Gaussian 16 GINC-HAMILTON20 APULGAR Optimization naftifine CONF7 gas EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 77 77 616 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C21H22N)] C1[X(C21H22N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 266.23139999999984 1 1 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:1.5325,-.435,-.4706;2.4537,.7353,-.7287;2.5026,1.6513,.4499;1.3749,2.4623,.7667;1.4242,3.2581,1.9413;1.1574,-1.154,-1.7475;3.62,1.6827,1.245;2.076,-1.3569,.5575;.2065,2.5206,-.0307;2.5924,3.2517,2.737;3.6736,2.4923,2.3932;.309,4.0519,2.2887;.1149,-2.1897,-1.5149;-.8561,3.3047,.3292;-.8114,4.0715,1.5067;-1.1837,-1.9252,-1.6988;-2.3177,-2.8156,-1.4921;-3.6035,-2.2917,-1.6314;-2.1757,-4.164,-1.1531;-4.7203,-3.0844,-1.4266;-3.2893,-4.9564,-.9538;-4.5647,-4.4187,-1.0864;2.0836,1.2316,-1.6268;3.434,.3201,-.9629;2.0831,-1.5672,-2.1511;.8051,-.3834,-2.4345;4.4811,1.0762,.9893;1.3301,-2.1093,.7946;2.3202,-.7933,1.453;2.9716,-1.8338,.1654;.149,1.9858,-.9728;2.621,3.8679,3.6267;4.5686,2.5032,2.999;.3572,4.6541,3.1871;.4479,-3.1715,-1.201;-1.7326,3.3477,-.3032;-1.6579,4.6855,1.7808;-1.4512,-.9273,-2.0425;-3.7316,-1.2503,-1.9024;-1.1932,-4.6075,-1.0543;-5.7096,-2.6623,-1.5374;-3.1673,-6,-.6978;-5.4334,-5.0432,-.929;.6621,-.0502,-.0921; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517881/Gau-2334974.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517881/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization naftifine CONF7 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5116 1.5127 1.484 1.0241 1.4935 1.0909 1.09 1.4247 1.3718 1.4196 1.4158 1.4134 1.4123 1.4878 1.0911 1.0908 1.4059 1.0839 1.0856 1.0859 1.0878 1.3688 1.0849 1.3651 1.0827 1.0808 1.3664 1.0827 1.338 1.0832 1.4059 1.0816 1.0811 1.4565 1.0887 1.3954 1.3976 1.3848 1.0836 1.3813 1.0825 1.3857 1.0813 1.3904 1.0814 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 112.0205 112.0883 106.8701 112.352 106.2507 106.7799 111.0979 106.6234 106.8552 112.4423 111.9486 107.5484 119.9174 119.8756 120.184 118.3969 123.4635 118.1393 119.4672 119.414 121.1165 111.8791 106.3756 106.0196 112.8711 111.3392 107.9719 121.1728 119.838 118.9891 109.2811 109.3396 108.9144 109.5197 109.9109 109.8574 121.0748 120.8367 118.0077 121.0214 118.8073 120.1699 119.7191 119.6771 120.6027 120.9871 118.7904 120.2214 121.3973 117.4427 121.1565 120.5306 119.8734 119.5898 119.8366 120.3449 119.8118 127.9729 117.5834 114.4435 118.2761 123.0328 118.6897 120.8913 119.6498 119.4589 120.4383 120.6435 118.914 119.7993 119.9461 120.2538 120.255 119.7903 119.9542 119.9236 120.1039 119.9717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 163.8651 41.0302 -73.7565 -68.7731 168.3919 53.6052 47.8834 -74.9516 170.2617 -172.5272 63.7938 -50.975 60.2525 -63.4265 -178.1953 -56.1706 -179.8496 65.3816 173.1564 53.293 -66.7603 -59.6595 -179.5228 60.4239 56.4456 -63.4177 176.529 -71.3041 106.9551 48.1101 -133.6307 169.3188 -12.422 176.091 -4.0974 -2.1628 177.6488 -177.2756 2.7918 0.979 -178.9536 1.674 -178.8722 -178.1477 1.306 179.1631 -4.1697 -1.0249 175.6423 0.0059 179.5774 -179.4382 0.1333 -0.4408 179.9412 179.0037 -0.6143 94.9681 -85.7054 -145.0893 34.2372 -23.4668 155.8597 0.7461 -179.6165 -179.3208 0.3166 -0.1428 178.9524 -176.9017 2.1935 -1.2349 179.1311 179.1994 -0.4346 -0.744 -179.8011 178.8685 -0.1886 -178.7794 1.0369 1.9191 -178.2646 1.0466 -179.8912 -178.0511 1.011 174.3028 -5.2601 -5.5184 174.9187 -178.9826 0.9524 0.5996 -179.4654 179.213 -1.5369 -0.3482 178.902 -0.3851 179.9235 179.6797 -0.0116 -0.1142 179.6226 -179.3772 0.3596 -0.0878 -179.7659 179.6026 -0.0755 0.3363 -179.9851 -179.4 0.2785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 968 638 1613.5146220388 44 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= 616 RedAO= T EigKep= 1.09D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.80D-07 NBFU= 611 Berny optimization. local minimum Step number 12 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00232 0.00292 0.00304 0.00571 0.01049 0.01608 0.01748 0.01857 0.01888 0.01894 0.01964 0.02111 0.02116 0.02136 0.02154 0.02158 0.02173 0.02209 0.02224 0.02239 0.02244 0.02250 0.02260 0.02265 0.02267 0.02282 0.02284 0.02291 0.02350 0.02371 0.02402 0.02880 0.03295 0.04362 0.04739 0.05055 0.05333 0.05679 0.05707 0.06066 0.06152 0.08447 0.09078 0.12787 0.13090 0.15852 0.15975 0.15990 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16023 0.16067 0.16092 0.16176 0.17975 0.18769 0.21954 0.21991 0.22000 0.22002 0.22054 0.22187 0.22572 0.22956 0.23486 0.23797 0.24384 0.24666 0.25041 0.25096 0.25952 0.27098 0.31852 0.33334 0.33961 0.34658 0.34677 0.34760 0.34830 0.34912 0.35023 0.35168 0.35355 0.35422 0.35533 0.35564 0.35601 0.35670 0.35678 0.35703 0.35799 0.35815 0.35825 0.35844 0.35867 0.35894 0.36682 0.37873 0.38999 0.40901 0.41465 0.42181 0.42680 0.43163 0.43612 0.43902 0.44375 0.44972 0.46705 0.47748 0.48172 0.49094 0.49421 0.49515 0.50908 0.53733 0.58074 -1.91270057e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.89582 2.90290 2.83180 1.93676 2.83430 2.06149 2.05972 2.70601 2.60755 2.70730 2.68775 2.68257 2.68134 2.81818 2.06402 2.06201 2.66682 2.05083 2.05506 2.05534 2.05926 2.60168 2.05180 2.59430 2.04913 2.04648 2.59634 2.04906 2.54121 2.04863 2.66781 2.04794 2.04689 2.76193 2.06037 2.65460 2.65807 2.62952 2.05068 2.62229 2.04789 2.63202 2.04734 2.64137 2.04766 2.04767 1.95185 1.95564 1.86311 1.96426 1.85382 1.86703 1.94386 1.84924 1.85462 1.96361 1.95600 1.88999 2.09424 2.09035 2.09808 2.06448 2.15770 2.06100 2.08417 2.08167 2.11731 1.96223 1.83981 1.84121 1.97272 1.94517 1.89479 2.11537 2.08945 2.07836 1.90084 1.89825 1.89128 1.92362 1.92567 1.92351 2.11420 2.10541 2.06235 2.11233 2.07165 2.09919 2.09119 2.08828 2.10368 2.11272 2.07082 2.09964 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0.00006 0.00003 -0.00004 -0.00002 -0.00006 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00029 0.00026 0.00031 0.00031 0.00028 0.00034 0.00036 0.00033 0.00038 0.00022 0.00018 0.00022 0.00017 0.00013 0.00017 0.00018 0.00015 0.00018 0.00043 0.00043 0.00045 0.00045 0.00045 0.00047 0.00040 0.00039 0.00042 -0.00002 -0.00007 -0.00002 -0.00007 -0.00004 -0.00009 -0.00006 -0.00005 -0.00001 0.00000 0.00005 0.00004 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00035 -0.00032 -0.00037 -0.00034 -0.00031 -0.00028 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00000 -0.00002 -0.00000 -0.00002 0.00013 0.00009 0.00010 0.00006 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.89582 2.90306 2.83171 1.93675 2.83427 2.06149 2.05972 2.70600 2.60756 2.70730 2.68776 2.68256 2.68134 2.81815 2.06401 2.06200 2.66680 2.05083 2.05506 2.05534 2.05926 2.60168 2.05181 2.59430 2.04913 2.04648 2.59633 2.04906 2.54122 2.04863 2.66781 2.04794 2.04689 2.76192 2.06037 2.65459 2.65806 2.62952 2.05068 2.62228 2.04789 2.63202 2.04734 2.64137 2.04766 2.04767 1.95184 1.95568 1.86311 1.96426 1.85377 1.86704 1.94389 1.84922 1.85462 1.96364 1.95600 1.88995 2.09427 2.09034 2.09807 2.06449 2.15770 2.06100 2.08416 2.08167 2.11731 1.96222 1.83977 1.84118 1.97277 1.94519 1.89478 2.11538 2.08944 2.07837 1.90088 1.89831 1.89131 1.92358 1.92566 1.92345 2.11421 2.10541 2.06235 2.11233 2.07166 2.09918 2.09119 2.08829 2.10367 2.11272 2.07083 2.09962 2.12585 2.04529 2.11178 2.10336 2.09239 2.08732 2.09306 2.10000 2.09001 2.23646 2.04997 1.99668 2.06683 2.14792 2.06843 2.11029 2.08607 2.08681 2.10387 2.10202 2.07729 2.09221 2.09313 2.09784 2.09899 2.09100 2.09320 2.09258 2.09650 2.09410 2.89549 0.75491 -1.25298 -1.16348 2.97913 0.97123 0.87502 -1.26556 3.00973 -2.98671 1.13996 -0.86327 1.07688 -1.07964 -3.08287 -0.96055 -3.11707 1.16289 3.02485 0.92798 -1.16310 -1.04078 -3.13765 1.05445 0.98871 -1.10815 3.08395 -1.20536 1.90218 0.86801 -2.30764 3.00273 -0.17292 3.07056 -0.07086 -0.03682 3.10495 -3.09663 0.04602 0.01083 -3.12971 0.03356 -3.11767 -3.10820 0.02375 3.11922 -0.07647 -0.02220 3.06531 -0.00434 3.13151 -3.13609 -0.00023 -0.00544 3.14141 3.12632 -0.01002 1.71703 -1.44897 -2.48573 0.63145 -0.34603 2.77115 0.01937 -3.13113 -3.12327 0.00941 0.00196 3.12709 -3.08684 0.03829 -0.02241 3.12817 3.12501 -0.00760 -0.01522 -3.14052 3.12103 -0.00426 3.14067 0.01303 0.02440 -3.10323 0.01717 -3.14062 -3.10800 0.01739 -3.13354 0.00663 -0.00554 3.13462 3.14099 0.00350 0.00076 -3.13672 -3.14036 -0.00462 -0.00020 3.13554 -0.00034 -3.13945 3.13714 -0.00196 -0.00078 3.13842 -3.13660 0.00260 -0.00065 -3.13972 3.13845 -0.00062 0.00121 3.14028 -3.13799 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.001290 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.167728e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5324 1.5362 1.4985 1.0249 1.4998 1.0909 1.09 1.432 1.3799 1.4326 1.4223 1.4196 1.4189 1.4913 1.0922 1.0912 1.4112 1.0853 1.0875 1.0876 1.0897 1.3768 1.0858 1.3728 1.0844 1.0829 1.3739 1.0843 1.3448 1.0841 1.4117 1.0837 1.0832 1.4616 1.0903 1.4048 1.4066 1.3915 1.0852 1.3877 1.0837 1.3928 1.0834 1.3978 1.0836 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 165.8828 43.2385 -71.8084 -66.6805 170.6752 55.6283 50.1144 -72.5299 172.4232 -171.1382 65.3043 -49.474 61.6909 -61.8666 -176.6449 -55.046 -178.6035 66.6183 173.2862 53.1451 -66.6667 -59.6584 -179.7995 60.3887 56.6264 -63.5147 176.6735 -69.0606 108.991 49.7342 -132.2143 172.0462 -9.9023 175.9337 -4.0568 -2.1091 177.9004 -177.4266 2.6345 0.6206 -179.3183 1.922 -178.6308 -178.087 1.3603 178.7188 -4.3794 -1.2718 175.6301 -0.2484 179.422 -179.6841 -0.0137 -0.3111 179.9897 179.1253 -0.5739 98.399 -83.0012 -142.401 36.1988 -19.8082 158.7916 1.1091 -179.4021 -178.9517 0.5371 0.1131 179.1702 -176.8631 2.194 -1.2837 179.2321 179.051 -0.4332 -0.8721 -179.9376 178.8222 -0.2434 179.9397 0.7414 1.3928 -177.8055 0.9831 -179.9459 -178.0766 0.9943 -179.5377 0.3796 -0.3189 179.5984 179.9654 0.2002 0.0443 -179.7209 -179.9294 -0.265 -0.0121 179.6522 -0.0199 -179.8773 179.7452 -0.1122 -0.0442 179.8185 -179.7133 0.1494 -0.0371 -179.8926 179.8199 -0.0355 0.0692 179.9249 -179.7934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0419795460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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C21H22N(1+) 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 0 266.23139999999984 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0.5294590 0.1183851 0.1041249 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= 628 627 627 627 628 MxSgAt= 44 MxSgA2= 44. 