Gaussian 16 GINC-HAMILTON20 APULGAR Optimization naftifine CONF29 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:1.5952,-1.0774,.6381;1.6215,.0822,-.3316;1.0551,1.3153,.2927;1.7485,1.9618,1.3557;1.1325,3.0735,1.9878;.1904,-1.5517,.9627;-.1502,1.8051,-.1405;2.4743,-2.1825,.1849;3.0261,1.5569,1.8126;-.1189,3.5337,1.5194;-.7415,2.9266,.467;1.7891,3.71,3.064;-.497,-2.1792,-.1947;3.6388,2.1962,2.8565;3.0099,3.2768,3.4991;-1.5827,-1.6311,-.7513;-2.3917,-2.1618,-1.8412;-2.2398,-3.4566,-2.344;-3.3622,-1.3336,-2.4064;-3.0295,-3.8999,-3.3878;-4.1507,-1.7755,-3.4555;-3.9851,-3.0603,-3.9483;1.0537,-.2306,-1.2072;2.6619,.2086,-.6355;-.3498,-.6795,1.3285;.3082,-2.2489,1.7949;-.6562,1.3248,-.9696;2.4062,-3.0141,.882;3.5018,-1.8301,.141;2.1651,-2.5078,-.8044;3.5756,.7707,1.3052;-.5764,4.3872,2.0038;-1.6891,3.2974,.1023;1.3116,4.5574,3.5394;-.1318,-3.1433,-.5314;4.6213,1.8798,3.1797;3.5037,3.7731,4.3227;-1.9234,-.6771,-.355;-1.5164,-4.1345,-1.9094;-3.502,-.3308,-2.0198;-2.9091,-4.907,-3.763;-4.897,-1.1204,-3.8834;-4.6035,-3.4132,-4.7623;1.9769,-.722,1.5182; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517880/Gau-2334769.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517880/" 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 CONF29 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 1.5119 1.5178 1.4831 1.023 1.4937 1.0894 1.0913 1.4243 1.3713 1.4195 1.4159 1.4132 1.4123 1.4852 1.0892 1.0921 1.4058 1.0835 1.0872 1.0871 1.0864 1.3689 1.0851 1.3652 1.0827 1.081 1.3664 1.0827 1.3376 1.0845 1.4057 1.0816 1.081 1.4574 1.0877 1.3973 1.3955 1.3819 1.0825 1.3847 1.0837 1.3901 1.0815 1.386 1.0813 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 43 113.1335 111.4228 106.195 112.4019 105.6567 107.4964 111.0064 106.6367 106.4961 112.0471 112.4748 107.8412 120.1375 119.7416 120.1039 118.459 123.3878 118.1527 119.4552 119.3747 121.1657 113.1882 106.3015 105.2296 111.7464 111.961 107.9846 121.2064 119.594 119.1987 109.6895 109.3287 109.4328 109.4504 109.6969 109.2276 121.09 120.8762 117.9239 120.9638 118.8512 120.1823 119.7397 119.7761 120.4826 121.0074 118.8382 120.153 121.7919 117.4943 120.5595 120.4855 119.8511 119.6551 119.8582 120.3443 119.7866 127.7735 117.517 114.7087 123.1115 118.2196 118.6689 120.4636 120.5606 118.9642 120.896 119.6247 119.4793 120.2429 119.8118 119.9429 119.8143 119.9646 120.22 119.9103 119.9655 120.1222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67.8839 -54.4193 -169.379 -164.3234 73.3734 -41.5864 -47.5632 -169.8664 75.1738 67.5749 -55.4644 -169.8592 -59.7051 177.2555 62.8608 -176.6575 60.3032 -54.0916 -177.9352 62.0443 -57.5477 -49.7494 -169.7699 70.6381 66.0997 -53.9208 -173.5128 68.0292 -110.4757 -172.8673 8.6278 -51.1814 130.3137 -175.4975 4.7873 3.002 -176.7132 177.0008 -3.3477 -1.5047 178.1469 -2.1904 178.5625 177.5399 -1.7071 -178.692 5.1976 1.5919 -174.5185 -0.1352 -179.5284 179.0979 -0.2952 0.3908 179.9648 -178.8429 0.7311 -114.728 69.7643 5.247 -170.2606 126.5304 -48.9773 -0.8782 179.5729 179.4689 -0.08 -0.1347 -179.0857 176.0872 -2.8638 1.6958 -178.7586 -178.9191 0.6265 1.0958 179.8904 -178.4727 0.322 -176.8648 2.7914 -1.4929 178.1634 -1.2366 179.962 177.7164 -1.085 9.6066 -170.3674 -170.0578 9.9682 -179.4363 1.8184 0.5377 -178.2076 179.203 -0.8185 -0.7723 179.2062 -0.0305 -179.4651 178.7346 -0.7 0.4952 -179.8822 -179.4833 0.1393 -0.2575 -179.7494 179.1763 -0.3156 0.0269 179.518 -179.5947 -0.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1639.5880267967 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= 1.34D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.96D-07 NBFU= 611 Berny optimization. local minimum Step number 11 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00275 0.00294 0.00392 0.00974 0.01247 0.01652 0.01821 0.01867 0.01885 0.01893 0.01986 0.02104 0.02116 0.02148 0.02161 0.02171 0.02192 0.02208 0.02223 0.02241 0.02247 0.02258 0.02261 0.02265 0.02271 0.02283 0.02285 0.02288 0.02373 0.02391 0.02541 0.02907 0.03585 0.04471 0.04845 0.04906 0.05393 0.05726 0.06011 0.06097 0.06409 0.08649 0.08974 0.12856 0.13213 0.15144 0.15905 0.15955 0.15991 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16028 0.16062 0.16220 0.17467 0.21095 0.21639 0.21998 0.21998 0.22007 0.22105 0.22160 0.22677 0.23408 0.23580 0.23658 0.24471 0.24800 0.25299 0.27165 0.27770 0.28404 0.31996 0.33457 0.34492 0.34593 0.34733 0.34867 0.34994 0.35036 0.35143 0.35216 0.35332 0.35403 0.35482 0.35570 0.35667 0.35673 0.35690 0.35800 0.35810 0.35816 0.35834 0.35861 0.35873 0.36130 0.37609 0.38079 0.39458 0.40925 0.41534 0.42237 0.42679 0.43146 0.43441 0.43926 0.43992 0.45186 0.46776 0.47815 0.48112 0.49259 0.49497 0.49559 0.50884 0.56594 0.59053 -4.68963695e-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 2.89491 2.91649 2.82885 1.93539 2.83602 2.05768 2.06264 2.70509 2.60686 2.70748 2.68869 2.68242 2.68155 2.81432 2.05889 2.06604 2.66688 2.04926 2.05839 2.05821 2.05585 2.60202 2.05242 2.59448 2.04913 2.04679 2.59642 2.04910 2.53926 2.04996 2.66794 2.04793 2.04687 2.76243 2.05708 2.65776 2.65462 2.62255 2.04803 2.62978 2.05091 2.64138 2.04771 2.63200 2.04740 2.04765 1.97526 1.94495 1.85005 1.96458 1.83829 1.88108 1.94466 1.84974 1.84589 1.95360 1.96619 1.89692 2.09945 2.08638 2.09699 2.06547 2.15738 2.06032 2.08375 2.08165 2.11769 1.97774 1.84074 1.82328 1.95456 1.96149 1.89713 2.11550 2.08650 2.08119 1.90663 1.90207 1.89863 1.91916 1.92162 1.91546 2.11469 2.10481 2.06177 2.11132 2.07189 2.09993 2.09180 2.08880 2.10253 2.11303 2.07075 2.09938 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0.00004 0.00002 0.00005 0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00019 0.00002 -0.00006 0.00015 0.00003 -0.00002 0.00004 0.00000 0.00060 0.00066 0.00040 0.00045 0.00008 0.00014 0.00003 0.00008 -0.00009 -0.00008 -0.00004 -0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00000 2.89509 2.91636 2.82893 1.93538 2.83597 2.05767 2.06263 2.70508 2.60686 2.70748 2.68866 2.68240 2.68153 2.81434 2.05889 2.06605 2.66687 2.04926 2.05838 2.05820 2.05584 2.60202 2.05243 2.59448 2.04913 2.04678 2.59642 2.04910 2.53925 2.04997 2.66793 2.04793 2.04686 2.76243 2.05707 2.65775 2.65461 2.62254 2.04803 2.62978 2.05091 2.64137 2.04771 2.63198 2.04739 2.04765 1.97529 1.94485 1.85000 1.96465 1.83838 1.88105 1.94468 1.84970 1.84577 1.95363 1.96624 1.89697 2.09947 2.08635 2.09698 2.06547 2.15738 2.06032 2.08375 2.08165 2.11769 1.97771 1.84076 1.82332 1.95453 1.96153 1.89710 2.11550 2.08649 2.08119 1.90667 1.90203 1.89861 1.91915 1.92161 1.91549 2.11470 2.10482 2.06175 2.11133 2.07189 2.09992 2.09180 2.08881 2.10252 2.11303 2.07076 2.09937 2.12863 2.04525 2.10743 2.10293 2.09244 2.08764 2.09303 2.10014 2.08982 2.23658 2.04701 1.99958 2.15034 2.06491 2.06793 2.10412 2.10158 2.07745 2.11077 2.08527 2.08714 2.09912 2.09109 2.09297 2.09206 2.09342 2.09770 2.09236 2.09420 2.09661 1.12671 -1.00240 -3.01448 -2.92141 1.23267 -0.77940 -0.87967 -3.00878 1.26233 1.14753 -0.99638 -2.99500 -1.07722 3.06206 1.06344 -3.12234 1.01693 -0.98168 -3.12280 1.06323 -1.02470 -0.88202 -2.97918 1.21607 1.13760 -0.95956 -3.04749 1.14861 -1.96363 -3.06676 0.10418 -0.92266 2.24828 -3.05662 0.09000 0.05545 -3.08112 3.09034 -0.05152 -0.02195 3.11938 -0.04515 3.11106 3.09170 -0.03528 -3.11486 0.09446 0.03175 -3.04212 0.00119 -3.13006 3.12785 -0.00340 0.01061 -3.13891 -3.11607 0.01759 -1.98223 1.22478 0.09743 -2.97875 2.23887 -0.83731 -0.02333 3.12965 3.11852 -0.01168 -0.00292 -3.12440 3.07257 -0.04891 0.03351 -3.11956 -3.11859 0.01153 0.01883 3.13961 -3.11471 0.00607 -3.10448 0.02955 -0.03060 3.10343 -0.02298 3.13931 3.09856 -0.02234 0.02528 -3.11157 -3.10892 0.03741 -3.13227 0.01769 0.00457 -3.12865 3.13213 -0.01463 -0.00495 3.13148 -0.00104 -3.13810 3.13229 -0.00477 0.00177 3.13980 -3.13465 0.00338 -0.00223 -3.13932 3.13483 -0.00226 0.00187 3.13895 -3.13615 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000004 0.001768 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.145734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 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 1.5319 1.5433 1.497 1.0242 1.5008 1.0889 1.0915 1.4315 1.3795 1.4327 1.4228 1.4195 1.419 1.4893 1.0895 1.0933 1.4113 1.0844 1.0893 1.0892 1.0879 1.3769 1.0861 1.3729 1.0844 1.0831 1.374 1.0843 1.3437 1.0848 1.4118 1.0837 1.0832 1.4618 1.0886 1.4064 1.4048 1.3878 1.0838 1.3916 1.0853 1.3978 1.0836 1.3928 1.0834 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 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 43 113.1738 111.4376 106.0001 112.5624 105.3265 107.7781 111.421 105.9824 105.7615 111.9331 112.6541 108.6856 120.2894 119.5407 120.1484 118.3427 123.6088 118.0479 119.3902 119.2697 121.3346 113.3161 105.4668 104.4665 111.9883 112.3849 108.6975 121.2092 119.5477 119.2431 109.2418 108.9805 108.7835 109.9595 110.1007 109.7479 121.163 120.5967 118.1305 120.9698 118.7105 120.317 119.8514 119.6795 120.4659 121.0677 118.6451 120.2857 121.9611 117.1859 120.7449 120.4894 119.8886 119.612 119.9221 120.3298 119.7373 128.143 117.2866 114.5691 123.2033 118.312 118.4841 120.5572 120.411 119.0301 120.9375 119.4775 119.5844 120.2702 119.8105 119.9188 119.8666 119.9433 120.1897 119.8837 119.989 120.1268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 64.5489 -57.439 -172.7236 -167.3927 70.6194 -44.6653 -50.4026 -172.3904 72.3249 65.7592 -57.0806 -171.5934 -61.7126 175.4477 60.9349 -178.8871 58.2731 -56.2397 -178.9626 60.8786 -58.7508 -50.5768 -170.7356 69.6351 65.1325 -55.0263 -174.6557 65.8132 -112.5083 -175.7084 5.97 -52.8674 128.811 -175.1333 5.1588 3.178 -176.5299 177.066 -2.9505 -1.258 178.7255 -2.5874 178.2499 177.1369 -2.0257 -178.4672 5.4138 1.8241 -174.2949 0.067 -179.338 179.2118 -0.1932 0.609 -179.8453 -178.5368 1.0088 -113.5784 70.1772 5.5789 -170.6656 128.2761 -47.9683 -1.3377 179.315 178.6787 -0.6686 -0.1695 -179.0161 176.0424 -2.8042 1.9218 -178.7361 -178.6827 0.6594 1.0807 179.8856 -178.4575 0.3474 -177.8627 1.6918 -1.7498 177.8046 -1.3178 179.8701 177.5319 -1.2801 1.4136 -178.3176 -178.151 2.1177 -179.4706 1.006 0.2602 -179.2632 179.4628 -0.8337 -0.2813 179.4221 -0.0599 -179.8014 179.4701 -0.2715 0.1006 179.8967 -179.6025 0.1935 -0.1265 -179.87 179.6148 -0.1287 0.1061 179.8493 -179.6895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0440748487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.588785 2.706640 4.634103 5.841344 5.515072 6.242343 2.157174 5.594578 6.329289 3.255408 4.563659 5.075297 5.673508 6.450421 6.935870 7.269614 3.724634 4.202834 1.773717 0.000000 3.714551 2.679427 2.134107 3.419206 3.890488 3.643980 1.084424 4.866798 4.643398 3.384319 2.159366 5.309479 3.576510 5.846188 6.128901 3.055887 3.865928 5.015997 4.006771 6.011639 5.204748 6.094865 2.323172 3.514269 3.208284 4.715655 0.000000 2.121816 3.443766 4.613146 5.081828 6.371269 2.687093 5.599463 1.089253 4.743591 7.107108 6.793936 