Gaussian 16 GINC-CIBELES24 APULGAR Optimization terbinafine CONF273 gas EM64L-G16RevC.01 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 79 79 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C21H26N)] C1[X(C21H26N)] 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:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.7359,-2.7376,1.8861;2.5741,-2.5618,.7066;1.9834,-1.5272,-.2101;1.9668,-.1533,.1632;1.3293,.7906,-.6822;-3.7218,1.0278,-1.8386;.3822,.2804,2.8854;1.4093,-1.8976,-1.4001;2.5382,.3131,1.3682;2.3655,-3.5649,2.9036;.7684,.3653,-1.9043;.8119,-.954,-2.257;1.2684,2.153,-.2845;-5.1418,.935,-1.2496;-3.5739,.0644,-3.0231;-3.4272,2.4704,-2.276;-.5998,.7737,2.0619;2.4776,1.6487,1.7174;1.833,2.5795,.8821;-2.7839,.6561,-.7931;-1.0494,-.015,1.0139;-1.9951,.3611,.0815;2.7319,-3.4971,.1531;3.5678,-2.248,1.0387;.7275,.8477,3.7387;.7423,-.7411,2.785;1.4244,-2.9394,-1.6964;3.0664,-.3721,2.0165;1.6762,-3.7167,3.7325;3.2457,-3.0561,3.2986;2.6855,-4.5493,2.5429;.3074,1.0958,-2.5572;.3868,-1.2824,-3.1958;.7779,2.8618,-.9406;-5.3751,-.0766,-.9199;-5.86,1.2123,-2.0217;-5.2725,1.6125,-.4069;-2.5668,.0969,-3.439;-3.7903,-.9629,-2.7322;-4.2714,.3457,-3.8121;-4.1353,2.7635,-3.0513;-3.5264,3.1693,-1.4464;-2.423,2.5653,-2.6893;-.9917,1.7727,2.1932;2.9638,1.9858,2.6238;1.7961,3.623,1.1625;-.6401,-1.0179,.9188;.873,-3.1826,1.5968; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516445/Gau-2226062.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516445/" 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 terbinafine CONF273 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 26 2 10 26 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 26 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 28 1.4576 1.4547 2.4044 1.0131 1.5032 1.0982 1.0937 1.4238 1.3722 1.4184 1.4128 1.4104 1.4206 1.5401 1.5339 1.536 1.453 1.3732 1.0813 1.0878 1.4077 1.0832 1.3818 2.5188 1.0811 1.0887 1.0908 1.0961 1.3663 1.0828 1.0816 1.3644 1.0832 1.0892 1.0903 1.0891 1.0901 1.0894 1.0901 1.0901 1.0893 1.0901 1.3866 1.0811 1.407 1.0825 1.0812 1.2141 1.3803 1.0873 2.4755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 10 10 26 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 17 17 25 3 3 12 4 4 4 18 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 7 7 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 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 26 26 26 26 26 10 26 48 26 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 25 26 26 12 27 27 18 26 28 26 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 7 9 28 9 28 112.6907 116.1075 108.1601 112.9255 108.5726 96.8651 110.5168 112.8144 108.1349 109.5954 110.1627 105.4796 120.5884 120.4945 118.8787 119.4127 122.5137 118.0578 119.6372 119.3839 120.9788 110.2686 110.0193 107.7296 110.5818 109.4347 108.7438 120.8728 121.2501 117.3718 121.6378 119.407 118.9514 121.1266 93.0512 119.9851 103.363 118.8475 109.7483 109.7113 114.0109 107.4684 108.0716 107.606 120.146 119.2346 120.6192 120.2405 119.4476 120.3119 121.4228 118.5178 120.0472 111.6689 108.7341 111.661 108.0215 108.5296 108.0982 111.409 111.5293 