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= 616 RedAO= T EigKep= 1.14D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 9.17D-07 NBFU= 611 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= 628 627 627 628 628 MxSgAt= 44 MxSgA2= 44. 1 -4.68026453e-01 -1.46674085e+00 7.47147257e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002929912 0.001416126 0.002116013 0.005808252 0.004824052 -0.004223045 0.000115915 -0.000058766 -0.002784184 -0.000517459 -0.002582995 -0.003748253 0.000596454 0.002484856 0.004468447 -0.001193358 -0.003028914 -0.007779768 0.005534874 -0.002023488 0.000753401 0.002635785 -0.005202756 0.006829869 0.000327875 -0.003251705 -0.004946968 -0.000571995 0.003309496 0.004325897 0.004918671 -0.001201212 0.001379576 0.000537960 0.002812891 0.004391332 0.003209552 -0.002510029 -0.000856900 -0.005399048 0.001187181 -0.001843038 -0.004723014 0.002387197 0.000127098 -0.003073632 0.001535662 -0.000591050 0.003778458 0.002920693 -0.000632215 -0.002775651 0.005273562 -0.001465992 0.004574986 -0.003743795 0.000916888 -0.004653774 0.002108029 -0.000709830 0.000812756 -0.005021380 0.001283205 -0.004632316 -0.003284916 0.000861020 -0.000558773 -0.000058519 0.000118100 0.000044129 -0.000743906 0.000310001 0.001227749 -0.000172715 0.000481952 -0.000356231 0.000596223 0.000001154 0.000766189 -0.000696575 -0.000340328 -0.001182139 -0.000789445 -0.000128886 0.000273600 0.001387540 0.000548639 0.001127183 -0.000222070 -0.001176620 0.000218026 -0.000671913 -0.000316076 -0.000219525 0.000773088 0.000940266 0.001274600 0.000018997 0.000840743 0.000304002 0.000585555 0.001044058 0.000227593 -0.000352488 0.000376182 -0.001297832 0.000102803 -0.000858813 -0.001255704 0.000829630 0.000314686 -0.000265232 0.001131941 -0.000306687 0.000056264 0.001164521 -0.000305586 0.000972865 -0.000116124 0.000003686 -0.001456167 0.000553091 -0.000114854 0.000126287 -0.001524037 0.000398271 -0.001239034 -0.000916242 0.000197755 -0.001169229 0.000770854 0.000100853 0.007779768 0.002404866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -868.271369506402 -868.271375996056 -0.000006489654 -868.271375935866 0.000000060189 -868.271376080841 -0.000000144975 -868.271376084785 -0.000000003944 -868.271376086015 -0.000000001230 -868.271376086212 -0.000000000198 -868.271376086114 0.000000000098 -868.271376086 8 8.642314636004e+02 -5.195449360615e+03 1.862093120194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414751202 LenY= 1414343520 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) PT70286.900S 2024-10-30T17:37:23.000 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.093193 -0.643030 0.499461 0.243683 0.155879 -0.592419 -0.073694 -0.393253 -0.399862 -0.002145 -0.458189 0.170541 -0.177648 -0.257239 -0.372068 0.033985 1.115800 -0.140785 -0.497479 -0.301979 -0.436683 -0.158661 0.209801 0.206583 0.219553 0.195126 0.126969 0.207469 0.222663 0.202654 0.138906 0.145661 0.152307 0.143077 0.147017 0.143778 0.151050 0.126512 0.127875 0.122512 0.145018 0.143941 0.149116 0.351389 1.00000 -14.57759 -10.37464 -10.37397 -10.36393 -10.31810 -10.31636 -10.31366 -10.30753 -10.30502 -10.30442 -10.30049 -10.29532 -10.29524 -10.29362 -10.29202 -10.29038 -10.28736 -10.28096 -10.28093 -10.27516 -10.27419 -10.27291 -1.15354 -1.00396 -0.97169 -0.95321 -0.93971 -0.91999 -0.88813 -0.87537 -0.86565 -0.85351 -0.85093 -0.82186 -0.81201 -0.74975 -0.74069 -0.73808 -0.72143 -0.70796 -0.68964 -0.68061 -0.66136 -0.64972 -0.63542 -0.63061 -0.61879 -0.61763 -0.58957 -0.58457 -0.57665 -0.56990 -0.55866 -0.55468 -0.55294 -0.55020 -0.54547 -0.53892 -0.53392 -0.52527 -0.52383 -0.51931 -0.51276 -0.49744 -0.49096 -0.48508 -0.46149 -0.45704 -0.45419 -0.45028 -0.44583 -0.42387 -0.41017 -0.36920 -0.35831 -0.34618 -0.34210 -0.17869 -0.16791 -0.14015 -0.12722 -0.11637 -0.11330 -0.10765 -0.10305 -0.08931 -0.08455 -0.08063 -0.07696 -0.07307 -0.07044 -0.06950 -0.06305 -0.05718 -0.05243 -0.04868 -0.04314 -0.03990 -0.03861 -0.03457 -0.03133 -0.02922 -0.02656 -0.02155 -0.01996 -0.01973 -0.01646 -0.01124 -0.00755 -0.00596 -0.00203 -0.00023 0.00484 0.00931 0.01275 0.01677 0.01999 0.02386 0.02721 0.02948 0.03196 0.03736 0.04013 0.04178 0.04246 0.04648 0.04772 0.05089 0.05236 0.05604 0.05792 0.06029 0.06250 0.06714 0.06831 0.07244 0.07366 0.07530 0.07714 0.08003 0.08193 0.08771 0.08905 0.08987 0.09294 0.09563 0.09784 0.10286 0.10371 0.10492 0.11058 0.11459 0.11621 0.11777 0.11849 0.12283 0.12416 0.12609 0.12861 0.12925 0.13337 0.13479 0.13757 0.13967 0.14524 0.14749 0.14956 0.15142 0.15495 0.15689 0.15744 0.15873 0.15994 0.16306 0.16749 0.16987 0.17104 0.17574 0.17730 0.18032 0.18701 0.18801 0.19026 0.19527 0.19814 0.20314 0.20343 0.20744 0.21446 0.21497 0.21869 0.21983 0.22136 0.22535 0.23188 0.23557 0.23667 0.23784 0.24359 0.24671 0.25589 0.26337 0.26768 0.27581 0.28448 0.28618 0.30065 0.31040 0.33783 0.34419 0.34963 0.35695 0.36436 0.36750 0.37058 0.38444 0.39276 0.39419 0.40367 0.41613 0.42003 0.43115 0.43610 0.43937 0.44262 0.44440 0.44646 0.44965 0.45124 0.45513 0.45632 0.45767 0.46441 0.46694 0.47379 0.47709 0.48501 0.48622 0.48993 0.49291 0.50196 0.50452 0.50872 0.51376 0.51553 0.52025 0.52810 0.53157 0.53611 0.54202 0.54707 0.55368 0.55591 0.56158 0.56664 0.57413 0.57722 0.58214 0.58505 0.58754 0.59215 0.59720 0.60148 0.60312 0.60571 0.61163 0.61428 0.61813 0.62367 0.62596 0.63274 0.63582 0.63997 0.64236 0.64862 0.65269 0.65456 0.66180 0.66356 0.67234 0.67945 0.69040 0.69857 0.70318 0.71341 0.72142 0.73075 0.73305 0.73817 0.74392 0.74698 0.75109 0.76040 0.76557 0.77091 0.77641 0.77972 0.78642 0.79735 0.79812 0.80550 0.81333 0.82072 0.82614 0.83283 0.83866 0.85480 0.86293 0.87373 0.87796 0.88631 0.88795 0.89422 0.90656 0.91361 0.92117 0.92489 0.93879 0.94167 0.94792 0.96111 0.97000 0.97151 0.98081 0.98403 0.99297 0.99365 1.00270 1.00447 1.01486 1.02769 1.03514 1.03565 1.04590 1.04784 1.05665 1.06893 1.10482 1.13003 1.15581 1.20417 1.21584 1.23334 1.25301 1.26741 1.27862 1.29994 1.32167 1.32390 1.34162 1.35597 1.36563 1.36728 1.37781 1.38031 1.38982 1.39222 1.39877 1.40290 1.40773 1.41339 1.41633 1.42074 1.42847 1.43347 1.44089 1.44985 1.45887 1.46178 1.46563 1.46827 1.47040 1.47806 1.47867 1.49246 1.50297 1.51031 1.51632 1.51997 1.53571 1.53764 1.54985 1.55672 1.56004 1.56491 1.58020 1.58613 1.59900 1.61226 1.62210 1.63498 1.63857 1.64231 1.64589 1.65110 1.65376 1.66302 1.66909 1.67436 1.67726 1.68040 1.68824 1.70424 1.71257 1.72212 1.73006 1.74288 1.75535 1.76743 1.77635 1.77697 1.78699 1.79450 1.80247 1.80767 1.81502 1.82167 1.82744 1.83092 1.83663 1.83995 1.84666 1.85527 1.86057 1.86502 1.86926 1.88216 1.88626 1.89180 1.89249 1.91086 1.91640 1.93009 1.93919 1.95196 1.97393 1.97648 1.99001 1.99892 2.01333 2.02474 2.03345 2.04878 2.05101 2.07464 2.07739 2.08809 2.09097 2.10123 2.11086 2.13440 2.14594 2.17445 2.18639 2.19433 2.23102 2.23439 2.25758 2.26840 2.27132 2.28788 2.28872 2.29293 2.30254 2.30664 2.31422 2.31836 2.32103 2.34221 2.34727 2.35889 2.36201 2.37946 2.40759 2.41170 2.42643 2.45235 2.46936 2.48065 2.48399 2.49810 2.52964 2.53680 2.53906 2.54913 2.55833 2.56476 2.58423 2.58840 2.59064 2.59553 2.60036 2.60880 2.60977 2.61295 2.61772 2.62870 2.63673 2.63833 2.64514 2.65219 2.65758 2.66248 2.66601 2.67337 2.67514 2.67662 2.69376 2.69748 2.70173 2.70670 2.71025 2.72027 2.73086 2.73580 2.74492 2.75363 2.76295 2.78595 2.79134 2.79780 2.81254 2.82213 2.83119 2.83735 2.83864 2.85474 2.85922 2.87371 2.90520 2.91754 2.95034 2.96375 2.97727 2.98663 3.00125 3.01157 3.05772 3.09581 3.10090 3.11181 3.14898 3.15669 3.19866 3.23907 3.25031 3.27233 3.28094 3.28311 3.29140 3.33032 3.37438 3.38050 3.40163 3.41295 3.42997 3.43693 3.44329 3.47111 3.48777 3.51906 3.52380 3.56999 3.58341 3.64485 3.64921 3.68678 3.69524 3.72421 3.80802 3.90615 3.92687 3.93218 3.94492 3.94986 4.01054 4.05367 4.06964 4.10070 4.11643 4.19290 4.29742 4.42342 4.50580 4.53398 4.57896 4.71296 4.72526 4.74620 23.42986 23.49350 23.68664 23.69429 23.73781 23.74260 23.79028 23.80566 23.84869 23.85079 23.85399 23.86001 23.89218 23.96015 23.99136 24.00603 24.00829 24.07239 24.08192 24.09517 24.10183 35.31312 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.094854 -0.542726 0.491966 0.179919 0.133855 -0.605954 -0.061753 -0.393770 -0.419619 0.036573 -0.528991 0.171992 -0.242984 -0.249453 -0.352686 0.109984 1.066151 -0.135476 -0.451549 -0.268861 -0.461872 -0.152600 0.207435 0.203431 0.218730 0.190717 0.128187 0.202588 0.224329 0.201980 0.141938 0.147423 0.154125 0.144707 0.146411 0.145409 0.152531 0.125157 0.129147 0.121241 0.146740 0.145072 0.150647 0.344763 1.00000 -4.75795447e-01 -1.42678627e+00 5.58422611e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2094 -3.6265 0.1419 3.8255 -73.7365 -97.3294 -122.9583 4.9043 2.4166 2.3355 24.2716 0.6787 -24.9502 4.9043 2.4166 2.3355 61.7838 -9.6049 6.0585 -29.7680 46.7276 -104.3059 3.5312 -13.8612 1.6454 23.4937 -9039.6056 -1921.6038 -673.0477 317.0818 -59.5910 -20.7280 9.1253 -7.8165 1.6255 -1903.0013 -1889.4509 -471.8137 20.9378 42.1772 -1.5659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -868.2713761 9.002E-9 6.88E-6 9.698157,3.8816019,-13.5797589,7.1459204,7.3711987,10.1176312 C01 [X(C21H22N1)] 1.4339142 -0.4315595 -0.1512127 0.000026786 0.000002968 0.000040177 -0.000006518 -0.000003040 0.000011365 -0.000003190 -0.000003104 -0.000010060 0.000004823 0.000002223 0.000004479 0.000000161 -0.000001168 -0.000000795 -0.000017627 -0.000022688 -0.000020067 0.000000719 0.000001281 0.000006092 -0.000018341 0.000022225 -0.000029093 -0.000002753 0.000001526 0.000002093 -0.000002927 0.000000653 -0.000001755 0.000002160 -0.000003620 -0.000001750 -0.000000267 -0.000000928 -0.000001149 0.000010939 0.000010695 -0.000001631 0.000000832 -0.000001417 -0.000000733 -0.000000108 0.000000701 0.000000206 -0.000005227 -0.000006509 0.000000771 0.000000549 0.000002699 -0.000000306 0.000001374 -0.000002455 0.000001625 -0.000002650 0.000002043 -0.000001447 -0.000001041 -0.000000766 -0.000000170 0.000001977 0.000000393 -0.000000317 0.000000416 0.000002027 -0.000001009 0.000000711 -0.000001498 -0.000001923 0.000000671 0.000001763 -0.000003822 0.000001093 0.000003920 0.000001005 0.000001900 -0.000000461 0.000001051 -0.000000093 0.000000011 -0.000000015 0.000004225 -0.000001645 0.000003251 0.000000613 -0.000005341 0.000004153 0.000003328 0.000001216 0.000005545 -0.000000222 -0.000000194 -0.000000127 0.000000833 -0.000001038 0.000000892 -0.000000553 0.000001227 0.000000294 -0.000001343 0.000000218 0.000000001 -0.000002567 -0.000001540 -0.000003014 0.000000440 0.000000191 -0.000000301 0.000000258 -0.000000458 0.000001114 0.000000874 -0.000000109 -0.000000798 -0.000000403 0.000000034 -0.000000363 -0.000000333 -0.000001324 0.000000476 0.000000350 -0.000000196 -0.000000158 -0.000000193 0.000000255 -0.000000635 0.000000309 -0.000000014 -0.000000316 0.000000014 0.000001245 -0.000002838 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:1.5168,-.4203,-.4395;2.4405,.763,-.7474;2.5369,1.6995,.4202;1.4034,2.4869,.8017;1.5073,3.3026,1.9749;1.1319,-1.1907,-1.7116;3.7072,1.7687,1.1481;2.0811,-1.3127,.6239;.1779,2.5046,.0802;2.7311,3.3379,2.6934;3.8134,2.5991,2.2842;.3869,4.0688,2.3885;.0723,-2.2097,-1.4609;-.8893,3.2618,.5082;-.7893,4.0443,1.679;-1.2227,-1.9662,-1.7293;-2.3664,-2.8565,-1.541;-3.6419,-2.392,-1.9026;-2.249,-4.1563,-1.0164;-4.7665,-3.1964,-1.746;-3.3708,-4.9581,-.8612;-4.6334,-4.4811,-1.2246;2.0266,1.2435,-1.635;3.4079,.3348,-1.0099;2.0635,-1.625,-2.081;.7966,-.4326,-2.4212;4.5649,1.1768,.8453;1.3379,-2.062,.8862;2.328,-.7078,1.4935;2.9782,-1.7904,.2308;.0771,1.9581,-.8526;2.7998,3.9665,3.5742;4.747,2.6416,2.8313;.4766,4.6825,3.278;.3909,-3.1704,-1.0726;-1.8093,3.2709,-.0646;-1.6369,4.6347,2.0049;-1.4742,-.9932,-2.1523;-3.7508,-1.3934,-2.3132;-1.2793,-4.5482,-.7325;-5.7424,-2.8228,-2.032;-3.2662,-5.9587,-.4587;-5.5062,-5.1116,-1.1026;.6462,-.0267,-.0688; Gaussian 16 GINC-HAMILTON20 APULGAR Optimization naftifine CONF7 gas EM64L-G16RevC.01 126 C1[X(C21H22N)] 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:1.5168,-.4203,-.4395;2.4405,.763,-.7474;2.5369,1.6995,.4202;1.4034,2.4869,.8017;1.5073,3.3026,1.9749;1.1319,-1.1907,-1.7116;3.7072,1.7687,1.1481;2.0811,-1.3127,.6239;.1779,2.5046,.0802;2.7311,3.3379,2.6934;3.8134,2.5991,2.2842;.3869,4.0688,2.3885;.0723,-2.2097,-1.4609;-.8893,3.2618,.5082;-.7893,4.0443,1.679;-1.2227,-1.9662,-1.7293;-2.3664,-2.8565,-1.541;-3.6419,-2.392,-1.9026;-2.249,-4.1563,-1.0164;-4.7665,-3.1964,-1.746;-3.3708,-4.9581,-.8612;-4.6334,-4.4811,-1.2246;2.0266,1.2435,-1.635;3.4079,.3348,-1.0099;2.0635,-1.625,-2.081;.7966,-.4326,-2.4212;4.5649,1.1768,.8453;1.3379,-2.062,.8862;2.328,-.7078,1.4935;2.9782,-1.7904,.2308;.0771,1.9581,-.8526;2.7998,3.9665,3.5742;4.747,2.6416,2.8313;.4766,4.6825,3.278;.3909,-3.1704,-1.0726;-1.8093,3.2709,-.0646;-1.6369,4.6347,2.0049;-1.4742,-.9932,-2.1523;-3.7508,-1.3934,-2.3132;-1.2793,-4.5482,-.7325;-5.7424,-2.8228,-2.032;-3.2662,-5.9587,-.4587;-5.5062,-5.1116,-1.1026;.6462,-.0267,-.0688; Optimization naftifine CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5324 1.5362 1.4985 1.0249 1.4998 1.0909 1.09 1.432 1.3799 1.4326 1.4223 1.4196 1.4189 1.4913 1.0922 1.0912 1.4112 1.0853 1.0875 1.0876 1.0897 1.3768 1.0858 1.3728 1.0844 1.0829 1.3739 1.0843 1.3448 1.0841 1.4117 1.0837 1.0832 1.4616 1.0903 1.4048 1.4066 1.3915 1.0852 1.3877 1.0837 1.3928 1.0834 1.3978 1.0836 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.833 112.05 106.7484 112.5439 106.2162 106.9728 111.3751 105.9537 106.2617 112.5067 112.0703 108.2884 119.9914 119.7685 120.2113 118.2859 123.6273 118.0868 119.4139 119.271 121.3127 112.4276 105.4133 105.4938 113.0284 111.4498 108.5633 121.2019 119.7165 119.0815 108.9102 108.7619 108.3623 110.2154 110.3329 110.2089 121.1348 120.6312 118.164 121.0276 118.6966 120.275 119.8166 119.6496 120.5318 121.0497 118.6492 120.3004 121.8022 117.1852 120.9975 120.5139 119.8855 119.5939 119.9237 120.3217 119.748 128.1381 117.4558 114.4018 118.4206 123.0666 118.5127 120.9106 119.523 119.566 120.5426 120.4363 119.0203 119.8754 119.9271 120.1974 120.2629 119.8051 119.9318 119.8958 120.1208 119.9832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 165.8828 43.2385 -71.8084 -66.6805 170.6752 55.6283 50.1144 -72.5299 172.4232 -171.1382 65.3043 -49.474 61.6909 -61.8666 -176.6449 -55.046 -178.6035 66.6183 173.2862 53.1451 -66.6667 -59.6584 -179.7995 60.3887 56.6264 -63.5147 176.6735 -69.0606 108.991 49.7342 -132.2143 172.0462 -9.9023 175.9337 -4.0568 -2.1091 177.9004 -177.4266 2.6345 0.6206 -179.3183 1.922 -178.6308 -178.087 1.3603 178.7188 -4.3794 -1.2718 175.6301 -0.2484 179.422 -179.6841 -0.0137 -0.3111 179.9897 179.1253 -0.5739 98.399 -83.0012 -142.401 36.1988 -19.8082 158.7916 1.1091 -179.4021 -178.9517 0.5371 0.1131 179.1702 -176.8631 2.194 -1.2837 179.2321 179.051 -0.4332 -0.8721 -179.9376 178.8222 -0.2434 179.9397 0.7414 1.3928 -177.8055 0.9831 -179.9459 -178.0766 0.9943 -179.5377 0.3796 -0.3189 179.5984 179.9654 0.2002 0.0443 -179.7209 -179.9294 -0.265 -0.0121 179.6522 -0.0199 -179.8773 179.7452 -0.1122 -0.0442 179.8185 -179.7133 0.1494 -0.0371 -179.8926 179.8199 -0.0355 0.0692 179.9249 -179.7934 0.0623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00163 0.00272 0.00296 0.00352 0.00741 0.01319 0.01414 0.01487 0.01518 0.01607 0.01670 0.01672 0.01769 0.01810 0.01986 0.02200 0.02209 0.02293 0.02305 0.02392 0.02448 0.02486 0.02488 0.02614 0.02617 0.02723 0.02726 0.02733 0.02780 0.02785 0.02802 0.02911 0.03475 0.04211 0.04426 0.04456 0.04719 0.04770 0.04874 0.04970 0.05309 0.07327 0.07953 0.11151 0.11252 0.11350 0.11488 0.11797 0.11945 0.11975 0.12265 0.12344 0.12358 0.12447 0.12665 0.12684 0.12912 0.13061 0.13346 0.13731 0.15852 0.16012 0.17000 0.18096 0.18226 0.18601 0.18820 0.18997 0.19256 0.19400 0.19500 0.19631 0.19879 0.19893 0.20190 0.22521 0.22967 0.23199 0.23394 0.24840 0.26237 0.27348 0.27602 0.29134 0.31150 0.32956 0.33200 0.33655 0.33726 0.33972 0.34337 0.34407 0.34472 0.34785 0.35029 0.35144 0.35344 0.35374 0.35420 0.35565 0.35587 0.35719 0.35733 0.35781 0.35788 0.35917 0.35928 0.35987 0.36348 0.36524 0.39551 0.39714 0.41278 0.41429 0.42307 0.42978 0.45368 0.45732 0.46218 0.48125 0.48469 0.49714 0.50433 0.50600 0.58293 Angle between quadratic step and forces= 76.87 degrees. 1 2 0.00044525 0.00000017 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.89582 2.90290 2.83180 1.93676 2.83430 2.06149 2.05972 2.70601 2.60755 2.70730 2.68775 2.68257 2.68134 2.81818 2.06402 2.06201 2.66682 2.05083 2.05506 2.05534 2.05926 2.60168 2.05180 2.59430 2.04913 2.04648 2.59634 2.04906 2.54121 2.04863 2.66781 2.04794 2.04689 2.76193 2.06037 2.65460 2.65807 2.62952 2.05068 2.62229 2.04789 2.63202 2.04734 2.64137 2.04766 2.04767 1.95185 1.95564 1.86311 1.96426 1.85382 1.86703 1.94386 1.84924 1.85462 1.96361 1.95600 1.88999 2.09424 2.09035 2.09808 2.06448 2.15770 2.06100 2.08417 2.08167 2.11731 1.96223 1.83981 1.84121 1.97272 1.94517 1.89479 2.11537 2.08945 2.07836 1.90084 1.89825 1.89128 1.92362 1.92567 1.92351 2.11420 2.10541 2.06235 2.11233 2.07165 2.09919 2.09119 2.08828 2.10368 2.11272 2.07082 2.09964 2.12585 2.04527 2.11180 2.10336 2.09240 2.08731 2.09306 2.10001 2.09000 2.23643 2.04999 1.99669 2.06683 2.14792 2.06844 2.11029 2.08607 2.08682 2.10386 2.10201 2.07730 2.09222 2.09312 2.09784 2.09898 2.09099 2.09320 2.09258 2.09650 2.09410 2.89520 0.75465 -1.25329 -1.16379 2.97884 0.97090 0.87466 -1.26589 3.00935 -2.98693 1.13977 -0.86348 1.07671 -1.07978 -3.08303 -0.96073 -3.11722 1.16271 3.02441 0.92756 -1.16355 -1.04124 -3.13809 1.05398 0.98832 -1.10854 3.08353 -1.20533 1.90225 0.86803 -2.30757 3.00277 -0.17283 3.07062 -0.07080 -0.03681 3.10495 -3.09668 0.04598 0.01083 -3.12969 0.03354 -3.11770 -3.10820 0.02374 3.11923 -0.07643 -0.02220 3.06532 -0.00434 3.13150 -3.13608 -0.00024 -0.00543 3.14141 3.12633 -0.01002 1.71739 -1.44864 -2.48537 0.63179 -0.34572 2.77144 0.01936 -3.13116 -3.12330 0.00937 0.00197 3.12711 -3.08684 0.03829 -0.02241 3.12819 3.12503 -0.00756 -0.01522 -3.14050 3.12104 -0.00425 3.14054 0.01294 0.02431 -3.10329 0.01716 -3.14065 -3.10802 0.01735 -3.13352 0.00663 -0.00557 3.13458 3.14099 0.00349 0.00077 -3.13672 -3.14036 -0.00462 -0.00021 3.13552 -0.00035 -3.13945 3.13715 -0.00196 -0.00077 3.13842 -3.13659 0.00261 -0.00065 -3.13972 3.13845 -0.00062 0.00121 3.14028 -3.13799 0.00109 -0.00001 0.00003 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.443745 2.939966 2.934674 2.391901 4.200029 2.352219 2.394357 2.939143 2.208545 5.818522 5.687446 5.779772 3.309886 4.111357 5.589388 3.125879 5.122408 4.959021 7.244726 7.116697 8.048382 0.000000 