.10913 0.11163 0.11341 0.11890 0.11940 0.11943 0.12021 0.12775 0.13432 0.13530 0.13773 0.13905 0.13994 0.15633 0.15762 0.16012 0.16590 0.17686 0.18436 0.18931 0.19067 0.19398 0.20464 0.20665 0.20932 0.21965 0.22295 0.22909 0.23151 0.25255 0.26393 0.27003 0.27382 0.27696 0.28072 0.28334 0.28972 0.29840 0.30332 0.31185 0.31692 0.31729 0.31792 0.31910 0.32000 0.32150 0.32224 0.32405 0.32537 0.32629 0.32726 0.32773 0.32849 0.32940 0.33106 0.33218 0.33282 0.33342 0.33526 0.33647 0.34016 0.34062 0.34104 0.34296 0.35221 0.37438 0.40025 0.41751 0.43281 0.45584 0.46587 0.47090 0.47726 0.49346 0.50765 0.53385 0.56068 Angle between quadratic step and forces= 73.60 degrees. 1 2 0.00056304 0.00000016 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.58861 2.58264 2.60853 2.54045 2.51436 2.54530 1.90907 1.90600 2.51017 2.54094 2.55144 2.89036 2.89297 2.07415 2.07413 2.90903 2.07134 2.07195 2.89348 2.07430 2.07426 2.85745 2.06093 2.07022 2.89323 2.07444 2.07450 2.67096 2.64681 2.89412 2.07481 2.07481 2.85157 2.89172 2.07291 2.07289 2.90702 2.06323 2.06255 2.06963 2.06788 2.06964 2.06587 2.06578 2.06580 2.04024 2.21214 1.93000 2.14103 2.03262 2.07103 2.08162 2.04461 1.76506 1.80077 1.97499 1.90638 1.90541 1.90831 1.90854 1.85646 1.96665 1.91451 1.91287 1.89954 1.90852 1.85858 1.97948 1.90582 1.90598 1.90663 1.90649 1.85534 1.97119 1.90700 1.90737 1.91899 1.91664 1.83786 1.97933 1.90621 1.90627 1.90643 1.90636 1.85513 2.14343 2.07705 2.06177 1.98147 1.90699 1.90692 1.90486 1.90482 1.85449 2.16691 2.00923 2.10668 1.97186 1.90483 1.90484 1.91163 1.91160 1.85544 2.04410 2.02721 2.21142 1.95281 1.88364 1.92789 1.90932 1.91594 1.87213 2.13643 1.88887 2.25782 1.93750 1.94724 1.93750 1.88033 1.87807 1.88032 1.93376 1.92487 1.94250 1.88777 1.88582 1.88738 2.04007 2.10049 2.14263 -3.13859 -0.00276 -0.02384 -3.13499 3.12416 0.01302 -3.12845 0.00274 0.00766 3.13885 -0.00806 -3.12021 -0.01024 -3.13905 0.21427 -2.96142 2.91046 -0.26522 0.00199 -3.13989 -0.00139 3.12884 -0.00042 3.14147 -3.14102 -1.02193 1.01277 1.01203 3.13112 -1.11736 -1.01128 1.10781 -3.14068 3.13855 -1.01400 1.00798 -1.01558 1.11505 3.13704 1.01056 3.14120 -1.12000 -3.13002 1.01146 -0.99106 1.02559 -1.11611 -3.11864 -0.99817 -3.13987 1.14078 3.14011 -1.01251 1.00960 1.00993 3.14049 -1.12058 -1.01280 1.11777 3.13988 -1.61060 1.48349 0.52440 -2.66469 2.53881 -0.65027 3.14150 1.01093 -1.01121 1.01106 -1.11952 3.14153 -1.01123 3.14138 1.11925 3.12302 -0.04958 0.02853 3.13912 -3.12554 0.04986 -0.02921 -3.13700 3.14146 1.01031 -1.01060 -1.00997 -3.14112 1.12116 1.00982 -1.12132 3.14095 1.59023 -0.51122 -2.55284 -1.52303 2.65871 0.61708 1.04491 -3.14075 -1.04325 -3.11094 -1.01342 1.08408 -1.08242 1.01511 3.11261 -1.04241 -3.13203 1.05636 1.04401 -1.04562 -3.14041 3.09388 1.00425 -1.09054 0.00000 -0.00000 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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1.14106 3.14006 -1.01259 1.00957 1.00990 3.14043 -1.12059 -1.01288 1.11765 3.13981 -1.61056 1.48342 0.52435 -2.66485 2.53890 -0.65030 -3.14153 1.01111 -1.01109 1.01123 -1.11931 -3.14151 -1.01110 3.14154 1.11934 3.12268 -0.04968 0.02831 3.13913 -3.12546 0.04995 -0.02924 -3.13702 3.14148 1.01037 -1.01060 -1.00998 -3.14109 1.12112 1.00987 -1.12124 3.14097 1.59084 -0.51042 -2.55213 -1.52263 2.65929 0.61759 1.04490 -3.14075 -1.04324 -3.11099 -1.01346 1.08405 -1.08240 1.01513 3.11264 -1.04282 -3.13238 1.05595 1.04348 -1.04608 -3.14094 3.09338 1.00381 -1.09104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.002308 0.000563 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.961587e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 610 A 590 A 590 920 610 75 75 1497.5286447749 45 45 45 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 -0.0409752173 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.375813 0.000000 2.315202 4.173069 0.000000 1.369831 3.523909 2.802131 0.000000 2.207792 2.418205 4.508410 2.282437 0.000000 5.939454 6.055835 4.655129 7.017157 7.804129 0.000000 4.503372 4.626031 3.546999 5.621894 6.304817 1.529514 0.000000 6.940175 7.075009 5.667069 7.933721 8.736017 1.530893 2.554362 0.000000 3.739618 3.821654 2.949485 4.951156 5.564370 2.554391 1.539391 3.927262 0.000000 8.352036 8.479644 6.913933 9.337197 10.201212 2.559520 3.926331 1.531162 5.113898 0.000000 2.348797 2.436917 2.455825 3.661299 4.054208 3.905275 2.543767 5.098013 1.512095 6.430294 0.000000 9.444045 9.583395 8.049082 10.364677 11.226132 3.930070 5.113867 2.559509 6.449889 1.531030 7.657503 0.000000 2.669676 1.344350 3.696005 4.022788 3.573932 4.795708 3.440591 5.899205 2.569094 7.247990 1.413410 8.419619 0.000000 10.833554 10.967037 9.330528 11.758043 12.663314 5.121113 6.451106 3.931761 7.675491 2.561594 8.976684 1.531502 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4.453979 7.060215 8.103867 1.097593 2.156347 2.158976 2.775555 2.788706 4.181758 4.216717 5.274411 5.241453 4.741927 5.435395 6.835987 6.630194 5.956699 8.131889 0.000000 6.418954 6.192521 5.337916 7.598761 8.163824 1.097581 2.155628 2.159139 2.774355 2.786688 4.187365 4.216339 4.870416 5.239968 5.181452 4.548436 6.835004 6.629691 5.023443 8.475717 1.757368 0.000000 4.684142 4.355239 4.227382 5.866225 6.194100 2.161200 1.096108 2.790203 2.158869 4.218143 2.771386 5.240298 3.231842 6.636153 3.711236 3.258168 4.943998 7.753493 4.417953 6.577571 3.063849 2.507734 0.000000 4.219281 4.812362 3.039970 5.152323 6.117215 2.160237 1.096427 2.784811 2.165722 4.215769 2.767406 5.235214 3.816818 6.632923 3.072051 4.415296 4.948127 7.748528 5.460226 6.130545 2.510991 3.062795 1.756648 0.000000 6.762453 7.202543 5.365213 7.611151 8.605907 2.157205 2.779937 1.097672 4.213464 2.158038 5.215831 2.784731 6.130001 4.215094 5.616890 6.325060 7.456384 5.226770 7.303499 8.606428 2.507660 3.062897 3.111526 2.559584 0.000000 7.061060 6.904827 6.116817 8.110352 8.659383 2.157305 2.777392 1.097651 4.211520 2.157918 5.218309 2.785868 5.783872 4.215738 5.990244 5.579689 7.452684 5.228011 6.563841 8.928968 3.062846 2.509880 2.562856 3.099997 1.756754 0.000000 4.466161 4.043083 3.940037 5.748485 6.064054 2.775705 2.160290 4.205857 1.090595 5.224855 2.145032 6.621059 2.715990 7.748222 3.369508 2.615165 4.724774 9.111160 2.890201 6.488010 3.091384 2.546116 2.504868 3.062513 4.734270 4.397237 0.000000 3.994077 4.537651 2.650769 5.039343 6.000069 2.768924 2.164205 4.202387 1.095515 5.218271 2.147017 6.615954 3.392561 7.741334 2.668361 3.956158 4.741773 9.105355 4.301455 6.053351 2.538017 3.078197 3.061983 2.524954 4.398866 4.730553 1.737856 0.000000 8.701124 8.578910 7.392833 9.783465 10.480259 2.785607 4.210687 2.157787 5.228870 1.097748 6.606915 2.157833 7.298797 2.787573 7.453080 6.908115 9.185949 4.213131 7.436868 10.718976 3.109773 2.562104 4.405774 4.742748 3.062458 2.507810 5.108217 5.390920 0.000000 8.459987 8.819681 6.783283 9.373281 10.435658 2.784376 4.211686 2.157849 5.229247 1.097779 6.604066 2.157802 7.575261 2.787593 7.155683 7.522175 9.188389 4.213042 8.095949 10.451382 2.562946 3.104345 4.745665 4.408202 2.509085 3.062420 5.399654 5.100838 1.756779 0.000000 9.534173 9.459677 8.372666 10.501262 11.167546 4.214989 5.229928 2.785564 6.628190 2.158383 7.739360 1.097941 8.340553 2.157235 8.433306 8.046183 9.987636 2.775027 8.929296 11.371599 4.744632 4.407886 5.123915 5.410146 3.104110 2.561061 6.745898 6.964761 2.509122 3.062886 0.000000 9.314674 9.678570 7.839723 10.120282 11.125751 4.214136 5.230736 2.785627 6.628458 2.158332 7.736927 1.097941 8.583519 2.157205 8.171695 8.579124 9.989914 2.774924 9.485156 11.119789 4.405580 4.743538 5.418957 5.119460 2.559884 3.106203 6.969116 6.742698 3.062860 2.508912 1.756638 0.000000 10.916421 11.231314 9.233659 11.786210 12.852310 5.236270 6.627860 4.214469 7.752145 2.785610 9.101309 2.156463 10.002226 1.096937 9.643551 9.835430 11.626997 2.160338 10.427822 12.859722 5.124218 5.414710 6.982465 6.756136 4.404224 4.741684 7.866448 7.662103 3.105461 2.561278 3.060594 2.506628 0.000000 11.104299 11.043452 9.690091 12.114826 12.888583 5.237072 6.627326 4.214509 7.752038 2.785744 9.103489 2.156464 9.794745 1.096925 9.866193 9.374566 11.625141 2.160314 9.925319 13.078045 5.418450 5.123523 6.756272 6.978945 4.741148 4.404134 7.669636 7.858249 2.561421 3.105752 2.506606 3.060570 1.755646 0.000000 4.616308 2.488128 5.758775 5.893312 4.813933 5.598811 4.490945 6.492933 3.990897 7.738550 3.373449 8.789768 2.117356 10.078157 4.501004 1.091816 3.798935 11.193838 2.161959 5.884578 6.342578 5.365875 3.835948 5.115248 6.943855 6.062778 3.667021 4.984247 7.572163 8.293837 8.478428 9.128702 10.509721 9.950542 0.000000 4.695544 3.264218 5.086467 6.057052 5.627510 3.923426 3.018800 4.899685 2.654460 6.069229 2.705375 7.211795 2.149354 8.450998 4.067741 1.091453 4.373791 9.643383 2.166532 6.422100 4.686000 3.613211 2.450665 3.862923 5.463770 4.575594 2.180914 3.687287 5.873961 6.588632 6.997207 7.607022 8.830570 8.311435 1.758039 0.000000 12.076275 12.048463 10.797868 12.989512 13.727136 6.663967 7.784771 5.269298 9.155309 4.246142 10.311986 2.817884 10.930513 2.177802 10.962665 10.587663 12.565065 1.095201 11.408716 13.889126 7.013044 6.787952 7.716427 7.909196 5.445168 5.153579 9.238812 9.398819 4.433724 4.771117 2.592523 3.134815 3.077208 2.522747 10.989545 9.521885 0.000000 12.927887 13.066175 11.410922 13.809262 14.730757 7.296648 8.589397 6.043754 9.850296 4.739161 11.126637 3.506602 11.881583 2.184074 11.725673 11.583700 13.534016 1.094273 12.267830 14.807697 7.402990 7.402128 8.714472 8.710350 6.207058 6.208283 9.921263 9.914358 4.896442 4.896077 3.781398 3.780912 2.505518 2.506094 12.106414 10.524335 1.768343 0.000000 11.901645 12.221160 10.386574 12.680509 13.691859 6.662725 7.784444 5.268491 9.154738 4.245577 10.309264 2.817154 11.117258 2.177811 10.760509 10.999816 12.565855 1.095206 11.850835 13.681338 6.786247 7.011376 7.915693 7.711051 5.151477 5.445900 9.403389 9.233761 4.770699 4.433344 3.133792 2.591595 2.523396 3.077212 11.500892 9.980562 1.767632 1.768335 0.000000 4.887828 3.083258 5.936395 6.086825 5.105333 6.432075 5.491133 7.694601 4.338703 8.775630 3.767318 10.070261 2.785207 11.216668 4.775409 2.180771 4.167585 12.513764 1.093213 6.094678 6.855604 6.051126 5.281669 6.191811 8.213049 7.553575 3.765272 4.947793 8.501796 9.091545 9.964705 10.472319 11.464817 11.003482 2.507296 3.076813 12.465176 13.333803 12.876377 0.000000 5.999564 4.184102 6.656061 7.314775 6.491046 5.826858 5.198654 6.974775 4.338864 7.882876 4.298300 9.132486 3.468873 10.172940 5.584619 2.174304 5.408007 11.452848 1.093162 7.466434 6.387426 5.204189 