109.5819 108.2726 107.8899 108.0285 109.2902 111.6112 111.4938 108.0613 107.7786 108.4719 118.7366 121.2243 119.9877 120.6291 119.534 119.7958 119.3681 120.6178 120.0118 125.291 117.9475 116.7554 162.0015 80.9437 67.6512 83.9682 101.5074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 A91 A92 6 20 6 20 20 22 20 22 22 21 22 21 32 11 32 11 -1 -1 -2 -2 179.7196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8229 179.269 181.8872 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 10 10 10 26 26 26 48 48 48 2 2 2 26 26 26 48 48 48 2 2 2 10 10 10 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 25 25 26 26 17 17 17 25 25 25 3 3 27 27 4 4 26 26 28 28 4 4 18 18 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 26 26 26 26 26 26 12 12 12 12 18 18 18 18 18 18 26 26 26 26 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 7 9 28 7 9 28 7 9 28 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 26 28 18 26 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 1 9 28 1 9 28 11 33 11 33 19 45 19 45 19 45 1 7 1 7 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -170.7473 66.1665 -50.0944 -38.2863 -161.3726 82.3665 69.2215 -53.8648 -170.1256 -176.4263 65.7073 -55.045 49.5688 -68.2976 170.9502 -56.6332 -174.4996 64.7482 16.0281 -17.3591 -39.4055 148.3809 114.9937 92.9474 -98.0884 -131.4756 -153.522 69.6144 -108.1064 -165.4482 16.8309 -49.8209 132.4582 -176.0938 2.4263 1.6634 -179.8165 177.9775 -2.7459 0.2181 179.4947 -2.5275 177.6017 178.8867 -0.9841 -178.4251 -70.8135 3.9261 0.1141 107.7257 -177.5348 1.5101 -178.3267 -178.6212 1.542 1.2946 -179.9792 -178.5745 0.1517 58.3991 -60.6968 -179.8826 -179.3655 61.5386 -57.6472 -60.9709 179.9333 60.7474 -178.585 -57.4731 62.0952 59.5117 -179.3764 -59.8081 -60.2556 60.8563 -179.5754 -61.4521 58.0178 179.5022 60.5977 -179.9324 -58.448 -179.2205 -59.7506 61.7339 -78.5362 102.6373 161.3669 -17.4595 41.1648 -137.6617 -177.2835 5.3252 -5.6523 176.9564 62.0485 95.1729 113.0569 -126.0382 -92.9138 -75.0298 -1.2658 178.8137 179.4545 -0.4661 0.5013 -177.1635 -101.4665 80.8687 178.1763 0.5115 64.9503 -105.2047 -172.0433 17.8017 0.3737 -179.7064 -179.7917 0.1281 -0.6827 178.7634 -179.3897 0.0564 -177.7609 3.1671 -0.3366 -179.4086 -0.2191 -179.6686 177.4397 -2.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 662 A 640 A 1000 662 1771.4591507372 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.52D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 8.97D-07 NBFU= 634 Berny optimization. local minimum Step number 46 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00106 0.00236 0.00238 0.00294 0.00315 0.00340 0.00373 0.00728 0.00828 0.01410 0.01545 0.01624 0.01722 0.01868 0.01934 0.02019 0.02084 0.02136 0.02149 0.02227 0.02249 0.02257 0.02311 0.02346 0.02373 0.02481 0.02641 0.02801 0.03236 0.03470 0.03588 0.04006 0.04277 0.04385 0.04655 0.05314 0.05383 0.05434 0.05460 0.05609 0.05685 0.05713 0.05750 0.05762 0.06183 0.06228 0.06429 0.07266 0.08086 0.08299 0.09259 0.10459 0.10985 0.12166 0.13330 0.14321 0.15030 0.15744 0.15899 0.15937 0.15938 0.15982 0.15985 0.15992 0.15997 0.16000 0.16000 0.16001 0.16004 