C21H22N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.441,-1.5107,.3252;-1.7475,-1.6472,1.1143;-2.8886,-.9845,.4014;-2.9289,.4423,.2864;-3.9877,1.0322,-.4774;.7836,-1.8665,1.1816;-3.8758,-1.7558,-.1768;-.4808,-2.2723,-.9648;-1.9751,1.3084,.889;-4.9784,.1967,-1.0569;-4.9342,-1.1665,-.9007;-4.0312,2.4422,-.6294;2.069,-1.5386,.5004;-2.0482,2.6731,.7233;-3.0795,3.247,-.0513;2.7439,-.4065,.7675;4.0056,.0501,.1881;4.5387,1.2736,.6268;4.7111,-.6789,-.7862;5.737,1.7572,.1107;5.9064,-.1962,-1.2999;6.4233,1.0235,-.854;-1.554,-1.2061,2.0932;-1.9133,-2.7162,1.2476;.6797,-2.9297,1.4091;.6666,-1.3003,2.107;-3.8434,-2.8358,-.0752;.4167,-2.0459,-1.5355;-1.3658,-1.9719,-1.5212;-.5244,-3.3364,-.734;-1.1974,.9114,1.5343;-5.7798,.6562,-1.6248;-5.701,-1.7952,-1.3359;-4.8369,2.8779,-1.2097;2.4538,-2.2642,-.2072;-1.3184,3.3151,1.2027;-3.1247,4.3222,-.1742;2.3224,.2655,1.5155;4.0103,1.8473,1.3813;4.3312,-1.6291,-1.1428;6.1347,2.7018,.4619;6.4415,-.7691,-2.048;7.3576,1.3956,-1.2574;-.3436,-.5193,.0844; 0.5294590 0.1183851 0.1041249 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= 616 RedAO= T EigKep= 1.14D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 9.17D-07 NBFU= 611 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= 628 627 627 628 628 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.271376086169 -868.271376086 1 8.642314661854e+02 -5.195449358740e+03 1.862093115734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414751202 LenY= 1414343520 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13673 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.45% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 3.94D+02 1.07D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 8.22D+01 1.41D+00. 132 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 7.18D-01 1.22D-01. 132 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 2.66D-03 3.91D-03. 132 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 4.94D-06 1.52D-04. 119 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 5.85D-09 4.73D-06. 29 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 6.75D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 9.01D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 811 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.957 39.718 278.209 7.697 9.831 177.485 451.246 80.245 488.082 24.696 23.755 303.017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74019.500S 2024-10-30T22:42:57.000 -14.57759 -10.37464 -10.37397 -10.36393 -10.31810 -10.31636 -10.31366 -10.30753 -10.30502 -10.30442 -10.30049 -10.29532 -10.29524 -10.29362 -10.29202 -10.29038 -10.28736 -10.28096 -10.28093 -10.27516 -10.27419 -10.27291 -1.15354 -1.00396 -0.97169 -0.95321 -0.93971 -0.91999 -0.88813 -0.87537 -0.86565 -0.85351 -0.85093 -0.82186 -0.81201 -0.74975 -0.74069 -0.73808 -0.72143 -0.70796 -0.68964 -0.68061 -0.66136 -0.64972 -0.63542 -0.63061 -0.61879 -0.61763 -0.58957 -0.58457 -0.57665 -0.56990 -0.55866 -0.55468 -0.55294 -0.55020 -0.54547 -0.53892 -0.53392 -0.52527 -0.52383 -0.51931 -0.51276 -0.49744 -0.49096 -0.48508 -0.46149 -0.45704 -0.45419 -0.45028 -0.44583 -0.42387 -0.41017 -0.36920 -0.35831 -0.34618 -0.34210 -0.17869 -0.16791 -0.14015 -0.12722 -0.11637 -0.11330 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2.19433 2.23102 2.23439 2.25758 2.26840 2.27132 2.28788 2.28872 2.29293 2.30254 2.30664 2.31422 2.31836 2.32103 2.34221 2.34727 2.35889 2.36201 2.37946 2.40759 2.41170 2.42643 2.45235 2.46936 2.48065 2.48399 2.49810 2.52964 2.53680 2.53906 2.54913 2.55833 2.56476 2.58423 2.58840 2.59064 2.59553 2.60036 2.60880 2.60977 2.61295 2.61772 2.62870 2.63673 2.63833 2.64514 2.65219 2.65758 2.66248 2.66601 2.67337 2.67514 2.67662 2.69376 2.69748 2.70173 2.70670 2.71025 2.72027 2.73086 2.73580 2.74492 2.75363 2.76295 2.78595 2.79134 2.79780 2.81254 2.82213 2.83119 2.83735 2.83864 2.85474 2.85922 2.87371 2.90520 2.91754 2.95034 2.96375 2.97727 2.98663 3.00125 3.01157 3.05772 3.09581 3.10090 3.11181 3.14898 3.15669 3.19866 3.23907 3.25031 3.27233 3.28094 3.28311 3.29140 3.33032 3.37438 3.38050 3.40163 3.41295 3.42997 3.43693 3.44329 3.47111 3.48777 3.51906 3.52380 3.56999 3.58341 3.64485 3.64921 3.68678 3.69524 3.72421 3.80802 3.90615 3.92687 3.93218 3.94492 3.94986 4.01054 4.05367 4.06964 4.10070 4.11643 4.19290 4.29742 4.42342 4.50580 4.53398 4.57896 4.71296 4.72526 4.74620 23.42986 23.49350 23.68664 23.69429 23.73781 23.74260 23.79028 23.80566 23.84869 23.85079 23.85399 23.86001 23.89218 23.96015 23.99136 24.00603 24.00829 24.07239 24.08192 24.09517 24.10183 35.31312 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.094855 -0.542726 0.491966 0.179920 0.133855 -0.605953 -0.061753 -0.393770 -0.419618 0.036573 -0.528991 0.171992 -0.242984 -0.249453 -0.352686 0.109985 1.066152 -0.135475 -0.451549 -0.268861 -0.461872 -0.152601 0.207435 0.203431 0.218730 0.190717 0.128187 0.202588 0.224329 0.201980 0.141938 0.147423 0.154125 0.144707 0.146411 0.145409 0.152531 0.125157 0.129147 0.121241 0.146740 0.145072 0.150648 0.344763 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C C C C C C C C C C C C C C C C C C C C C 0.249908 -0.131860 0.491966 0.179920 0.133855 -0.196506 0.066434 0.235127 -0.277680 0.183996 -0.374866 0.316699 -0.096573 -0.104044 -0.200155 0.235142 1.066152 -0.006329 -0.330308 -0.122121 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Gaussian 16 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H22N)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:1.5168,-.4203,-.4395;2.4405,.763,-.7474;2.5369,1.6995,.4202;1.4034,2.4869,.8017;1.5073,3.3026,1.9749;1.1319,-1.1907,-1.7116;3.7072,1.7687,1.1481;2.0811,-1.3127,.6239;.1779,2.5046,.0802;2.7311,3.3379,2.6934;3.8134,2.5991,2.2842;.3869,4.0688,2.3885;.0723,-2.2097,-1.4609;-.8893,3.2618,.5082;-.7893,4.0443,1.679;-1.2227,-1.9662,-1.7293;-2.3664,-2.8565,-1.541;-3.6419,-2.392,-1.9026;-2.249,-4.1563,-1.0164;-4.7665,-3.1964,-1.746;-3.3708,-4.9581,-.8612;-4.6334,-4.4811,-1.2246;2.0266,1.2435,-1.635;3.4079,.3348,-1.0099;2.0635,-1.625,-2.081;.7966,-.4326,-2.4212;4.5649,1.1768,.8453;1.3379,-2.062,.8862;2.328,-.7078,1.4935;2.9782,-1.7904,.2308;.0771,1.9581,-.8526;2.7998,3.9665,3.5742;4.747,2.6416,2.8313;.4766,4.6825,3.278;.3909,-3.1704,-1.0726;-1.8093,3.2709,-.0646;-1.6369,4.6347,2.0049;-1.4742,-.9932,-2.1523;-3.7508,-1.3934,-2.3132;-1.2793,-4.5482,-.7325;-5.7424,-2.8228,-2.032;-3.2662,-5.9587,-.4587;-5.5062,-5.1116,-1.1026;.6462,-.0267,-.0688; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction naftifine CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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2.151462 2.154456 1.083582 9.869796 10.446645 8.391287 7.959703 12.031832 7.752226 9.354538 9.208278 9.011986 13.163347 13.443048 12.284420 6.208466 9.220088 10.936970 5.858313 4.286142 4.280300 2.481507 2.479941 0.000000 1.024887 2.074565 2.606469 2.765747 4.000284 2.071106 3.751528 2.047594 2.578590 4.826647 4.739472 4.783163 2.651934 3.674935 4.657075 3.164158 4.387586 5.229283 5.131632 6.492860 6.409639 7.003688 2.443745 2.939966 2.934674 2.391901 4.200029 2.352219 2.394357 2.939143 2.208545 5.818522 5.687446 5.779772 3.309886 4.111357 5.589388 3.125879 5.122408 4.959021 7.244726 7.116697 8.048382 0.000000 C21H22N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.441,-1.5107,.3252;-1.7475,-1.6472,1.1143;-2.8886,-.9845,.4014;-2.9289,.4423,.2864;-3.9877,1.0322,-.4774;.7836,-1.8665,1.1816;-3.8758,-1.7558,-.1768;-.4808,-2.2723,-.9648;-1.9751,1.3084,.889;-4.9784,.1967,-1.0569;-4.9342,-1.1665,-.9007;-4.0312,2.4422,-.6294;2.069,-1.5386,.5004;-2.0482,2.6731,.7233;-3.0795,3.247,-.0513;2.7439,-.4065,.7675;4.0056,.0501,.1881;4.5387,1.2736,.6268;4.7111,-.6789,-.7862;5.737,1.7572,.1107;5.9064,-.1962,-1.2999;6.4233,1.0235,-.854;-1.554,-1.2061,2.0932;-1.9133,-2.7162,1.2476;.6797,-2.9297,1.4091;.6666,-1.3003,2.107;-3.8434,-2.8358,-.0752;.4167,-2.0459,-1.5355;-1.3658,-1.9719,-1.5212;-.5244,-3.3364,-.734;-1.1974,.9114,1.5343;-5.7798,.6562,-1.6248;-5.701,-1.7952,-1.3359;-4.8369,2.8779,-1.2097;2.4538,-2.2642,-.2072;-1.3184,3.3151,1.2027;-3.1247,4.3222,-.1742;2.3224,.2655,1.5155;4.0103,1.8473,1.3813;4.3312,-1.6291,-1.1428;6.1347,2.7018,.4619;6.4415,-.7691,-2.048;7.3576,1.3956,-1.2574;-.3436,-.5193,.0844; 0.5294590 0.1183851 0.1041249 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= 616 RedAO= T EigKep= 1.14D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 9.17D-07 NBFU= 611 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= 628 627 627 628 628 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.271376086128 -868.271376086157 -0.000000000029 -868.271376086 2 8.642314642902e+02 -5.195449362150e+03 1.862093121039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414751202 LenY= 1414343520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.48065 2.48399 2.49810 2.52964 2.53680 2.53906 2.54913 2.55833 2.56476 2.58423 2.58840 2.59064 2.59553 2.60036 2.60880 2.60977 2.61295 2.61772 2.62870 2.63673 2.63833 2.64514 2.65219 2.65758 2.66248 2.66601 2.67337 2.67514 2.67662 2.69376 2.69748 2.70173 2.70670 2.71025 2.72027 2.73086 2.73580 2.74492 2.75363 2.76295 2.78595 2.79134 2.79780 2.81254 2.82213 2.83119 2.83735 2.83864 2.85474 2.85922 2.87371 2.90520 2.91754 2.95034 2.96375 2.97727 2.98663 3.00125 3.01157 3.05772 3.09581 3.10090 3.11181 3.14898 3.15669 3.19866 3.23907 3.25031 3.27233 3.28094 3.28311 3.29140 3.33032 3.37438 3.38050 3.40163 3.41295 3.42997 3.43693 3.44329 3.47111 3.48777 3.51906 3.52380 3.56999 3.58341 3.64485 3.64921 3.68678 3.69524 3.72421 3.80802 3.90615 3.92687 3.93218 3.94492 3.94986 4.01054 4.05367 4.06964 4.10070 4.11643 4.19290 4.29742 4.42342 4.50580 4.53398 4.57896 4.71296 4.72526 4.74620 23.42986 23.49350 23.68664 23.69429 23.73781 23.74260 23.79028 23.80566 23.84869 23.85079 23.85399 23.86001 23.89218 