4.855984 6.110934 7.682210 6.730219 3.472073 5.061364 7.435443 8.305793 8.949008 9.684173 10.503283 9.830096 2.500244 2.490877 11.340849 12.219198 11.932475 1.770624 0.000000 4.941035 3.729397 5.259008 6.222618 5.864896 5.036933 4.363999 6.409587 3.132947 7.348132 3.161833 8.733134 2.798944 9.786585 4.344838 2.187020 4.682560 11.156852 1.093173 6.596322 5.347496 4.567647 4.384129 5.197137 7.006049 6.430298 2.321816 3.608403 7.036452 7.564735 8.750219 9.180316 9.949573 9.554535 3.078382 2.537140 11.205017 11.923829 11.545492 1.769382 1.770340 0.000000 2.486449 4.686059 1.010236 2.439201 4.501694 5.510364 4.415581 6.392743 3.946516 7.637882 3.335685 8.681965 4.443519 9.971453 2.034707 5.827554 3.864275 11.082692 6.537841 3.764670 5.273276 6.265234 5.050789 3.753495 5.955577 6.847105 4.945504 3.636745 8.201051 7.472184 9.022419 8.365499 9.844687 10.408452 6.511209 5.981531 11.391493 11.995828 10.874357 6.716992 7.555372 6.177769 0.000000 3.225499 4.802654 1.008614 3.794274 5.430985 3.899347 3.021854 4.889401 2.642431 6.047484 2.701003 7.198131 4.082110 8.429783 2.039567 5.184112 4.431549 9.628254 5.847213 5.040748 3.569107 4.655535 3.882745 2.482304 4.575311 5.463514 3.665965 2.153138 6.562529 5.842918 7.600602 6.988754 8.283790 8.805932 6.030573 5.076187 9.971776 10.504461 9.509883 6.277684 6.756558 5.340887 1.722709 0.000000 3.122707 4.434225 4.893249 2.092680 2.136897 8.980584 7.524420 9.839936 6.862287 11.290215 5.445939 12.254870 5.390119 13.689901 4.424770 6.783422 3.152358 14.709385 7.461940 1.079647 9.104054 9.517525 7.600270 7.077787 9.506476 9.900024 7.554770 7.048980 11.723352 11.392586 12.303880 11.989221 13.773933 14.048611 6.880370 7.487990 14.792691 15.711360 14.529259 7.051295 8.481009 7.626505 4.437183 5.883431 0.000000 C15H25N5 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 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.533,-1.1108,.0307;-3.5884,1.0892,-.8645;-1.8083,-2.0145,1.2834;-4.3197,-2.2319,.0595;-5.3421,-.5579,-1.1075;2.2048,.2709,.6983;.8171,.0526,.0934;3.3408,-.1866,-.2204;-.3165,.5169,1.0256;4.733,.0332,.3777;-1.6919,.289,.4399;5.8689,-.4262,-.5404;-2.3751,1.2698,-.3145;7.2628,-.2075,.0552;-2.2992,-.9629,.5997;-1.7757,2.6392,-.5206;-4.1529,-.101,-.6774;8.3882,-.6711,-.8724;-2.1395,3.6024,.6223;-5.3748,-1.8227,-.636;2.2713,-.2658,1.6534;2.3326,1.3356,.9322;.7386,.5944,-.8562;.6815,-1.0096,-.1423;3.2107,-1.2515,-.4524;3.2695,.348,-1.1764;-.1813,1.5739,1.2577;-.2311,-.0032,1.986;4.8631,1.0985,.6085;4.8036,-.5,1.3347;5.7988,.1066,-1.4978;5.7393,-1.4917,-.7714;7.333,-.7403,1.0115;7.3926,.8571,.2854;-2.1579,3.0348,-1.4637;-.6904,2.5705,-.6142;8.3596,-.131,-1.8247;9.3727,-.5052,-.4245;8.2986,-1.7397,-1.0948;-3.2235,3.7211,.6996;-1.7009,4.5873,.442;-1.7696,3.2358,1.5834;-2.2681,-2.9093,1.1917;-.8337,-2.0223,1.5431;-6.2085,-2.4877,-.8043; 0.6951426 0.1027577 0.0942971 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= 590 RedAO= T EigKep= 1.02D-06 NBF= 590 NBsUse= 589 1.00D-06 EigRej= 4.00D-07 NBFU= 589 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= 593 593 593 593 593 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -860.731506575753 -860.731506576 1 8.568039915690e+02 -4.992861473040e+03 1.777833990207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245966894 LenY= 4245594184 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14041 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 720000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 2.30D+02 6.45D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 4.88D+01 1.69D+00. 135 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 3.69D-01 6.04D-02. 135 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 1.15D-03 2.71D-03. 135 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 2.39D-06 1.18D-04. 99 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 3.51D-09 4.38D-06. 28 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 4.79D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 6.51D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 805 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.207 24.881 334.598 36.923 -21.017 263.386 334.502 21.287 349.497 41.525 -31.502 271.873 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83070.700S 2022-06-17T20:11:41.000 -14.41929 -14.34782 -14.34710 -14.31453 -14.30973 -10.28614 -10.27467 -10.23332 -10.23063 -10.18964 -10.17083 -10.16850 -10.15924 -10.15730 -10.15458 -10.15422 -10.15280 -10.15213 -10.15185 -10.14852 -1.10301 -0.97405 -0.95749 -0.90418 -0.84166 -0.82109 -0.80117 -0.77949 -0.76124 -0.73886 -0.70292 -0.67277 -0.66677 -0.64285 -0.62264 -0.60225 -0.58990 -0.58201 -0.57056 -0.56721 -0.53588 -0.51489 -0.50455 -0.49798 -0.47781 -0.46368 -0.45386 -0.43526 -0.43362 -0.42637 -0.42301 -0.42032 -0.41221 -0.39843 -0.39488 -0.38721 -0.38014 -0.37078 -0.35767 -0.35538 -0.35427 -0.35036 -0.34682 -0.34330 -0.32907 -0.32857 -0.31815 -0.31710 -0.31348 -0.30691 -0.30160 -0.30029 -0.28225 -0.26364 -0.22823 -0.04042 -0.01939 0.00376 0.01680 0.01806 0.01923 0.02303 0.02989 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2.60852 2.61350 2.61622 2.62426 2.63051 2.64184 2.64588 2.64837 2.65240 2.67050 2.67640 2.67918 2.68576 2.69800 2.70614 2.71619 2.72520 2.73645 2.74149 2.74367 2.74934 2.75583 2.76540 2.76701 2.77716 2.79672 2.80620 2.81296 2.81982 2.82283 2.83717 2.85248 2.85912 2.86627 2.88142 2.89262 2.90288 2.90859 2.91394 2.92189 2.93065 2.94070 2.94656 2.95763 2.96741 2.97806 2.98207 3.00548 3.03055 3.05032 3.07653 3.07977 3.08452 3.10382 3.12204 3.14187 3.17204 3.18592 3.23745 3.29984 3.32121 3.36723 3.37287 3.39259 3.44804 3.45723 3.50621 3.53692 3.58202 3.65713 3.66764 3.72030 3.77365 3.78150 3.79201 3.79994 3.81125 3.81967 3.82028 3.82517 3.83438 3.85086 3.86423 3.87330 3.89547 3.90367 3.90610 3.93948 3.96936 3.98120 3.99280 4.07218 4.09527 4.13611 4.14290 4.20105 4.22084 4.24549 4.28844 4.35964 4.39787 4.41305 4.45789 4.49638 4.64577 4.71154 4.79012 4.96110 5.26789 5.34082 5.42661 23.70575 23.88410 23.88647 23.90131 23.90624 23.90947 23.91416 23.92065 23.93330 23.93396 23.94261 23.96500 23.98228 24.00762 24.08989 35.48360 35.53700 35.68065 35.70269 35.73568 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 N N N N N 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 0.139083 -0.234808 -0.530098 -0.326132 -0.332851 -0.155430 -0.302097 -0.114475 -1.464960 -0.203157 1.433754 -0.454182 -0.252057 -0.264665 -0.082450 -0.416347 0.440204 -0.665818 -0.498090 0.022656 0.153360 0.154334 0.158406 0.160450 0.151429 0.151306 0.181642 0.178783 0.148124 0.147894 0.146688 0.146560 0.142469 0.142713 0.166508 0.179964 0.141961 0.145914 0.141966 0.157127 0.156882 0.151625 0.339062 0.338550 0.178202 -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 N N N N N C C C C C C C C C C C C C C C 0.139083 -0.234808 0.147513 -0.326132 -0.332851 0.152264 0.016760 0.188260 -1.104534 0.092861 1.433754 -0.160933 -0.252057 0.020517 -0.082450 -0.069875 0.440204 -0.235977 -0.032456 0.200858 0.00000 3.40627510e+00 -8.15428075e-01 1.71623564e+00 3.43206938e+02 2.48812644e+01 3.34597542e+02 3.69229404e+01 -2.10171763e+01 2.63385726e+02 -8.3199 -0.0008 -0.0006 0.0005 2.5937 9.4009 20.3330 28.9017 48.5658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2478 28.6912 48.2697 58.0573 67.5156 88.7474 99.2089 108.0367 119.2276 137.6574 160.6720 169.6538 174.6760 178.8050 215.3013 241.3098 255.9873 271.8364 308.4915 324.8889 327.3772 354.4732 372.2165 389.9744 396.0986 458.0594 474.7678 497.8476 503.3825 561.3455 619.7652 643.1041 656.5675 687.6606 742.8931 744.0233 746.4791 764.5945 782.3234 792.3165 805.2963 819.2443 860.3112 879.6512 900.9362 935.8504 942.0503 959.2974 966.4489 993.0143 1012.1966 1026.6361 1048.5479 1052.9964 1058.4671 1069.2320 1071.3101 1079.8056 1093.1054 1125.2891 1137.0315 1160.8149 1175.4794 1207.0832 1236.9665 1241.1141 1245.4497 1257.2701 1275.0904 1285.7148 1289.2693 1294.0278 1314.1344 1323.0001 1326.1428 1328.0637 1332.1944 1335.7940 1338.0063 1357.9968 1369.9882 1382.0599 1396.5895 1399.6564 1401.8211 1403.7410 1430.3415 1465.0657 1467.4076 1472.4625 1475.7602 1479.5819 1480.8727 1481.2440 1487.7562 1493.8323 1496.4224 1499.0910 1505.1297 1513.4420 1525.3693 1561.8998 1617.3482 1640.8532 2990.3395 2991.9895 2994.5752 2998.1247 3002.8757 3006.4985 3009.8682 3011.6676 3012.5261 3021.7300 3026.7509 3027.7792 3034.2369 3042.6275 3050.4463 3059.6477 3071.2363 3075.5678 3087.0042 3096.1285 3097.2001 3109.3722 3254.5462 3571.1685 3685.7349 4.1944 4.9626 1.7167 3.0259 4.0651 2.8258 3.5000 1.7740 2.6002 4.7928 1.8269 2.7312 3.5253 4.2200 1.0995 3.7498 1.1163 4.0946 1.3507 3.2986 3.0738 2.5900 2.8695 4.0355 3.2556 1.9742 1.6454 3.4015 4.3567 4.8861 5.3157 3.6415 4.0383 6.6292 1.0595 6.4288 1.1087 1.1462 5.3075 5.0652 1.3523 1.3041 2.5368 1.3788 1.9544 1.3989 2.6047 1.5281 3.2658 4.3785 3.7645 1.3809 2.7163 2.2070 2.8674 2.2195 2.3722 1.6591 1.4886 2.4957 2.6704 2.0290 2.5262 1.6979 2.7905 1.3400 1.8240 1.9675 1.4786 1.5251 1.9112 1.7461 1.9671 1.3904 1.0900 1.3731 1.1228 1.1814 1.4213 1.4480 3.9787 1.4839 1.5416 1.3952 1.2875 1.5862 3.0165 1.0701 1.0718 1.0780 1.0614 1.0527 1.0408 1.0632 1.0929 1.1599 1.7533 1.1334 1.5998 1.3962 2.8210 3.8425 1.8441 3.4921 1.0575 1.0578 1.0582 1.0590 1.0588 1.0986 1.0596 1.0365 1.0997 1.0999 1.0711 1.0429 1.1015 1.1044 1.1026 1.0619 1.1029 1.1015 1.1025 1.0996 1.0956 1.1035 1.0957 1.0469 1.1046 0.0009 0.0024 0.0024 0.0060 0.0109 0.0131 0.0203 0.0122 0.0218 0.0535 0.0278 0.0463 0.0634 0.0795 0.0300 0.1286 0.0431 0.1783 0.0757 0.2051 0.1941 0.1917 0.2342 0.3616 0.3009 0.2440 0.2185 0.4967 0.6504 0.9071 1.2030 0.8873 1.0257 1.8470 0.3445 2.0968 0.3640 0.3948 1.9139 1.8734 0.5167 0.5157 1.1062 0.6286 0.9346 0.7219 1.3619 0.8285 1.7972 2.5438 2.2724 0.8575 1.7595 1.4418 1.8927 1.4950 1.6041 1.1397 1.0480 1.8620 2.0341 1.6109 2.0566 1.4576 2.5157 1.2161 1.6670 1.8324 1.4164 1.4854 1.8718 1.7227 2.0015 1.4338 1.1294 1.4268 1.1741 1.2421 1.4992 1.5733 4.3998 1.6700 1.7716 1.6104 1.4907 1.8415 3.6361 1.3533 1.3598 1.3771 1.3619 1.3577 1.3448 1.3744 1.4253 1.5250 2.3132 1.5007 2.1354 1.8842 3.8673 5.5229 2.8422 5.5395 5.5713 5.5791 5.5907 5.6085 5.6254 5.8507 5.6555 5.5388 5.8800 5.9169 5.7814 5.6331 5.9750 6.0237 6.0448 5.8568 6.1295 6.1389 6.1901 6.2105 6.1922 6.2861 6.8377 7.8665 8.8409 1.6396 4.7148 0.1067 0.6008 2.5085 0.8934 2.0323 0.1877 0.3825 0.1533 0.2680 1.4809 0.0752 0.1162 0.2990 3.4288 0.0251 0.2549 435.2925 45.9599 9.1746 26.6189 1.9955 2.3483 10.4784 1.6558 9.6695 1.8476 4.0874 4.9917 6.0852 10.5791 21.6116 0.6151 19.2393 6.3630 0.3873 3.5164 