0.16014 0.16028 0.16049 0.16064 0.16104 0.16191 0.16281 0.16533 0.16558 0.16706 0.17981 0.19715 0.20360 0.22096 0.22399 0.22834 0.23800 0.24576 0.27790 0.28371 0.29091 0.30330 0.32796 0.33424 0.33822 0.34105 0.34382 0.34534 0.34710 0.34748 0.34776 0.34800 0.34802 0.34873 0.34893 0.34900 0.34922 0.34984 0.35069 0.35395 0.35593 0.35613 0.35614 0.35688 0.35702 0.35845 0.35870 0.35900 0.36446 0.37277 0.37785 0.38706 0.39762 0.41608 0.42207 0.43669 0.44746 0.45515 0.47020 0.47943 0.48681 0.48960 0.49970 0.50614 0.52433 0.52905 0.82601 0.99319 -3.30710728e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78926 2.77807 6.64473 1.92208 2.85678 2.07690 2.06400 2.71928 2.60208 2.71722 2.67162 2.66853 2.69280 2.94492 2.91888 2.92593 2.74892 2.57457 2.04617 2.04706 2.66864 2.04992 2.61275 5.39993 2.04401 2.06256 2.06551 2.07726 2.60327 2.04881 2.04762 2.58792 2.04951 2.06240 2.06464 2.06215 2.06236 2.06321 2.06401 2.06403 2.06281 2.06186 2.66217 2.04780 2.67909 2.04866 2.04719 2.30747 2.59301 2.06777 5.29417 1.96917 1.89008 1.87966 1.76146 1.89369 2.07069 1.92619 1.95785 1.88286 1.91252 1.93268 1.85039 2.11437 2.08936 2.07875 2.07793 2.14525 2.05998 2.08481 2.08466 2.11367 1.91753 1.91051 1.86126 1.93244 1.92688 1.91387 2.12223 2.11026 2.04924 2.12096 2.08406 2.07816 2.11328 1.88550 2.09217 1.48109 2.07759 1.90907 1.90831 1.98088 1.88343 1.89408 1.88560 2.10043 2.07898 2.10369 2.10314 2.08471 2.09510 2.11183 2.06939 2.10186 1.94223 1.88758 1.94229 1.89339 1.90155 1.89560 1.93904 1.93986 1.90828 1.89446 1.88994 1.89096 1.90131 1.94184 1.93692 1.89355 1.89207 1.89702 2.08656 2.10997 2.08557 2.10800 2.08795 2.08633 2.08830 2.10435 2.09050 2.16911 2.05565 2.05842 2.19889 1.12625 0.96368 1.56282 1.94037 3.20232 3.10695 3.10019 3.17715 -2.92656 1.21861 -0.81295 -0.99209 -3.13012 1.12151 1.26724 -0.87079 -2.90235 -3.05867 1.16557 -0.94085 1.21136 -0.84759 -2.95401 -0.97738 -3.03633 1.14044 1.21727 0.01136 -0.39264 -2.99455 2.08272 1.67872 -0.93033 -2.13625 -2.54025 1.39911 -1.70177 -2.71968 0.46262 -0.68454 2.49775 -3.07121 0.07758 0.02992 -3.10448 3.08273 -0.06118 -0.01899 3.12028 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0.00003 0.00007 0.00025 0.00020 0.00019 0.00030 0.00025 0.00025 0.00027 0.00022 0.00022 -0.00000 0.00000 0.00000 -0.00035 -0.00035 -0.00035 -0.00004 -0.00004 -0.00004 -0.00011 -0.00022 -0.00025 -0.00002 -0.00013 -0.00016 -0.00024 -0.00035 -0.00037 -0.00046 -0.00044 -0.00041 -0.00038 -0.00044 -0.00041 -0.00001 -0.00007 -0.00003 -0.00009 0.00005 0.00004 0.00008 0.00007 -0.00005 -0.00009 0.00001 -0.00003 0.00014 -0.00001 0.00012 0.00008 -0.00007 0.00006 0.00008 0.00007 0.00013 0.00011 -0.00002 -0.00003 -0.00007 -0.00007 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00004 0.00028 0.00020 0.00029 0.00021 0.00029 0.00020 0.00010 0.00004 0.00010 0.00004 -0.00017 -0.00015 -0.00010 -0.00017 -0.00015 -0.00010 -0.00004 -0.00004 -0.00003 -0.00003 -0.00007 0.00001 -0.00010 -0.00002 -0.00005 0.00002 0.00016 -0.00007 0.00011 -0.00012 -0.00004 -0.00005 -0.00003 -0.00003 0.00003 0.00005 0.00003 0.00005 0.00009 0.00010 0.00014 0.00015 0.00002 -0.00000 -0.00006 -0.00008 2.78926 2.77807 6.64370 1.92209 2.85678 2.07690 2.06400 2.71928 2.60206 2.71722 2.67158 2.66854 2.69280 2.94492 2.91886 2.92591 2.74894 2.57459 2.04618 2.04706 2.66867 2.04992 2.61277 5.39947 2.04401 2.06256 2.06551 2.07727 2.60327 2.04880 2.04762 2.58792 2.04951 2.06241 2.06464 2.06215 2.06237 2.06321 2.06401 2.06403 2.06281 2.06186 2.66215 2.04780 2.67910 2.04866 2.04719 2.30747 2.59302 2.06776 5.29385 1.96918 1.89045 1.87963 1.76133 1.89368 2.07048 1.92622 1.95787 1.88285 1.91254 1.93264 1.85039 2.11431 2.08943 2.07875 2.07794 2.14523 2.05999 2.08480 2.08466 2.11368 1.91754 1.91050 1.86124 1.93244 1.92689 1.91386 2.12225 2.11023 2.04925 2.12095 2.08407 2.07816 2.11327 1.88562 2.09219 1.48090 2.07757 1.90908 1.90832 1.98088 1.88342 1.89407 1.88559 2.10043 2.07898 2.10369 2.10315 2.08470 2.09511 2.11182 2.06938 2.10187 1.94223 1.88759 1.94229 1.89338 1.90155 1.89561 1.93904 1.93987 1.90830 1.89446 1.88993 1.89095 1.90132 1.94186 1.93693 1.89354 1.89206 1.89701 2.08654 2.10997 2.08559 2.10799 2.08795 2.08633 2.08829 2.10435 2.09050 2.16919 2.05561 2.05837 2.19922 1.12619 0.96357 1.56311 1.94068 3.20230 3.10706 3.10021 3.17722 -2.92631 1.21880 -0.81276 -0.99180 -3.12987 1.12175 1.26751 -0.87057 -2.90213 -3.05867 1.16557 -0.94085 1.21101 -0.84794 -2.95436 -0.97742 -3.03637 1.14040 1.21716 0.01113 -0.39289 -2.99457 2.08259 1.67856 -0.93057 -2.13660 -2.54063 1.39865 -1.70221 -2.72009 0.46223 -0.68498 2.49735 -3.07122 0.07751 0.02989 -3.10457 3.08278 -0.06114 -0.01891 3.12035 -0.02114 3.13055 3.11366 -0.01783 -3.12010 -1.46313 0.00291 0.02856 1.68553 -3.13161 0.00100 -3.12696 3.13233 0.00437 0.00458 3.13058 -3.12675 -0.00075 1.02441 -1.05359 -3.13434 -3.13326 1.07193 -1.00883 -1.06409 3.14110 1.06034 -3.12833 -1.01682 1.06991 1.04248 -3.12920 -1.04247 -1.08034 1.03117 3.11790 -1.05978 1.02690 3.14156 1.05676 -3.13975 -1.02509 -3.09596 -1.00929 1.10538 -1.29865 1.84762 2.91577 -0.22114 0.76117 -2.37575 3.12974 0.03856 -0.07143 3.12057 0.37402 1.37762 1.45015 -2.82474 -1.82114 -1.74861 -0.00150 3.11691 -3.14077 -0.02236 -0.02588 -3.12147 -1.91049 1.27711 3.13414 0.03855 1.00959 -1.27520 3.12232 0.83753 0.01063 -3.10764 3.13840 0.02013 -0.00116 3.13116 -3.12687 0.00545 -3.11466 0.02184 -0.02277 3.11373 0.01170 -3.12070 3.10732 -0.02507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001651 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.653488e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 26 2 10 26 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 26 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 28 1.476 1.4701 3.5162 1.0171 1.5117 1.099 1.0922 1.439 1.377 1.4379 1.4138 1.4121 1.425 1.5584 1.5446 1.5483 1.4547 1.3624 1.0828 1.0833 1.4122 1.0848 1.3826 2.8575 1.0816 1.0915 1.093 1.0992 1.3776 1.0842 1.0836 1.3695 1.0846 1.0914 1.0926 1.0912 1.0914 1.0918 1.0922 1.0922 1.0916 1.0911 1.4088 1.0837 1.4177 1.0841 1.0833 1.2211 1.3722 1.0942 2.8016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 10 10 26 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 17 17 25 3 3 12 4 4 4 18 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 