23.96015 23.99136 24.00603 24.00829 24.07239 24.08192 24.09517 24.10183 35.31312 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.094854 -0.542726 0.491966 0.179919 0.133855 -0.605954 -0.061753 -0.393770 -0.419619 0.036573 -0.528991 0.171992 -0.242984 -0.249453 -0.352686 0.109984 1.066151 -0.135476 -0.451549 -0.268861 -0.461872 -0.152601 0.207435 0.203431 0.218730 0.190717 0.128187 0.202588 0.224329 0.201980 0.141938 0.147423 0.154125 0.144707 0.146411 0.145409 0.152531 0.125157 0.129147 0.121241 0.146740 0.145072 0.150647 0.344763 1.00000 -1.2094 -3.6265 0.1419 3.8255 -73.7365 -97.3294 -122.9583 4.9043 2.4166 2.3355 24.2715 0.6787 -24.9502 4.9043 2.4166 2.3355 61.7837 -9.6049 6.0585 -29.7680 46.7276 -104.3058 3.5312 -13.8612 1.6454 23.4937 -9039.6076 -1921.6037 -673.0477 317.0820 -59.5906 -20.7279 9.1254 -7.8165 1.6255 -1903.0012 -1889.4509 -471.8137 20.9378 42.1772 -1.5659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-30T00:00:00.000 0 Wavefunction naftifine CONF7 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.2713761 RMSD=8.539e-09 Dipole=1.4339139,-0.4315583,-0.1512144 Quadrupole=9.6981613,3.8815862,-13.5797475,7.1459034,7.3712,10.117623 PG=C01 [X(C21H22N1)] 0 1.5168237564 -0.4203268097 -0.4394847385 0 2.4405363024 0.7629835962 -0.7473725308 0 2.5369368517 1.6994526858 0.4202183996 0 1.4034088281 2.4869082681 0.8017071122 0 1.5072764492 3.3026135695 1.9748653235 0 1.1318953891 -1.1906670705 -1.7115553427 0 3.7071637234 1.7687440747 1.1480722293 0 2.0811249554 -1.312673278 0.6239352984 0 0.1778575977 2.5046285129 0.0801507849 0 2.7310632895 3.3378825706 2.6933588294 0 3.8134108146 2.5990917753 2.2841945 0 0.3869478088 4.0687976263 2.388533495 0 0.07225543 -2.2096666493 -1.4608993264 0 -0.889322887 3.2618451371 0.5081607727 0 -0.7892982122 4.0443223073 1.6789518644 0 -1.2227452011 -1.9661874712 -1.7293160655 0 -2.3664404389 -2.8564797001 -1.5409753109 0 -3.6419242471 -2.3920256869 -1.9025691726 0 -2.2489736015 -4.1563085693 -1.0164396542 0 -4.7664786591 -3.1964434147 -1.7460005097 0 -3.3708232698 -4.9581493444 -0.8612213484 0 -4.633395776 -4.4811080659 -1.2246213756 0 2.0266022838 1.2434618459 -1.6349780654 0 3.4078753756 0.3348101282 -1.0099066825 0 2.0634831339 -1.6249767853 -2.0810011735 0 0.7966164687 -0.4325934483 -2.4211753046 0 4.5648943139 1.1768190761 0.8452589585 0 1.3379210825 -2.0620218411 0.8861597088 0 2.3279701858 -0.7077767287 1.4934888443 0 2.9781577338 -1.7904177827 0.2307825278 0 0.0771072889 1.9580971027 -0.8526116425 0 2.7997633958 3.9665461142 3.5742023396 0 4.7470384976 2.6415626113 2.8312921506 0 0.4766324185 4.6824786535 3.2779668651 0 0.3908985684 -3.1703536979 -1.0725726171 0 -1.8092641172 3.2708811164 -0.06462825 0 -1.6369324553 4.6347073994 2.0048593817 0 -1.4741533508 -0.993238875 -2.1523046893 0 -3.750843045 -1.3934494734 -2.3131547602 0 -1.2793182935 -4.5481795813 -0.7325328163 0 -5.742372904 -2.8228075547 -2.0319962957 0 -3.2661760653 -5.9587182682 -0.458669948 0 -5.5062098302 -5.1115530607 -1.1026167857 0 0.6461782878 -0.0267002673 -0.0687707681 Gaussian 16 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H22N)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:1.5168,-.4203,-.4395;2.4405,.763,-.7474;2.5369,1.6995,.4202;1.4034,2.4869,.8017;1.5073,3.3026,1.9749;1.1319,-1.1907,-1.7116;3.7072,1.7687,1.1481;2.0811,-1.3127,.6239;.1779,2.5046,.0802;2.7311,3.3379,2.6934;3.8134,2.5991,2.2842;.3869,4.0688,2.3885;.0723,-2.2097,-1.4609;-.8893,3.2618,.5082;-.7893,4.0443,1.679;-1.2227,-1.9662,-1.7293;-2.3664,-2.8565,-1.541;-3.6419,-2.392,-1.9026;-2.249,-4.1563,-1.0164;-4.7665,-3.1964,-1.746;-3.3708,-4.9581,-.8612;-4.6334,-4.4811,-1.2246;2.0266,1.2435,-1.635;3.4079,.3348,-1.0099;2.0635,-1.625,-2.081;.7966,-.4326,-2.4212;4.5649,1.1768,.8453;1.3379,-2.062,.8862;2.328,-.7078,1.4935;2.9782,-1.7904,.2308;.0771,1.9581,-.8526;2.7998,3.9665,3.5742;4.747,2.6416,2.8313;.4766,4.6825,3.278;.3909,-3.1704,-1.0726;-1.8093,3.2709,-.0646;-1.6369,4.6347,2.0049;-1.4742,-.9932,-2.1523;-3.7508,-1.3934,-2.3132;-1.2793,-4.5482,-.7325;-5.7424,-2.8228,-2.032;-3.2662,-5.9587,-.4587;-5.5062,-5.1116,-1.1026;.6462,-.0267,-.0688; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum naftifine CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 638 A 616 A 616 968 638 77 77 1600.8950852259 44 44 44 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 -0.0416844911 0.000000 1.532404 0.000000 2.504633 1.499845 0.000000 3.163137 2.539133 1.431959 0.000000 4.437281 3.838134 2.459116 1.432642 0.000000 1.536150 2.541445 3.856345 4.462597 5.824103 0.000000 3.479936 2.491708 1.379856 2.437830 2.806394 4.854646 0.000000 1.498526 2.513566 3.053223 3.863641 4.843056 2.523973 3.523330 0.000000 3.258560 2.972850 2.515792 1.422299 2.448281 4.216113 3.760051 4.299991 0.000000 5.041153 4.307336 2.808791 2.462757 1.419553 6.516776 2.408916 5.131530 3.747269 0.000000 4.670078 3.800852 2.431696 2.831689 2.430819 6.125260 1.411219 4.589028 4.252526 1.372845 0.000000 5.424624 4.997953 3.756396 2.460403 1.418906 6.710264 4.225260 5.911368 2.796243 2.474274 3.729822 0.000000 2.516307 3.867108 4.989436 5.380444 6.651992 1.491317 5.987240 3.030955 4.960904 7.423101 7.151652 7.371315 0.000000 4.499552 4.348406 3.766704 2.437892 2.810084 5.370040 4.875092 5.455564 1.376751 4.229429 5.070428 2.411605 5.894003 0.000000 5.453353 5.204427 4.259890 2.828968 2.431451 6.526227 5.067372 6.168451 2.421201 3.731089 4.862092 1.373921 7.050767 1.411746 0.000000 3.399792 4.672496 5.673855 5.756112 6.995301 2.479129 6.821516 4.108580 5.022355 7.957752 7.893853 7.481233 1.344751 5.696472 6.923178 0.000000 4.714643 6.069378 6.974662 6.946346 8.080919 3.878451 8.093969 5.181796 6.151665 9.071067 9.087670 8.425061 2.524285 6.619270 7.776656 1.461551 0.000000 5.713221 6.948733 7.766200 7.521469 8.601028 4.926368 8.979282 6.348348 6.519136 9.724679 9.900619 8.740001 3.744791 6.734589 7.898819 2.462475 1.404751 0.000000 5.335885 6.801716 7.697978 7.796017 8.870898 4.550658 8.675652 5.433861 7.173570 9.732742 9.658267 9.284088 3.061873 7.694288 8.754778 2.521501 1.406588 2.416243 0.000000 6.992403 8.283440 9.055506 8.766916 9.769472 6.230180 10.238719 7.486979 7.764246 10.891210 11.110590 9.820178 4.946550 7.862765 8.942983 3.751247 2.432652 1.391483 2.791314 0.000000 6.682723 8.155748 8.992629 8.999306 10.003972 5.932240 9.969266 6.724502 8.316993 10.894595 10.891224 10.303762 4.446185 8.694904 9.703672 3.784133 2.426492 2.782605 1.387656 2.415429 0.000000 7.411584 8.818661 9.608252 9.439400 10.417816 6.656027 10.689025 7.651204 8.582022 11.433391 11.566744 10.552707 5.230528 8.773479 9.792384 4.267561 2.806881 2.409750 2.415430 1.392807 1.397754 0.000000 2.111225 1.090892 2.166149 2.805702 4.188171 2.594484 3.293262 3.411670 2.819586 4.859770 4.515565 5.182628 3.971633 4.143614 5.172644 4.568261 6.009757 6.739478 6.915248 8.116097 8.257777 8.791739 0.000000 2.114637 1.089955 2.160102 3.454180 4.618333 2.828335 2.608182 2.672809 4.040959 4.815672 4.017777 5.883712 4.219492 5.416454 6.213430 5.220612 6.618843 7.611318 7.222889 8.934856 8.601644 9.375565 1.767563 0.000000 2.108221 2.760994 4.187134 5.064909 6.406291 1.092232 4.964468 2.722963 5.027902 6.918826 6.321387 7.430113 2.165959 6.269278 7.376758 3.322560 4.629519 5.759503 5.112555 7.016417 6.490731 7.330693 2.903143 2.606799 0.000000 2.108541 2.633153 3.955737 4.390747 5.812227 1.091168 5.104576 3.420117 3.907271 6.642065 6.358669 6.600276 2.145884 5.007223 6.274468 2.628384 4.081042 4.879444 5.011482 6.248420 6.346784 6.878026 2.222641 3.065821 1.772695 0.000000 3.673170 2.687123 2.136918 3.422458 3.891534 4.891602 1.085252 3.523587 4.646995 3.383579 2.158268 5.310412 6.080334 5.848885 6.130660 7.071329 8.366900 9.361575 8.850817 10.626127 10.174749 10.995685 3.549499 2.342928 4.761315 5.240202 0.000000 2.117664 3.444538 3.975353 4.550185 5.476612 2.747695 4.511837 1.087491 4.780135 5.862233 5.459719 6.383449 2.670654 5.783343 6.514677 3.661545 4.499382 5.717060 4.568559 6.743803 5.797686 6.779676 4.213863 3.691149 3.085692 3.726461 4.572212 0.000000 2.115886 2.682772 2.643923 3.396967 4.121710 3.454864 2.855634 1.087638 4.115830 4.239048 3.710408 5.233004 4.009031 5.203820 5.686317 4.957585 5.988521 7.071743 6.256239 8.186511 7.489097 8.371784 3.699386 2.918933 3.699755 4.212525 2.995953 1.784104 0.000000 2.112322 2.786697 3.522749 4.593616 5.580706 2.746099 3.747066 1.089714 5.129502 5.694278 4.917514 6.760227 3.388484 6.368650 7.094724 4.639016 5.730649 6.981304 5.871619 8.115662 7.178897 8.203277 3.686590 2.498111 2.491655 3.692653 3.420498 1.787083 1.785856 0.000000 2.810757 2.650503 2.781682 2.185289 3.442054 3.430026 4.149205 4.110257 1.085768 4.639094 4.920406 3.880216 4.211923 2.117888 3.392906 4.225901 5.442878 5.818692 6.543963 7.129359 7.728050 7.986901 2.218858 3.708614 4.277037 2.948472 4.861419 4.557887 4.204457 4.862222 0.000000 6.082785 5.391462 3.893123 3.438875 2.160835 7.570856 3.397031 6.090211 4.606516 1.084354 2.135774 2.690343 8.422420 4.848358 4.059481 8.916569 9.970375 10.579310 10.608700 11.698760 11.721745 12.232883 5.928619 5.879912 7.986774 7.701271 4.283153 6.760635 5.138215 6.659798 5.571661 0.000000 5.523354 4.653585 3.403733 3.914459 3.415628 6.956487 2.162494 5.255045 5.335255 2.137298 1.082950 4.609059 7.988174 6.127827 5.826375 8.812992 9.997338 10.868355 10.486195 12.064035 11.717080 12.456943 5.413227 4.676459 7.038143 7.255666 2.474465 6.126119 4.342774 5.434523 5.987197 2.469692 0.000000 6.398443 5.951699 4.616278 3.436758 2.159706 7.734245 4.843824 6.749824 3.880506 2.689268 4.057361 1.084315 8.373890 3.399391 2.136978 8.495030 9.388352 9.687573 10.197795 10.714844 11.174860 11.417399 6.194051 6.773497 8.427374 