9.4615 21.0783 4.4349 3.2193 3.3028 3.5634 3.9364 15.2814 11.9185 10.3813 2.1779 2.0038 0.9385 0.3488 8.0752 24.8944 0.8691 0.0719 0.3790 15.8467 41.6323 25.7245 6.4310 27.3739 92.0784 20.8240 25.7659 11.2976 66.4019 3.4926 30.5518 28.6195 78.4636 39.5184 32.9920 15.6930 2.8340 1.4513 0.8460 5.8102 4.2509 6.7434 120.7359 0.8971 0.6948 2.0136 3.8476 0.5330 34.0053 0.3074 0.2588 0.9288 8.5841 6.4833 7.7937 11.3086 1.1986 12.3932 184.1285 33.1653 91.8808 161.0988 176.3624 311.3020 426.1865 820.6370 7.0134 1.6960 6.1532 151.7363 204.8129 0.0550 81.3681 48.0114 1.9235 5.0638 22.9351 70.8885 8.5879 150.2659 296.4906 18.2513 137.4790 80.8217 6.6359 98.5521 21.7036 67.3041 3.0013 262.6647 172.5136 -0.06 0.02 0.01 0.06 0.00 -0.04 -0.12 -0.03 0.06 -0.11 0.06 0.02 -0.01 0.08 -0.03 -0.00 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/ametoctradin/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ametoctradin CONF29 water 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 610 A 590 A 590 920 610 75 75 1497.5286447749 45 45 45 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 -0.0409752173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.375813 0.000000 2.315202 4.173069 0.000000 1.369831 3.523909 2.802131 0.000000 2.207792 2.418205 4.508410 2.282437 0.000000 5.939454 6.055835 4.655129 7.017157 7.804129 0.000000 4.503372 4.626031 3.546999 5.621894 6.304817 1.529514 0.000000 6.940175 7.075009 5.667069 7.933721 8.736017 1.530893 2.554362 0.000000 3.739618 3.821654 2.949485 4.951156 5.564370 2.554391 1.539391 3.927262 0.000000 8.352036 8.479644 6.913933 9.337197 10.201212 2.559520 3.926331 1.531162 5.113898 0.000000 2.348797 2.436917 2.455825 3.661299 4.054208 3.905275 2.543767 5.098013 1.512095 6.430294 0.000000 9.444045 9.583395 8.049082 10.364677 11.226132 3.930070 5.113867 2.559509 6.449889 1.531030 7.657503 0.000000 2.669676 1.344350 3.696005 4.022788 3.573932 4.795708 3.440591 5.899205 2.569094 7.247990 1.413410 8.419619 0.000000 10.833554 10.967037 9.330528 11.758043 12.663314 5.121113 6.451106 3.931761 7.675491 2.561594 8.976684 1.531502 9.757448 0.000000 1.366674 2.831395 1.346915 2.446283 3.512548 4.670991 3.316424 5.751933 2.510404 7.105919 1.400630 8.264709 2.413761 9.607257 0.000000 4.177873 2.409704 4.991164 5.525898 4.825526 4.789462 3.713480 5.852611 3.004012 7.068340 2.540233 8.236276 1.508986 9.493664 3.808424 0.000000 1.380374 1.330544 3.605968 2.260813 1.344609 6.515509 5.031763 7.508126 4.242645 8.949409 2.730846 10.028029 2.274130 11.439729 2.410401 3.631082 0.000000 11.963384 12.105213 10.508077 12.837165 13.732769 6.448864 7.666659 5.112317 8.988064 3.926657 10.210322 2.552829 10.951027 1.530230 10.792210 10.695094 12.555551 0.000000 4.950370 3.259748 5.665330 6.253678 5.527872 5.475269 4.650039 6.715694 3.606467 7.748002 3.348439 9.039721 2.524724 10.160804 4.568155 1.538330 4.411176 11.459908 0.000000 2.084084 3.423773 4.054669 1.328323 1.350166 7.975799 6.510556 8.877525 5.815507 10.326659 4.379591 11.330448 4.320275 12.759115 3.424205 5.733660 2.111536 13.813042 6.440602 0.000000 6.085798 6.520114 4.453979 7.060215 8.103867 1.097593 2.156347 2.158976 2.775555 2.788706 4.181758 4.216717 5.274411 5.241453 4.741927 5.435395 6.835987 6.630194 5.956699 8.131889 0.000000 6.418954 6.192521 5.337916 7.598761 8.163824 1.097581 2.155628 2.159139 2.774355 2.786688 4.187365 4.216339 4.870416 5.239968 5.181452 4.548436 6.835004 6.629691 5.023443 8.475717 1.757368 0.000000 4.684142 4.355239 4.227382 5.866225 6.194100 2.161200 1.096108 2.790203 2.158869 4.218143 2.771386 5.240298 3.231842 6.636153 3.711236 3.258168 4.943998 7.753493 4.417953 6.577571 3.063849 2.507734 0.000000 4.219281 4.812362 3.039970 5.152323 6.117215 2.160237 1.096427 2.784811 2.165722 4.215769 2.767406 5.235214 3.816818 6.632923 3.072051 4.415296 4.948127 7.748528 5.460226 6.130545 2.510991 3.062795 1.756648 0.000000 6.762453 7.202543 5.365213 7.611151 8.605907 2.157205 2.779937 1.097672 4.213464 2.158038 5.215831 2.784731 6.130001 4.215094 5.616890 6.325060 7.456384 5.226770 7.303499 8.606428 2.507660 3.062897 3.111526 2.559584 0.000000 7.061060 6.904827 6.116817 8.110352 8.659383 2.157305 2.777392 1.097651 4.211520 2.157918 5.218309 2.785868 5.783872 4.215738 5.990244 5.579689 7.452684 5.228011 6.563841 8.928968 3.062846 2.509880 2.562856 3.099997 1.756754 0.000000 4.466161 4.043083 3.940037 5.748485 6.064054 2.775705 2.160290 4.205857 1.090595 5.224855 2.145032 6.621059 2.715990 7.748222 3.369508 2.615165 4.724774 9.111160 2.890201 6.488010 3.091384 2.546116 2.504868 3.062513 4.734270 4.397237 0.000000 3.994077 4.537651 2.650769 5.039343 6.000069 2.768924 2.164205 4.202387 1.095515 5.218271 2.147017 6.615954 3.392561 7.741334 2.668361 3.956158 4.741773 9.105355 4.301455 6.053351 2.538017 3.078197 3.061983 2.524954 4.398866 4.730553 1.737856 0.000000 8.701124 8.578910 7.392833 9.783465 10.480259 2.785607 4.210687 2.157787 5.228870 1.097748 6.606915 2.157833 7.298797 2.787573 7.453080 6.908115 9.185949 4.213131 7.436868 10.718976 3.109773 2.562104 4.405774 4.742748 3.062458 2.507810 5.108217 5.390920 0.000000 8.459987 8.819681 6.783283 9.373281 10.435658 2.784376 4.211686 2.157849 5.229247 1.097779 6.604066 2.157802 7.575261 2.787593 7.155683 7.522175 9.188389 4.213042 8.095949 10.451382 2.562946 3.104345 4.745665 4.408202 2.509085 3.062420 5.399654 5.100838 1.756779 0.000000 9.534173 9.459677 8.372666 10.501262 11.167546 4.214989 5.229928 2.785564 6.628190 2.158383 7.739360 1.097941 8.340553 2.157235 8.433306 8.046183 9.987636 2.775027 8.929296 11.371599 4.744632 4.407886 5.123915 5.410146 3.104110 2.561061 6.745898 6.964761 2.509122 3.062886 0.000000 9.314674 9.678570 7.839723 10.120282 11.125751 4.214136 5.230736 2.785627 6.628458 2.158332 7.736927 1.097941 8.583519 2.157205 8.171695 8.579124 9.989914 2.774924 9.485156 11.119789 4.405580 4.743538 5.418957 5.119460 2.559884 3.106203 6.969116 6.742698 3.062860 2.508912 1.756638 0.000000 10.916421 11.231314 9.233659 11.786210 12.852310 5.236270 6.627860 4.214469 7.752145 2.785610 9.101309 2.156463 10.002226 1.096937 9.643551 9.835430 11.626997 2.160338 10.427822 12.859722 5.124218 5.414710 6.982465 6.756136 4.404224 4.741684 7.866448 7.662103 3.105461 2.561278 3.060594 2.506628 0.000000 11.104299 11.043452 9.690091 12.114826 12.888583 5.237072 6.627326 4.214509 7.752038 2.785744 9.103489 2.156464 9.794745 1.096925 9.866193 9.374566 11.625141 2.160314 9.925319 13.078045 5.418450 5.123523 6.756272 6.978945 4.741148 4.404134 7.669636 7.858249 2.561421 3.105752 2.506606 3.060570 1.755646 0.000000 4.616308 2.488128 5.758775 5.893312 4.813933 5.598811 4.490945 6.492933 3.990897 7.738550 3.373449 8.789768 2.117356 10.078157 4.501004 1.091816 3.798935 11.193838 2.161959 5.884578 6.342578 5.365875 3.835948 5.115248 6.943855 6.062778 3.667021 4.984247 7.572163 8.293837 8.478428 9.128702 10.509721 9.950542 0.000000 4.695544 3.264218 5.086467 6.057052 5.627510 3.923426 3.018800 4.899685 2.654460 6.069229 2.705375 7.211795 2.149354 8.450998 4.067741 1.091453 4.373791 9.643383 2.166532 6.422100 4.686000 3.613211 2.450665 3.862923 5.463770 4.575594 2.180914 3.687287 5.873961 6.588632 6.997207 7.607022 8.830570 8.311435 1.758039 0.000000 12.076275 12.048463 10.797868 12.989512 13.727136 6.663967 7.784771 5.269298 9.155309 4.246142 10.311986 2.817884 10.930513 2.177802 10.962665 10.587663 12.565065 1.095201 11.408716 13.889126 7.013044 6.787952 7.716427 7.909196 5.445168 5.153579 9.238812 9.398819 4.433724 4.771117 2.592523 3.134815 3.077208 2.522747 10.989545 9.521885 0.000000 12.927887 13.066175 11.410922 13.809262 14.730757 7.296648 8.589397 6.043754 9.850296 4.739161 11.126637 3.506602 11.881583 2.184074 11.725673 11.583700 13.534016 1.094273 12.267830 14.807697 7.402990 7.402128 8.714472 8.710350 6.207058 6.208283 9.921263 9.914358 4.896442 4.896077 3.781398 3.780912 2.505518 2.506094 12.106414 10.524335 1.768343 0.000000 11.901645 12.221160 10.386574 12.680509 13.691859 6.662725 7.784444 5.268491 9.154738 4.245577 10.309264 2.817154 11.117258 2.177811 10.760509 10.999816 12.565855 1.095206 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6.409587 3.132947 7.348132 3.161833 8.733134 2.798944 9.786585 4.344838 2.187020 4.682560 11.156852 1.093173 6.596322 5.347496 4.567647 4.384129 5.197137 7.006049 6.430298 2.321816 3.608403 7.036452 7.564735 8.750219 9.180316 9.949573 9.554535 3.078382 2.537140 11.205017 11.923829 11.545492 1.769382 1.770340 0.000000 2.486449 4.686059 1.010236 2.439201 4.501694 5.510364 4.415581 6.392743 3.946516 7.637882 3.335685 8.681965 4.443519 9.971453 2.034707 5.827554 3.864275 11.082692 6.537841 3.764670 5.273276 6.265234 5.050789 3.753495 5.955577 6.847105 4.945504 3.636745 8.201051 7.472184 9.022419 8.365499 9.844687 10.408452 6.511209 5.981531 11.391493 11.995828 10.874357 6.716992 7.555372 6.177769 0.000000 3.225499 4.802654 1.008614 3.794274 5.430985 3.899347 3.021854 4.889401 2.642431 6.047484 2.701003 7.198131 4.082110 8.429783 2.039567 5.184112 4.431549 9.628254 5.847213 5.040748 3.569107 4.655535 3.882745 2.482304 4.575311 5.463514 3.665965 2.153138 6.562529 5.842918 7.600602 6.988754 8.283790 8.805932 6.030573 5.076187 9.971776 10.504461 9.509883 6.277684 6.756558 5.340887 1.722709 0.000000 3.122707 4.434225 4.893249 2.092680 2.136897 8.980584 7.524420 9.839936 6.862287 11.290215 5.445939 12.254870 5.390119 13.689901 4.424770 6.783422 3.152358 14.709385 7.461940 1.079647 9.104054 9.517525 7.600270 7.077787 9.506476 9.900024 7.554770 7.048980 11.723352 11.392586 12.303880 11.989221 13.773933 14.048611 6.880370 7.487990 14.792691 15.711360 14.529259 7.051295 8.481009 7.626505 4.437183 5.883431 0.000000 C15H25N5 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 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.533,-1.1108,.0307;-3.5884,1.0892,-.8645;-1.8083,-2.0145,1.2834;-4.3197,-2.2319,.0595;-5.3421,-.5579,-1.1075;2.2048,.2709,.6983;.8171,.0526,.0934;3.3408,-.1866,-.2204;-.3165,.5169,1.0256;4.733,.0332,.3777;-1.6919,.289,.4399;5.8689,-.4262,-.5404;-2.3751,1.2698,-.3145;7.2628,-.2075,.0552;-2.2992,-.9629,.5997;-1.7757,2.6392,-.5206;-4.1529,-.101,-.6774;8.3882,-.6711,-.8724;-2.1395,3.6024,.6223;-5.3748,-1.8227,-.636;2.2713,-.2658,1.6534;2.3326,1.3356,.9322;.7386,.5944,-.8562;.6815,-1.0096,-.1423;3.2107,-1.2515,-.4524;3.2695,.348,-1.1764;-.1813,1.5739,1.2577;-.2311,-.0032,1.986;4.8631,1.0985,.6085;4.8036,-.5,1.3347;5.7988,.1066,-1.4978;5.7393,-1.4917,-.7714;7.333,-.7403,1.0115;7.3926,.8571,.2854;-2.1579,3.0348,-1.4637;-.6904,2.5705,-.6142;8.3596,-.131,-1.8247;9.3727,-.5052,-.4245;8.2986,-1.7397,-1.0948;-3.2235,3.7211,.6996;-1.7009,4.5873,.442;-1.7696,3.2358,1.5834;-2.2681,-2.9093,1.1917;-.8337,-2.0223,1.5431;-6.2085,-2.4877,-.8043; 