7.149626 3.279245 5.748573 6.888321 4.601602 5.675760 5.760716 6.966919 7.071697 8.088813 8.135955 3.737450 3.596772 3.653476 2.414037 5.667627 0.000000 2.118431 2.734601 4.036003 4.440221 5.857158 3.458260 5.196896 1.089157 3.927342 6.705055 6.440820 6.622743 4.077990 5.002144 6.275397 5.211958 6.277143 6.460386 7.448785 7.721314 8.569493 8.690879 3.187596 2.350544 4.211463 3.637939 5.343051 1.784008 0.000000 2.114998 2.713810 4.153242 5.028219 6.373661 2.832173 4.944195 1.087908 4.988480 6.893945 6.302971 7.394477 2.790827 6.229785 7.338019 3.899969 4.744274 4.748922 6.001381 5.978717 7.019021 7.010697 2.550757 2.830078 3.787444 3.186973 4.746654 1.784523 1.780596 0.000000 2.780233 2.661341 2.781676 2.185641 3.441540 4.085477 4.147021 3.417268 1.086096 4.637746 4.917330 3.879495 5.244867 2.117951 3.392664 6.020147 7.339203 8.029025 8.166284 9.335396 9.458204 9.986343 3.725679 2.261840 4.087356 4.433777 4.856533 4.017858 2.972366 4.241826 0.000000 6.081178 5.392578 3.893900 3.438781 2.160912 6.065326 3.397668 7.536035 4.606298 1.084351 2.136300 2.691004 6.826363 4.848731 4.060076 6.509358 7.563078 8.884290 7.451381 9.914984 8.659194 9.818846 5.873469 5.938885 5.087247 6.733774 4.284495 8.121081 7.759994 7.962983 5.570273 0.000000 5.553609 4.651686 3.403830 3.912846 3.414803 5.315467 2.162980 6.931332 5.333400 2.136830 1.083112 4.608712 5.545874 6.126630 5.825724 4.858962 5.603458 6.945063 5.268585 7.809902 6.370392 7.564464 4.663991 5.397092 4.458201 6.223639 2.477344 7.625013 7.345119 7.026943 5.983698 2.469493 0.000000 6.369107 5.954771 4.616611 3.436911 2.159776 6.666692 4.844146 7.695287 3.880198 2.689743 4.057804 1.084338 7.806456 3.399348 2.136880 7.882717 9.154360 10.364335 9.329693 11.548650 10.634602 11.675148 6.772953 6.224732 5.804318 7.073921 5.909487 8.153631 7.688203 8.393517 4.963345 2.449887 4.754324 0.000000 2.958085 3.690046 4.653423 5.720228 6.766522 2.207021 4.907645 2.924603 6.124053 6.908669 6.106347 7.915495 1.084794 7.353130 8.168375 2.114878 2.809737 2.816517 4.185412 4.168855 5.197457 5.192264 3.213317 4.415398 3.098598 2.532361 4.469419 2.994476 3.975448 2.430786 5.726583 7.871927 6.574633 8.755551 0.000000 4.933142 4.989182 4.646929 3.419382 3.893957 5.962640 5.843413 5.569363 2.134844 5.312660 6.129012 3.388001 7.317069 1.083719 2.163261 8.062427 9.460956 10.248855 10.203333 11.583913 11.548149 12.184125 6.073282 4.662110 5.741671 6.057232 6.767405 5.883252 5.079770 6.521194 2.429549 5.913445 7.193153 4.288368 7.860041 0.000000 6.392544 6.265333 5.343025 3.912602 3.415210 7.039041 6.123983 7.409097 3.396274 4.608494 5.824451 2.136360 8.393257 2.164140 1.083155 8.843008 10.237218 11.263130 10.707944 12.558287 12.067468 12.930919 7.287750 6.222396 6.447794 7.207347 7.193132 7.735900 7.143743 8.301766 4.273800 4.753967 6.738237 2.467784 9.160135 2.484667 0.000000 3.698790 3.642923 3.561326 4.694740 5.184679 2.647903 2.976621 4.731549 5.730741 4.754929 3.731976 6.478081 2.081266 6.889043 7.213968 1.088557 2.155258 3.449772 2.592758 4.581845 3.983243 4.797646 3.205629 4.712461 2.317815 3.495775 2.468591 5.131438 5.607568 4.552119 5.857587 5.534774 3.881059 7.051806 3.058578 7.735125 8.232917 0.000000 5.005365 5.350730 6.247039 7.502025 8.448690 4.248302 6.132960 4.871282 8.082032 8.318529 7.270135 9.713916 2.801921 9.369304 10.119666 2.770664 2.166965 1.083770 3.405369 2.135476 3.874881 3.390942 4.538144 6.039195 4.921133 4.630163 5.369194 5.002932 5.817594 4.065354 7.700071 9.221275 7.462045 10.481193 2.191769 9.932887 11.146600 3.833416 0.000000 5.887010 5.542741 5.369989 6.571559 6.827326 4.920965 4.357376 6.773537 7.764366 6.005890 4.761581 8.160479 3.997078 8.918555 9.094905 2.654309 2.156771 3.400937 1.085295 3.867493 2.146107 3.391040 4.845678 6.522679 4.620016 5.721713 3.530755 7.226225 7.625771 6.354907 7.936926 6.563508 4.362321 8.557690 4.668611 9.832155 10.106956 2.316943 4.307272 0.000000 7.359351 7.467396 8.260334 9.607459 10.447975 6.606953 7.881393 7.220697 10.319067 10.097532 8.894882 11.784274 5.122560 11.637453 12.318805 4.663429 3.406722 2.143679 3.865813 1.083604 3.396621 2.153790 6.513381 8.116897 7.142735 7.033633 6.941341 7.402506 8.090935 6.313764 9.967837 10.917228 8.840399 12.475485 4.639548 12.253292 13.368269 5.544937 2.452422 4.951074 0.000000 7.997438 7.619795 7.635637 8.917380 9.206004 7.071198 6.613916 8.628029 10.088076 8.317716 7.016934 10.559980 5.873345 11.294186 11.509995 4.609243 3.412105 3.874703 2.148392 3.399071 1.083436 2.152057 6.743964 8.495209 6.954366 7.807221 5.659869 9.062631 9.483631 7.989789 10.166015 8.810276 6.465010 10.929885 6.213623 12.187266 12.532844 4.646261 4.958296 2.468233 4.294079 0.000000 8.590529 8.405964 8.837068 10.207652 10.777507 7.733107 8.086402 8.811853 11.180278 10.111718 8.806485 12.157553 6.299486 12.476297 12.929224 5.351738 3.890967 3.395734 3.392904 2.154510 2.151504 1.083572 7.417067 9.160758 7.955527 8.331242 7.067840 9.138010 9.678769 7.977088 11.029537 10.761114 8.452335 12.681826 6.206389 13.244973 13.983496 5.859413 4.280630 4.286548 2.479834 2.481476 0.000000 1.024167 2.064126 2.597748 2.724754 3.970351 2.065527 3.774135 2.055737 2.505318 4.823205 4.758297 4.736604 3.365150 3.598159 4.591652 4.331619 5.713132 6.343987 6.697075 7.711780 8.009532 8.455626 2.928664 2.428950 2.327391 2.300095 4.236976 2.422442 2.354345 2.945792 2.139305 5.814892 5.718804 5.739891 3.836487 4.030066 5.521285 4.329554 5.950460 6.588275 8.329741 8.809873 9.524082 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:-.7083,2.0184,.0588;-.8326,1.0676,-1.1358;-1.5244,-.2077,-.7518;-2.8996,-.1918,-.3549;-3.4892,-1.4142,.1043;.189,1.464,1.1855;-.8164,-1.3916,-.7501;-.3023,3.3923,-.3753;-3.718,.9714,-.3966;-2.7167,-2.605,.0998;-1.4148,-2.6009,-.3364;-4.8404,-1.4128,.5379;1.6166,1.3215,.7859;-5.0277,.9367,.027;-5.5921,-.263,.512;2.2096,.1202,.6818;3.6015,-.1734,.3452;4.5614,.8247,.0991;3.9964,-1.5187,.2583;5.8664,.4834,-.2271;5.305,-1.8605,-.0693;6.2427,-.86,-.3137;.1835,.89,-1.4846;-1.3734,1.6246,-1.9031;-.2534,.5086,1.4658;.0561,2.1676,2.0117;.219,-1.396,-1.0724;-.2069,4.0321,.5011;-1.0623,3.791,-1.0458;.6504,3.3277,-.8965;-3.3421,1.8967,-.8233;-3.1772,-3.526,.4395;-.8392,-3.5182,-.3556;-5.2756,-2.343,.8858;2.184,2.2346,.6403;-5.6371,1.8311,-.0288;-6.623,-.276,.8441;1.5957,-.7577,.8747;4.2937,1.8725,.1693;3.2711,-2.3019,.4542;6.597,1.2622,-.411;5.5925,-2.9033,-.1302;7.2634,-1.1213,-.5667;-1.6456,2.0835,.4665; 0.6170579 0.1316833 0.1132151 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= 633 633 633 633 633 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= 1.45D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 9.65D-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= 634 634 634 634 634 MxSgAt= 44 MxSgA2= 44. 1 -6.85814184e-01 1.93181670e+00 8.11607005e-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 0.004666564 -0.000204667 0.003753035 0.001585169 0.004262092 -0.007621397 0.001761268 -0.000764817 -0.001728711 0.002004725 -0.003934462 -0.001812868 -0.002566458 0.003939495 0.002193080 -0.007331743 -0.002160385 0.004093066 -0.004529291 -0.000842488 -0.004530328 0.005683268 -0.006350969 -0.002282529 0.002507947 -0.004401832 -0.002899057 -0.001865061 0.004294471 0.002824698 -0.004235728 0.000519734 -0.003020049 -0.002596744 0.004077478 0.002241492 0.001132847 -0.003183677 0.001032651 0.004898869 -0.000541247 0.003113464 0.003537830 0.001486690 0.003858611 -0.002442596 0.002155065 -0.000414929 0.002735883 0.001825561 0.003782705 0.003459592 -0.004742745 0.001127094 -0.002330050 0.005611539 0.000750716 0.000963759 -0.004861830 -0.001525424 -0.003565675 0.003180770 -0.002053338 -0.003216411 -0.001683329 -0.004373102 -0.000434119 -0.000569513 0.000604102 0.000340023 -0.000197476 0.000596804 0.000294835 0.000685144 -0.000139013 0.000740756 -0.000830240 0.000839133 -0.000473233 -0.000545829 -0.000399986 -0.000540324 -0.000945221 0.001254320 0.001255856 0.001113283 0.000164217 -0.000988766 0.000259515 -0.000959627 -0.000160439 -0.000682730 -0.000417538 -0.000251253 0.000946592 0.000737270 -0.001324481 0.000439954 -0.000610075 -0.000856224 0.000879464 0.000345309 0.000419602 -0.000057676 -0.000045147 0.001428420 -0.000295290 0.000516746 0.000756288 0.000636630 0.001193903 0.000017249 0.000823929 -0.000021542 0.000710353 -0.000401200 0.000548283 -0.000066606 0.001035444 0.000581925 0.000177897 -0.001430634 -0.000556372 -0.001105712 0.000906343 -0.000629273 -0.000880796 -0.000463364 -0.001182250 0.000682708 0.001012429 0.001069930 0.007621397 0.002451228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -868.271520906468 -868.271525217221 -0.000004310754 -868.271525247776 -0.000000030554 -868.271525263712 -0.000000015936 -868.271525267063 -0.000000003351 -868.271525267390 -0.000000000327 -868.271525267340 0.000000000050 -868.271525267308 0.000000000031 -868.271525267 8 8.642341396658e+02 -5.267615011241e+03 1.898145166646e+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) PT72243S 2024-10-30T17:53:17.000 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 0.020746 -0.974559 0.595273 0.289623 0.346304 -1.045538 -0.114319 -0.268619 -0.376111 -0.220096 -0.264645 0.064675 0.186542 -0.278428 -0.328099 0.017026 1.080722 -0.489741 0.048345 -0.516740 -0.426691 -0.155649 0.227325 0.223016 0.231319 0.226403 0.138029 0.199784 0.193127 0.204272 0.138273 0.145189 0.147049 0.143633 0.139381 0.145115 0.152093 0.136402 0.122256 0.126378 0.143844 0.144772 0.148943 0.333374 1.00000 -14.57890 -10.37135 -10.37130 -10.37114 -10.31793 -10.31441 -10.31345 -10.30624 -10.30530 -10.30476 -10.30145 -10.29616 -10.29615 -10.29357 -10.29323 -10.29135 -10.28807 -10.28127 -10.28112 -10.27537 -10.27458 -10.27339 -1.15406 -1.00437 -0.97133 -0.95229 -0.93971 -0.92320 -0.88750 -0.87550 -0.86635 -0.85516 -0.85149 -0.83117 -0.80141 -0.74907 -0.74089 -0.73262 -0.72721 -0.70919 -0.69195 -0.67968 -0.66037 -0.65268 -0.63843 -0.62893 -0.61995 -0.61898 -0.58868 -0.58552 -0.57620 -0.56844 -0.56330 -0.56143 -0.55141 -0.55002 -0.54347 -0.53902 -0.53400 -0.52511 -0.52385 -0.52012 -0.51310 -0.49557 -0.49290 -0.48487 -0.46215 -0.45767 -0.45481 -0.45042 -0.44578 -0.42246 -0.41077 -0.36997 -0.35877 -0.34535 -0.34319 -0.17590 -0.17194 -0.14090 -0.13310 -0.11734 -0.11434 -0.10532 -0.09764 -0.09436 -0.08056 -0.07815 -0.07748 -0.07238 -0.06866 -0.06746 -0.06105 -0.05694 -0.05394 -0.04872 -0.04512 -0.04010 -0.03746 -0.03603 -0.03231 -0.03058 -0.02687 -0.02346 -0.01899 -0.01643 -0.01124 -0.01054 -0.00503 -0.00338 -0.00143 0.00064 0.00350 0.00754 0.01461 0.01478 0.01795 0.02114 0.02435 0.02884 0.02965 0.03537 0.03630 0.04135 0.04363 0.04524 0.04703 0.05155 0.05522 0.05621 0.05759 0.06178 0.06629 0.06803 0.06992 0.07262 0.07474 0.07926 0.08206 0.08388 0.08802 0.08997 0.09279 0.09376 0.09493 0.09930 0.10252 0.10410 0.10530 0.10859 0.11054 0.11373 0.11547 0.11767 