7.664631 5.909450 7.207694 5.972158 7.579007 4.964227 2.448929 4.754075 0.000000 3.038282 4.447236 5.527108 6.045057 7.241028 2.208288 6.350084 3.030838 5.794789 7.875008 7.501198 8.024000 1.084090 6.746174 7.811229 2.117823 2.814398 4.190268 2.818543 5.201223 4.170304 5.194683 4.740632 4.625176 2.490513 3.078744 6.324415 2.441697 4.049840 3.208873 5.142748 8.850451 8.245877 8.977835 0.000000 4.982810 4.981616 4.646927 3.418540 3.893582 5.591798 5.844488 6.051299 2.134656 5.312773 6.130477 3.387923 5.960377 1.083725 2.163010 5.526489 6.327290 6.229381 7.500829 7.307422 8.413678 8.331545 4.614141 6.060743 6.559981 5.104865 6.770737 6.264872 5.947618 6.973050 2.429551 5.913389 7.194964 4.288458 6.880856 0.000000 6.440060 6.260254 5.343032 3.912070 3.414883 7.444000 6.124312 7.148583 3.396351 4.608164 5.824775 2.136247 7.859915 2.164204 1.083169 7.595224 8.320037 8.286312 9.315836 9.229839 10.160891 10.124546 6.178224 7.282034 8.340922 7.154682 7.194743 7.412653 6.672637 8.107320 4.274028 4.753267 6.738746 2.467841 8.631435 2.484452 0.000000 3.493984 4.514748 5.473327 5.396107 6.661592 2.650420 6.735509 4.522118 4.466327 7.740989 7.781112 7.050328 2.085454 5.052311 6.365892 1.090300 2.154429 2.591950 3.448992 3.982286 4.580913 4.796524 4.186376 5.186809 3.594308 2.354360 7.082700 4.275784 5.275362 5.112502 3.578547 8.698202 8.760779 8.093651 3.063343 4.759560 6.998735 0.000000 5.675026 6.740553 7.521539 7.164206 8.251542 4.923838 8.809167 6.530304 6.029727 9.458636 9.710507 8.310435 4.001079 6.149788 7.367294 2.657099 2.157148 1.085172 3.401540 2.145686 3.867766 3.390787 6.386869 7.478809 5.823563 4.649118 9.259230 6.047985 7.205044 7.204766 5.293322 10.310236 10.721970 9.276265 4.674447 5.530061 7.710547 2.317187 0.000000 4.994342 6.484288 7.411177 7.683969 8.759570 4.247979 8.264696 4.858095 7.247477 9.487353 9.280087 9.315031 2.797483 7.917569 8.937923 2.768296 2.167317 3.405861 1.083696 3.874867 2.135188 3.390647 6.729534 6.774239 4.640884 4.909080 8.331858 3.956146 5.719825 5.163267 6.647251 10.377255 10.035448 10.216287 2.191724 7.865408 9.588880 3.832925 4.308030 0.000000 7.810502 9.025971 9.747367 9.342652 10.302094 7.072632 10.976745 8.398905 8.239652 11.492702 11.804215 10.227604 5.874691 8.187032 9.244542 4.610038 3.411621 2.148071 3.874715 1.083405 3.399213 2.152126 8.777764 9.733564 7.897379 6.973017 11.424332 7.695778 9.057198 9.068277 7.623277 12.267554 12.788224 11.099597 6.217580 7.514847 9.421538 4.645373 2.467449 4.958263 0.000000 7.317871 8.822199 9.648634 9.732532 10.699543 6.606593 10.531988 7.165989 9.153138 11.503432 11.440278 11.045495 5.119080 9.570945 10.524503 4.661593 3.406581 3.866177 2.143476 3.396806 1.083576 2.153904 9.014910 9.189958 7.058225 7.134127 10.674352 6.179848 7.916930 7.539349 8.602831 12.311399 12.206567 11.883019 4.639617 9.352185 10.997458 5.543981 4.951333 2.451984 4.294280 0.000000 8.471738 9.888739 10.648992 10.445377 11.377965 7.733602 11.717096 8.659106 9.576731 12.395768 12.561045 11.454094 6.298300 9.696600 10.668478 5.351088 3.890458 3.392833 3.395513 2.151462 2.154456 1.083582 9.869796 10.446645 8.391287 7.959703 12.031832 7.752226 9.354538 9.208278 9.011986 13.163347 13.443048 12.284420 6.208466 9.220088 10.936970 5.858313 4.286142 4.280300 2.481507 2.479941 0.000000 1.024887 2.074565 2.606469 2.765747 4.000284 2.071106 3.751528 2.047594 2.578590 4.826647 4.739472 4.783163 2.651934 3.674935 4.657075 3.164158 4.387586 5.229283 5.131632 6.492860 6.409639 7.003688 2.443745 2.939966 2.934674 2.391901 4.200029 2.352219 2.394357 2.939143 2.208545 5.818522 5.687446 5.779772 3.309886 4.111357 5.589388 3.125879 5.122408 4.959021 7.244726 7.116697 8.048382 0.000000 C21H22N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.441,-1.5107,.3252;-1.7475,-1.6472,1.1143;-2.8886,-.9845,.4014;-2.9289,.4423,.2864;-3.9877,1.0322,-.4774;.7836,-1.8665,1.1816;-3.8758,-1.7558,-.1768;-.4808,-2.2723,-.9648;-1.9751,1.3084,.889;-4.9784,.1967,-1.0569;-4.9342,-1.1665,-.9007;-4.0312,2.4422,-.6294;2.069,-1.5386,.5004;-2.0482,2.6731,.7233;-3.0795,3.247,-.0513;2.7439,-.4065,.7675;4.0056,.0501,.1881;4.5387,1.2736,.6268;4.7111,-.6789,-.7862;5.737,1.7572,.1107;5.9064,-.1962,-1.2999;6.4233,1.0235,-.854;-1.554,-1.2061,2.0932;-1.9133,-2.7162,1.2476;.6797,-2.9297,1.4091;.6666,-1.3003,2.107;-3.8434,-2.8358,-.0752;.4167,-2.0459,-1.5355;-1.3658,-1.9719,-1.5212;-.5244,-3.3364,-.734;-1.1974,.9114,1.5343;-5.7798,.6562,-1.6248;-5.701,-1.7952,-1.3359;-4.8369,2.8779,-1.2097;2.4538,-2.2642,-.2072;-1.3184,3.3151,1.2027;-3.1247,4.3222,-.1742;2.3224,.2655,1.5155;4.0103,1.8473,1.3813;4.3312,-1.6291,-1.1428;6.1347,2.7018,.4619;6.4415,-.7691,-2.048;7.3576,1.3956,-1.2574;-.3436,-.5193,.0844; 0.5294590 0.1183851 0.1041249 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= 616 RedAO= T EigKep= 1.14D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 9.17D-07 NBFU= 611 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= 628 627 627 628 628 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.271376086130 -868.271376086163 -0.000000000033 -868.271376086 2 8.642314642901e+02 -5.195449362150e+03 1.862093121039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414751202 LenY= 1414343520 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 4.0289 307.74 0.2362 0.000 76 78 -0.16158 77 78 0.67952 -868.123316749 2 Singlet-A 4.1860 296.19 0.0640 0.000 76 78 0.65086 77 78 0.16391 77 79 -0.19591 3 Singlet-A 4.3313 286.25 0.0095 0.000 75 78 0.57167 75 79 0.31742 76 83 0.12208 77 79 -0.18475 77 83 0.11804 4 Singlet-A 4.3608 284.32 0.0411 0.000 74 78 0.26021 74 79 -0.11662 75 78 0.12620 76 78 0.11389 76 79 -0.30648 76 80 0.16140 77 79 0.45432 77 80 -0.20705 5 Singlet-A 4.3727 283.54 0.0058 0.000 74 78 0.41125 74 79 -0.20148 76 79 0.20480 76 80 0.22485 77 79 -0.31249 77 80 -0.29088 6 Singlet-A 4.5125 274.76 0.3798 0.000 76 78 0.13575 76 79 0.59151 77 79 0.32783 7 Singlet-A 4.7158 262.91 0.0034 0.000 75 78 -0.36686 75 79 0.59111 8 Singlet-A 4.9393 251.01 0.0087 0.000 74 78 0.40526 74 79 0.55658 77 80 0.12397 9 Singlet-A 5.1583 240.36 0.0127 0.000 76 80 0.22678 76 81 -0.22123 77 80 0.30148 77 81 0.52967 10 Singlet-A 5.1824 239.24 0.0008 0.000 76 80 0.46984 76 81 0.21381 77 80 0.36525 77 81 -0.29486 PT27773.500S 2024-10-31T00:40:06.000 -14.57759 -10.37464 -10.37397 -10.36393 -10.31810 -10.31636 -10.31366 -10.30753 -10.30502 -10.30442 -10.30049 -10.29532 -10.29524 -10.29362 -10.29202 -10.29038 -10.28736 -10.28096 -10.28093 -10.27516 -10.27419 -10.27291 -1.15354 -1.00396 -0.97169 -0.95321 -0.93971 -0.91999 -0.88813 -0.87537 -0.86565 -0.85351 -0.85093 -0.82186 -0.81201 -0.74975 -0.74069 -0.73808 -0.72143 -0.70796 -0.68964 -0.68061 -0.66136 -0.64972 -0.63542 -0.63061 -0.61879 -0.61763 -0.58957 -0.58457 -0.57665 -0.56990 -0.55866 -0.55468 -0.55294 -0.55020 -0.54547 -0.53892 -0.53392 -0.52527 -0.52383 -0.51931 -0.51276 -0.49744 -0.49096 -0.48508 -0.46149 -0.45704 -0.45419 -0.45028 -0.44583 -0.42387 -0.41017 -0.36920 -0.35831 -0.34618 -0.34210 -0.17869 -0.16791 -0.14015 -0.12722 -0.11637 -0.11330 -0.10765 -0.10305 -0.08931 -0.08455 -0.08063 -0.07696 -0.07307 -0.07044 -0.06950 -0.06305 -0.05718 -0.05243 -0.04868 -0.04314 -0.03990 -0.03861 -0.03457 -0.03133 -0.02922 -0.02656 -0.02155 -0.01996 -0.01973 -0.01646 -0.01124 -0.00755 -0.00596 -0.00203 -0.00023 0.00484 0.00931 0.01275 0.01677 0.01999 0.02386 0.02721 0.02948 0.03196 0.03736 0.04013 0.04178 0.04246 0.04648 0.04772 0.05089 0.05236 0.05604 0.05792 0.06029 0.06250 0.06714 0.06831 0.07244 0.07366 0.07530 0.07714 0.08003 0.08193 0.08771 0.08905 0.08987 0.09294 0.09563 0.09784 0.10286 0.10371 0.10492 0.11058 0.11459 0.11621 0.11777 0.11849 0.12283 0.12416 0.12609 0.12861 0.12925 0.13337 0.13479 0.13757 0.13967 0.14524 0.14749 0.14956 0.15142 0.15495 0.15689 0.15744 0.15873 0.15994 0.16306 0.16749 0.16987 0.17104 0.17574 0.17730 0.18032 0.18701 0.18801 0.19026 0.19527 0.19814 0.20314 0.20343 0.20744 0.21446 0.21497 0.21869 0.21983 0.22136 0.22535 0.23188 0.23557 0.23667 0.23784 0.24359 0.24671 0.25589 0.26337 0.26768 0.27581 0.28448 0.28618 0.30065 0.31040 0.33783 0.34419 0.34963 0.35695 0.36436 0.36750 0.37058 0.38444 0.39276 0.39419 0.40367 0.41613 0.42003 0.43115 0.43610 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1.32390 1.34162 1.35597 1.36563 1.36728 1.37781 1.38031 1.38982 1.39222 1.39877 1.40290 1.40773 1.41339 1.41633 1.42074 1.42847 1.43347 1.44089 1.44985 1.45887 1.46178 1.46563 1.46827 1.47040 1.47806 1.47867 1.49246 1.50297 1.51031 1.51632 1.51997 1.53571 1.53764 1.54985 1.55672 1.56004 1.56491 1.58020 1.58613 1.59900 1.61226 1.62210 1.63498 1.63857 1.64231 1.64589 1.65110 1.65376 1.66302 1.66909 1.67436 1.67726 1.68040 1.68824 1.70424 1.71257 1.72212 1.73006 1.74288 1.75535 1.76743 1.77635 1.77697 1.78699 1.79450 1.80247 1.80767 1.81502 1.82167 1.82744 1.83092 1.83663 1.83995 1.84666 1.85527 1.86057 1.86502 1.86926 1.88216 1.88626 1.89180 1.89249 1.91086 1.91640 1.93009 1.93919 1.95196 1.97393 1.97648 1.99001 1.99892 2.01333 2.02474 2.03345 2.04878 2.05101 2.07464 2.07739 2.08809 2.09097 2.10123 2.11086 2.13440 2.14594 2.17445 2.18639 2.19433 2.23102 2.23439 2.25758 2.26840 2.27132 2.28788 2.28872 2.29293 2.30254 2.30664 2.31422 2.31836 2.32103 2.34221 2.34727 2.35889 2.36201 2.37946 2.40759 2.41170 2.42643 2.45235 2.46936 2.48065 2.48399 2.49810 2.52964 2.53680 2.53906 2.54913 2.55833 2.56476 2.58423 2.58840 2.59064 2.59553 2.60036 2.60880 2.60977 2.61295 2.61772 2.62870 2.63673 2.63833 2.64514 2.65219 2.65758 2.66248 2.66601 2.67337 2.67514 2.67662 2.69376 2.69748 2.70173 2.70670 2.71025 2.72027 2.73086 2.73580 2.74492 2.75363 2.76295 2.78595 2.79134 2.79780 2.81254 2.82213 2.83119 2.83735 2.83864 2.85474 2.85922 2.87371 2.90520 