0.6951426 0.1027577 0.0942971 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= 590 RedAO= T EigKep= 1.02D-06 NBF= 590 NBsUse= 589 1.00D-06 EigRej= 4.00D-07 NBFU= 589 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= 593 593 593 593 593 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -860.731506575713 -860.731506576 1 8.568039913525e+02 -4.992861474320e+03 1.777833991704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245966894 LenY= 4245594184 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. PT855.200S 2022-06-17T20:12:21.000 -14.41929 -14.34782 -14.34710 -14.31453 -14.30973 -10.28614 -10.27467 -10.23332 -10.23063 -10.18964 -10.17083 -10.16850 -10.15924 -10.15730 -10.15458 -10.15422 -10.15280 -10.15213 -10.15185 -10.14852 -1.10301 -0.97405 -0.95749 -0.90418 -0.84166 -0.82109 -0.80117 -0.77949 -0.76124 -0.73886 -0.70292 -0.67277 -0.66677 -0.64285 -0.62264 -0.60225 -0.58990 -0.58201 -0.57056 -0.56721 -0.53588 -0.51489 -0.50455 -0.49798 -0.47781 -0.46368 -0.45386 -0.43526 -0.43362 -0.42637 -0.42301 -0.42032 -0.41221 -0.39843 -0.39488 -0.38721 -0.38014 -0.37078 -0.35767 -0.35538 -0.35427 -0.35036 -0.34682 -0.34330 -0.32907 -0.32857 -0.31815 -0.31710 -0.31348 -0.30691 -0.30160 -0.30029 -0.28225 -0.26364 -0.22823 -0.04042 -0.01939 0.00376 0.01680 0.01806 0.01923 0.02303 0.02989 0.03457 0.03533 0.03643 0.04164 0.04387 0.04791 0.05168 0.05471 0.05950 0.06305 0.06654 0.07025 0.07426 0.07759 0.07926 0.08217 0.08400 0.08722 0.09227 0.09906 0.10052 0.10267 0.10436 0.10777 0.11343 0.11513 0.12028 0.12317 0.12636 0.12817 0.13121 0.13245 0.13994 0.14541 0.14757 0.15442 0.15628 0.15969 0.16640 0.16813 0.17075 0.17545 0.17637 0.17766 0.18450 0.18597 0.18749 0.18977 0.19315 0.19631 0.19878 0.20051 0.20136 0.20314 0.20388 0.21025 0.21264 0.21526 0.21584 0.22099 0.22297 0.22384 0.22634 0.23006 0.23211 0.23388 0.23694 0.23844 0.24000 0.24094 0.24524 0.24628 0.24942 0.25524 0.25562 0.26224 0.26496 0.26639 0.26712 0.26912 0.27241 0.27762 0.28118 0.28616 0.28817 0.29124 0.29416 0.29519 0.29821 0.30312 0.30574 0.31125 0.31791 0.32129 0.32716 0.32782 0.33001 0.33238 0.33549 0.33858 0.34605 0.34988 0.35617 0.35864 0.36058 0.36744 0.37148 0.37701 0.38343 0.38775 0.39532 0.40149 0.40478 0.41312 0.41603 0.42480 0.42830 0.43040 0.43701 0.43861 0.44639 0.44722 0.46820 0.47469 0.48497 0.48777 0.49060 0.50821 0.51440 0.51859 0.54278 0.54643 0.55548 0.55795 0.56573 0.56937 0.57956 0.58037 0.59033 0.59983 0.60707 0.60897 0.61500 0.62102 0.62449 0.63082 0.64547 0.64674 0.65267 0.65763 0.66186 0.66503 0.66843 0.67010 0.67648 0.68067 0.68202 0.68306 0.68603 0.69155 0.69468 0.69604 0.70480 0.70974 0.71504 0.71801 0.72153 0.72844 0.73790 0.74387 0.74843 0.75293 0.75907 0.76337 0.76784 0.76994 0.77357 0.78106 0.78698 0.78987 0.79127 0.79959 0.80860 0.81613 0.81939 0.82702 0.83879 0.85227 0.86214 0.86423 0.87009 0.87593 0.88808 0.89631 0.90252 0.90627 0.91104 0.91725 0.92791 0.93609 0.93935 0.94672 0.96170 0.96722 0.97919 0.98653 0.99587 1.00492 1.01315 1.02653 1.03209 1.03759 1.04366 1.04450 1.05051 1.06117 1.07316 1.07846 1.08600 1.08945 1.12310 1.13035 1.14830 1.16004 1.17001 1.18951 1.20245 1.21783 1.23023 1.24068 1.24888 1.26224 1.27058 1.27305 1.28409 1.28886 1.29920 1.31631 1.33091 1.34209 1.34737 1.36141 1.36847 1.37588 1.39051 1.42701 1.45423 1.46526 1.47022 1.47481 1.47918 1.49449 1.49610 1.51743 1.52265 1.53672 1.53984 1.54185 1.54846 1.55152 1.56182 1.56926 1.57085 1.57648 1.58985 1.59254 1.59841 1.60924 1.61155 1.61894 1.62115 1.62919 1.63949 1.64389 1.65145 1.65697 1.66447 1.67184 1.67614 1.68414 1.68689 1.69152 1.70037 1.71054 1.71143 1.71755 1.73586 1.73963 1.74391 1.74938 1.75317 1.75774 1.76163 1.77146 1.78315 1.79230 1.79916 1.80704 1.80969 1.82466 1.83227 1.85142 1.85962 1.86712 1.87504 1.88487 1.89092 1.89533 1.90857 1.91354 1.92461 1.93377 1.94044 1.95319 1.95981 1.96898 1.98448 2.00913 2.01662 2.06488 2.07129 2.07296 2.08288 2.09008 2.12222 2.13109 2.13421 2.14880 2.15014 2.16322 2.17395 2.17754 2.18153 2.20542 2.21500 2.22050 2.23146 2.23935 2.26237 2.26439 2.28361 2.29064 2.29651 2.30764 2.31840 2.33184 2.33443 2.34533 2.36657 2.37491 2.37898 2.38608 2.39452 2.40553 2.41909 2.42121 2.42514 2.44764 2.45512 2.46315 2.47860 2.48834 2.49479 2.51779 2.52072 2.52798 2.53410 2.54663 2.55190 2.55670 2.56631 2.57469 2.58297 2.59125 2.59380 2.60852 2.61350 2.61622 2.62426 2.63051 2.64184 2.64588 2.64837 2.65240 2.67050 2.67640 2.67918 2.68576 2.69800 2.70614 2.71619 2.72520 2.73645 2.74149 2.74367 2.74934 2.75583 2.76540 2.76701 2.77716 2.79672 2.80620 2.81296 2.81982 2.82283 2.83717 2.85248 2.85912 2.86627 2.88142 2.89262 2.90288 2.90859 2.91394 2.92189 2.93065 2.94070 2.94656 2.95763 2.96741 2.97806 2.98207 3.00548 3.03055 3.05032 3.07653 3.07977 3.08452 3.10382 3.12204 3.14187 3.17204 3.18592 3.23745 3.29984 3.32121 3.36723 3.37287 3.39259 3.44804 3.45723 3.50621 3.53692 3.58202 3.65713 3.66764 3.72030 3.77365 3.78150 3.79201 3.79994 3.81125 3.81967 3.82028 3.82517 3.83438 3.85086 3.86423 3.87330 3.89547 3.90367 3.90610 3.93948 3.96936 3.98120 3.99280 4.07218 4.09527 4.13611 4.14290 4.20105 4.22084 4.24549 4.28844 4.35964 4.39787 4.41305 4.45789 4.49638 4.64577 4.71154 4.79012 4.96110 5.26789 5.34082 5.42661 23.70575 23.88410 23.88647 23.90131 23.90624 23.90947 23.91416 23.92065 23.93330 23.93396 23.94261 23.96500 23.98228 24.00762 24.08989 35.48360 35.53700 35.68065 35.70269 35.73568 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 N N N N N 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 0.139083 -0.234808 -0.530098 -0.326132 -0.332851 -0.155430 -0.302097 -0.114475 -1.464960 -0.203157 1.433754 -0.454182 -0.252057 -0.264665 -0.082450 -0.416347 0.440204 -0.665818 -0.498090 0.022656 0.153360 0.154334 0.158406 0.160450 0.151429 0.151306 0.181642 0.178783 0.148124 0.147894 0.146688 0.146560 0.142469 0.142713 0.166508 0.179964 0.141961 0.145914 0.141966 0.157127 0.156882 0.151625 0.339062 0.338550 0.178202 -0.00000 8.6579 -2.0726 4.3622 9.9138 -173.7969 -116.6985 -129.3888 8.1538 -12.4795 -1.0238 -33.8355 23.2629 10.5726 8.1538 -12.4795 -1.0238 200.4628 -10.4063 13.6190 -0.9805 -45.6743 72.6907 23.0554 -8.2130 9.6294 -20.3405 -15000.9989 -1706.8347 -592.5717 395.0547 -264.6393 33.1229 -33.6583 -40.3735 -13.7554 -2540.4129 -2536.8995 -386.5347 71.7338 8.2119 21.9278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS3 APULGAR 2022-06-17T00:00:00.000 0 Wavefunction ametoctradin CONF29water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.7315066 RMSD=1.544e-09 Dipole=-1.9512708,2.6497421,-2.0939209 Quadrupole=11.6484071,-15.3048228,3.6564158,15.0893741,-7.0840099,12.2785701 PG=C01 [X(C15H25N5)] 0 -0.3293388332 -3.3391545535 1.0738300777 0 1.9924707856 -2.8530967934 1.2058783909 0 -1.8831428734 -2.1694128335 -0.182177638 0 -1.2241020957 -4.2414743883 1.5853531713 0 0.8816581156 -4.667129309 2.3561376884 0 -0.4204968296 2.108828416 -1.2901241919 0 -0.1680291018 0.9309431599 -0.3476493712 0 -0.8361198996 3.3874055467 -0.5579141803 0 0.2498510324 -0.3483041838 -1.0950631806 0 -1.0862956964 4.5716739769 -1.4956657754 0 0.4855082104 -1.5210151578 -0.1700520624 0 -1.5039438905 5.8496988516 -0.76335864 0 1.7562850492 -1.8305409652 0.3657153828 0 -1.7547973814 7.0361483743 -1.6987246422 0 -0.605669923 -2.3067420474 0.2220294507 0 2.9720929224 -1.024017107 -0.0194705912 0 0.9427250559 -3.5977587895 1.5433089215 0 -2.1715095077 8.3063132253 -0.953984903 0 3.6387564774 -1.5655425108 -1.2957025083 0 -0.4277271941 -4.995750405 2.3345510711 0 -1.200207699 1.8335362185 -2.011910666 0 0.4876093386 2.3035178996 -1.8750362867 0 0.6174761822 1.1940076579 0.3701474151 0 -1.0716777359 0.7297060278 0.239780588 0 -1.7445367473 3.1899766477 0.0257674883 0 -0.0571540624 3.6580769412 0.1665071268 0 1.1496964921 -0.1470545562 -1.6774504935 0 -0.5196929965 -0.6048714836 -1.8313567302 0 -0.1772404263 4.7694876441 -2.0783657992 0 -1.8641265497 4.300135248 -2.2211757472 0 -0.726468045 6.1217074642 -0.0373999116 0 -2.4131934181 5.6523708091 -0.1804341719 0 -2.5319130888 6.7645204257 -2.4236936869 0 -0.8461863551 7.2337261683 -2.2806462474 0 3.6823775406 -1.0706798532 0.8084061725 0 2.7054795682 0.0251595911 -0.1588103151 0 -1.3973652816 8.6173431696 -0.2444596607 0 -2.3454203439 9.1381195884 -1.6433949374 0 -3.0945178725 8.1442413289 -0.3871838698 0 3.956535484 -2.6023942219 -1.1576101118 0 4.5204086946 -0.9692794088 -1.5450256204 0 2.9533368327 -1.5318203457 -2.1466376767 0 -2.6012161674 -2.6975938689 0.2931877387 0 -2.1663277761 -1.3168408454 -0.6406852053 0 -0.8305588172 -5.8278588771 2.8921885599 Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H25N5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3293,-3.3392,1.0738;1.9925,-2.8531,1.2059;-1.8831,-2.1694,-.1822;-1.2241,-4.2415,1.5854;.8817,-4.6671,2.3561;-.4205,2.1088,-1.2901;-.168,.9309,-.3476;-.8361,3.3874,-.5579;.2499,-.3483,-1.0951;-1.0863,4.5717,-1.4957;.4855,-1.521,-.1701;-1.5039,5.8497,-.7634;1.7563,-1.8305,.3657;-1.7548,7.0361,-1.6987;-.6057,-2.3067,.222;2.9721,-1.024,-.0195;.9427,-3.5978,1.5433;-2.1715,8.3063,-.954;3.6388,-1.5655,-1.2957;-.4277,-4.9958,2.3346;-1.2002,1.8335,-2.0119;.4876,2.3035,-1.875;.6175,1.194,.3701;-1.0717,.7297,.2398;-1.7445,3.19,.0258;-.0572,3.6581,.1665;1.1497,-.1471,-1.6775;-.5197,-.6049,-1.8314;-.1772,4.7695,-2.0784;-1.8641,4.3001,-2.2212;-.7265,6.1217,-.0374;-2.4132,5.6524,-.1804;-2.5319,6.7645,-2.4237;-.8462,7.2337,-2.2806;3.6824,-1.0707,.8084;2.7055,.0252,-.1588;-1.3974,8.6173,-.2445;-2.3454,9.1381,-1.6434;-3.0945,8.1442,-.3872;3.9565,-2.6024,-1.1576;4.5204,-.9693,-1.545;2.9533,-1.5318,-2.1466;-2.6012,-2.6976,.2932;-2.1663,-1.3168,-.6407;-.8306,-5.8279,2.8922; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/ametoctradin/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 ametoctradin CONF29 water 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 610 A 590 A 590 920 610 75 75 1497.5286447749 45 45 45 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 -0.0409752173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.375813 0.000000 2.315202 4.173069 0.000000 1.369831 3.523909 2.802131 0.000000 2.207792 2.418205 4.508410 2.282437 0.000000 5.939454 6.055835 4.655129 7.017157 7.804129 0.000000 4.503372 4.626031 3.546999 5.621894 6.304817 1.529514 0.000000 6.940175 7.075009 5.667069 7.933721 8.736017 1.530893 2.554362 0.000000 3.739618 3.821654 2.949485 4.951156 5.564370 2.554391 1.539391 