0.11891 0.12144 0.12391 0.12658 0.12926 0.13020 0.13271 0.13396 0.13774 0.14042 0.14445 0.14711 0.14968 0.15013 0.15429 0.15753 0.16168 0.16243 0.16542 0.16648 0.16962 0.17101 0.17287 0.18018 0.18277 0.18600 0.18776 0.19206 0.19508 0.19564 0.20036 0.20066 0.20647 0.20928 0.21228 0.21590 0.21956 0.22164 0.22395 0.23203 0.23552 0.23787 0.24025 0.24356 0.24603 0.25835 0.26101 0.26516 0.27123 0.27467 0.28457 0.29597 0.30524 0.30760 0.31814 0.34355 0.35265 0.35868 0.36226 0.37057 0.37737 0.37981 0.39917 0.40655 0.41133 0.41782 0.42807 0.43146 0.43424 0.43962 0.44178 0.44355 0.44655 0.45191 0.45377 0.45494 0.46175 0.46231 0.46478 0.46892 0.47659 0.48420 0.48623 0.49211 0.49750 0.50128 0.50456 0.51122 0.51645 0.51814 0.52370 0.52644 0.53456 0.53541 0.54132 0.54806 0.55314 0.55328 0.56330 0.56544 0.57017 0.57485 0.57888 0.58136 0.58534 0.58994 0.59228 0.59583 0.60129 0.60621 0.61187 0.61572 0.61873 0.62006 0.62455 0.62725 0.63120 0.63531 0.64029 0.64672 0.65370 0.65954 0.66391 0.66930 0.67456 0.67980 0.68807 0.69822 0.69977 0.71277 0.71945 0.72644 0.73788 0.74131 0.74572 0.74874 0.75149 0.75681 0.76733 0.77080 0.77741 0.77923 0.78543 0.79213 0.79674 0.80349 0.80939 0.81412 0.81927 0.82388 0.83923 0.84393 0.85342 0.86133 0.87622 0.88110 0.88501 0.89447 0.89643 0.89848 0.91385 0.91729 0.93349 0.93501 0.94109 0.94866 0.96444 0.97145 0.98014 0.98344 0.98698 0.99442 1.00206 1.00602 1.01321 1.02560 1.02838 1.03794 1.04091 1.05848 1.06719 1.07460 1.09790 1.10679 1.14370 1.15552 1.20155 1.21767 1.23389 1.25786 1.26399 1.28610 1.29348 1.31641 1.32420 1.34849 1.36141 1.36201 1.36754 1.37902 1.39134 1.39405 1.39439 1.39932 1.39991 1.40621 1.41253 1.41660 1.42470 1.42915 1.43933 1.44905 1.45078 1.45868 1.46152 1.46844 1.47213 1.47460 1.48060 1.48387 1.49768 1.50533 1.50658 1.51341 1.52665 1.53906 1.55005 1.55752 1.56188 1.56612 1.57346 1.58174 1.59272 1.60424 1.61279 1.61692 1.63018 1.63757 1.63971 1.64185 1.64950 1.65881 1.66308 1.66716 1.67457 1.67921 1.68764 1.69672 1.70287 1.71097 1.72871 1.73196 1.74408 1.76261 1.76409 1.77381 1.78604 1.79112 1.80017 1.80297 1.81050 1.81200 1.81671 1.83185 1.83522 1.84143 1.84720 1.85569 1.86085 1.86496 1.86879 1.87033 1.88505 1.88787 1.89028 1.89591 1.90925 1.92440 1.92903 1.93858 1.94741 1.97179 1.97903 1.98515 2.00275 2.01315 2.03135 2.04006 2.04822 2.06099 2.07319 2.08248 2.08750 2.09212 2.11154 2.11596 2.12650 2.15196 2.15335 2.17721 2.21363 2.22439 2.23412 2.25384 2.27006 2.27058 2.28278 2.29236 2.29883 2.30537 2.31263 2.31888 2.32317 2.33345 2.34444 2.35028 2.35878 2.37583 2.37825 2.40141 2.42192 2.43305 2.44356 2.45061 2.46730 2.49860 2.50852 2.52609 2.53404 2.54233 2.54978 2.56338 2.57399 2.57917 2.58345 2.59165 2.60241 2.60327 2.60653 2.61139 2.61756 2.62358 2.62815 2.63324 2.63954 2.65117 2.66025 2.66125 2.66736 2.67095 2.67505 2.68244 2.68809 2.69521 2.69874 2.70533 2.70910 2.71373 2.71738 2.72776 2.74456 2.74906 2.75017 2.75842 2.77912 2.79194 2.80824 2.81603 2.82334 2.83734 2.84134 2.84315 2.85218 2.87300 2.87830 2.90094 2.91380 2.94804 2.97385 2.98769 2.98855 3.01565 3.03465 3.09701 3.09978 3.11204 3.12782 3.14786 3.18098 3.22067 3.23879 3.25585 3.27474 3.28389 3.28980 3.30724 3.32138 3.35441 3.38013 3.40298 3.41013 3.43000 3.43854 3.46119 3.47147 3.48311 3.51978 3.52380 3.57463 3.59356 3.63239 3.64704 3.68205 3.69518 3.71835 3.81221 3.90657 3.92584 3.93265 3.94520 3.94882 4.01671 4.05476 4.07155 4.10219 4.12824 4.19275 4.29656 4.42222 4.48517 4.54307 4.58308 4.71198 4.72471 4.74625 23.43981 23.49728 23.68843 23.70807 23.73488 23.76913 23.77906 23.80818 23.84990 23.85089 23.85653 23.86226 23.89132 23.96044 23.99542 24.00591 24.00669 24.07220 24.08072 24.09494 24.10880 35.31172 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 0.005139 -0.840512 0.518457 0.269547 0.283199 -1.052365 -0.148381 -0.264215 -0.389536 -0.201334 -0.248212 0.076893 0.069025 -0.259635 -0.322868 0.124222 1.001221 -0.362968 0.094450 -0.617189 -0.419663 -0.130212 0.221062 0.221152 0.230008 0.225919 0.147550 0.199762 0.191868 0.202705 0.138663 0.146545 0.148436 0.145027 0.138815 0.146709 0.153515 0.141938 0.120584 0.127617 0.145113 0.146425 0.150569 0.324959 1.00000 -7.04321097e-01 2.00634492e+00 6.21564753e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7902 5.0996 0.1580 5.4070 -71.9448 -89.4646 -131.3697 -4.0004 -6.5411 -2.7215 25.6482 8.1284 -33.7767 -4.0004 -6.5411 -2.7215 27.5412 45.9517 -0.7361 -13.5517 -19.4923 3.2327 -9.6900 18.1362 1.8806 13.8921 -7745.4888 -1733.2767 -431.9235 -96.3884 -362.1300 -14.4014 -27.7242 -2.0162 -4.8350 -1748.3026 -1912.5286 -421.0726 -50.3165 -22.4658 -5.4404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -868.2715253 8.471E-9 8.027E-6 4.0533397,2.2101151,-6.2634547,-2.9374143,17.8956618,13.8857895 C01 [X(C21H22N1)] 1.6914758 -1.1140413 0.6505175 -0.000028150 -0.000031076 0.000036478 -0.000009557 0.000046554 -0.000029801 0.000017155 -0.000005776 0.000000523 0.000001919 0.000003706 -0.000003987 -0.000003046 0.000000610 0.000006127 0.000018848 -0.000000906 -0.000001514 -0.000005592 0.000007640 0.000001363 0.000009617 0.000000724 -0.000005424 -0.000010092 0.000002744 0.000000743 0.000006351 -0.000003622 -0.000001183 0.000000243 -0.000006458 0.000000154 -0.000001713 -0.000005120 -0.000005315 -0.000005127 0.000010805 -0.000003698 -0.000002329 0.000004403 0.000001657 0.000002653 -0.000003638 -0.000003221 -0.000001955 -0.000011156 -0.000004254 0.000001220 -0.000000611 0.000000518 -0.000004294 0.000008061 -0.000000613 0.000002762 -0.000004132 -0.000002697 0.000000457 0.000003951 0.000001781 0.000000035 -0.000002780 -0.000001375 0.000001594 0.000003775 0.000003845 -0.000000652 -0.000001358 0.000002185 -0.000002371 -0.000008530 0.000005237 0.000000390 -0.000004481 -0.000000517 0.000000742 0.000002406 0.000003186 -0.000000099 -0.000000065 0.000001508 0.000002242 -0.000003036 -0.000006646 -0.000002254 -0.000001819 0.000004448 0.000004388 0.000003918 0.000002513 -0.000000139 -0.000000674 0.000001890 -0.000001906 -0.000002460 0.000001297 0.000001014 0.000001235 0.000002237 0.000001735 -0.000001484 0.000002301 0.000000503 0.000000531 0.000000785 -0.000001004 0.000000109 -0.000001834 -0.000002321 -0.000001216 0.000000136 0.000001234 -0.000001064 0.000000391 -0.000000170 -0.000000388 -0.000000501 -0.000000206 -0.000002126 0.000000473 -0.000000580 0.000001804 -0.000000450 0.000000676 -0.000001878 0.000000276 0.000001079 0.000000466 0.000000583 0.000006699 0.000002413 -0.000009604 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:1.6978,-1.1365,.6415;1.7256,.0189,-.3639;1.112,1.2615,.212;1.7346,1.9301,1.3141;1.0596,3.0501,1.8994;.2685,-1.5925,1.0035;-.0754,1.7364,-.3051;2.5669,-2.2709,.1955;2.9922,1.5477,1.8586;-.1671,3.4943,1.3401;-.7147,2.8658,.2492;1.6409,3.7041,3.0166;-.4659,-2.1957,-.1431;3.5306,2.2076,2.9405;2.8433,3.288,3.5351;-1.5465,-1.608,-.684;-2.3892,-2.0964,-1.774;-2.1798,-3.3302,-2.4159;-3.4564,-1.2903,-2.2037;-3.0079,-3.7353,-3.4533;-4.2862,-1.6967,-3.2443;-4.063,-2.9198,-3.8721;1.1841,-.3334,-1.2405;2.775,.1536,-.6319;-.2319,-.7035,1.3862;.4072,-2.2983,1.8268;-.5279,1.2346,-1.1534;2.5064,-3.0777,.9249;3.5945,-1.9192,.1144;2.2194,-2.6177,-.7753;3.5824,.7653,1.3904;-.6631,4.3497,1.7851;-1.6407,3.2242,-.1836;1.1201,4.5491,3.4532;-.1312,-3.1675,-.49;4.4975,1.9094,3.3286;3.2771,3.7972,4.3871;-1.8541,-.6501,-.2684;-1.3731,-3.9822,-2.1017;-3.6384,-.3393,-1.7134;-2.8375,-4.6897,-3.9373;-5.1057,-1.063,-3.5615;-4.708,-3.2415,-4.6812;2.0914,-.764,1.5106; Gaussian 16 GINC-HAMILTON20 APULGAR Optimization naftifine CONF29 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:1.6978,-1.1365,.6415;1.7256,.0189,-.3639;1.112,1.2615,.212;1.7346,1.9301,1.3141;1.0596,3.0501,1.8994;.2685,-1.5925,1.0035;-.0754,1.7364,-.3051;2.5669,-2.2709,.1955;2.9922,1.5477,1.8586;-.1671,3.4943,1.3401;-.7147,2.8658,.2492;1.6409,3.7041,3.0166;-.4659,-2.1957,-.1431;3.5306,2.2076,2.9405;2.8433,3.288,3.5351;-1.5465,-1.608,-.684;-2.3892,-2.0964,-1.774;-2.1798,-3.3302,-2.4159;-3.4564,-1.2903,-2.2037;-3.0079,-3.7353,-3.4533;-4.2862,-1.6967,-3.2443;-4.063,-2.9198,-3.8721;1.1841,-.3334,-1.2405;2.775,.1536,-.6319;-.2319,-.7035,1.3862;.4072,-2.2983,1.8268;-.5279,1.2346,-1.1534;2.5064,-3.0777,.9249;3.5945,-1.9192,.1144;2.2194,-2.6177,-.7753;3.5824,.7653,1.3904;-.6631,4.3497,1.7851;-1.6407,3.2242,-.1836;1.1201,4.5491,3.4532;-.1312,-3.1675,-.49;4.4975,1.9094,3.3286;3.2771,3.7972,4.3871;-1.8541,-.6501,-.2684;-1.3731,-3.9822,-2.1017;-3.6384,-.3393,-1.7134;-2.8375,-4.6897,-3.9373;-5.1057,-1.063,-3.5615;-4.708,-3.2415,-4.6812;2.0914,-.764,1.5106; Optimization naftifine CONF29 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 1.5319 1.5433 1.497 1.0242 1.5008 1.0889 1.0915 1.4315 1.3795 1.4327 1.4228 1.4195 1.419 1.4893 1.0895 1.0933 1.4113 1.0844 1.0893 1.0892 1.0879 1.3769 1.0861 1.3729 1.0844 1.0831 1.374 1.0843 1.3437 1.0848 1.4118 1.0837 1.0832 1.4618 1.0886 1.4064 1.4048 1.3878 1.0838 1.3916 1.0853 1.3978 1.0836 1.3928 1.0834 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 43 113.1738 111.4376 106.0001 112.5624 105.3265 107.7781 111.421 105.9824 105.7615 111.9331 112.6541 108.6856 120.2894 119.5407 120.1484 118.3427 123.6088 118.0479 119.3902 119.2697 121.3346 113.3161 105.4668 104.4665 111.9883 112.3849 108.6975 121.2092 119.5477 119.2431 109.2418 108.9805 108.7835 109.9595 110.1007 109.7479 121.163 120.5967 118.1305 120.9698 118.7105 120.317 119.8514 119.6795 120.4659 121.0677 118.6451 120.2857 121.9611 117.1859 120.7449 120.4894 119.8886 119.612 119.9221 120.3298 119.7373 128.143 117.2866 114.5691 123.2033 118.312 118.4841 120.5572 120.411 119.0301 120.9375 119.4775 119.5844 120.2702 119.8105 119.9188 119.8666 119.9433 120.1897 119.8837 119.989 120.1268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 64.5489 -57.439 -172.7236 -167.3927 70.6194 -44.6653 -50.4026 -172.3904 72.3249 65.7592 -57.0806 -171.5934 -61.7126 175.4477 60.9349 -178.8871 58.2731 -56.2397 -178.9626 60.8786 -58.7508 -50.5768 -170.7356 69.6351 65.1325 -55.0263 -174.6557 65.8132 -112.5083 -175.7084 5.97 -52.8674 128.811 -175.1333 5.1588 3.178 -176.5299 177.066 -2.9505 -1.258 178.7255 -2.5874 178.2499 177.1369 -2.0257 -178.4672 5.4138 1.8241 -174.2949 0.067 -179.338 179.2118 -0.1932 0.609 -179.8453 -178.5368 1.0088 -113.5784 70.1772 5.5789 -170.6656 128.2761 -47.9683 -1.3377 179.315 178.6787 -0.6686 -0.1695 -179.0161 176.0424 -2.8042 1.9218 -178.7361 -178.6827 0.6594 1.0807 179.8856 -178.4575 0.3474 -177.8627 1.6918 -1.7498 177.8046 -1.3178 179.8701 177.5319 -1.2801 1.4136 -178.3176 -178.151 2.1177 -179.4706 1.006 0.2602 -179.2632 179.4628 -0.8337 -0.2813 179.4221 -0.0599 -179.8014 179.4701 -0.2715 0.1006 179.8967 -179.6025 0.1935 -0.1265 -179.87 179.6148 -0.1287 0.1061 179.8493 -179.6895 0.0537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00220 0.00290 0.00361 0.00533 0.00905 0.01324 0.01447 0.01478 0.01538 0.01620 0.01670 0.01686 0.01768 0.01815 0.02011 0.02187 0.02221 0.02295 0.02306 0.02401 0.02469 0.02484 0.02492 0.02577 0.02649 0.02718 0.02736 0.02746 0.02779 0.02803 0.02829 0.02983 0.03842 0.04298 0.04482 0.04529 0.04595 0.04797 0.04853 0.04960 0.06126 0.07446 0.07983 0.11150 0.11251 0.11383 0.11478 0.11804 0.11939 0.11966 0.12260 0.12343 0.12359 0.12467 0.12665 0.12725 0.13040 0.13163 0.13471 0.13840 0.15913 0.16834 0.17370 0.18136 0.18223 0.18343 0.18802 0.18983 0.19237 0.19401 0.19590 0.19833 0.19894 0.20113 0.20858 0.22327 0.23131 0.23393 0.23874 0.25901 0.26986 0.27584 0.28754 0.29096 0.31393 0.32791 0.33289 0.33662 0.33914 0.34392 0.34426 0.34567 0.34618 0.34766 0.35074 0.35267 0.35310 0.35362 0.35448 0.35568 0.35708 0.35716 0.35766 0.35782 0.35901 0.35924 0.35951 0.36275 0.36479 0.37718 0.39551 0.39724 0.41251 0.41493 0.42291 0.42988 0.45476 0.45735 0.46212 0.48099 0.48450 0.49711 0.50425 0.50600 0.58616 Angle between quadratic step and forces= 74.34 degrees. 