2.91754 2.95034 2.96375 2.97727 2.98663 3.00125 3.01157 3.05772 3.09581 3.10090 3.11181 3.14898 3.15669 3.19866 3.23907 3.25031 3.27233 3.28094 3.28311 3.29140 3.33032 3.37438 3.38050 3.40163 3.41295 3.42997 3.43693 3.44329 3.47111 3.48777 3.51906 3.52380 3.56999 3.58341 3.64485 3.64921 3.68678 3.69524 3.72421 3.80802 3.90615 3.92687 3.93218 3.94492 3.94986 4.01054 4.05367 4.06964 4.10070 4.11643 4.19290 4.29742 4.42342 4.50580 4.53398 4.57896 4.71296 4.72526 4.74620 23.42986 23.49350 23.68664 23.69429 23.73781 23.74260 23.79028 23.80566 23.84869 23.85079 23.85399 23.86001 23.89218 23.96015 23.99136 24.00603 24.00829 24.07239 24.08192 24.09517 24.10183 35.31312 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.094854 -0.542726 0.491966 0.179919 0.133855 -0.605954 -0.061753 -0.393770 -0.419619 0.036573 -0.528991 0.171992 -0.242984 -0.249453 -0.352686 0.109984 1.066151 -0.135476 -0.451549 -0.268861 -0.461872 -0.152601 0.207435 0.203431 0.218730 0.190717 0.128187 0.202588 0.224329 0.201980 0.141938 0.147423 0.154125 0.144707 0.146411 0.145409 0.152531 0.125157 0.129147 0.121241 0.146740 0.145072 0.150647 0.344763 1.00000 -1.2094 -3.6265 0.1419 3.8255 -73.7365 -97.3294 -122.9583 4.9043 2.4166 2.3355 24.2715 0.6787 -24.9502 4.9043 2.4166 2.3355 61.7837 -9.6049 6.0585 -29.7680 46.7276 -104.3058 3.5312 -13.8612 1.6454 23.4937 -9039.6076 -1921.6037 -673.0477 317.0820 -59.5906 -20.7279 9.1254 -7.8165 1.6255 -1903.0012 -1889.4509 -471.8137 20.9378 42.1772 -1.5659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-31T00:00:00.000 0 Electronic spectrum naftifine CONF7 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.2713761 RMSD=8.529e-09 PG=C01[X(C21H22N1)] 0 1.5168237564 -0.4203268097 -0.4394847385 0 2.4405363024 0.7629835962 -0.7473725308 0 2.5369368517 1.6994526858 0.4202183996 0 1.4034088281 2.4869082681 0.8017071122 0 1.5072764492 3.3026135695 1.9748653235 0 1.1318953891 -1.1906670705 -1.7115553427 0 3.7071637234 1.7687440747 1.1480722293 0 2.0811249554 -1.312673278 0.6239352984 0 0.1778575977 2.5046285129 0.0801507849 0 2.7310632895 3.3378825706 2.6933588294 0 3.8134108146 2.5990917753 2.2841945 0 0.3869478088 4.0687976263 2.388533495 0 0.07225543 -2.2096666493 -1.4608993264 0 -0.889322887 3.2618451371 0.5081607727 0 -0.7892982122 4.0443223073 1.6789518644 0 -1.2227452011 -1.9661874712 -1.7293160655 0 -2.3664404389 -2.8564797001 -1.5409753109 0 -3.6419242471 -2.3920256869 -1.9025691726 0 -2.2489736015 -4.1563085693 -1.0164396542 0 -4.7664786591 -3.1964434147 -1.7460005097 0 -3.3708232698 -4.9581493444 -0.8612213484 0 -4.633395776 -4.4811080659 -1.2246213756 0 2.0266022838 1.2434618459 -1.6349780654 0 3.4078753756 0.3348101282 -1.0099066825 0 2.0634831339 -1.6249767853 -2.0810011735 0 0.7966164687 -0.4325934483 -2.4211753046 0 4.5648943139 1.1768190761 0.8452589585 0 1.3379210825 -2.0620218411 0.8861597088 0 2.3279701858 -0.7077767287 1.4934888443 0 2.9781577338 -1.7904177827 0.2307825278 0 0.0771072889 1.9580971027 -0.8526116425 0 2.7997633958 3.9665461142 3.5742023396 0 4.7470384976 2.6415626113 2.8312921506 0 0.4766324185 4.6824786535 3.2779668651 0 0.3908985684 -3.1703536979 -1.0725726171 0 -1.8092641172 3.2708811164 -0.06462825 0 -1.6369324553 4.6347073994 2.0048593817 0 -1.4741533508 -0.993238875 -2.1523046893 0 -3.750843045 -1.3934494734 -2.3131547602 0 -1.2793182935 -4.5481795813 -0.7325328163 0 -5.742372904 -2.8228075547 -2.0319962957 0 -3.2661760653 -5.9587182682 -0.458669948 0 -5.5062098302 -5.1115530607 -1.1026167857 0 0.6461782878 -0.0267002673 -0.0687707681 Gaussian 16 31-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H22N)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:1.5168,-.4203,-.4395;2.4405,.763,-.7474;2.5369,1.6995,.4202;1.4034,2.4869,.8017;1.5073,3.3026,1.9749;1.1319,-1.1907,-1.7116;3.7072,1.7687,1.1481;2.0811,-1.3127,.6239;.1779,2.5046,.0802;2.7311,3.3379,2.6934;3.8134,2.5991,2.2842;.3869,4.0688,2.3885;.0723,-2.2097,-1.4609;-.8893,3.2618,.5082;-.7893,4.0443,1.679;-1.2227,-1.9662,-1.7293;-2.3664,-2.8565,-1.541;-3.6419,-2.392,-1.9026;-2.249,-4.1563,-1.0164;-4.7665,-3.1964,-1.746;-3.3708,-4.9581,-.8612;-4.6334,-4.4811,-1.2246;2.0266,1.2435,-1.635;3.4079,.3348,-1.0099;2.0635,-1.625,-2.081;.7966,-.4326,-2.4212;4.5649,1.1768,.8453;1.3379,-2.062,.8862;2.328,-.7078,1.4935;2.9782,-1.7904,.2308;.0771,1.9581,-.8526;2.7998,3.9665,3.5742;4.747,2.6416,2.8313;.4766,4.6825,3.278;.3909,-3.1704,-1.0726;-1.8093,3.2709,-.0646;-1.6369,4.6347,2.0049;-1.4742,-.9932,-2.1523;-3.7508,-1.3934,-2.3132;-1.2793,-4.5482,-.7325;-5.7424,-2.8228,-2.032;-3.2662,-5.9587,-.4587;-5.5062,-5.1116,-1.1026;.6462,-.0267,-.0688; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point naftifine CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1188 A 1056 A 1056 1518 1188 77 77 1600.8950852259 44 44 44 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 -0.0416844911 0.000000 1.532404 0.000000 2.504633 1.499845 0.000000 3.163137 2.539133 1.431959 0.000000 4.437281 3.838134 2.459116 1.432642 0.000000 1.536150 2.541445 3.856345 4.462597 5.824103 0.000000 3.479936 2.491708 1.379856 2.437830 2.806394 4.854646 0.000000 1.498526 2.513566 3.053223 3.863641 4.843056 2.523973 3.523330 0.000000 3.258560 2.972850 2.515792 1.422299 2.448281 4.216113 3.760051 4.299991 0.000000 5.041153 4.307336 2.808791 2.462757 1.419553 6.516776 2.408916 5.131530 3.747269 0.000000 4.670078 3.800852 2.431696 2.831689 2.430819 6.125260 1.411219 4.589028 4.252526 1.372845 0.000000 5.424624 4.997953 3.756396 2.460403 1.418906 6.710264 4.225260 5.911368 2.796243 2.474274 3.729822 0.000000 2.516307 3.867108 4.989436 5.380444 6.651992 1.491317 5.987240 3.030955 4.960904 7.423101 7.151652 7.371315 0.000000 4.499552 4.348406 3.766704 2.437892 2.810084 5.370040 4.875092 5.455564 1.376751 4.229429 5.070428 2.411605 5.894003 0.000000 5.453353 5.204427 4.259890 2.828968 2.431451 6.526227 5.067372 6.168451 2.421201 3.731089 4.862092 1.373921 7.050767 1.411746 0.000000 3.399792 4.672496 5.673855 5.756112 6.995301 2.479129 6.821516 4.108580 5.022355 7.957752 7.893853 7.481233 1.344751 5.696472 6.923178 0.000000 4.714643 6.069378 6.974662 6.946346 8.080919 3.878451 8.093969 5.181796 6.151665 9.071067 9.087670 8.425061 2.524285 6.619270 7.776656 1.461551 0.000000 5.713221 6.948733 7.766200 7.521469 8.601028 4.926368 8.979282 6.348348 6.519136 9.724679 9.900619 8.740001 3.744791 6.734589 7.898819 2.462475 1.404751 0.000000 5.335885 6.801716 7.697978 7.796017 8.870898 4.550658 8.675652 5.433861 7.173570 9.732742 9.658267 9.284088 3.061873 7.694288 8.754778 2.521501 1.406588 2.416243 0.000000 6.992403 8.283440 9.055506 8.766916 9.769472 6.230180 10.238719 7.486979 7.764246 10.891210 11.110590 9.820178 4.946550 7.862765 8.942983 3.751247 2.432652 1.391483 2.791314 0.000000 6.682723 8.155748 8.992629 8.999306 10.003972 5.932240 9.969266 6.724502 8.316993 10.894595 10.891224 10.303762 4.446185 8.694904 9.703672 3.784133 2.426492 2.782605 1.387656 2.415429 0.000000 7.411584 8.818661 9.608252 9.439400 10.417816 6.656027 10.689025 7.651204 8.582022 11.433391 11.566744 10.552707 5.230528 8.773479 9.792384 4.267561 2.806881 2.409750 2.415430 1.392807 1.397754 0.000000 2.111225 1.090892 2.166149 2.805702 4.188171 2.594484 3.293262 3.411670 2.819586 4.859770 4.515565 5.182628 3.971633 4.143614 5.172644 4.568261 6.009757 6.739478 6.915248 8.116097 8.257777 8.791739 0.000000 2.114637 1.089955 2.160102 3.454180 4.618333 2.828335 2.608182 2.672809 4.040959 4.815672 4.017777 5.883712 4.219492 5.416454 6.213430 5.220612 6.618843 7.611318 7.222889 8.934856 8.601644 9.375565 1.767563 0.000000 2.108221 2.760994 4.187134 5.064909 6.406291 1.092232 4.964468 2.722963 5.027902 6.918826 6.321387 7.430113 2.165959 6.269278 7.376758 3.322560 4.629519 5.759503 5.112555 7.016417 6.490731 7.330693 2.903143 2.606799 0.000000 2.108541 2.633153 3.955737 4.390747 5.812227 1.091168 5.104576 3.420117 3.907271 6.642065 6.358669 6.600276 2.145884 5.007223 6.274468 2.628384 4.081042 4.879444 5.011482 6.248420 6.346784 6.878026 2.222641 3.065821 1.772695 0.000000 3.673170 2.687123 2.136918 3.422458 3.891534 4.891602 1.085252 3.523587 4.646995 3.383579 2.158268 5.310412 6.080334 5.848885 6.130660 7.071329 8.366900 9.361575 8.850817 10.626127 10.174749 10.995685 3.549499 2.342928 4.761315 5.240202 0.000000 2.117664 3.444538 3.975353 4.550185 5.476612 2.747695 4.511837 1.087491 4.780135 5.862233 5.459719 6.383449 2.670654 5.783343 6.514677 3.661545 4.499382 5.717060 4.568559 6.743803 5.797686 6.779676 4.213863 3.691149 3.085692 3.726461 4.572212 0.000000 2.115886 2.682772 2.643923 3.396967 4.121710 3.454864 2.855634 1.087638 4.115830 4.239048 3.710408 5.233004 4.009031 5.203820 5.686317 4.957585 5.988521 7.071743 6.256239 8.186511 7.489097 8.371784 3.699386 2.918933 3.699755 4.212525 2.995953 1.784104 0.000000 2.112322 2.786697 3.522749 4.593616 5.580706 2.746099 3.747066 1.089714 5.129502 5.694278 4.917514 6.760227 3.388484 6.368650 7.094724 4.639016 5.730649 6.981304 5.871619 8.115662 7.178897 8.203277 3.686590 2.498111 2.491655 3.692653 3.420498 1.787083 1.785856 0.000000 2.810757 2.650503 2.781682 2.185289 3.442054 3.430026 4.149205 4.110257 1.085768 4.639094 4.920406 3.880216 4.211923 2.117888 3.392906 4.225901 5.442878 5.818692 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3.395513 2.151462 2.154456 1.083582 9.869796 10.446645 8.391287 7.959703 12.031832 7.752226 9.354538 9.208278 9.011986 13.163347 13.443048 12.284420 6.208466 9.220088 10.936970 5.858313 4.286142 4.280300 2.481507 2.479941 0.000000 1.024887 2.074565 2.606469 2.765747 4.000284 2.071106 3.751528 2.047594 2.578590 4.826647 4.739472 4.783163 2.651934 3.674935 4.657075 3.164158 4.387586 5.229283 