3.927262 0.000000 8.352036 8.479644 6.913933 9.337197 10.201212 2.559520 3.926331 1.531162 5.113898 0.000000 2.348797 2.436917 2.455825 3.661299 4.054208 3.905275 2.543767 5.098013 1.512095 6.430294 0.000000 9.444045 9.583395 8.049082 10.364677 11.226132 3.930070 5.113867 2.559509 6.449889 1.531030 7.657503 0.000000 2.669676 1.344350 3.696005 4.022788 3.573932 4.795708 3.440591 5.899205 2.569094 7.247990 1.413410 8.419619 0.000000 10.833554 10.967037 9.330528 11.758043 12.663314 5.121113 6.451106 3.931761 7.675491 2.561594 8.976684 1.531502 9.757448 0.000000 1.366674 2.831395 1.346915 2.446283 3.512548 4.670991 3.316424 5.751933 2.510404 7.105919 1.400630 8.264709 2.413761 9.607257 0.000000 4.177873 2.409704 4.991164 5.525898 4.825526 4.789462 3.713480 5.852611 3.004012 7.068340 2.540233 8.236276 1.508986 9.493664 3.808424 0.000000 1.380374 1.330544 3.605968 2.260813 1.344609 6.515509 5.031763 7.508126 4.242645 8.949409 2.730846 10.028029 2.274130 11.439729 2.410401 3.631082 0.000000 11.963384 12.105213 10.508077 12.837165 13.732769 6.448864 7.666659 5.112317 8.988064 3.926657 10.210322 2.552829 10.951027 1.530230 10.792210 10.695094 12.555551 0.000000 4.950370 3.259748 5.665330 6.253678 5.527872 5.475269 4.650039 6.715694 3.606467 7.748002 3.348439 9.039721 2.524724 10.160804 4.568155 1.538330 4.411176 11.459908 0.000000 2.084084 3.423773 4.054669 1.328323 1.350166 7.975799 6.510556 8.877525 5.815507 10.326659 4.379591 11.330448 4.320275 12.759115 3.424205 5.733660 2.111536 13.813042 6.440602 0.000000 6.085798 6.520114 4.453979 7.060215 8.103867 1.097593 2.156347 2.158976 2.775555 2.788706 4.181758 4.216717 5.274411 5.241453 4.741927 5.435395 6.835987 6.630194 5.956699 8.131889 0.000000 6.418954 6.192521 5.337916 7.598761 8.163824 1.097581 2.155628 2.159139 2.774355 2.786688 4.187365 4.216339 4.870416 5.239968 5.181452 4.548436 6.835004 6.629691 5.023443 8.475717 1.757368 0.000000 4.684142 4.355239 4.227382 5.866225 6.194100 2.161200 1.096108 2.790203 2.158869 4.218143 2.771386 5.240298 3.231842 6.636153 3.711236 3.258168 4.943998 7.753493 4.417953 6.577571 3.063849 2.507734 0.000000 4.219281 4.812362 3.039970 5.152323 6.117215 2.160237 1.096427 2.784811 2.165722 4.215769 2.767406 5.235214 3.816818 6.632923 3.072051 4.415296 4.948127 7.748528 5.460226 6.130545 2.510991 3.062795 1.756648 0.000000 6.762453 7.202543 5.365213 7.611151 8.605907 2.157205 2.779937 1.097672 4.213464 2.158038 5.215831 2.784731 6.130001 4.215094 5.616890 6.325060 7.456384 5.226770 7.303499 8.606428 2.507660 3.062897 3.111526 2.559584 0.000000 7.061060 6.904827 6.116817 8.110352 8.659383 2.157305 2.777392 1.097651 4.211520 2.157918 5.218309 2.785868 5.783872 4.215738 5.990244 5.579689 7.452684 5.228011 6.563841 8.928968 3.062846 2.509880 2.562856 3.099997 1.756754 0.000000 4.466161 4.043083 3.940037 5.748485 6.064054 2.775705 2.160290 4.205857 1.090595 5.224855 2.145032 6.621059 2.715990 7.748222 3.369508 2.615165 4.724774 9.111160 2.890201 6.488010 3.091384 2.546116 2.504868 3.062513 4.734270 4.397237 0.000000 3.994077 4.537651 2.650769 5.039343 6.000069 2.768924 2.164205 4.202387 1.095515 5.218271 2.147017 6.615954 3.392561 7.741334 2.668361 3.956158 4.741773 9.105355 4.301455 6.053351 2.538017 3.078197 3.061983 2.524954 4.398866 4.730553 1.737856 0.000000 8.701124 8.578910 7.392833 9.783465 10.480259 2.785607 4.210687 2.157787 5.228870 1.097748 6.606915 2.157833 7.298797 2.787573 7.453080 6.908115 9.185949 4.213131 7.436868 10.718976 3.109773 2.562104 4.405774 4.742748 3.062458 2.507810 5.108217 5.390920 0.000000 8.459987 8.819681 6.783283 9.373281 10.435658 2.784376 4.211686 2.157849 5.229247 1.097779 6.604066 2.157802 7.575261 2.787593 7.155683 7.522175 9.188389 4.213042 8.095949 10.451382 2.562946 3.104345 4.745665 4.408202 2.509085 3.062420 5.399654 5.100838 1.756779 0.000000 9.534173 9.459677 8.372666 10.501262 11.167546 4.214989 5.229928 2.785564 6.628190 2.158383 7.739360 1.097941 8.340553 2.157235 8.433306 8.046183 9.987636 2.775027 8.929296 11.371599 4.744632 4.407886 5.123915 5.410146 3.104110 2.561061 6.745898 6.964761 2.509122 3.062886 0.000000 9.314674 9.678570 7.839723 10.120282 11.125751 4.214136 5.230736 2.785627 6.628458 2.158332 7.736927 1.097941 8.583519 2.157205 8.171695 8.579124 9.989914 2.774924 9.485156 11.119789 4.405580 4.743538 5.418957 5.119460 2.559884 3.106203 6.969116 6.742698 3.062860 2.508912 1.756638 0.000000 10.916421 11.231314 9.233659 11.786210 12.852310 5.236270 6.627860 4.214469 7.752145 2.785610 9.101309 2.156463 10.002226 1.096937 9.643551 9.835430 11.626997 2.160338 10.427822 12.859722 5.124218 5.414710 6.982465 6.756136 4.404224 4.741684 7.866448 7.662103 3.105461 2.561278 3.060594 2.506628 0.000000 11.104299 11.043452 9.690091 12.114826 12.888583 5.237072 6.627326 4.214509 7.752038 2.785744 9.103489 2.156464 9.794745 1.096925 9.866193 9.374566 11.625141 2.160314 9.925319 13.078045 5.418450 5.123523 6.756272 6.978945 4.741148 4.404134 7.669636 7.858249 2.561421 3.105752 2.506606 3.060570 1.755646 0.000000 4.616308 2.488128 5.758775 5.893312 4.813933 5.598811 4.490945 6.492933 3.990897 7.738550 3.373449 8.789768 2.117356 10.078157 4.501004 1.091816 3.798935 11.193838 2.161959 5.884578 6.342578 5.365875 3.835948 5.115248 6.943855 6.062778 3.667021 4.984247 7.572163 8.293837 8.478428 9.128702 10.509721 9.950542 0.000000 4.695544 3.264218 5.086467 6.057052 5.627510 3.923426 3.018800 4.899685 2.654460 6.069229 2.705375 7.211795 2.149354 8.450998 4.067741 1.091453 4.373791 9.643383 2.166532 6.422100 4.686000 3.613211 2.450665 3.862923 5.463770 4.575594 2.180914 3.687287 5.873961 6.588632 6.997207 7.607022 8.830570 8.311435 1.758039 0.000000 12.076275 12.048463 10.797868 12.989512 13.727136 6.663967 7.784771 5.269298 9.155309 4.246142 10.311986 2.817884 10.930513 2.177802 10.962665 10.587663 12.565065 1.095201 11.408716 13.889126 7.013044 6.787952 7.716427 7.909196 5.445168 5.153579 9.238812 9.398819 4.433724 4.771117 2.592523 3.134815 3.077208 2.522747 10.989545 9.521885 0.000000 12.927887 13.066175 11.410922 13.809262 14.730757 7.296648 8.589397 6.043754 9.850296 4.739161 11.126637 3.506602 11.881583 2.184074 11.725673 11.583700 13.534016 1.094273 12.267830 14.807697 7.402990 7.402128 8.714472 8.710350 6.207058 6.208283 9.921263 9.914358 4.896442 4.896077 3.781398 3.780912 2.505518 2.506094 12.106414 10.524335 1.768343 0.000000 11.901645 12.221160 10.386574 12.680509 13.691859 6.662725 7.784444 5.268491 9.154738 4.245577 10.309264 2.817154 11.117258 2.177811 10.760509 10.999816 12.565855 1.095206 11.850835 13.681338 6.786247 7.011376 7.915693 7.711051 5.151477 5.445900 9.403389 9.233761 4.770699 4.433344 3.133792 2.591595 2.523396 3.077212 11.500892 9.980562 1.767632 1.768335 0.000000 4.887828 3.083258 5.936395 6.086825 5.105333 6.432075 5.491133 7.694601 4.338703 8.775630 3.767318 10.070261 2.785207 11.216668 4.775409 2.180771 4.167585 12.513764 1.093213 6.094678 6.855604 6.051126 5.281669 6.191811 8.213049 7.553575 3.765272 4.947793 8.501796 9.091545 9.964705 10.472319 11.464817 11.003482 2.507296 3.076813 12.465176 13.333803 12.876377 0.000000 5.999564 4.184102 6.656061 7.314775 6.491046 5.826858 5.198654 6.974775 4.338864 7.882876 4.298300 9.132486 3.468873 10.172940 5.584619 2.174304 5.408007 11.452848 1.093162 7.466434 6.387426 5.204189 4.855984 6.110934 7.682210 6.730219 3.472073 5.061364 7.435443 8.305793 8.949008 9.684173 10.503283 9.830096 2.500244 2.490877 11.340849 12.219198 11.932475 1.770624 0.000000 4.941035 3.729397 5.259008 6.222618 5.864896 5.036933 4.363999 6.409587 3.132947 7.348132 3.161833 8.733134 2.798944 9.786585 4.344838 2.187020 4.682560 11.156852 1.093173 6.596322 5.347496 4.567647 4.384129 5.197137 7.006049 6.430298 2.321816 3.608403 7.036452 7.564735 8.750219 9.180316 9.949573 9.554535 3.078382 2.537140 11.205017 11.923829 11.545492 1.769382 1.770340 0.000000 2.486449 4.686059 1.010236 2.439201 4.501694 5.510364 4.415581 6.392743 3.946516 7.637882 3.335685 8.681965 4.443519 9.971453 2.034707 5.827554 3.864275 11.082692 6.537841 3.764670 5.273276 6.265234 5.050789 3.753495 5.955577 6.847105 4.945504 3.636745 8.201051 7.472184 9.022419 8.365499 9.844687 10.408452 6.511209 5.981531 11.391493 11.995828 10.874357 6.716992 7.555372 6.177769 0.000000 3.225499 4.802654 1.008614 3.794274 5.430985 3.899347 3.021854 4.889401 2.642431 6.047484 2.701003 7.198131 4.082110 8.429783 2.039567 5.184112 4.431549 9.628254 5.847213 5.040748 3.569107 4.655535 3.882745 2.482304 4.575311 5.463514 3.665965 2.153138 6.562529 5.842918 7.600602 6.988754 8.283790 8.805932 6.030573 5.076187 9.971776 10.504461 9.509883 6.277684 6.756558 5.340887 1.722709 0.000000 3.122707 4.434225 4.893249 2.092680 2.136897 8.980584 7.524420 9.839936 6.862287 11.290215 5.445939 12.254870 5.390119 13.689901 4.424770 6.783422 3.152358 14.709385 7.461940 1.079647 9.104054 9.517525 7.600270 7.077787 9.506476 9.900024 7.554770 7.048980 11.723352 11.392586 12.303880 11.989221 13.773933 14.048611 6.880370 7.487990 14.792691 15.711360 14.529259 7.051295 8.481009 7.626505 4.437183 5.883431 0.000000 C15H25N5 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 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.533,-1.1108,.0307;-3.5884,1.0892,-.8645;-1.8083,-2.0145,1.2834;-4.3197,-2.2319,.0595;-5.3421,-.5579,-1.1075;2.2048,.2709,.6983;.8171,.0526,.0934;3.3408,-.1866,-.2204;-.3165,.5169,1.0256;4.733,.0332,.3777;-1.6919,.289,.4399;5.8689,-.4262,-.5404;-2.3751,1.2698,-.3145;7.2628,-.2075,.0552;-2.2992,-.9629,.5997;-1.7757,2.6392,-.5206;-4.1529,-.101,-.6774;8.3882,-.6711,-.8724;-2.1395,3.6024,.6223;-5.3748,-1.8227,-.636;2.2713,-.2658,1.6534;2.3326,1.3356,.9322;.7386,.5944,-.8562;.6815,-1.0096,-.1423;3.2107,-1.2515,-.4524;3.2695,.348,-1.1764;-.1813,1.5739,1.2577;-.2311,-.0032,1.986;4.8631,1.0985,.6085;4.8036,-.5,1.3347;5.7988,.1066,-1.4978;5.7393,-1.4917,-.7714;7.333,-.7403,1.0115;7.3926,.8571,.2854;-2.1579,3.0348,-1.4637;-.6904,2.5705,-.6142;8.3596,-.131,-1.8247;9.3727,-.5052,-.4245;8.2986,-1.7397,-1.0948;-3.2235,3.7211,.6996;-1.7009,4.5873,.442;-1.7696,3.2358,1.5834;-2.2681,-2.9093,1.1917;-.8337,-2.0223,1.5431;-6.2085,-2.4877,-.8043; 0.6951426 0.1027577 0.0942971 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= 590 RedAO= T EigKep= 1.02D-06 NBF= 590 NBsUse= 589 1.00D-06 EigRej= 4.00D-07 NBFU= 589 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= 593 593 593 593 593 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -860.731506575713 -860.731506576 1 8.568039913525e+02 -4.992861474320e+03 1.777833991704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245966894 