1 2 0.00043197 0.00000011 0.00000008 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 2.89491 2.91649 2.82885 1.93539 2.83602 2.05768 2.06264 2.70509 2.60686 2.70748 2.68869 2.68242 2.68155 2.81432 2.05889 2.06604 2.66688 2.04926 2.05839 2.05821 2.05585 2.60202 2.05242 2.59448 2.04913 2.04679 2.59642 2.04910 2.53926 2.04996 2.66794 2.04793 2.04687 2.76243 2.05708 2.65776 2.65462 2.62255 2.04803 2.62978 2.05091 2.64138 2.04771 2.63200 2.04740 2.04765 1.97526 1.94495 1.85005 1.96458 1.83829 1.88108 1.94466 1.84974 1.84589 1.95360 1.96619 1.89692 2.09945 2.08638 2.09699 2.06547 2.15738 2.06032 2.08375 2.08165 2.11769 1.97774 1.84074 1.82328 1.95456 1.96149 1.89713 2.11550 2.08650 2.08119 1.90663 1.90207 1.89863 1.91916 1.92162 1.91546 2.11469 2.10481 2.06177 2.11132 2.07189 2.09993 2.09180 2.08880 2.10253 2.11303 2.07075 2.09938 2.12862 2.04528 2.10740 2.10294 2.09245 2.08762 2.09304 2.10015 2.08981 2.23652 2.04704 1.99961 2.15030 2.06493 2.06794 2.10412 2.10157 2.07747 2.11076 2.08528 2.08714 2.09911 2.09109 2.09298 2.09207 2.09341 2.09771 2.09236 2.09420 2.09661 1.12659 -1.00250 -3.01460 -2.92155 1.23254 -0.77956 -0.87969 -3.00878 1.26231 1.14771 -0.99624 -2.99487 -1.07709 3.06214 1.06351 -3.12217 1.01706 -0.98157 -3.12349 1.06253 -1.02539 -0.88273 -2.97990 1.21536 1.13678 -0.96039 -3.04832 1.14866 -1.96364 -3.06669 0.10420 -0.92271 2.24818 -3.05665 0.09004 0.05547 -3.08103 3.09038 -0.05150 -0.02196 3.11935 -0.04516 3.11105 3.09162 -0.03536 -3.11484 0.09449 0.03184 -3.04202 0.00117 -3.13004 3.12784 -0.00337 0.01063 -3.13889 -3.11606 0.01761 -1.98232 1.22482 0.09737 -2.97868 2.23884 -0.83721 -0.02335 3.12964 3.11853 -0.01167 -0.00296 -3.12442 3.07252 -0.04894 0.03354 -3.11953 -3.11860 0.01151 0.01886 3.13960 -3.11467 0.00606 -3.10429 0.02953 -0.03054 3.10328 -0.02300 3.13933 3.09852 -0.02234 0.02467 -3.11223 -3.10932 0.03696 -3.13235 0.01756 0.00454 -3.12873 3.13222 -0.01455 -0.00491 3.13151 -0.00104 -3.13813 3.13234 -0.00474 0.00176 3.13979 -3.13466 0.00338 -0.00221 -3.13932 3.13487 -0.00225 0.00185 3.13896 -3.13617 0.00094 0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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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 0.00000 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 0.00026 -0.00017 0.00004 -0.00001 -0.00008 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 -0.00003 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00011 -0.00008 0.00009 0.00010 -0.00003 0.00001 -0.00006 -0.00015 0.00004 0.00010 0.00005 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00003 0.00005 -0.00005 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00006 -0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00006 0.00010 0.00012 0.00011 0.00015 -0.00002 -0.00003 0.00001 -0.00022 -0.00016 -0.00014 -0.00016 -0.00010 -0.00008 -0.00024 -0.00018 -0.00016 0.00084 0.00085 0.00084 0.00086 0.00087 0.00086 0.00102 0.00103 0.00102 -0.00011 -0.00003 -0.00016 -0.00008 0.00001 0.00009 0.00009 0.00001 0.00001 -0.00007 -0.00007 -0.00003 0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00006 0.00001 0.00002 -0.00007 -0.00007 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00009 -0.00020 -0.00010 -0.00022 -0.00017 -0.00028 -0.00001 -0.00002 -0.00005 -0.00006 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00001 0.00004 0.00006 -0.00002 0.00002 -0.00003 0.00001 -0.00014 0.00001 -0.00003 0.00012 0.00001 -0.00003 0.00002 -0.00002 0.00072 0.00078 0.00058 0.00063 0.00011 0.00018 0.00005 0.00013 -0.00012 -0.00011 -0.00007 -0.00006 -0.00000 0.00002 -0.00007 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00006 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00026 -0.00017 0.00004 -0.00001 -0.00008 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 -0.00003 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00011 -0.00008 0.00009 0.00010 -0.00003 0.00001 -0.00006 -0.00015 0.00004 0.00010 0.00005 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00003 0.00005 -0.00005 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00006 -0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00006 0.00010 0.00012 0.00011 0.00015 -0.00002 -0.00003 0.00001 -0.00022 -0.00016 -0.00014 -0.00016 -0.00010 -0.00008 -0.00024 -0.00018 -0.00016 0.00084 0.00085 0.00084 0.00086 0.00087 0.00086 0.00102 0.00103 0.00102 -0.00011 -0.00003 -0.00016 -0.00008 0.00001 0.00009 0.00009 0.00001 0.00001 -0.00007 -0.00007 -0.00003 0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00006 0.00001 0.00002 -0.00007 -0.00007 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00009 -0.00020 -0.00010 -0.00022 -0.00017 -0.00028 -0.00001 -0.00002 -0.00005 -0.00006 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00001 0.00004 0.00006 -0.00002 0.00002 -0.00003 0.00001 -0.00014 0.00001 -0.00003 0.00012 0.00001 -0.00003 0.00002 -0.00002 0.00072 0.00078 0.00058 0.00063 0.00011 0.00018 0.00005 0.00013 -0.00012 -0.00011 -0.00007 -0.00006 -0.00000 0.00002 -0.00007 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00006 -0.00003 0.00002 -0.00001 0.00003 0.00000 2.89517 2.91632 2.82889 1.93538 2.83595 2.05767 2.06262 2.70507 2.60687 2.70748 2.68867 2.68240 2.68153 2.81434 2.05889 2.06605 2.66686 2.04926 2.05838 2.05820 2.05584 2.60202 2.05243 2.59448 2.04912 2.04678 2.59641 2.04910 2.53924 2.04997 2.66792 2.04793 2.04686 2.76242 2.05708 2.65774 2.65461 2.62254 2.04803 2.62978 2.05091 2.64136 2.04771 2.63198 2.04739 2.04765 1.97528 1.94484 1.84997 1.96468 1.83840 1.88105 1.94467 1.84968 1.84574 1.95364 1.96629 1.89697 2.09949 2.08635 2.09698 2.06548 2.15737 2.06032 2.08374 2.08164 2.11770 1.97771 1.84078 1.82333 1.95452 1.96154 1.89708 2.11550 2.08649 2.08119 1.90669 1.90205 1.89863 1.91913 1.92159 1.91548 2.11470 2.10482 2.06175 2.11133 2.07189 2.09991 2.09180 2.08882 2.10251 2.11304 2.07076 2.09936 2.12863 2.04526 2.10742 2.10293 2.09244 2.08764 2.09303 2.10014 2.08983 2.23655 2.04701 1.99960 2.15031 2.06493 2.06793 2.10412 2.10157 2.07747 2.11077 2.08527 2.08714 2.09912 2.09109 2.09297 2.09206 2.09342 2.09770 2.09237 2.09420 2.09661 1.12666 -1.00244 -3.01450 -2.92143 1.23265 -0.77940 -0.87971 -3.00881 1.26232 1.14750 -0.99640 -2.99501 -1.07725 3.06203 1.06343 -3.12241 1.01687 -0.98173 -3.12265 1.06338 -1.02455 -0.88187 -2.97903 1.21622 1.13779 -0.95936 -3.04730 1.14855 -1.96367 -3.06685 0.10412 -0.92270 2.24827 -3.05656 0.09004 0.05548 -3.08110 3.09032 -0.05153 -0.02195 3.11939 -0.04518 3.11103 3.09167 -0.03530 -3.11483 0.09450 0.03176 -3.04208 0.00119 -3.13006 3.12785 -0.00340 0.01062 -3.13890 -3.11606 0.01761 -1.98241 1.22462 0.09727 -2.97889 2.23867 -0.83749 -0.02336 3.12961 3.11849 -0.01173 -0.00292 -3.12439 3.07255 -0.04892 0.03354 -3.11953 -3.11856 0.01157 0.01884 3.13962 -3.11470 0.00607 -3.10443 0.02954 -0.03057 3.10340 -0.02299 3.13930 3.09854 -0.02236 0.02540 -3.11145 -3.10875 0.03759 -3.13224 0.01774 0.00460 -3.12861 3.13209 -0.01466 -0.00498 3.13145 -0.00105 -3.13810 3.13227 -0.00479 0.00179 3.13981 -3.13463 0.00339 -0.00224 -3.13933 3.13481 -0.00228 0.00187 3.13895 -3.13614 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000004 0.001775 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.715264e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 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 1.5319 1.5433 1.497 1.0242 1.5008 1.0889 1.0915 1.4315 1.3795 1.4327 1.4228 1.4195 1.419 1.4893 1.0895 1.0933 1.4113 1.0844 1.0893 1.0892 1.0879 1.3769 1.0861 1.3729 1.0844 1.0831 1.374 1.0843 1.3437 1.0848 1.4118 1.0837 1.0832 1.4618 1.0886 1.4064 1.4048 1.3878 1.0838 1.3916 1.0853 1.3978 1.0836 1.3928 1.0834 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 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 43 113.1738 111.4376 106.0001 112.5624 105.3265 107.7781 111.421 105.9824 105.7615 111.9331 112.6541 108.6856 120.2894 119.5407 120.1484 118.3427 123.6088 118.0479 119.3902 119.2697 121.3346 113.3161 105.4668 104.4665 111.9883 112.3849 108.6975 121.2092 119.5477 119.2431 109.2418 108.9805 108.7835 109.9595 110.1007 109.7479 121.163 120.5967 118.1305 120.9698 118.7105 120.317 119.8514 119.6795 120.4659 121.0677 118.6451 120.2857 121.9611 117.1859 120.7449 120.4894 119.8886 119.612 119.9221 120.3298 119.7373 128.143 117.2866 114.5691 123.2033 118.312 118.4841 120.5572 120.411 119.0301 120.9375 119.4775 119.5844 120.2702 119.8105 119.9188 119.8666 119.9433 120.1897 119.8837 119.989 120.1268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 64.5489 -57.439 -172.7236 -167.3927 70.6194 -44.6653 -50.4026 -172.3904 72.3249 65.7592 -57.0806 -171.5934 -61.7126 175.4477 60.9349 -178.8871 58.2731 -56.2397 -178.9626 60.8786 -58.7508 -50.5768 -170.7356 69.6351 65.1325 -55.0263 -174.6557 65.8132 -112.5083 -175.7084 5.97 -52.8674 128.811 -175.1333 5.1588 3.178 -176.5299 177.066 -2.9505 -1.258 178.7255 -2.5874 178.2499 177.1369 -2.0257 -178.4672 5.4138 1.8241 -174.2949 0.067 -179.338 179.2118 -0.1932 0.609 -179.8453 -178.5368 1.0088 -113.5784 70.1772 5.5789 -170.6656 128.2761 -47.9683 -1.3377 179.315 178.6787 -0.6686 -0.1695 -179.0161 176.0424 -2.8042 1.9218 -178.7361 -178.6827 0.6594 1.0807 179.8856 -178.4575 0.3474 -177.8627 1.6918 -1.7498 177.8046 -1.3178 179.8701 177.5319 -1.2801 1.4136 -178.3176 -178.151 2.1177 -179.4706 1.006 0.2602 -179.2632 179.4628 -0.8337 -0.2813 179.4221 -0.0599 -179.8014 179.4701 -0.2715 0.1006 179.8967 -179.6025 0.1935 -0.1265 -179.87 179.6148 -0.1287 0.1061 179.8493 -179.6895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 968 638 77 77 1637.0083723734 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 -0.0441927112 0.000000 1.531918 0.000000 2.505664 1.500758 0.000000 3.139741 2.543314 1.431471 0.000000 4.417907 3.841176 2.459508 1.432739 0.000000 1.543340 2.566994 3.079470 3.828094 4.793963 0.000000 3.506322 2.489324 1.379488 2.436319 2.806144 3.593324 0.000000 