5.131632 6.492860 6.409639 7.003688 2.443745 2.939966 2.934674 2.391901 4.200029 2.352219 2.394357 2.939143 2.208545 5.818522 5.687446 5.779772 3.309886 4.111357 5.589388 3.125879 5.122408 4.959021 7.244726 7.116697 8.048382 0.000000 C21H22N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.441,-1.5107,.3252;-1.7475,-1.6472,1.1143;-2.8886,-.9845,.4014;-2.9289,.4423,.2864;-3.9877,1.0322,-.4774;.7836,-1.8665,1.1816;-3.8758,-1.7558,-.1768;-.4808,-2.2723,-.9648;-1.9751,1.3084,.889;-4.9784,.1967,-1.0569;-4.9342,-1.1665,-.9007;-4.0312,2.4422,-.6294;2.069,-1.5386,.5004;-2.0482,2.6731,.7233;-3.0795,3.247,-.0513;2.7439,-.4065,.7675;4.0056,.0501,.1881;4.5387,1.2736,.6268;4.7111,-.6789,-.7862;5.737,1.7572,.1107;5.9064,-.1962,-1.2999;6.4233,1.0235,-.854;-1.554,-1.2061,2.0932;-1.9133,-2.7162,1.2476;.6797,-2.9297,1.4091;.6666,-1.3003,2.107;-3.8434,-2.8358,-.0752;.4167,-2.0459,-1.5355;-1.3658,-1.9719,-1.5212;-.5244,-3.3364,-.734;-1.1974,.9114,1.5343;-5.7798,.6562,-1.6248;-5.701,-1.7952,-1.3359;-4.8369,2.8779,-1.2097;2.4538,-2.2642,-.2072;-1.3184,3.3151,1.2027;-3.1247,4.3222,-.1742;2.3224,.2655,1.5155;4.0103,1.8473,1.3813;4.3312,-1.6291,-1.1428;6.1347,2.7018,.4619;6.4415,-.7691,-2.048;7.3576,1.3956,-1.2574;-.3436,-.5193,.0844; 0.5294590 0.1183851 0.1041249 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= 1056 RedAO= T EigKep= 1.03D-06 NBF= 1056 NBsUse= 1049 1.00D-06 EigRej= 9.99D-07 NBFU= 1049 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= 1159 1159 1159 1159 1159 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.277770318080 -868.331601418723 -0.053831100643 -868.331626241432 -0.000024822709 -868.331745421418 -0.000119179987 -868.331761362224 -0.000015940805 -868.331767316567 -0.000005954344 -868.331767461649 -0.000000145082 -868.331767484414 -0.000000022766 -868.331767486194 -0.000000001780 -868.331767486582 -0.000000000387 -868.331767486579 0.000000000002 -868.331767487 11 8.639560193697e+02 -5.195488617235e+03 1.862347429644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412734374 LenY= 1411321842 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.42287 1.42487 1.43112 1.43679 1.43902 1.44382 1.45765 1.46084 1.46463 1.47377 1.47542 1.48263 1.49627 1.50094 1.50582 1.51327 1.51553 1.52367 1.53446 1.54641 1.54734 1.55592 1.56317 1.56541 1.57719 1.58930 1.60216 1.61005 1.61340 1.62583 1.63188 1.64099 1.65107 1.65836 1.66640 1.67248 1.68094 1.70239 1.71066 1.71413 1.71927 1.72841 1.74319 1.74862 1.76047 1.76922 1.78725 1.79050 1.79454 1.81200 1.81540 1.82677 1.82768 1.83633 1.84633 1.85235 1.86053 1.86770 1.87408 1.88445 1.89551 1.90186 1.91029 1.91904 1.92396 1.92556 1.93281 1.94148 1.94385 1.95069 1.96978 1.97273 1.97776 1.98607 1.98839 1.99831 2.00048 2.01287 2.02400 2.03609 2.04109 2.05195 2.06371 2.06933 2.08247 2.09841 2.10703 2.12472 2.13657 2.14752 2.15247 2.16693 2.18887 2.21262 2.21433 2.23131 2.23732 2.25161 2.25681 2.27771 2.28756 2.29937 2.31326 2.31891 2.32690 2.33711 2.34158 2.36145 2.36898 2.38067 2.38744 2.39516 2.40529 2.41533 2.44113 2.44849 2.45120 2.46449 2.48346 2.50161 2.50914 2.51680 2.51904 2.53058 2.54703 2.56412 2.56759 2.57757 2.58072 2.58929 2.60452 2.61083 2.62729 2.63166 2.64582 2.65188 2.65868 2.66938 2.67140 2.68065 2.68454 2.69443 2.69868 2.69949 2.70346 2.70989 2.71902 2.72719 2.72768 2.73653 2.74176 2.74441 2.75265 2.75989 2.76228 2.77237 2.77844 2.77946 2.78264 2.78719 2.78902 2.79028 2.79738 2.79907 2.80125 2.80928 2.81318 2.81467 2.83170 2.83493 2.83957 2.84977 2.85815 2.86212 2.87033 2.87441 2.87950 2.88614 2.89376 2.90527 2.92266 2.92398 2.93468 2.94383 2.94680 2.95740 2.96635 2.97755 2.98305 2.98973 2.99400 2.99828 3.00260 3.01439 3.02589 3.03109 3.04602 3.04762 3.05194 3.05917 3.06991 3.07292 3.08521 3.08832 3.10053 3.11257 3.12391 3.13330 3.14582 3.15033 3.16267 3.16419 3.17092 3.17548 3.18843 3.19276 3.19884 3.20366 3.20864 3.21278 3.21790 3.22141 3.22782 3.23473 3.24226 3.24449 3.25867 3.26395 3.26772 3.27149 3.27469 3.28225 3.28960 3.29810 3.30104 3.30586 3.31355 3.32138 3.32847 3.33598 3.35373 3.36061 3.36406 3.37860 3.38719 3.39557 3.40254 3.40861 3.41808 3.42955 3.43986 3.44681 3.45264 3.45808 3.46262 3.47033 3.47295 3.47891 3.48591 3.50106 3.50887 3.52314 3.53737 3.54223 3.54758 3.55249 3.55956 3.57123 3.57335 3.58288 3.58669 3.60018 3.61572 3.62734 3.63370 3.63619 3.64916 3.65488 3.66295 3.67755 3.68775 3.69277 3.69591 3.70016 3.70617 3.72766 3.73469 3.74652 3.75729 3.77258 3.79177 3.80661 3.80801 3.84272 3.85695 3.86528 3.87887 3.88190 3.91041 3.92070 3.92723 3.95366 3.96234 3.99807 4.01238 4.02352 4.03402 4.04600 4.06222 4.06987 4.07118 4.08718 4.08789 4.09339 4.10114 4.10772 4.11555 4.12135 4.13861 4.14648 4.15192 4.15544 4.16112 4.16503 4.16731 4.18087 4.18804 4.18907 4.19780 4.21669 4.22174 4.22819 4.23302 4.23781 4.24057 4.25295 4.25377 4.27183 4.28036 4.28780 4.29464 4.30081 4.31233 4.32455 4.32956 4.33906 4.34392 4.35672 4.36398 4.36503 4.37979 4.38169 4.39250 4.39554 4.40344 4.41978 4.42249 4.43458 4.44157 4.44715 4.45195 4.45747 4.46478 4.46633 4.46877 4.47829 4.51074 4.52613 4.52962 4.53741 4.54158 4.55154 4.56347 4.57867 4.59744 4.60259 4.62099 4.63174 4.63871 4.64495 4.66840 4.68525 4.68942 4.70338 4.70767 4.71849 4.74485 4.75675 4.77720 4.80206 4.81195 4.83803 4.84896 4.87453 4.88336 4.89602 4.90373 4.91879 4.92628 4.93820 4.96149 5.04210 5.10717 5.12991 5.15222 5.19866 5.20160 5.32834 5.33535 5.37337 5.47170 5.51002 5.52231 5.57833 5.61228 5.63691 5.68779 5.69374 5.69889 5.71127 5.72037 5.73422 5.78821 5.80725 5.81542 5.83038 5.85368 5.86692 5.89511 5.93372 6.00887 6.03180 6.07132 6.08618 6.12113 6.21390 6.43866 6.49305 6.55131 6.97552 6.98497 6.98685 6.99084 7.00282 7.01960 7.03080 7.03619 7.03761 7.04418 7.05050 7.05560 7.06990 7.08981 7.10609 7.11986 7.16848 7.17002 7.17557 7.18158 7.18471 7.19370 7.20442 7.21056 7.21895 7.22664 7.23647 7.25454 7.27773 7.29082 7.29750 7.30254 7.30971 7.31050 7.33035 7.33629 7.34666 7.35321 7.35702 7.36565 7.37247 7.39055 7.40554 7.40710 7.42567 7.44620 7.45151 7.45984 7.49032 7.50483 7.51812 7.52060 7.53229 7.53570 7.56684 7.62145 7.65797 7.70590 7.73389 7.74790 7.75274 7.75755 7.76435 7.76638 7.77265 7.80165 7.80880 7.82847 7.83822 7.84392 7.85086 7.86282 7.87073 7.87476 7.88576 7.89569 7.91938 7.92605 7.93074 8.00079 8.00386 8.03329 8.04310 8.07341 8.09918 8.10896 8.15458 8.17697 8.18167 8.21082 8.23456 8.29583 8.30616 8.32308 8.34304 8.36338 8.37870 8.39862 8.40193 8.43387 8.55343 8.62374 9.20159 9.28997 9.32651 10.34596 10.36437 10.98165 10.99990 11.03951 23.84363 23.86742 24.16078 24.19408 24.25118 24.33326 24.41538 24.73518 24.82932 24.84231 24.92486 24.99071 25.16488 25.24699 25.30897 25.32220 25.34662 25.57470 25.57489 25.70244 25.70982 35.70298 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.712227 -0.156508 0.519155 0.066192 0.507879 -0.224397 -0.227300 -0.264479 -0.393649 -0.076956 -0.282655 -0.143166 0.032674 -0.298695 -0.388436 -0.042143 0.950487 0.021541 -0.404486 -0.467604 -0.451475 -0.261936 0.196915 0.167277 0.182630 0.182942 0.138841 0.204094 0.229720 0.193285 0.156556 0.146237 0.154687 0.143978 0.145642 0.147673 0.151642 0.133354 0.135194 0.131491 0.147439 0.146240 0.148344 0.314006 1.00000 -1.2160 -3.6119 0.1584 3.8144 -73.2545 -97.4304 -122.6278 4.7017 2.3011 2.1890 24.5164 0.3405 -24.8569 4.7017 2.3011 2.1890 61.5010 -9.9626 6.1278 -29.4070 46.0522 -100.9081 3.1367 -13.8584 1.7160 22.4981 -9031.9551 -1924.9582 -671.6756 311.1869 -59.0295 -22.1528 8.6187 -7.7056 1.1494 -1905.3447 -1886.9626 -470.8198 19.4680 40.8681 -1.3357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-11-01T00:00:00.000 0 Single Point naftifine CONF7 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.3317675 RMSD=3.679e-09 Dipole=1.4311761,-0.4239413,-0.1552628 Quadrupole=9.4706267,4.0357976,-13.5064243,7.3536979,7.2890653,10.1636805 PG=C01 [X(C21H22N1)] 0 1.5168237564 -0.4203268097 -0.4394847385 0 2.4405363024 0.7629835962 -0.7473725308 0 2.5369368517 1.6994526858 0.4202183996 0 1.4034088281 2.4869082681 0.8017071122 0 1.5072764492 3.3026135695 1.9748653235 0 1.1318953891 -1.1906670705 -1.7115553427 0 3.7071637234 1.7687440747 1.1480722293 0 2.0811249554 -1.312673278 0.6239352984 0 0.1778575977 2.5046285129 0.0801507849 0 2.7310632895 3.3378825706 2.6933588294 0 3.8134108146 2.5990917753 2.2841945 0 0.3869478088 4.0687976263 2.388533495 0 0.07225543 -2.2096666493 -1.4608993264 0 -0.889322887 3.2618451371 0.5081607727 0 -0.7892982122 4.0443223073 1.6789518644 0 -1.2227452011 -1.9661874712 -1.7293160655 0 -2.3664404389 -2.8564797001 -1.5409753109 0 -3.6419242471 -2.3920256869 -1.9025691726 0 -2.2489736015 -4.1563085693 -1.0164396542 0 -4.7664786591 -3.1964434147 -1.7460005097 0 -3.3708232698 -4.9581493444 -0.8612213484 0 -4.633395776 -4.4811080659 -1.2246213756 0 2.0266022838 1.2434618459 -1.6349780654 0 3.4078753756 0.3348101282 -1.0099066825 0 2.0634831339 -1.6249767853 -2.0810011735 0 0.7966164687 -0.4325934483 -2.4211753046 0 4.5648943139 1.1768190761 0.8452589585 0 1.3379210825 -2.0620218411 0.8861597088 0 2.3279701858 -0.7077767287 1.4934888443 0 2.9781577338 -1.7904177827 0.2307825278 0 0.0771072889 1.9580971027 -0.8526116425 0 2.7997633958 3.9665461142 3.5742023396 0 4.7470384976 2.6415626113 2.8312921506 0 0.4766324185 4.6824786535 3.2779668651 0 0.3908985684 -3.1703536979 -1.0725726171 0 -1.8092641172 3.2708811164 -0.06462825 0 -1.6369324553 4.6347073994 2.0048593817 0 -1.4741533508 -0.993238875 -2.1523046893 0 -3.750843045 -1.3934494734 -2.3131547602 0 -1.2793182935 -4.5481795813 -0.7325328163 0 -5.742372904 -2.8228075547 -2.0319962957 0 -3.2661760653 -5.9587182682 -0.458669948 0 -5.5062098302 -5.1115530607 -1.1026167857 0 0.6461782878 -0.0267002673 -0.0687707681