LenY= 4245594184 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5921 270.00 0.1705 0.000 74 77 0.13854 75 76 0.66753 75 77 -0.15440 -860.562751693 2 Singlet-A 4.9688 249.53 0.0501 0.000 74 76 -0.36090 75 76 0.15720 75 77 0.58168 3 Singlet-A 5.3497 231.76 0.0053 0.000 73 76 0.69395 4 Singlet-A 5.5116 224.95 0.0165 0.000 74 76 -0.10815 75 78 0.68061 5 Singlet-A 5.6629 218.94 0.6875 0.000 74 76 0.56662 74 77 0.13300 75 77 0.34305 75 78 0.13303 6 Singlet-A 5.9904 206.97 0.0031 0.000 73 77 0.65679 75 80 -0.13110 75 81 0.13690 7 Singlet-A 6.0165 206.07 0.0063 0.000 73 77 -0.19772 75 79 0.27654 75 80 -0.37439 75 81 0.44364 75 82 0.13301 8 Singlet-A 6.0992 203.28 0.0072 0.000 74 77 0.10292 75 79 0.35214 75 80 0.52392 75 81 0.22253 9 Singlet-A 6.1182 202.65 0.0001 0.000 72 76 0.68094 72 77 0.11373 10 Singlet-A 6.1774 200.71 0.0151 0.000 75 79 0.29523 75 81 -0.37841 75 82 0.46987 PT31416.800S 2022-06-17T20:34:18.000 -14.41929 -14.34782 -14.34710 -14.31453 -14.30973 -10.28614 -10.27467 -10.23332 -10.23063 -10.18964 -10.17083 -10.16850 -10.15924 -10.15730 -10.15458 -10.15422 -10.15280 -10.15213 -10.15185 -10.14852 -1.10301 -0.97405 -0.95749 -0.90418 -0.84166 -0.82109 -0.80117 -0.77949 -0.76124 -0.73886 -0.70292 -0.67277 -0.66677 -0.64285 -0.62264 -0.60225 -0.58990 -0.58201 -0.57056 -0.56721 -0.53588 -0.51489 -0.50455 -0.49798 -0.47781 -0.46368 -0.45386 -0.43526 -0.43362 -0.42637 -0.42301 -0.42032 -0.41221 -0.39843 -0.39488 -0.38721 -0.38014 -0.37078 -0.35767 -0.35538 -0.35427 -0.35036 -0.34682 -0.34330 -0.32907 -0.32857 -0.31815 -0.31710 -0.31348 -0.30691 -0.30160 -0.30029 -0.28225 -0.26364 -0.22823 -0.04042 -0.01939 0.00376 0.01680 0.01806 0.01923 0.02303 0.02989 0.03457 0.03533 0.03643 0.04164 0.04387 0.04791 0.05168 0.05471 0.05950 0.06305 0.06654 0.07025 0.07426 0.07759 0.07926 0.08217 0.08400 0.08722 0.09227 0.09906 0.10052 0.10267 0.10436 0.10777 0.11343 0.11513 0.12028 0.12317 0.12636 0.12817 0.13121 0.13245 0.13994 0.14541 0.14757 0.15442 0.15628 0.15969 0.16640 0.16813 0.17075 0.17545 0.17637 0.17766 0.18450 0.18597 0.18749 0.18977 0.19315 0.19631 0.19878 0.20051 0.20136 0.20314 0.20388 0.21025 0.21264 0.21526 0.21584 0.22099 0.22297 0.22384 0.22634 0.23006 0.23211 0.23388 0.23694 0.23844 0.24000 0.24094 0.24524 0.24628 0.24942 0.25524 0.25562 0.26224 0.26496 0.26639 0.26712 0.26912 0.27241 0.27762 0.28118 0.28616 0.28817 0.29124 0.29416 0.29519 0.29821 0.30312 0.30574 0.31125 0.31791 0.32129 0.32716 0.32782 0.33001 0.33238 0.33549 0.33858 0.34605 0.34988 0.35617 0.35864 0.36058 0.36744 0.37148 0.37701 0.38343 0.38775 0.39532 0.40149 0.40478 0.41312 0.41603 0.42480 0.42830 0.43040 0.43701 0.43861 0.44639 0.44722 0.46820 0.47469 0.48497 0.48777 0.49060 0.50821 0.51440 0.51859 0.54278 0.54643 0.55548 0.55795 0.56573 0.56937 0.57956 0.58037 0.59033 0.59983 0.60707 0.60897 0.61500 0.62102 0.62449 0.63082 0.64547 0.64674 0.65267 0.65763 0.66186 0.66503 0.66843 0.67010 0.67648 0.68067 0.68202 0.68306 0.68603 0.69155 0.69468 0.69604 0.70480 0.70974 0.71504 0.71801 0.72153 0.72844 0.73790 0.74387 0.74843 0.75293 0.75907 0.76337 0.76784 0.76994 0.77357 0.78106 0.78698 0.78987 0.79127 0.79959 0.80860 0.81613 0.81939 0.82702 0.83879 0.85227 0.86214 0.86423 0.87009 0.87593 0.88808 0.89631 0.90252 0.90627 0.91104 0.91725 0.92791 0.93609 0.93935 0.94672 0.96170 0.96722 0.97919 0.98653 0.99587 1.00492 1.01315 1.02653 1.03209 1.03759 1.04366 1.04450 1.05051 1.06117 1.07316 1.07846 1.08600 1.08945 1.12310 1.13035 1.14830 1.16004 1.17001 1.18951 1.20245 1.21783 1.23023 1.24068 1.24888 1.26224 1.27058 1.27305 1.28409 1.28886 1.29920 1.31631 1.33091 1.34209 1.34737 1.36141 1.36847 1.37588 1.39051 1.42701 1.45423 1.46526 1.47022 1.47481 1.47918 1.49449 1.49610 1.51743 1.52265 1.53672 1.53984 1.54185 1.54846 1.55152 1.56182 1.56926 1.57085 1.57648 1.58985 1.59254 1.59841 1.60924 1.61155 1.61894 1.62115 1.62919 1.63949 1.64389 1.65145 1.65697 1.66447 1.67184 1.67614 1.68414 1.68689 1.69152 1.70037 1.71054 1.71143 1.71755 1.73586 1.73963 1.74391 1.74938 1.75317 1.75774 1.76163 1.77146 1.78315 1.79230 1.79916 1.80704 1.80969 1.82466 1.83227 1.85142 1.85962 1.86712 1.87504 1.88487 1.89092 1.89533 1.90857 1.91354 1.92461 1.93377 1.94044 1.95319 1.95981 1.96898 1.98448 2.00913 2.01662 2.06488 2.07129 2.07296 2.08288 2.09008 2.12222 2.13109 2.13421 2.14880 2.15014 2.16322 2.17395 2.17754 2.18153 2.20542 2.21500 2.22050 2.23146 2.23935 2.26237 2.26439 2.28361 2.29064 2.29651 2.30764 2.31840 2.33184 2.33443 2.34533 2.36657 2.37491 2.37898 2.38608 2.39452 2.40553 2.41909 2.42121 2.42514 2.44764 2.45512 2.46315 2.47860 2.48834 2.49479 2.51779 2.52072 2.52798 2.53410 2.54663 2.55190 2.55670 2.56631 2.57469 2.58297 2.59125 2.59380 2.60852 2.61350 2.61622 2.62426 2.63051 2.64184 2.64588 2.64837 2.65240 2.67050 2.67640 2.67918 2.68576 2.69800 2.70614 2.71619 2.72520 2.73645 2.74149 2.74367 2.74934 2.75583 2.76540 2.76701 2.77716 2.79672 2.80620 2.81296 2.81982 2.82283 2.83717 2.85248 2.85912 2.86627 2.88142 2.89262 2.90288 2.90859 2.91394 2.92189 2.93065 2.94070 2.94656 2.95763 2.96741 2.97806 2.98207 3.00548 3.03055 3.05032 3.07653 3.07977 3.08452 3.10382 3.12204 3.14187 3.17204 3.18592 3.23745 3.29984 3.32121 3.36723 3.37287 3.39259 3.44804 3.45723 3.50621 3.53692 3.58202 3.65713 3.66764 3.72030 3.77365 3.78150 3.79201 3.79994 3.81125 3.81967 3.82028 3.82517 3.83438 3.85086 3.86423 3.87330 3.89547 3.90367 3.90610 3.93948 3.96936 3.98120 3.99280 4.07218 4.09527 4.13611 4.14290 4.20105 4.22084 4.24549 4.28844 4.35964 4.39787 4.41305 4.45789 4.49638 4.64577 4.71154 4.79012 4.96110 5.26789 5.34082 5.42661 23.70575 23.88410 23.88647 23.90131 23.90624 23.90947 23.91416 23.92065 23.93330 23.93396 23.94261 23.96500 23.98228 24.00762 24.08989 35.48360 35.53700 35.68065 35.70269 35.73568 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 N N N N N 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 0.139083 -0.234808 -0.530098 -0.326132 -0.332851 -0.155430 -0.302097 -0.114475 -1.464960 -0.203157 1.433754 -0.454182 -0.252057 -0.264665 -0.082450 -0.416347 0.440204 -0.665818 -0.498090 0.022656 0.153360 0.154334 0.158406 0.160450 0.151429 0.151306 0.181642 0.178783 0.148124 0.147894 0.146688 0.146560 0.142469 0.142713 0.166508 0.179964 0.141961 0.145914 0.141966 0.157127 0.156882 0.151625 0.339062 0.338550 0.178202 -0.00000 8.6579 -2.0726 4.3622 9.9138 -173.7969 -116.6985 -129.3888 8.1538 -12.4795 -1.0238 -33.8355 23.2629 10.5726 8.1538 -12.4795 -1.0238 200.4628 -10.4063 13.6190 -0.9805 -45.6743 72.6907 23.0554 -8.2130 9.6294 -20.3405 -15000.9989 -1706.8347 -592.5717 395.0547 -264.6393 33.1229 -33.6583 -40.3735 -13.7554 -2540.4129 -2536.8995 -386.5347 71.7338 8.2119 21.9278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS3 APULGAR 2022-06-17T00:00:00.000 0 Electronic spectrum ametoctradin CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.7315066 RMSD=1.884e-09 PG=C01 [X(C15H25N5)] 0 -0.3293388332 -3.3391545535 1.0738300777 0 1.9924707856 -2.8530967934 1.2058783909 0 -1.8831428734 -2.1694128335 -0.182177638 0 -1.2241020957 -4.2414743883 1.5853531713 0 0.8816581156 -4.667129309 2.3561376884 0 -0.4204968296 2.108828416 -1.2901241919 0 -0.1680291018 0.9309431599 -0.3476493712 0 -0.8361198996 3.3874055467 -0.5579141803 0 0.2498510324 -0.3483041838 -1.0950631806 0 -1.0862956964 4.5716739769 -1.4956657754 0 0.4855082104 -1.5210151578 -0.1700520624 0 -1.5039438905 5.8496988516 -0.76335864 0 1.7562850492 -1.8305409652 0.3657153828 0 -1.7547973814 7.0361483743 -1.6987246422 0 -0.605669923 -2.3067420474 0.2220294507 0 2.9720929224 -1.024017107 -0.0194705912 0 0.9427250559 -3.5977587895 1.5433089215 0 -2.1715095077 8.3063132253 -0.953984903 0 3.6387564774 -1.5655425108 -1.2957025083 0 -0.4277271941 -4.995750405 2.3345510711 0 -1.200207699 1.8335362185 -2.011910666 0 0.4876093386 2.3035178996 -1.8750362867 0 0.6174761822 1.1940076579 0.3701474151 0 -1.0716777359 0.7297060278 0.239780588 0 -1.7445367473 3.1899766477 0.0257674883 0 -0.0571540624 3.6580769412 0.1665071268 0 1.1496964921 -0.1470545562 -1.6774504935 0 -0.5196929965 -0.6048714836 -1.8313567302 0 -0.1772404263 4.7694876441 -2.0783657992 0 -1.8641265497 4.300135248 -2.2211757472 0 -0.726468045 6.1217074642 -0.0373999116 0 -2.4131934181 5.6523708091 -0.1804341719 0 -2.5319130888 6.7645204257 -2.4236936869 0 -0.8461863551 7.2337261683 -2.2806462474 0 3.6823775406 -1.0706798532 0.8084061725 0 2.7054795682 0.0251595911 -0.1588103151 0 -1.3973652816 8.6173431696 -0.2444596607 0 -2.3454203439 9.1381195884 -1.6433949374 0 -3.0945178725 8.1442413289 -0.3871838698 0 3.956535484 -2.6023942219 -1.1576101118 0 4.5204086946 -0.9692794088 -1.5450256204 0 2.9533368327 -1.5318203457 -2.1466376767 0 -2.6012161674 -2.6975938689 0.2931877387 0 -2.1663277761 -1.3168408454 -0.6406852053 0 -0.8305588172 -5.8278588771 2.8921885599 Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H25N5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3293,-3.3392,1.0738;1.9925,-2.8531,1.2059;-1.8831,-2.1694,-.1822;-1.2241,-4.2415,1.5854;.8817,-4.6671,2.3561;-.4205,2.1088,-1.2901;-.168,.9309,-.3476;-.8361,3.3874,-.5579;.2499,-.3483,-1.0951;-1.0863,4.5717,-1.4957;.4855,-1.521,-.1701;-1.5039,5.8497,-.7634;1.7563,-1.8305,.3657;-1.7548,7.0361,-1.6987;-.6057,-2.3067,.222;2.9721,-1.024,-.0195;.9427,-3.5978,1.5433;-2.1715,8.3063,-.954;3.6388,-1.5655,-1.2957;-.4277,-4.9958,2.3346;-1.2002,1.8335,-2.0119;.4876,2.3035,-1.875;.6175,1.194,.3701;-1.0717,.7297,.2398;-1.7445,3.19,.0258;-.0572,3.6581,.1665;1.1497,-.1471,-1.6775;-.5197,-.6049,-1.8314;-.1772,4.7695,-2.0784;-1.8641,4.3001,-2.2212;-.7265,6.1217,-.0374;-2.4132,5.6524,-.1804;-2.5319,6.7645,-2.4237;-.8462,7.2337,-2.2806;3.6824,-1.0707,.8084;2.7055,.0252,-.1588;-1.3974,8.6173,-.2445;-2.3454,9.1381,-1.6434;-3.0945,8.1442,-.3872;3.9565,-2.6024,-1.1576;4.5204,-.9693,-1.545;2.9533,-1.5318,-2.1466;-2.6012,-2.6976,.2932;-2.1663,-1.3168,-.6407;-.8306,-5.8279,2.8922; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/ametoctradin/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ametoctradin CONF29 water 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1125 A 1005 A 1005 1435 1125 75 75 1497.5286447749 45 45 45 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 -0.0409752173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.375813 0.000000 2.315202 4.173069 0.000000 1.369831 3.523909 2.802131 0.000000 2.207792 2.418205 4.508410 2.282437 0.000000 5.939454 6.055835 4.655129 7.017157 7.804129 0.000000 4.503372 4.626031 3.546999 5.621894 6.304817 1.529514 0.000000 6.940175 7.075009 5.667069 