1.496965 2.502792 3.820319 4.426304 5.786921 2.528972 4.826036 0.000000 3.218961 2.980106 2.515581 1.422794 2.448288 4.243857 3.758697 4.186657 0.000000 5.040894 4.308604 2.809595 2.462473 1.419473 5.116460 2.409452 6.482435 3.746919 0.000000 4.689701 3.799457 2.431492 2.829989 2.430140 4.627304 1.411254 6.095706 4.250790 1.372941 0.000000 5.392228 5.001567 3.756511 2.460563 1.419014 5.830070 4.225119 6.672068 2.795940 2.474564 3.729643 0.000000 2.533638 3.123457 3.816855 4.897738 5.832471 1.489275 3.954733 3.052595 5.475250 5.887710 5.082776 7.016409 0.000000 4.452840 4.355201 3.766843 2.438817 2.810598 5.369722 4.874391 5.340481 1.376929 4.229619 5.069441 2.411682 6.698506 0.000000 5.409412 5.209506 4.259917 2.829515 2.431797 6.071055 5.066975 6.490823 2.421117 3.731373 4.861611 1.373964 7.385883 1.411814 0.000000 3.536256 3.668244 4.013105 5.222678 5.929947 2.478331 3.673239 4.258290 6.084679 5.659812 4.645206 7.216142 1.343717 7.312538 7.812974 0.000000 4.843575 4.836783 5.242032 6.538748 7.202481 3.877133 4.711857 5.335954 7.445484 6.774357 5.614371 8.534530 2.523659 8.706082 9.195575 1.461817 0.000000 5.403374 5.538896 6.231077 7.543638 8.356125 4.550459 5.878265 5.520246 8.295494 8.045655 6.902163 9.674285 3.064383 9.589986 10.219963 2.523224 1.406427 0.000000 5.889391 5.652564 5.763491 7.049257 7.487924 4.924655 4.918949 6.557258 8.132696 6.802220 5.550356 8.841817 3.742819 9.355005 9.673724 2.461322 1.404762 2.415755 0.000000 6.757598 6.785572 7.441543 8.792949 9.551875 5.932106 6.960556 6.821779 9.598300 9.127641 7.908323 10.900260 4.448561 10.906466 11.506590 3.785524 2.426648 1.387793 2.782219 0.000000 7.156960 6.883415 7.059619 8.377512 8.807273 6.228959 6.177002 7.689397 9.462607 8.057936 6.765830 10.173401 4.945797 10.705042 11.028954 3.750858 2.433105 2.791275 1.391621 2.415269 0.000000 7.532616 7.379092 7.806697 9.166806 9.756627 6.655494 7.092519 7.805276 10.127952 9.137052 7.852969 11.129458 5.231548 11.417748 11.878599 4.268227 2.807400 2.415639 2.409750 1.397756 1.392792 0.000000 2.109739 1.088875 2.158403 3.457190 4.617649 2.731154 2.597131 2.779968 4.051147 4.809989 4.007425 5.884936 2.719424 5.426165 6.218826 3.064452 4.020151 4.656037 4.835046 5.834593 5.983169 6.414610 0.000000 2.108683 1.091502 2.169221 2.832941 4.211965 3.464995 3.276772 2.570235 2.862390 4.868809 4.506793 5.215760 4.032636 4.189533 5.214761 4.667126 5.747738 6.314282 6.586809 7.518369 7.753028 8.167215 1.771599 0.000000 2.113241 2.723291 2.654413 3.287554 4.002621 1.089518 2.972882 3.421606 3.960527 4.198559 3.777024 5.058915 2.149428 5.004673 5.477846 2.613810 4.072022 5.014999 4.860971 6.349718 6.234205 6.873090 3.006888 3.721419 0.000000 2.102440 3.450633 3.971982 4.461421 5.388570 1.093303 4.588785 2.706640 4.634103 5.841344 5.515072 6.242343 2.157174 5.594578 6.329289 3.255408 4.563659 5.075297 5.673508 6.450421 6.935870 7.269614 3.724634 4.202834 1.773717 0.000000 3.714551 2.679427 2.134107 3.419206 3.890488 3.643980 1.084424 4.866798 4.643398 3.384319 2.159366 5.309479 3.576510 5.846188 6.128901 3.055887 3.865928 5.015997 4.006771 6.011639 5.204748 6.094865 2.323172 3.514269 3.208284 4.715655 0.000000 2.121816 3.443766 4.613146 5.081828 6.371269 2.687093 5.599463 1.089253 4.743591 7.107108 6.793936 7.149626 3.279245 5.748573 6.888321 4.601602 5.675760 5.760716 6.966919 7.071697 8.088813 8.135955 3.737450 3.596772 3.653476 2.414037 5.667627 0.000000 2.118431 2.734601 4.036003 4.440221 5.857158 3.458260 5.196896 1.089157 3.927342 6.705055 6.440820 6.622743 4.077990 5.002144 6.275397 5.211958 6.277143 6.460386 7.448785 7.721314 8.569493 8.690879 3.187596 2.350544 4.211463 3.637939 5.343051 1.784008 0.000000 2.114998 2.713810 4.153242 5.028219 6.373661 2.832173 4.944195 1.087908 4.988480 6.893945 6.302971 7.394477 2.790827 6.229785 7.338019 3.899969 4.744274 4.748922 6.001381 5.978717 7.019021 7.010697 2.550757 2.830078 3.787444 3.186973 4.746654 1.784523 1.780596 0.000000 2.780233 2.661341 2.781676 2.185641 3.441540 4.085477 4.147021 3.417268 1.086096 4.637746 4.917330 3.879495 5.244867 2.117951 3.392664 6.020147 7.339203 8.029025 8.166284 9.335396 9.458204 9.986343 3.725679 2.261840 4.087356 4.433777 4.856533 4.017858 2.972366 4.241826 0.000000 6.081178 5.392578 3.893900 3.438781 2.160912 6.065326 3.397668 7.536035 4.606298 1.084351 2.136300 2.691004 6.826363 4.848731 4.060076 6.509358 7.563078 8.884290 7.451381 9.914984 8.659194 9.818846 5.873469 5.938885 5.087247 6.733774 4.284495 8.121081 7.759994 7.962983 5.570273 0.000000 5.553609 4.651686 3.403830 3.912846 3.414803 5.315467 2.162980 6.931332 5.333400 2.136830 1.083112 4.608712 5.545874 6.126630 5.825724 4.858962 5.603458 6.945063 5.268585 7.809902 6.370392 7.564464 4.663991 5.397092 4.458201 6.223639 2.477344 7.625013 7.345119 7.026943 5.983698 2.469493 0.000000 6.369107 5.954771 4.616611 3.436911 2.159776 6.666692 4.844146 7.695287 3.880198 2.689743 4.057804 1.084338 7.806456 3.399348 2.136880 7.882717 9.154360 10.364335 9.329693 11.548650 10.634602 11.675148 6.772953 6.224732 5.804318 7.073921 5.909487 8.153631 7.688203 8.393517 4.963345 2.449887 4.754324 0.000000 2.958085 3.690046 4.653423 5.720228 6.766522 2.207021 4.907645 2.924603 6.124053 6.908669 6.106347 7.915495 1.084794 7.353130 8.168375 2.114878 2.809737 2.816517 4.185412 4.168855 5.197457 5.192264 3.213317 4.415398 3.098598 2.532361 4.469419 2.994476 3.975448 2.430786 5.726583 7.871927 6.574633 8.755551 0.000000 4.933142 4.989182 4.646929 3.419382 3.893957 5.962640 5.843413 5.569363 2.134844 5.312660 6.129012 3.388001 7.317069 1.083719 2.163261 8.062427 9.460956 10.248855 10.203333 11.583913 11.548149 12.184125 6.073282 4.662110 5.741671 6.057232 6.767405 5.883252 5.079770 6.521194 2.429549 5.913445 7.193153 4.288368 7.860041 0.000000 6.392544 6.265333 5.343025 3.912602 3.415210 7.039041 6.123983 7.409097 3.396274 4.608494 5.824451 2.136360 8.393257 2.164140 1.083155 8.843008 10.237218 11.263130 10.707944 12.558287 12.067468 12.930919 7.287750 6.222396 6.447794 7.207347 7.193132 7.735900 7.143743 8.301766 4.273800 4.753967 6.738237 2.467784 9.160135 2.484667 0.000000 3.698790 3.642923 3.561326 4.694740 5.184679 2.647903 2.976621 4.731549 5.730741 4.754929 3.731976 6.478081 2.081266 6.889043 7.213968 1.088557 2.155258 3.449772 2.592758 4.581845 3.983243 4.797646 3.205629 4.712461 2.317815 3.495775 2.468591 5.131438 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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:-.7083,2.0184,.0588;-.8326,1.0676,-1.1358;-1.5244,-.2077,-.7518;-2.8996,-.1918,-.3549;-3.4892,-1.4142,.1043;.189,1.464,1.1855;-.8164,-1.3916,-.7501;-.3023,3.3923,-.3753;-3.718,.9714,-.3966;-2.7167,-2.605,.0998;-1.4148,-2.6009,-.3364;-4.8404,-1.4128,.5379;1.6166,1.3215,.7859;-5.0277,.9367,.027;-5.5921,-.263,.512;2.2096,.1202,.6818;3.6015,-.1734,.3452;4.5614,.8247,.0991;3.9964,-1.5187,.2583;5.8664,.4834,-.2271;5.305,-1.8605,-.0693;6.2427,-.86,-.3137;.1835,.89,-1.4846;-1.3734,1.6246,-1.9031;-.2534,.5086,1.4658;.0561,2.1676,2.0117;.219,-1.396,-1.0724;-.2069,4.0321,.5011;-1.0623,3.791,-1.0458;.6504,3.3277,-.8965;-3.3421,1.8967,-.8233;-3.1772,-3.526,.4395;-.8392,-3.5182,-.3556;-5.2756,-2.343,.8858;2.184,2.2346,.6403;-5.6371,1.8311,-.0288;-6.623,-.276,.8441;1.5957,-.7577,.8747;4.2937,1.8725,.1693;3.2711,-2.3019,.4542;6.597,1.2622,-.411;5.5925,-2.9033,-.1302;7.2634,-1.1213,-.5667;-1.6456,2.0835,.4665; 0.6170579 0.1316833 0.1132151 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= 1.45D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 9.65D-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= 634 634 634 634 634 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.271525267476 -868.271525267 1 8.642341401658e+02 -5.267615006751e+03 1.898145161655e+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. 13652 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= 770000000 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 75.10% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 4.81D+02 9.25D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 8.30D+01 1.46D+00. 132 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 7.93D-01 8.16D-02. 132 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 2.68D-03 2.61D-03. 132 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 5.15D-06 1.54D-04. 119 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 6.17D-09 5.80D-06. 27 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 7.06D-12 3.19D-07. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 8.35D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 6.33D-15 Solved reduced A of dimension 809 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.000 -31.236 266.349 -34.807 -4.485 148.378 521.482 -67.757 469.251 -69.945 -11.384 247.475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79945.300S 2024-10-30T23:24:20.000 -14.57890 -10.37135 -10.37130 -10.37114 -10.31793 -10.31441 -10.31345 -10.30624 -10.30530 -10.30476 -10.30145 -10.29616 -10.29615 -10.29357 -10.29323 -10.29135 -10.28807 -10.28127 -10.28112 -10.27537 -10.27458 -10.27339 -1.15406 -1.00437 -0.97133 -0.95229 -0.93971 -0.92320 -0.88750 -0.87550 -0.86635 -0.85516 -0.85149 -0.83117 -0.80141 -0.74907 -0.74089 -0.73262 -0.72721 -0.70919 -0.69195 -0.67968 -0.66037 -0.65268 -0.63843 -0.62893 -0.61995 -0.61898 -0.58868 -0.58552 -0.57620 -0.56844 -0.56330 -0.56143 -0.55141 -0.55002 -0.54347 -0.53902 -0.53400 -0.52511 -0.52385 -0.52012 -0.51310 -0.49557 -0.49290 -0.48487 -0.46215 -0.45767 -0.45481 -0.45042 -0.44578 -0.42246 -0.41077 -0.36997 -0.35877 -0.34535 -0.34319 -0.17590 -0.17194 -0.14090 -0.13310 -0.11734 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4.10219 4.12824 4.19275 4.29656 4.42222 4.48517 4.54307 4.58308 4.71198 4.72471 4.74625 23.43981 23.49728 23.68843 23.70807 23.73488 23.76913 23.77906 23.80818 23.84990 23.85089 23.85653 23.86226 23.89132 23.96044 23.99542 24.00591 24.00669 24.07220 24.08072 24.09494 24.10880 35.31172 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 0.005139 -0.840512 0.518457 0.269547 0.283199 -1.052366 -0.148381 -0.264215 -0.389536 -0.201334 -0.248211 0.076893 0.069024 -0.259636 -0.322869 0.124222 1.001220 -0.362968 0.094450 -0.617189 -0.419663 -0.130212 0.221062 0.221152 0.230008 0.225919 0.147550 0.199762 0.191868 0.202705 0.138663 0.146545 0.148436 0.145027 0.138815 0.146709 0.153515 0.141938 0.120584 0.127617 0.145113 0.146425 0.150569 0.324959 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 0.330097 -0.398298 0.518457 0.269547 0.283199 -0.596439 -0.000831 0.330120 -0.250873 -0.054789 -0.099775 0.221920 0.207840 -0.112926 -0.169354 0.266160 1.001220 -0.242384 0.222067 -0.472076 -0.273238 0.020357 1.00000 -7.04319290e-01 2.00634137e+00 6.21577627e-02 3.66000290e+02 -3.12358980e+01 2.66349265e+02 -3.48068983e+01 -4.48520351e+00 1.48378015e+02 -2.7023 0.0005 0.0006 0.0008 0.4059 4.4269 12.6189 20.3264 29.0263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5977 20.3181 29.0234 54.5723 71.5834 88.8517 100.5808 134.6980 173.3696 187.9640 226.2303 259.3474 277.8153 287.3227 313.4585 329.4681 348.4742 407.1106 415.5563 425.8232 447.1819 448.0923 478.8257 490.0278 510.0895 523.9591 561.3543 590.7083 612.6151 630.8655 633.5020 648.7404 696.2500 727.4704 746.6123 753.1292 772.1210 786.0458 804.4298 817.2993 833.7399 846.4302 860.7244 876.5484 886.9822 889.5556 937.3999 939.5729 956.9312 966.0155 977.1313 991.0284 1004.0977 1014.0844 1014.3486 1016.3488 1025.0850 1033.7116 1045.8515 1052.5673 1070.5736 1089.8871 1107.4730 1115.0987 1154.7966 1176.8239 1179.6770 1198.9444 1200.7972 1206.9047 1216.1672 1236.8892 1242.9287 1252.7627 1269.2167 1295.6573 1299.1809 1330.1212 1339.9048 1359.6121 1368.9225 1378.2434 1388.2999 1390.6175 1399.2732 1426.8634 1438.5854 1446.6315 1467.3746 1477.2552 1482.1863 1493.1418 1493.9380 1498.6610 1508.5137 1515.0743 1527.8209 1548.1915 1613.9409 1615.3929 1637.6566 1638.7394 1662.0741 1691.4707 3055.4493 3066.9573 3073.0388 3125.8259 3127.4154 3134.9605 3141.9294 3155.2151 3159.8031 3161.1734 3167.7397 3169.2915 3171.9742 3173.5015 3176.9932 3180.5252 3184.1456 3189.6639 3196.6434 3199.0902 3199.1849 3408.5687 5.2600 3.7244 4.9804 4.7219 4.1717 3.4522 3.5999 4.0280 3.6247 3.8681 1.3636 2.2979 2.3624 3.7014 3.2283 3.4566 3.0599 2.8122 3.0165 3.4364 3.0841 2.5186 3.2875 2.7068 5.3830 5.0959 3.9721 3.5323 4.4686 4.9776 4.9114 3.8333 1.8743 4.4440 1.7732 1.6793 2.1241 2.4777 5.1215 1.5387 2.6059 1.3652 1.8802 1.7035 3.5359 3.4451 1.3899 1.4755 1.6773 2.3891 1.3636 1.3750 1.3323 1.3592 4.9885 1.3116 1.1983 2.8909 2.9085 2.1833 2.1891 2.2159 2.2445 1.5987 1.5971 1.4445 1.4079 1.1264 1.3452 1.2374 1.1692 1.6205 2.1645 1.3880 1.5215 1.8078 1.6307 1.5997 1.6173 1.7610 1.3145 1.7370 2.5922 1.3738 2.6909 1.8430 1.2274 1.3151 1.2291 1.8643 1.9051 1.1571 1.9884 1.1812 1.0692 1.0713 2.1714 3.2196 6.6729 4.9691 4.8229 5.2589 5.8411 5.0081 1.0651 1.0367 1.0580 1.0973 1.0934 1.1031 1.0885 1.1080 1.0895 1.0930 1.1011 1.0887 1.0881 1.0891 1.0901 1.0900 1.0927 1.0942 1.0967 1.0972 1.0983 1.0770 0.0005 0.0009 0.0025 0.0083 0.0126 0.0161 0.0215 0.0431 0.0642 0.0805 0.0411 0.0911 0.1074 0.1800 0.1869 0.2211 0.2189 0.2746 0.3069 0.3671 0.3634 0.2980 0.4441 0.3830 0.8252 0.8243 0.7375 0.7262 0.9881 1.1672 1.1613 0.9505 0.5353 1.3857 0.5824 0.5612 0.7461 0.9020 1.9527 0.6056 1.0673 0.5763 0.8207 0.7712 1.6390 1.6062 0.7196 0.7675 0.9049 1.3136 0.7671 0.7956 0.7914 0.8236 3.0241 0.7983 0.7419 1.8200 1.8744 1.4251 1.4782 1.5509 1.6220 1.1712 1.2549 1.1786 1.1544 0.9540 1.1428 1.0620 1.0189 1.4607 1.9701 1.2834 1.4441 1.7881 1.6216 1.6675 1.7107 1.9180 1.4513 1.9440 2.9437 1.5653 3.1042 2.2108 1.4967 1.6215 1.5593 2.3970 2.4658 1.5199 2.6147 1.5631 1.4336 1.4488 2.9863 4.5468 10.2409 7.6398 7.6208 8.3208 9.5070 8.4421 5.8585 5.7453 5.8866 6.3168 6.3007 6.3873 6.3308 6.4988 6.4091 6.4351 6.5097 6.4427 6.4503 6.4623 6.4828 6.4966 6.5273 6.5592 6.6027 6.6160 6.6230 7.3721 0.5835 0.3968 0.1694 0.7904 1.2806 1.8560 0.8577 0.8076 0.7987 6.3766 0.3446 0.9053 4.3040 3.0238 2.8438 4.6224 1.6326 0.0860 2.1179 1.7069 1.7726 7.9318 0.8297 2.7122 0.8913 2.7403 2.7109 14.7486 12.9411 0.7467 1.1059 4.9035 32.5319 0.8299 11.9959 16.9583 60.1376 23.0947 2.7121 85.0379 6.2759 0.9267 14.9376 8.7322 48.3304 16.9453 0.9439 1.7016 2.2708 28.4565 1.2783 0.0779 6.7575 2.1649 4.1322 6.8145 26.2839 9.3537 1.0538 2.4236 7.8681 9.5887 3.3820 9.1297 13.7941 24.2382 1.3389 1.0795 4.4047 4.0156 10.1906 5.6660 17.1988 19.6422 5.2880 1.8357 4.2032 52.6795 2.7258 7.3231 7.6425 3.6352 1.0398 3.6343 3.7650 10.2008 56.5365 22.8726 19.6975 3.2776 12.4751 7.3817 1.2626 2.3280 15.2224 34.8058 3.0182 15.3274 13.0232 7.4712 1.6677 26.1009 0.9471 145.3708 13.0221 1.0655 8.0605 5.1791 8.0750 2.1098 18.5736 1.5216 4.2891 8.5584 4.9962 3.0024 2.9301 0.3063 2.4393 0.7420 7.3603 11.9709 3.5239 4.0859 5.1274 86.4869 -0.03 0.10 -0.04 -0.02 0.11 -0.05 0.04 0.07 -0.05 0.05 0.01 -0.00 0.12 -0.02 -0.00 -0.04 0.09 -0.03 0.09 0.10 -0.10 -0.03 0.10 -0.03 0.01 -0.02 0.05 0.16 0.01 -0.05 0.15 0.07 -0.10 0.13 -0.08 0.05 -0.05 0.05 -0.03 0.02 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction naftifine CONF29 gas Redundant internal coordinates found in file. 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0.6170579 0.1316833 0.1132151 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= 1.45D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 9.65D-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= 634 634 634 634 634 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.271525267510 -868.271525268 1 8.642341396666e+02 -5.267615009536e+03 1.898145164940e+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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1.37902 1.39134 1.39405 1.39439 1.39932 1.39991 1.40621 1.41253 1.41660 1.42470 1.42915 1.43933 1.44905 1.45078 1.45868 1.46152 1.46844 1.47213 1.47460 1.48060 1.48387 1.49768 1.50533 1.50658 1.51341 1.52665 1.53906 1.55005 1.55752 1.56188 1.56612 1.57346 1.58174 1.59272 1.60424 1.61279 1.61692 1.63018 1.63757 1.63971 1.64185 1.64950 1.65881 1.66308 1.66716 1.67457 1.67921 1.68764 1.69672 1.70287 1.71097 1.72871 1.73196 1.74408 1.76261 1.76409 1.77381 1.78604 1.79112 1.80017 1.80297 1.81050 1.81200 1.81671 1.83185 1.83522 1.84143 1.84720 1.85569 1.86085 1.86496 1.86879 1.87033 1.88505 1.88787 1.89028 1.89591 1.90925 1.92440 1.92903 1.93858 1.94741 1.97179 1.97903 1.98515 2.00275 2.01315 2.03135 2.04006 2.04822 2.06099 2.07319 2.08248 2.08750 2.09212 2.11154 2.11596 2.12650 2.15196 2.15335 2.17721 2.21363 2.22439 2.23412 2.25384 2.27006 2.27058 2.28278 2.29236 2.29883 2.30537 2.31263 2.31888 2.32317 2.33345 2.34444 2.35028 2.35878 2.37583 2.37825 2.40141 2.42192 2.43305 2.44356 2.45061 2.46730 2.49860 2.50852 2.52609 2.53404 2.54233 2.54978 2.56338 2.57399 2.57917 2.58345 2.59165 2.60241 2.60327 2.60653 2.61139 2.61756 2.62358 2.62815 2.63324 2.63954 2.65117 2.66025 2.66125 2.66736 2.67095 2.67505 2.68244 2.68809 2.69521 2.69874 2.70533 2.70910 2.71373 2.71738 2.72776 2.74456 2.74906 2.75017 2.75842 2.77912 2.79194 2.80824 2.81603 2.82334 2.83734 2.84134 2.84315 2.85218 2.87300 2.87830 2.90094 2.91380 2.94804 2.97385 2.98769 2.98855 3.01565 3.03465 3.09701 3.09978 3.11204 3.12782 3.14786 3.18098 3.22067 3.23879 3.25585 3.27474 3.28389 3.28980 3.30724 3.32138 3.35441 3.38013 3.40298 3.41013 3.43000 3.43854 3.46119 3.47147 3.48311 3.51978 3.52380 3.57463 3.59356 3.63239 3.64704 3.68205 3.69518 3.71835 3.81221 3.90657 3.92584 3.93265 3.94520 3.94882 4.01671 4.05476 4.07155 4.10219 4.12824 4.19275 4.29656 4.42222 4.48517 4.54307 4.58308 4.71198 4.72471 4.74625 23.43981 23.49728 23.68843 23.70807 23.73488 23.76913 23.77906 23.80818 23.84990 23.85089 23.85653 23.86226 23.89132 23.96044 23.99542 24.00591 24.00669 24.07220 24.08072 24.09494 24.10880 35.31172 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 0.005139 -0.840511 0.518458 0.269547 0.283198 -1.052365 -0.148381 -0.264215 -0.389536 -0.201334 -0.248212 0.076892 0.069025 -0.259635 -0.322868 0.124222 1.001221 -0.362968 0.094450 -0.617189 -0.419664 -0.130213 0.221062 0.221152 0.230008 0.225919 0.147550 0.199762 0.191868 0.202705 0.138663 0.146545 0.148436 0.145027 0.138815 0.146709 0.153515 0.141938 0.120584 0.127617 0.145113 0.146425 0.150569 0.324959 1.00000 -1.7902 5.0996 0.1580 5.4070 -71.9448 -89.4646 -131.3697 -4.0004 -6.5411 -2.7215 25.6482 8.1284 -33.7767 -4.0004 -6.5411 -2.7215 27.5410 45.9517 -0.7361 -13.5517 -19.4921 3.2327 -9.6900 18.1362 1.8806 13.8921 -7745.4891 -1733.2768 -431.9235 -96.3883 -362.1300 -14.4015 -27.7242 -2.0162 -4.8350 -1748.3027 -1912.5286 -421.0726 -50.3165 -22.4658 -5.4404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF29 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.2715253 RMSD=8.699e-09 Dipole=1.6914797,-1.1140434,0.6505188 Quadrupole=4.053343,2.2101097,-6.2634527,-2.9374116,17.8956588,13.8857834 PG=C01 [X(C21H22N1)] 0 1.6978331516 -1.136538364 0.6415295677 0 1.7255685844 0.0189131668 -0.3639233586 0 1.1120088221 1.2615238831 0.2120431185 0 1.7345937754 1.9301034143 1.3140859347 0 1.0595841613 3.0501301633 1.8994425251 0 0.268495826 -1.5924535287 1.0035176106 0 -0.0754339279 1.7363727697 -0.3051477865 0 2.5668835686 -2.2708834043 0.195529472 0 2.9922288722 1.5476889848 1.8585629468 0 -0.1670772338 3.4943119413 1.3400602357 0 -0.7147443893 2.865814698 0.2491805246 0 1.6409084525 3.7041382035 3.0165527786 0 -0.465943314 -2.1956931181 -0.1430605696 0 3.5306010027 2.2076465112 2.940479744 0 2.8432916854 3.2880321806 3.535116051 0 -1.546530148 -1.6080352461 -0.6839542557 0 -2.3892028181 -2.0964384521 -1.7740341688 0 -2.1798226914 -3.3301962786 -2.4159364411 0 -3.4563944648 -1.290298042 -2.2036810218 0 -3.0078816206 -3.7352828966 -3.4533331141 0 -4.2862204459 -1.6967384814 -3.2442595493 0 -4.0630069735 -2.9197800551 -3.8721251565 0 1.1841010111 -0.3333617797 -1.2404872306 0 2.7750474238 0.1535902679 -0.6319388219 0 -0.2318691271 -0.7034938266 1.3861846311 0 0.407242506 -2.298314737 1.8268162832 0 -0.5279270915 1.2345977292 -1.1533502419 0 2.5064494927 -3.0776628089 0.9248619584 0 3.5945058084 -1.9192002022 0.1144413743 0 2.2193705297 -2.6176939347 -0.775295509 0 3.5824423798 0.7653455287 1.3903837884 0 -0.6630673998 4.3497232324 1.7851237113 0 -1.6407278919 3.2241742391 -0.1835603854 0 1.1201432426 4.5491029961 3.4531619937 0 -0.1311733632 -3.1674734079 -0.4899750036 0 4.4974848988 1.9093789554 3.3285772416 0 3.2770785338 3.7971733613 4.3870725433 0 -1.8541255824 -0.6500846965 -0.2684147111 0 -1.3731132518 -3.9821530514 -2.1017240176 0 -3.6384450302 -0.33934612 -1.7133612792 0 -2.837528545 -4.6897440283 -3.9372554156 0 -5.1056913349 -1.0629852361 -3.5615245432 0 -4.7080317559 -3.2415110607 -4.6811741874 0 2.0914059841 -0.7640301862 1.5105839051 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:1.6978,-1.1365,.6415;1.7256,.0189,-.3639;1.112,1.2615,.212;1.7346,1.9301,1.3141;1.0596,3.0501,1.8994;.2685,-1.5925,1.0035;-.0754,1.7364,-.3051;2.5669,-2.2709,.1955;2.9922,1.5477,1.8586;-.1671,3.4943,1.3401;-.7147,2.8658,.2492;1.6409,3.7041,3.0166;-.4659,-2.1957,-.1431;3.5306,2.2076,2.9405;2.8433,3.288,3.5351;-1.5465,-1.608,-.684;-2.3892,-2.0964,-1.774;-2.1798,-3.3302,-2.4159;-3.4564,-1.2903,-2.2037;-3.0079,-3.7353,-3.4533;-4.2862,-1.6967,-3.2443;-4.063,-2.9198,-3.8721;1.1841,-.3334,-1.2405;2.775,.1536,-.6319;-.2319,-.7035,1.3862;.4072,-2.2983,1.8268;-.5279,1.2346,-1.1534;2.5064,-3.0777,.9249;3.5945,-1.9192,.1144;2.2194,-2.6177,-.7753;3.5824,.7653,1.3904;-.6631,4.3497,1.7851;-1.6407,3.2242,-.1836;1.1201,4.5491,3.4532;-.1312,-3.1675,-.49;4.4975,1.9094,3.3286;3.2771,3.7972,4.3871;-1.8541,-.6501,-.2684;-1.3731,-3.9822,-2.1017;-3.6384,-.3393,-1.7134;-2.8375,-4.6897,-3.9373;-5.1057,-1.063,-3.5615;-4.708,-3.2415,-4.6812;2.0914,-.764,1.5106; 