7.933721 8.736017 1.530893 2.554362 0.000000 3.739618 3.821654 2.949485 4.951156 5.564370 2.554391 1.539391 3.927262 0.000000 8.352036 8.479644 6.913933 9.337197 10.201212 2.559520 3.926331 1.531162 5.113898 0.000000 2.348797 2.436917 2.455825 3.661299 4.054208 3.905275 2.543767 5.098013 1.512095 6.430294 0.000000 9.444045 9.583395 8.049082 10.364677 11.226132 3.930070 5.113867 2.559509 6.449889 1.531030 7.657503 0.000000 2.669676 1.344350 3.696005 4.022788 3.573932 4.795708 3.440591 5.899205 2.569094 7.247990 1.413410 8.419619 0.000000 10.833554 10.967037 9.330528 11.758043 12.663314 5.121113 6.451106 3.931761 7.675491 2.561594 8.976684 1.531502 9.757448 0.000000 1.366674 2.831395 1.346915 2.446283 3.512548 4.670991 3.316424 5.751933 2.510404 7.105919 1.400630 8.264709 2.413761 9.607257 0.000000 4.177873 2.409704 4.991164 5.525898 4.825526 4.789462 3.713480 5.852611 3.004012 7.068340 2.540233 8.236276 1.508986 9.493664 3.808424 0.000000 1.380374 1.330544 3.605968 2.260813 1.344609 6.515509 5.031763 7.508126 4.242645 8.949409 2.730846 10.028029 2.274130 11.439729 2.410401 3.631082 0.000000 11.963384 12.105213 10.508077 12.837165 13.732769 6.448864 7.666659 5.112317 8.988064 3.926657 10.210322 2.552829 10.951027 1.530230 10.792210 10.695094 12.555551 0.000000 4.950370 3.259748 5.665330 6.253678 5.527872 5.475269 4.650039 6.715694 3.606467 7.748002 3.348439 9.039721 2.524724 10.160804 4.568155 1.538330 4.411176 11.459908 0.000000 2.084084 3.423773 4.054669 1.328323 1.350166 7.975799 6.510556 8.877525 5.815507 10.326659 4.379591 11.330448 4.320275 12.759115 3.424205 5.733660 2.111536 13.813042 6.440602 0.000000 6.085798 6.520114 4.453979 7.060215 8.103867 1.097593 2.156347 2.158976 2.775555 2.788706 4.181758 4.216717 5.274411 5.241453 4.741927 5.435395 6.835987 6.630194 5.956699 8.131889 0.000000 6.418954 6.192521 5.337916 7.598761 8.163824 1.097581 2.155628 2.159139 2.774355 2.786688 4.187365 4.216339 4.870416 5.239968 5.181452 4.548436 6.835004 6.629691 5.023443 8.475717 1.757368 0.000000 4.684142 4.355239 4.227382 5.866225 6.194100 2.161200 1.096108 2.790203 2.158869 4.218143 2.771386 5.240298 3.231842 6.636153 3.711236 3.258168 4.943998 7.753493 4.417953 6.577571 3.063849 2.507734 0.000000 4.219281 4.812362 3.039970 5.152323 6.117215 2.160237 1.096427 2.784811 2.165722 4.215769 2.767406 5.235214 3.816818 6.632923 3.072051 4.415296 4.948127 7.748528 5.460226 6.130545 2.510991 3.062795 1.756648 0.000000 6.762453 7.202543 5.365213 7.611151 8.605907 2.157205 2.779937 1.097672 4.213464 2.158038 5.215831 2.784731 6.130001 4.215094 5.616890 6.325060 7.456384 5.226770 7.303499 8.606428 2.507660 3.062897 3.111526 2.559584 0.000000 7.061060 6.904827 6.116817 8.110352 8.659383 2.157305 2.777392 1.097651 4.211520 2.157918 5.218309 2.785868 5.783872 4.215738 5.990244 5.579689 7.452684 5.228011 6.563841 8.928968 3.062846 2.509880 2.562856 3.099997 1.756754 0.000000 4.466161 4.043083 3.940037 5.748485 6.064054 2.775705 2.160290 4.205857 1.090595 5.224855 2.145032 6.621059 2.715990 7.748222 3.369508 2.615165 4.724774 9.111160 2.890201 6.488010 3.091384 2.546116 2.504868 3.062513 4.734270 4.397237 0.000000 3.994077 4.537651 2.650769 5.039343 6.000069 2.768924 2.164205 4.202387 1.095515 5.218271 2.147017 6.615954 3.392561 7.741334 2.668361 3.956158 4.741773 9.105355 4.301455 6.053351 2.538017 3.078197 3.061983 2.524954 4.398866 4.730553 1.737856 0.000000 8.701124 8.578910 7.392833 9.783465 10.480259 2.785607 4.210687 2.157787 5.228870 1.097748 6.606915 2.157833 7.298797 2.787573 7.453080 6.908115 9.185949 4.213131 7.436868 10.718976 3.109773 2.562104 4.405774 4.742748 3.062458 2.507810 5.108217 5.390920 0.000000 8.459987 8.819681 6.783283 9.373281 10.435658 2.784376 4.211686 2.157849 5.229247 1.097779 6.604066 2.157802 7.575261 2.787593 7.155683 7.522175 9.188389 4.213042 8.095949 10.451382 2.562946 3.104345 4.745665 4.408202 2.509085 3.062420 5.399654 5.100838 1.756779 0.000000 9.534173 9.459677 8.372666 10.501262 11.167546 4.214989 5.229928 2.785564 6.628190 2.158383 7.739360 1.097941 8.340553 2.157235 8.433306 8.046183 9.987636 2.775027 8.929296 11.371599 4.744632 4.407886 5.123915 5.410146 3.104110 2.561061 6.745898 6.964761 2.509122 3.062886 0.000000 9.314674 9.678570 7.839723 10.120282 11.125751 4.214136 5.230736 2.785627 6.628458 2.158332 7.736927 1.097941 8.583519 2.157205 8.171695 8.579124 9.989914 2.774924 9.485156 11.119789 4.405580 4.743538 5.418957 5.119460 2.559884 3.106203 6.969116 6.742698 3.062860 2.508912 1.756638 0.000000 10.916421 11.231314 9.233659 11.786210 12.852310 5.236270 6.627860 4.214469 7.752145 2.785610 9.101309 2.156463 10.002226 1.096937 9.643551 9.835430 11.626997 2.160338 10.427822 12.859722 5.124218 5.414710 6.982465 6.756136 4.404224 4.741684 7.866448 7.662103 3.105461 2.561278 3.060594 2.506628 0.000000 11.104299 11.043452 9.690091 12.114826 12.888583 5.237072 6.627326 4.214509 7.752038 2.785744 9.103489 2.156464 9.794745 1.096925 9.866193 9.374566 11.625141 2.160314 9.925319 13.078045 5.418450 5.123523 6.756272 6.978945 4.741148 4.404134 7.669636 7.858249 2.561421 3.105752 2.506606 3.060570 1.755646 0.000000 4.616308 2.488128 5.758775 5.893312 4.813933 5.598811 4.490945 6.492933 3.990897 7.738550 3.373449 8.789768 2.117356 10.078157 4.501004 1.091816 3.798935 11.193838 2.161959 5.884578 6.342578 5.365875 3.835948 5.115248 6.943855 6.062778 3.667021 4.984247 7.572163 8.293837 8.478428 9.128702 10.509721 9.950542 0.000000 4.695544 3.264218 5.086467 6.057052 5.627510 3.923426 3.018800 4.899685 2.654460 6.069229 2.705375 7.211795 2.149354 8.450998 4.067741 1.091453 4.373791 9.643383 2.166532 6.422100 4.686000 3.613211 2.450665 3.862923 5.463770 4.575594 2.180914 3.687287 5.873961 6.588632 6.997207 7.607022 8.830570 8.311435 1.758039 0.000000 12.076275 12.048463 10.797868 12.989512 13.727136 6.663967 7.784771 5.269298 9.155309 4.246142 10.311986 2.817884 10.930513 2.177802 10.962665 10.587663 12.565065 1.095201 11.408716 13.889126 7.013044 6.787952 7.716427 7.909196 5.445168 5.153579 9.238812 9.398819 4.433724 4.771117 2.592523 3.134815 3.077208 2.522747 10.989545 9.521885 0.000000 12.927887 13.066175 11.410922 13.809262 14.730757 7.296648 8.589397 6.043754 9.850296 4.739161 11.126637 3.506602 11.881583 2.184074 11.725673 11.583700 13.534016 1.094273 12.267830 14.807697 7.402990 7.402128 8.714472 8.710350 6.207058 6.208283 9.921263 9.914358 4.896442 4.896077 3.781398 3.780912 2.505518 2.506094 12.106414 10.524335 1.768343 0.000000 11.901645 12.221160 10.386574 12.680509 13.691859 6.662725 7.784444 5.268491 9.154738 4.245577 10.309264 2.817154 11.117258 2.177811 10.760509 10.999816 12.565855 1.095206 11.850835 13.681338 6.786247 7.011376 7.915693 7.711051 5.151477 5.445900 9.403389 9.233761 4.770699 4.433344 3.133792 2.591595 2.523396 3.077212 11.500892 9.980562 1.767632 1.768335 0.000000 4.887828 3.083258 5.936395 6.086825 5.105333 6.432075 5.491133 7.694601 4.338703 8.775630 3.767318 10.070261 2.785207 11.216668 4.775409 2.180771 4.167585 12.513764 1.093213 6.094678 6.855604 6.051126 5.281669 6.191811 8.213049 7.553575 3.765272 4.947793 8.501796 9.091545 9.964705 10.472319 11.464817 11.003482 2.507296 3.076813 12.465176 13.333803 12.876377 0.000000 5.999564 4.184102 6.656061 7.314775 6.491046 5.826858 5.198654 6.974775 4.338864 7.882876 4.298300 9.132486 3.468873 10.172940 5.584619 2.174304 5.408007 11.452848 1.093162 7.466434 6.387426 5.204189 4.855984 6.110934 7.682210 6.730219 3.472073 5.061364 7.435443 8.305793 8.949008 9.684173 10.503283 9.830096 2.500244 2.490877 11.340849 12.219198 11.932475 1.770624 0.000000 4.941035 3.729397 5.259008 6.222618 5.864896 5.036933 4.363999 6.409587 3.132947 7.348132 3.161833 8.733134 2.798944 9.786585 4.344838 2.187020 4.682560 11.156852 1.093173 6.596322 5.347496 4.567647 4.384129 5.197137 7.006049 6.430298 2.321816 3.608403 7.036452 7.564735 8.750219 9.180316 9.949573 9.554535 3.078382 2.537140 11.205017 11.923829 11.545492 1.769382 1.770340 0.000000 2.486449 4.686059 1.010236 2.439201 4.501694 5.510364 4.415581 6.392743 3.946516 7.637882 3.335685 8.681965 4.443519 9.971453 2.034707 5.827554 3.864275 11.082692 6.537841 3.764670 5.273276 6.265234 5.050789 3.753495 5.955577 6.847105 4.945504 3.636745 8.201051 7.472184 9.022419 8.365499 9.844687 10.408452 6.511209 5.981531 11.391493 11.995828 10.874357 6.716992 7.555372 6.177769 0.000000 3.225499 4.802654 1.008614 3.794274 5.430985 3.899347 3.021854 4.889401 2.642431 6.047484 2.701003 7.198131 4.082110 8.429783 2.039567 5.184112 4.431549 9.628254 5.847213 5.040748 3.569107 4.655535 3.882745 2.482304 4.575311 5.463514 3.665965 2.153138 6.562529 5.842918 7.600602 6.988754 8.283790 8.805932 6.030573 5.076187 9.971776 10.504461 9.509883 6.277684 6.756558 5.340887 1.722709 0.000000 3.122707 4.434225 4.893249 2.092680 2.136897 8.980584 7.524420 9.839936 6.862287 11.290215 5.445939 12.254870 5.390119 13.689901 4.424770 6.783422 3.152358 14.709385 7.461940 1.079647 9.104054 9.517525 7.600270 7.077787 9.506476 9.900024 7.554770 7.048980 11.723352 11.392586 12.303880 11.989221 13.773933 14.048611 6.880370 7.487990 14.792691 15.711360 14.529259 7.051295 8.481009 7.626505 4.437183 5.883431 0.000000 C15H25N5 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 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;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/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.533,-1.1108,.0307;-3.5884,1.0892,-.8645;-1.8083,-2.0145,1.2834;-4.3197,-2.2319,.0595;-5.3421,-.5579,-1.1075;2.2048,.2709,.6983;.8171,.0526,.0934;3.3408,-.1866,-.2204;-.3165,.5169,1.0256;4.733,.0332,.3777;-1.6919,.289,.4399;5.8689,-.4262,-.5404;-2.3751,1.2698,-.3145;7.2628,-.2075,.0552;-2.2992,-.9629,.5997;-1.7757,2.6392,-.5206;-4.1529,-.101,-.6774;8.3882,-.6711,-.8724;-2.1395,3.6024,.6223;-5.3748,-1.8227,-.636;2.2713,-.2658,1.6534;2.3326,1.3356,.9322;.7386,.5944,-.8562;.6815,-1.0096,-.1423;3.2107,-1.2515,-.4524;3.2695,.348,-1.1764;-.1813,1.5739,1.2577;-.2311,-.0032,1.986;4.8631,1.0985,.6085;4.8036,-.5,1.3347;5.7988,.1066,-1.4978;5.7393,-1.4917,-.7714;7.333,-.7403,1.0115;7.3926,.8571,.2854;-2.1579,3.0348,-1.4637;-.6904,2.5705,-.6142;8.3596,-.131,-1.8247;9.3727,-.5052,-.4245;8.2986,-1.7397,-1.0948;-3.2235,3.7211,.6996;-1.7009,4.5873,.442;-1.7696,3.2358,1.5834;-2.2681,-2.9093,1.1917;-.8337,-2.0223,1.5431;-6.2085,-2.4877,-.8043; 0.6951426 0.1027577 0.0942971 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= 1005 RedAO= T EigKep= 1.52D-06 NBF= 1005 NBsUse= 1003 1.00D-06 EigRej= 6.48D-07 NBFU= 1003 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= 