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 CONF29 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 1637.0083723734 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 -0.0441927112 0.000000 1.531918 0.000000 2.505664 1.500758 0.000000 3.139741 2.543314 1.431471 0.000000 4.417907 3.841176 2.459508 1.432739 0.000000 1.543340 2.566994 3.079470 3.828094 4.793963 0.000000 3.506322 2.489324 1.379488 2.436319 2.806144 3.593324 0.000000 1.496965 2.502792 3.820319 4.426304 5.786921 2.528972 4.826036 0.000000 3.218961 2.980106 2.515581 1.422794 2.448288 4.243857 3.758697 4.186657 0.000000 5.040894 4.308604 2.809595 2.462473 1.419473 5.116460 2.409452 6.482435 3.746919 0.000000 4.689701 3.799457 2.431492 2.829989 2.430140 4.627304 1.411254 6.095706 4.250790 1.372941 0.000000 5.392228 5.001567 3.756511 2.460563 1.419014 5.830070 4.225119 6.672068 2.795940 2.474564 3.729643 0.000000 2.533638 3.123457 3.816855 4.897738 5.832471 1.489275 3.954733 3.052595 5.475250 5.887710 5.082776 7.016409 0.000000 4.452840 4.355201 3.766843 2.438817 2.810598 5.369722 4.874391 5.340481 1.376929 4.229619 5.069441 2.411682 6.698506 0.000000 5.409412 5.209506 4.259917 2.829515 2.431797 6.071055 5.066975 6.490823 2.421117 3.731373 4.861611 1.373964 7.385883 1.411814 0.000000 3.536256 3.668244 4.013105 5.222678 5.929947 2.478331 3.673239 4.258290 6.084679 5.659812 4.645206 7.216142 1.343717 7.312538 7.812974 0.000000 4.843575 4.836783 5.242032 6.538748 7.202481 3.877133 4.711857 5.335954 7.445484 6.774357 5.614371 8.534530 2.523659 8.706082 9.195575 1.461817 0.000000 5.403374 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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:-.7083,2.0184,.0588;-.8326,1.0676,-1.1358;-1.5244,-.2077,-.7518;-2.8996,-.1918,-.3549;-3.4892,-1.4142,.1043;.189,1.464,1.1855;-.8164,-1.3916,-.7501;-.3023,3.3923,-.3753;-3.718,.9714,-.3966;-2.7167,-2.605,.0998;-1.4148,-2.6009,-.3364;-4.8404,-1.4128,.5379;1.6166,1.3215,.7859;-5.0277,.9367,.027;-5.5921,-.263,.512;2.2096,.1202,.6818;3.6015,-.1734,.3452;4.5614,.8247,.0991;3.9964,-1.5187,.2583;5.8664,.4834,-.2271;5.305,-1.8605,-.0693;6.2427,-.86,-.3137;.1835,.89,-1.4846;-1.3734,1.6246,-1.9031;-.2534,.5086,1.4658;.0561,2.1676,2.0117;.219,-1.396,-1.0724;-.2069,4.0321,.5011;-1.0623,3.791,-1.0458;.6504,3.3277,-.8965;-3.3421,1.8967,-.8233;-3.1772,-3.526,.4395;-.8392,-3.5182,-.3556;-5.2756,-2.343,.8858;2.184,2.2346,.6403;-5.6371,1.8311,-.0288;-6.623,-.276,.8441;1.5957,-.7577,.8747;4.2937,1.8725,.1693;3.2711,-2.3019,.4542;6.597,1.2622,-.411;5.5925,-2.9033,-.1302;7.2634,-1.1213,-.5667;-1.6456,2.0835,.4665; 0.6170579 0.1316833 0.1132151 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= 1.45D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 9.65D-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= 634 634 634 634 634 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.271525267512 -868.271525268 1 8.642341396666e+02 -5.267615009536e+03 1.898145164940e+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 4.1033 302.16 0.0703 0.000 77 78 0.69192 -868.120731107 2 Singlet-A 4.1558 298.34 0.0267 0.000 76 78 0.55255 76 79 0.22403 77 79 -0.36293 3 Singlet-A 4.2206 293.76 0.0551 0.000 74 80 0.10322 76 78 -0.38588 76 79 0.49472 77 79 -0.28331 4 Singlet-A 4.3764 283.30 0.0664 0.000 74 78 0.35986 75 78 -0.14912 75 79 -0.33192 76 79 0.19369 76 80 0.24162 77 79 0.26956 77 80 -0.20987 5 Singlet-A 4.3833 282.85 0.0664 0.000 74 78 0.36822 75 78 0.15457 75 79 0.37501 76 79 -0.18357 76 80 0.25837 77 79 -0.16417 77 80 -0.20537 6 Singlet-A 4.4310 279.81 0.3875 0.000 75 78 0.15944 75 79 0.35215 76 78 0.12953 76 79 0.34327 77 79 0.41228 77 83 0.13348 7 Singlet-A 4.6099 268.95 0.0004 0.000 75 78 0.65227 75 79 -0.26728 8 Singlet-A 4.8837 253.87 0.0031 0.000 74 78 0.18101 74 79 0.67929 9 Singlet-A 5.0753 244.29 0.0091 0.000 76 81 0.46935 77 80 -0.22336 77 81 -0.45125 10 Singlet-A 5.0959 243.30 0.0046 0.000 76 80 0.42972 76 81 0.14177 77 80 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1.36201 1.36754 1.37902 1.39134 1.39405 1.39439 1.39932 1.39991 1.40621 1.41253 1.41660 1.42470 1.42915 1.43933 1.44905 1.45078 1.45868 1.46152 1.46844 1.47213 1.47460 1.48060 1.48387 1.49768 1.50533 1.50658 1.51341 1.52665 1.53906 1.55005 1.55752 1.56188 1.56612 1.57346 1.58174 1.59272 1.60424 1.61279 1.61692 1.63018 1.63757 1.63971 1.64185 1.64950 1.65881 1.66308 1.66716 1.67457 1.67921 1.68764 1.69672 1.70287 1.71097 1.72871 1.73196 1.74408 1.76261 1.76409 1.77381 1.78604 1.79112 1.80017 1.80297 1.81050 1.81200 1.81671 1.83185 1.83522 1.84143 1.84720 1.85569 1.86085 1.86496 1.86879 1.87033 1.88505 1.88787 1.89028 1.89591 1.90925 1.92440 1.92903 1.93858 1.94741 1.97179 1.97903 1.98515 2.00275 2.01315 2.03135 2.04006 2.04822 2.06099 2.07319 2.08248 2.08750 2.09212 2.11154 2.11596 2.12650 2.15196 2.15335 2.17721 2.21363 2.22439 2.23412 2.25384 2.27006 2.27058 2.28278 2.29236 2.29883 2.30537 2.31263 2.31888 2.32317 2.33345 2.34444 2.35028 2.35878 2.37583 2.37825 2.40141 2.42192 2.43305 2.44356 2.45061 2.46730 2.49860 2.50852 2.52609 2.53404 2.54233 2.54978 2.56338 2.57399 2.57917 2.58345 2.59165 2.60241 2.60327 2.60653 2.61139 2.61756 2.62358 2.62815 2.63324 2.63954 2.65117 2.66025 2.66125 2.66736 2.67095 2.67505 2.68244 2.68809 2.69521 2.69874 2.70533 2.70910 2.71373 2.71738 2.72776 2.74456 2.74906 2.75017 2.75842 2.77912 2.79194 2.80824 2.81603 2.82334 2.83734 2.84134 2.84315 2.85218 2.87300 2.87830 2.90094 2.91380 2.94804 2.97385 2.98769 2.98855 3.01565 3.03465 3.09701 3.09978 3.11204 3.12782 3.14786 3.18098 3.22067 3.23879 3.25585 3.27474 3.28389 3.28980 3.30724 3.32138 3.35441 3.38013 3.40298 3.41013 3.43000 3.43854 3.46119 3.47147 3.48311 3.51978 3.52380 3.57463 3.59356 3.63239 3.64704 3.68205 3.69518 3.71835 3.81221 3.90657 3.92584 3.93265 3.94520 3.94882 4.01671 4.05476 4.07155 4.10219 4.12824 4.19275 4.29656 4.42222 4.48517 4.54307 4.58308 4.71198 4.72471 4.74625 23.43981 23.49728 23.68843 23.70807 23.73488 23.76913 23.77906 23.80818 23.84990 23.85089 23.85653 23.86226 23.89132 23.96044 23.99542 24.00591 24.00669 24.07220 24.08072 24.09494 24.10880 35.31172 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 0.005139 -0.840511 0.518458 0.269547 0.283198 -1.052365 -0.148381 -0.264215 -0.389536 -0.201334 -0.248212 0.076892 0.069025 -0.259635 -0.322868 0.124222 1.001221 -0.362968 0.094450 -0.617189 -0.419664 -0.130213 0.221062 0.221152 0.230008 0.225919 0.147550 0.199762 0.191868 0.202705 0.138663 0.146545 0.148436 0.145027 0.138815 0.146709 0.153515 0.141938 0.120584 0.127617 0.145113 0.146425 0.150569 0.324959 1.00000 -1.7902 5.0996 0.1580 5.4070 -71.9448 -89.4646 -131.3697 -4.0004 -6.5411 -2.7215 25.6482 8.1284 -33.7767 -4.0004 -6.5411 -2.7215 27.5410 45.9517 -0.7361 -13.5517 -19.4921 3.2327 -9.6900 18.1362 1.8806 13.8921 -7745.4891 -1733.2768 -431.9235 -96.3883 -362.1300 -14.4015 -27.7242 -2.0162 -4.8350 -1748.3027 -1912.5286 -421.0726 -50.3165 -22.4658 -5.4404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Electronic spectrum naftifine CONF29 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.2715253 RMSD=8.933e-09 PG=C01 [X(C21H22N1)] 0 1.6978331516 -1.136538364 0.6415295677 0 1.7255685844 0.0189131668 -0.3639233586 0 1.1120088221 1.2615238831 0.2120431185 0 1.7345937754 1.9301034143 1.3140859347 0 1.0595841613 3.0501301633 1.8994425251 0 0.268495826 -1.5924535287 1.0035176106 0 -0.0754339279 1.7363727697 -0.3051477865 0 2.5668835686 -2.2708834043 0.195529472 0 2.9922288722 1.5476889848 1.8585629468 0 -0.1670772338 3.4943119413 1.3400602357 0 -0.7147443893 2.865814698 0.2491805246 0 1.6409084525 3.7041382035 3.0165527786 0 -0.465943314 -2.1956931181 -0.1430605696 0 3.5306010027 2.2076465112 2.940479744 0 2.8432916854 3.2880321806 3.535116051 0 -1.546530148 -1.6080352461 -0.6839542557 0 -2.3892028181 -2.0964384521 -1.7740341688 0 -2.1798226914 -3.3301962786 -2.4159364411 0 -3.4563944648 -1.290298042 -2.2036810218 0 -3.0078816206 -3.7352828966 -3.4533331141 0 -4.2862204459 -1.6967384814 -3.2442595493 0 -4.0630069735 -2.9197800551 -3.8721251565 0 1.1841010111 -0.3333617797 -1.2404872306 0 2.7750474238 0.1535902679 -0.6319388219 0 -0.2318691271 -0.7034938266 1.3861846311 0 0.407242506 -2.298314737 1.8268162832 0 -0.5279270915 1.2345977292 -1.1533502419 0 2.5064494927 -3.0776628089 0.9248619584 0 3.5945058084 -1.9192002022 0.1144413743 0 2.2193705297 -2.6176939347 -0.775295509 0 3.5824423798 0.7653455287 1.3903837884 0 -0.6630673998 4.3497232324 1.7851237113 0 -1.6407278919 3.2241742391 -0.1835603854 0 1.1201432426 4.5491029961 3.4531619937 0 -0.1311733632 -3.1674734079 -0.4899750036 0 4.4974848988 1.9093789554 3.3285772416 0 3.2770785338 3.7971733613 4.3870725433 0 -1.8541255824 -0.6500846965 -0.2684147111 0 -1.3731132518 -3.9821530514 -2.1017240176 0 -3.6384450302 -0.33934612 -1.7133612792 0 -2.837528545 -4.6897440283 -3.9372554156 0 -5.1056913349 -1.0629852361 -3.5615245432 0 -4.7080317559 -3.2415110607 -4.6811741874 0 2.0914059841 -0.7640301862 1.5105839051 Gaussian 16 1-Nov-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:1.6978,-1.1365,.6415;1.7256,.0189,-.3639;1.112,1.2615,.212;1.7346,1.9301,1.3141;1.0596,3.0501,1.8994;.2685,-1.5925,1.0035;-.0754,1.7364,-.3051;2.5669,-2.2709,.1955;2.9922,1.5477,1.8586;-.1671,3.4943,1.3401;-.7147,2.8658,.2492;1.6409,3.7041,3.0166;-.4659,-2.1957,-.1431;3.5306,2.2076,2.9405;2.8433,3.288,3.5351;-1.5465,-1.608,-.684;-2.3892,-2.0964,-1.774;-2.1798,-3.3302,-2.4159;-3.4564,-1.2903,-2.2037;-3.0079,-3.7353,-3.4533;-4.2862,-1.6967,-3.2443;-4.063,-2.9198,-3.8721;1.1841,-.3334,-1.2405;2.775,.1536,-.6319;-.2319,-.7035,1.3862;.4072,-2.2983,1.8268;-.5279,1.2346,-1.1534;2.5064,-3.0777,.9249;3.5945,-1.9192,.1144;2.2194,-2.6177,-.7753;3.5824,.7653,1.3904;-.6631,4.3497,1.7851;-1.6407,3.2242,-.1836;1.1201,4.5491,3.4532;-.1312,-3.1675,-.49;4.4975,1.9094,3.3286;3.2771,3.7972,4.3871;-1.8541,-.6501,-.2684;-1.3731,-3.9822,-2.1017;-3.6384,-.3393,-1.7134;-2.8375,-4.6897,-3.9373;-5.1057,-1.063,-3.5615;-4.708,-3.2415,-4.6812;2.0914,-.764,1.5106; 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 CONF29 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 1637.0083723734 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 -0.0441927112 0.000000 1.531918 0.000000 2.505664 1.500758 0.000000 3.139741 2.543314 1.431471 0.000000 4.417907 3.841176 2.459508 1.432739 0.000000 1.543340 2.566994 3.079470 3.828094 4.793963 0.000000 3.506322 2.489324 1.379488 2.436319 2.806144 3.593324 0.000000 1.496965 2.502792 3.820319 4.426304 5.786921 2.528972 4.826036 0.000000 3.218961 2.980106 2.515581 1.422794 2.448288 4.243857 3.758697 4.186657 0.000000 5.040894 4.308604 2.809595 2.462473 1.419473 5.116460 2.409452 6.482435 3.746919 0.000000 4.689701 3.799457 2.431492 2.829989 2.430140 4.627304 1.411254 6.095706 4.250790 1.372941 0.000000 5.392228 5.001567 3.756511 2.460563 1.419014 5.830070 4.225119 6.672068 2.795940 2.474564 3.729643 0.000000 2.533638 3.123457 3.816855 4.897738 5.832471 1.489275 3.954733 3.052595 5.475250 5.887710 5.082776 7.016409 0.000000 4.452840 4.355201 3.766843 2.438817 2.810598 5.369722 4.874391 5.340481 1.376929 4.229619 5.069441 2.411682 6.698506 0.000000 5.409412 5.209506 4.259917 2.829515 2.431797 6.071055 5.066975 6.490823 2.421117 3.731373 4.861611 1.373964 7.385883 1.411814 0.000000 3.536256 3.668244 4.013105 5.222678 5.929947 2.478331 3.673239 4.258290 6.084679 5.659812 4.645206 7.216142 1.343717 7.312538 7.812974 0.000000 4.843575 4.836783 5.242032 6.538748 7.202481 3.877133 4.711857 5.335954 7.445484 6.774357 5.614371 8.534530 2.523659 8.706082 9.195575 1.461817 0.000000 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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:-.7083,2.0184,.0588;-.8326,1.0676,-1.1358;-1.5244,-.2077,-.7518;-2.8996,-.1918,-.3549;-3.4892,-1.4142,.1043;.189,1.464,1.1855;-.8164,-1.3916,-.7501;-.3023,3.3923,-.3753;-3.718,.9714,-.3966;-2.7167,-2.605,.0998;-1.4148,-2.6009,-.3364;-4.8404,-1.4128,.5379;1.6166,1.3215,.7859;-5.0277,.9367,.027;-5.5921,-.263,.512;2.2096,.1202,.6818;3.6015,-.1734,.3452;4.5614,.8247,.0991;3.9964,-1.5187,.2583;5.8664,.4834,-.2271;5.305,-1.8605,-.0693;6.2427,-.86,-.3137;.1835,.89,-1.4846;-1.3734,1.6246,-1.9031;-.2534,.5086,1.4658;.0561,2.1676,2.0117;.219,-1.396,-1.0724;-.2069,4.0321,.5011;-1.0623,3.791,-1.0458;.6504,3.3277,-.8965;-3.3421,1.8967,-.8233;-3.1772,-3.526,.4395;-.8392,-3.5182,-.3556;-5.2756,-2.343,.8858;2.184,2.2346,.6403;-5.6371,1.8311,-.0288;-6.623,-.276,.8441;1.5957,-.7577,.8747;4.2937,1.8725,.1693;3.2711,-2.3019,.4542;6.597,1.2622,-.411;5.5925,-2.9033,-.1302;7.2634,-1.1213,-.5667;-1.6456,2.0835,.4665; 0.6170579 0.1316833 0.1132151 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= 1.01D-06 NBF= 1056 NBsUse= 1050 1.00D-06 EigRej= 9.85D-07 NBFU= 1050 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= 1173 1173 1173 1173 1173 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.277890012555 -868.331634924154 -0.053744911599 -868.331659126738 -0.000024202584 -868.331779686411 -0.000120559673 -868.331794305411 -0.000014619000 -868.331800409571 -0.000006104161 -868.331800555297 -0.000000145726 -868.331800578263 -0.000000022967 -868.331800580217 -0.000000001954 -868.331800580576 -0.000000000359 -868.331800580455 0.000000000121 -868.331800580 11 8.639627059243e+02 -5.267659582047e+03 1.898400895880e+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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0.35131 0.35405 0.35502 0.35898 0.36396 0.36484 0.36843 0.36915 0.37072 0.37886 0.38165 0.38519 0.39081 0.39263 0.39485 0.39696 0.40004 0.40290 0.40909 0.41367 0.41595 0.42029 0.42239 0.42906 0.43345 0.43430 0.43678 0.44269 0.44746 0.44998 0.45272 0.45543 0.45715 0.46363 0.46539 0.46757 0.46950 0.47087 0.47286 0.47699 0.48071 0.48530 0.48718 0.48829 0.49281 0.49957 0.50054 0.50226 0.50570 0.50900 0.51138 0.51595 0.52013 0.52131 0.52497 0.52874 0.53002 0.53097 0.53486 0.53999 0.54255 0.54568 0.54894 0.55212 0.55830 0.55925 0.56476 0.56706 0.57028 0.57336 0.57786 0.58310 0.58627 0.59229 0.59632 0.59935 0.60427 0.60539 0.61047 0.61317 0.61348 0.61685 0.62364 0.62651 0.63369 0.63884 0.64040 0.64783 0.65104 0.65339 0.66276 0.66493 0.67236 0.67361 0.67569 0.68387 0.68821 0.69167 0.69753 0.69919 0.70412 0.70716 0.71211 0.72235 0.72475 0.72630 0.73594 0.74373 0.74444 0.74786 0.76226 0.76852 0.77169 0.77674 0.78269 0.78823 0.79317 0.80006 0.80236 0.80865 0.81022 0.81745 0.82387 0.83571 0.83851 0.84991 0.85916 0.86209 0.86712 0.87848 0.87914 0.88716 0.89239 0.89772 0.90325 0.90544 0.91510 0.91695 0.92161 0.92747 0.93475 0.94543 0.94818 0.95075 0.95622 0.96417 0.96746 0.97490 0.98131 0.98543 0.99098 0.99789 1.00411 1.00905 1.01007 1.01958 1.02091 1.02459 1.02653 1.03003 1.03260 1.04712 1.05124 1.05918 1.06236 1.06948 1.07202 1.07533 1.08148 1.08479 1.08694 1.09321 1.09387 1.09659 1.09872 1.10159 1.10262 1.10929 1.11254 1.11603 1.11917 1.12215 1.12871 1.13039 1.13526 1.14052 1.14427 1.14631 1.14828 1.15445 1.15870 1.17042 1.17497 1.17894 1.18283 1.18406 1.19515 1.19819 1.19914 1.20062 1.20340 1.20704 1.21058 1.21602 1.21973 1.22303 1.22648 1.23431 1.23880 1.24253 1.24756 1.25113 1.25365 1.25764 1.26093 1.26255 1.26783 1.27336 1.27842 1.28616 1.29122 1.29306 1.29589 1.30628 1.30758 1.31113 1.31448 1.31721 1.31973 1.32921 1.33290 1.33912 1.33999 1.34700 1.35373 1.36113 1.36396 1.36922 1.37662 1.37872 1.38682 1.38792 1.39193 1.39678 1.39909 1.40321 1.40973 1.41196 1.41373 1.42136 1.42324 1.43030 1.43716 1.44211 1.44683 1.45178 1.45856 1.45965 1.47162 1.47828 1.48133 1.48984 1.49428 1.50688 1.50959 1.51632 1.51750 1.52349 1.53533 1.54140 1.54917 1.56230 1.56580 1.57478 1.58045 1.58897 1.59289 1.60718 1.61436 1.62549 1.63222 1.63943 1.65231 1.65516 1.66096 1.66684 1.67423 1.68176 1.70538 1.72088 1.72751 1.73430 1.73591 1.74480 1.75369 1.75670 1.77178 1.78779 1.79376 1.79999 1.80851 1.81674 1.82569 1.83472 1.84079 1.84816 1.85302 1.86137 1.87668 1.88074 1.88344 1.89423 1.90820 1.91739 1.91950 1.92337 1.93352 1.93914 1.94333 1.94651 1.95879 1.96465 1.97770 1.98426 1.99326 1.99685 2.00275 2.00978 2.01621 2.02652 2.04225 2.05728 2.05997 2.06656 2.08010 2.09824 2.10710 2.11747 2.13666 2.15066 2.15920 2.16598 2.17426 2.18365 2.20640 2.21987 2.24098 2.24611 2.25709 2.27131 2.29109 2.29897 2.30415 2.31389 2.31714 2.32557 2.33421 2.34843 2.35778 2.37621 2.38785 2.39529 2.40281 2.41897 2.42485 2.44398 2.45435 2.46375 2.46684 2.48847 2.51216 2.51442 2.52317 2.53369 2.53886 2.54178 2.56472 2.56969 2.57456 2.59157 2.60080 2.61168 2.61895 2.62835 2.63940 2.64545 2.66443 2.67324 2.67601 2.67929 2.68588 2.68933 2.69513 2.69940 2.70137 2.71446 2.71924 2.72942 2.73161 2.73560 2.74702 2.74919 2.75112 2.75291 2.76502 2.77766 2.77894 2.78277 2.78708 2.79163 2.79405 2.79765 2.79981 2.80331 2.80549 2.80943 2.81616 2.81918 2.82374 2.83253 2.83502 2.85004 2.85326 2.86164 2.86815 2.87325 2.87811 2.88665 2.89720 2.90751 2.92035 2.93432 2.93672 2.94534 2.94658 2.95128 2.95942 2.96991 2.98519 2.98773 2.99305 2.99701 3.00546 3.01134 3.03084 3.03996 3.04705 3.05026 3.05530 3.05909 3.06539 3.07170 3.07877 3.09500 3.10415 3.10626 3.11340 3.12661 3.13407 3.14507 3.15775 3.15793 3.16904 3.17560 3.17801 3.18712 3.19456 3.20112 3.20877 3.21172 3.22176 3.22571 3.22870 3.23290 3.24283 3.24529 3.24922 3.25942 3.26615 3.27027 3.27762 3.27902 3.28731 3.29209 3.29975 3.30268 3.31077 3.31771 3.32729 3.33423 3.35731 3.36336 3.36616 3.38075 3.38845 3.39888 3.40700 3.41351 3.41970 3.42131 3.43148 3.43780 3.45227 3.45577 3.46050 3.47140 3.47451 3.47663 3.49037 3.49158 3.51246 3.52156 3.52670 3.53739 3.54518 3.55492 3.56225 3.56595 3.57444 3.58130 3.59391 3.59885 3.61037 3.61892 3.62849 3.63214 3.64223 3.65180 3.65742 3.66220 3.66969 3.69119 3.69639 3.69807 3.70540 3.71258 3.72427 3.73413 3.74172 3.76452 3.77631 3.79925 3.80708 3.82095 3.84594 3.85327 3.86759 3.87032 3.88121 3.90612 3.91952 3.94913 3.96438 3.98869 4.01371 4.02513 4.03661 4.04328 4.05135 4.05858 4.06973 4.07114 4.09054 4.09767 4.10195 4.10314 4.11149 4.12725 4.13884 4.13910 4.14745 4.15477 4.15814 4.16484 4.16697 4.17216 4.17697 4.18500 4.19042 4.19919 4.21210 4.21701 4.22222 4.23285 4.23901 4.25086 4.25793 4.26455 4.27050 4.28606 4.28962 4.30134 4.31004 4.31394 4.32499 4.33985 4.34666 4.35986 4.36323 4.36967 4.37499 4.38478 4.39288 4.39316 4.39837 4.41265 4.42868 4.44121 4.44213 4.44780 4.45223 4.45738 4.46129 4.47518 4.47639 4.49682 4.50355 4.50744 4.51160 4.51620 4.53067 4.55031 4.56710 4.57228 4.57876 4.60156 4.61383 4.63585 4.63798 4.64018 4.66372 4.67098 4.68271 4.69371 4.69558 4.71154 4.72343 4.73778 4.75574 4.76406 4.78098 4.82126 4.83742 4.85446 4.87690 4.89087 4.89574 4.92050 4.92493 4.93309 4.94389 4.96670 5.08939 5.10592 5.14194 5.15159 5.20207 5.20925 5.32998 5.33794 5.37762 5.48333 5.51733 5.53008 5.56141 5.59083 5.65300 5.67030 5.67452 5.70022 5.71232 5.72375 5.74327 5.78384 5.80768 5.81745 5.83985 5.85480 5.86631 5.89460 5.93850 6.01080 6.03132 6.07505 6.10008 6.12012 6.21914 6.43964 6.49097 6.55138 6.97553 6.98622 6.99060 6.99826 7.01682 7.02229 7.03953 7.04053 7.04596 7.05588 7.06135 7.06760 7.09199 7.10402 7.11261 7.13250 7.15954 7.16502 7.17178 7.18094 7.18883 7.20168 7.21096 7.21303 7.21626 7.22620 7.24385 7.25294 7.28514 7.29092 7.29467 7.30643 7.30953 7.32003 7.33265 7.33653 7.34560 7.35658 7.35838 7.36595 7.37239 7.39474 7.40461 7.41603 7.42717 7.45248 7.45752 7.47832 7.49328 7.51784 7.52298 7.52734 7.53643 7.54334 7.57181 7.62376 7.66685 7.70534 7.71461 7.74821 7.75638 7.75890 7.76458 7.76829 7.79744 7.80702 7.81965 7.82873 7.82981 7.84598 7.85100 7.87171 7.87425 7.87625 7.88776 7.89384 7.91456 7.92687 7.93219 7.97083 8.02062 8.03805 8.07110 8.07912 8.09898 8.10793 8.16114 8.17723 8.18222 8.21051 8.23423 8.30242 8.31050 8.32773 8.33869 8.36217 8.37809 8.39949 8.40633 8.43601 8.56014 8.62979 9.20059 9.28974 9.32551 10.34643 10.36213 10.95939 11.00841 11.03347 23.85334 23.86728 24.14632 24.20730 24.26564 24.33947 24.43515 24.73706 24.82978 24.84211 24.92427 24.99033 25.16396 25.24787 25.31070 25.32175 25.34552 25.57534 25.58668 25.70256 25.71170 35.70735 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 -0.603816 -0.189894 0.445599 -0.068889 0.494269 -0.445178 -0.325725 -0.100955 -0.288362 -0.076924 -0.350991 -0.108704 0.101372 -0.226901 -0.328295 -0.103177 0.989461 -0.396847 0.089179 -0.477467 -0.504547 -0.296430 0.179619 0.199129 0.210876 0.194414 0.169930 0.185455 0.191473 0.196520 0.149840 0.147036 0.153574 0.144938 0.139800 0.148718 0.152416 0.168371 0.131908 0.138591 0.146035 0.147411 0.148063 0.329105 1.00000 -1.7867 5.0644 0.1473 5.3724 -71.7906 -89.6777 -130.7399 -3.8838 -6.2014 -2.5813 25.6121 7.7250 -33.3372 -3.8838 -6.2014 -2.5813 27.1916 46.6626 -0.7639 -13.5524 -20.0092 3.2136 -9.5757 17.8996 1.6697 13.4553 -7758.7560 -1734.8869 -430.1401 -95.7456 -349.8235 -13.8611 -27.0306 -1.5246 -4.5750 -1753.6145 -1903.5570 -419.9368 -48.4894 -21.3337 -5.3504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF29 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.3318006 RMSD=5.090e-09 Dipole=1.6836479,-1.1031713,0.644898 Quadrupole=4.002776,2.2786029,-6.2813789,-2.6125595,17.6992379,13.7041549 PG=C01 [X(C21H22N1)] 0 1.6978331516 -1.136538364 0.6415295677 0 1.7255685844 0.0189131668 -0.3639233586 0 1.1120088221 1.2615238831 0.2120431185 0 1.7345937754 1.9301034143 1.3140859347 0 1.0595841613 3.0501301633 1.8994425251 0 0.268495826 -1.5924535287 1.0035176106 0 -0.0754339279 1.7363727697 -0.3051477865 0 2.5668835686 -2.2708834043 0.195529472 0 2.9922288722 1.5476889848 1.8585629468 0 -0.1670772338 3.4943119413 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