1087 1087 1087 1087 1087 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -860.738048228021 -860.788467791106 -0.050419563086 -860.788467379622 0.000000411484 -860.788687881143 -0.000220501521 -860.788709119831 -0.000021238688 -860.788711342011 -0.000002222180 -860.788711498729 -0.000000156718 -860.788711520707 -0.000000021978 -860.788711522576 -0.000000001869 -860.788711522514 0.000000000061 -860.788711522596 -0.000000000082 -860.788711523 11 8.565695661365e+02 -4.992996023667e+03 1.778145761320e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244163894 LenY= 4242897144 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. PT25334.700S 2022-06-17T20:51:59.000 -14.41671 -14.34606 -14.34512 -14.31232 -14.30783 -10.28301 -10.27140 -10.23094 -10.22841 -10.18735 -10.16919 -10.16696 -10.15821 -10.15615 -10.15375 -10.15335 -10.15195 -10.15130 -10.15104 -10.14748 -1.09802 -0.97053 -0.95359 -0.90078 -0.83809 -0.81910 -0.80023 -0.77846 -0.75996 -0.73744 -0.70128 -0.67062 -0.66484 -0.64039 -0.62082 -0.60052 -0.58885 -0.57954 -0.57006 -0.56676 -0.53334 -0.51205 -0.50295 -0.49591 -0.47735 -0.46245 -0.45301 -0.43358 -0.43261 -0.42518 -0.42250 -0.41972 -0.41123 -0.39777 -0.39388 -0.38668 -0.37955 -0.36985 -0.35660 -0.35487 -0.35354 -0.34975 -0.34598 -0.34290 -0.32879 -0.32823 -0.31790 -0.31701 -0.31352 -0.30591 -0.30097 -0.29897 -0.28099 -0.26212 -0.22738 -0.03958 -0.01836 0.00264 0.01573 0.01694 0.01829 0.02176 0.02875 0.03376 0.03462 0.03550 0.04007 0.04266 0.04588 0.05038 0.05351 0.05814 0.06161 0.06515 0.06858 0.07245 0.07531 0.07782 0.08042 0.08257 0.08542 0.09036 0.09690 0.09828 0.10065 0.10242 0.10638 0.11153 0.11348 0.11814 0.12183 0.12262 0.12607 0.12803 0.13067 0.13717 0.14338 0.14545 0.15130 0.15352 0.15990 0.16106 0.16520 0.16831 0.17120 0.17228 0.17608 0.17973 0.18178 0.18299 0.18679 0.19044 0.19253 0.19420 0.19587 0.19693 0.19865 0.19938 0.20501 0.20752 0.20912 0.21089 0.21602 0.21697 0.21847 0.22090 0.22470 0.22666 0.22735 0.23077 0.23297 0.23508 0.23747 0.23859 0.23922 0.24467 0.24696 0.24913 0.25377 0.25775 0.25918 0.26019 0.26184 0.26673 0.27138 0.27490 0.27714 0.28073 0.28251 0.28534 0.28872 0.28957 0.29287 0.29767 0.30166 0.30537 0.31212 0.31347 0.31863 0.32015 0.32308 0.32492 0.32918 0.33132 0.33224 0.33861 0.34248 0.34582 0.34696 0.34826 0.35258 0.35393 0.36021 0.36258 0.36428 0.36742 0.36948 0.37477 0.37802 0.37953 0.38843 0.39258 0.39325 0.39698 0.39943 0.40317 0.40845 0.41129 0.41591 0.42008 0.42554 0.42662 0.43366 0.43648 0.44018 0.44652 0.45013 0.45529 0.45785 0.46811 0.47070 0.47517 0.48110 0.48861 0.49821 0.50095 0.50412 0.50910 0.51556 0.51742 0.52395 0.53422 0.53801 0.54182 0.54388 0.54928 0.55640 0.56142 0.56251 0.56390 0.57162 0.57296 0.57831 0.58223 0.58738 0.58923 0.59331 0.59633 0.59899 0.60271 0.60343 0.60628 0.60879 0.61588 0.61979 0.62353 0.62615 0.62776 0.63210 0.63302 0.63468 0.63884 0.64245 0.64313 0.64504 0.64772 0.65219 0.65490 0.65567 0.65958 0.66584 0.66680 0.67034 0.67501 0.67809 0.68011 0.68736 0.68808 0.69409 0.69616 0.70072 0.70222 0.70971 0.71152 0.71407 0.71743 0.72035 0.72545 0.72898 0.73043 0.73555 0.73694 0.73800 0.74082 0.74835 0.75629 0.75832 0.75920 0.76703 0.77383 0.77999 0.78643 0.78810 0.79274 0.80004 0.80555 0.81209 0.81589 0.81883 0.82545 0.82753 0.83553 0.84012 0.84690 0.84954 0.85538 0.86764 0.87123 0.87611 0.88217 0.88499 0.89451 0.89726 0.90119 0.90928 0.91383 0.92583 0.93115 0.93656 0.94201 0.94843 0.95661 0.96483 0.96810 0.97734 0.98012 0.98351 0.98797 0.99419 1.00038 1.00267 1.00852 1.01143 1.01950 1.03233 1.03740 1.04137 1.05195 1.06074 1.06679 1.06943 1.07440 1.07944 1.08566 1.08922 1.09809 1.10205 1.10744 1.11423 1.11582 1.12271 1.12537 1.12695 1.13528 1.14306 1.14372 1.14777 1.15342 1.15877 1.16049 1.16590 1.17031 1.17313 1.17519 1.18197 1.18252 1.18745 1.19068 1.19554 1.20121 1.20601 1.21042 1.21122 1.22046 1.22483 1.22738 1.23381 1.24287 1.24486 1.24964 1.25309 1.25795 1.26117 1.26905 1.27481 1.27782 1.28581 1.29296 1.29472 1.30196 1.31266 1.31392 1.32399 1.32674 1.33106 1.33543 1.34092 1.34540 1.35459 1.35758 1.36150 1.37145 1.37892 1.38018 1.38650 1.38840 1.39126 1.39755 1.40360 1.40982 1.41305 1.41574 1.42696 1.43243 1.43584 1.44217 1.44772 1.45483 1.45967 1.46335 1.46598 1.47207 1.47707 1.48433 1.48788 1.49409 1.49757 1.49853 1.50333 1.51242 1.51352 1.52442 1.52533 1.53015 1.53980 1.54350 1.54587 1.55264 1.55556 1.56137 1.56630 1.57963 1.58266 1.59388 1.59538 1.60808 1.61028 1.62145 1.62229 1.62832 1.63632 1.63737 1.64227 1.64726 1.66262 1.66385 1.67222 1.67968 1.68313 1.68833 1.69637 1.70389 1.71270 1.71671 1.72833 1.73252 1.73905 1.74066 1.75294 1.75732 1.76003 1.77310 1.78386 1.79192 1.79523 1.79605 1.80693 1.81416 1.82754 1.83147 1.84455 1.86314 1.86916 1.87555 1.88183 1.88885 1.89346 1.90009 1.90617 1.91476 1.92717 1.93309 1.93950 1.95072 1.95597 1.96211 1.96849 1.97379 1.97694 1.98404 1.99219 2.00953 2.01126 2.02453 2.03557 2.05486 2.05846 2.06216 2.07846 2.08307 2.09154 2.10301 2.11853 2.12633 2.13677 2.14390 2.15166 2.16675 2.17224 2.18746 2.19029 2.19334 2.21737 2.22914 2.24082 2.25086 2.25712 2.26133 2.27392 2.28681 2.29262 2.30444 2.31603 2.31998 2.32799 2.34929 2.35486 2.36010 2.37124 2.38084 2.38723 2.39595 2.41112 2.41247 2.41887 2.43689 2.46141 2.47245 2.48024 2.48762 2.50131 2.51855 2.53299 2.55736 2.56611 2.57439 2.59322 2.64495 2.65369 2.66352 2.67130 2.67958 2.69573 2.72361 2.73051 2.73873 2.75818 2.77324 2.79646 2.80207 2.80931 2.81664 2.82772 2.83177 2.83293 2.83931 2.84985 2.85397 2.86759 2.87834 2.88124 2.89273 2.90963 2.91588 2.92018 2.92516 2.93842 2.94804 2.95819 2.96001 2.96317 2.96869 2.98159 2.98225 2.99109 3.00063 3.00615 3.01654 3.02937 3.03284 3.03855 3.04236 3.05449 3.06204 3.07044 3.07499 3.07984 3.08944 3.09334 3.09800 3.09983 3.11265 3.11444 3.12159 3.12479 3.13343 3.14137 3.14664 3.15355 3.16200 3.16424 3.17494 3.18287 3.18578 3.19809 3.20721 3.21306 3.21943 3.23072 3.23371 3.23939 3.24395 3.25106 3.25684 3.25993 3.26872 3.27498 3.27764 3.28252 3.29324 3.30100 3.31117 3.31444 3.31603 3.32900 3.33429 3.33993 3.35185 3.35283 3.35780 3.36109 3.37472 3.38345 3.40086 3.40449 3.41175 3.41500 3.42803 3.43192 3.43544 3.44366 3.45632 3.47341 3.48839 3.50113 3.50828 3.51353 3.54009 3.55076 3.55964 3.56508 3.57834 3.59020 3.59663 3.60507 3.61469 3.62733 3.63814 3.64370 3.65555 3.66172 3.67041 3.68095 3.68193 3.68377 3.69850 3.70860 3.71948 3.73042 3.73413 3.75510 3.76171 3.76536 3.77671 3.78435 3.82818 3.83334 3.84663 3.86745 3.87075 3.88388 3.89449 3.90118 3.91025 3.91600 3.92174 3.92721 3.93243 3.95079 3.96147 3.96261 3.97290 3.98095 3.99843 3.99945 4.00601 4.01471 4.02491 4.03414 4.04063 4.07293 4.07982 4.09157 4.10650 4.10859 4.11012 4.13244 4.14713 4.15036 4.16800 4.16983 4.17914 4.18613 4.19038 4.20325 4.21761 4.23094 4.23381 4.23799 4.24600 4.25028 4.25621 4.26490 4.27267 4.27675 4.29084 4.30542 4.31257 4.32026 4.32485 4.33279 4.33758 4.34573 4.35030 4.35527 4.36798 4.37812 4.38102 4.39618 4.40329 4.40886 4.42779 4.44628 4.45063 4.45899 4.46059 4.47247 4.48224 4.48780 4.49947 4.50220 4.50764 4.51102 4.51431 4.52167 4.52374 4.53094 4.54072 4.54847 4.55995 4.56481 4.56794 4.56850 4.58816 4.59453 4.61120 4.61811 4.62014 4.62885 4.63591 4.65661 4.67087 4.67387 4.68404 4.69086 4.69951 4.70577 4.71946 4.72582 4.74186 4.74231 4.77150 4.77745 4.79453 4.79727 4.80362 4.80747 4.81655 4.84075 4.84996 4.85289 4.87094 4.88971 4.89514 4.90709 4.91891 4.93063 4.95155 4.96281 4.97372 4.98847 4.98957 5.01050 5.04828 5.05361 5.10242 5.13600 5.14603 5.16816 5.20888 5.26383 5.30260 5.33881 5.36422 5.36800 5.38896 5.42612 5.43387 5.48102 5.52629 5.53842 5.55614 5.56356 5.57051 5.58420 5.59429 5.60788 5.68254 5.69721 5.75249 5.76134 5.77743 5.78524 5.79973 5.80833 5.82696 5.84410 5.84913 5.86273 5.87299 5.88227 5.89097 5.90528 5.96526 5.99881 6.09598 6.13587 6.32691 6.44290 6.50967 6.59062 6.75287 6.90220 7.15389 7.16501 7.17465 7.17840 7.18526 7.21091 7.21992 7.23320 7.24222 7.26769 7.28990 7.29863 7.31185 7.31574 7.33302 7.33937 7.34925 7.36806 7.37941 7.38258 7.39259 7.40719 7.42849 7.44734 7.46797 7.49301 7.51906 7.57474 7.59317 7.59415 7.60717 7.66659 7.68004 7.69483 7.69681 7.70217 7.74341 7.77633 7.80225 7.82221 7.83251 7.84603 7.86505 7.88226 7.92249 7.96239 7.97577 7.99814 8.00717 8.06244 8.06912 8.07951 8.12843 8.13318 8.15190 8.17262 8.17901 8.19943 8.23369 8.25109 8.26637 8.29683 8.32060 8.34535 8.37438 8.39250 8.43582 8.45377 8.48318 8.56042 8.62615 8.71213 8.75795 8.78776 8.90157 10.16952 10.28633 10.39423 10.44144 10.46827 10.50866 10.51946 10.52848 10.54530 10.60309 10.66137 10.71054 10.75736 10.76479 10.78729 10.90961 10.95848 11.09461 11.11613 11.24387 11.27873 11.33485 11.51332 11.72197 12.27534 24.24136 24.30877 24.33478 24.38320 24.45196 24.49520 24.51528 24.53751 24.55571 24.55795 24.68572 25.02676 25.16062 25.24645 25.50940 36.13865 36.18269 36.21367 36.31720 36.37199 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 N N N N N 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 -0.831660 -1.140855 -0.958207 -0.558863 -0.974029 -0.364799 -0.424776 -0.309357 -0.430708 -0.310184 0.368871 -0.338518 0.757123 -0.131315 1.061402 -0.406446 1.389643 -0.599776 -0.587750 0.515909 0.155380 0.157007 0.159899 0.155737 0.155685 0.155324 0.180454 0.173843 0.153079 0.153221 0.156046 0.155877 0.148304 0.148375 0.141940 0.206054 0.155832 0.146379 0.155816 0.169278 0.153727 0.161119 0.276223 0.301723 0.197973 -0.00000 8.5793 -2.0341 4.3417 9.8281 -173.3099 -116.4403 -128.9070 7.9819 -12.2985 -1.1731 -33.7575 23.1121 10.6454 7.9819 -12.2985 -1.1731 195.0997 -10.7596 13.7527 -1.2537 -44.0061 72.4590 21.9855 -8.3011 9.5786 -19.8674 -14989.3825 -1706.3971 -590.9503 391.5648 -252.1599 33.6392 -34.3922 -39.9097 -14.4946 -2535.7032 -2529.9906 -385.8003 68.4148 8.2080 22.2146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS3 APULGAR 2022-06-17T00:00:00.000 0 Single Point ametoctradin CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.7887115 RMSD=4.147e-09 Dipole=-1.9283342,2.6245855,-2.0843065 Quadrupole=11.6793599,-15.3455328,3.6661729,14.9637752,-6.8946992,12.2216844 PG=C01 [X(C15H25N5)] 0 -0.3293388332 -3.3391545535 1.0738300777 0 1.9924707856 -2.8530967934 1.2058783909 0 -1.8831428734 -2.1694128335 -0.182177638 0 -1.2241020957 -4.2414743883 1.5853531713 0 0.8816581156 -4.667129309 2.3561376884 0 -0.4204968296 2.108828416 -1.2901241919 0 -0.1680291018 0.9309431599 -0.3476493712 0 -0.8361198996 3.3874055467 -0.5579141803 0 0.2498510324 -0.3483041838 -1.0950631806 0 -1.0862956964 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