7 7 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 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 26 26 26 26 26 10 26 48 26 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 25 26 26 12 27 27 18 26 28 26 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 7 9 28 9 28 112.8253 108.2937 107.6966 100.9244 108.5003 118.6416 110.3628 112.1765 107.8798 109.5794 110.7347 106.0196 121.1446 119.7114 119.1035 119.0564 122.9141 118.0283 119.4506 119.4425 121.1043 109.8665 109.4641 106.6422 110.7205 110.4022 109.6564 121.5948 120.9089 117.4126 121.5219 119.4079 119.0701 121.0818 108.0313 119.8725 84.8601 119.0373 109.3815 109.3382 113.496 107.9126 108.5227 108.0369 120.3459 119.117 120.5324 120.5012 119.4453 120.0402 120.9988 118.5675 120.4277 111.2816 108.1504 111.2852 108.483 108.9508 108.6101 111.0987 111.1457 109.3365 108.5448 108.2858 108.3439 108.9368 111.2591 110.9774 108.4926 108.4078 108.6913 119.5508 120.8923 119.4943 120.7794 119.6309 119.5378 119.6506 120.5701 119.7771 124.2807 117.7802 117.9386 125.9871 64.5293 55.215 89.5432 111.175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 A90 A91 6 20 6 20 22 20 22 21 22 32 11 32 -1 -1 -2 183.4795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0152 177.6276 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 10 10 10 26 26 26 48 48 48 2 2 2 26 26 26 48 48 48 2 2 2 10 10 10 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 25 25 26 26 17 17 17 25 25 25 3 3 27 27 4 4 26 26 28 28 4 4 18 18 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 26 26 26 26 26 26 12 12 12 12 18 18 18 18 18 18 26 26 26 26 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 7 9 28 7 9 28 7 9 28 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 26 28 18 26 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 1 9 28 1 9 28 11 33 11 33 19 45 19 45 19 45 1 7 1 7 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 -167.6793 69.8211 -46.5788 -56.8428 -179.3425 64.2577 72.6073 -49.8924 -166.2922 -175.2486 66.7822 -53.9066 69.4058 -48.5634 -169.2521 -55.9998 -173.969 65.3422 69.7447 0.6508 -22.4968 -171.5751 119.331 96.1835 -53.3042 -122.3982 -145.5457 80.1633 -97.5045 -155.8263 26.5059 -39.2215 143.1107 -175.9675 4.445 1.7141 -177.8733 176.6276 -3.5055 -1.0879 178.779 -1.2085 179.3724 178.3992 -1.0199 -178.7767 -83.8307 0.1598 1.6318 96.5779 -179.4317 0.0527 -179.1655 179.4619 0.2437 0.2636 179.3702 -179.1456 -0.039 58.6924 -60.3679 -179.5863 -179.5247 61.4149 -57.8035 -60.9695 179.9701 60.7517 -179.2417 -58.2612 61.2992 59.7282 -179.2912 -59.7309 -61.9002 59.0803 178.6406 -60.7218 58.8361 179.9973 60.5462 -179.8959 -58.7347 -177.3876 -57.8298 63.3315 -74.4235 105.8498 167.0444 -12.6823 43.5952 -136.1315 179.3153 2.207 -4.0985 178.7932 21.4396 78.9402 83.0932 -161.8358 -104.3352 -100.1823 -0.0838 178.5877 -179.9511 -1.2797 -1.4788 -178.8471 -109.4574 73.1742 179.576 2.2076 57.8358 -73.0598 178.8891 47.9936 0.6115 -178.052 179.8186 1.1551 -0.0684 179.3991 -179.1584 0.3091 -178.4621 1.2457 -1.3129 178.3948 0.6693 -178.8025 178.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0558577157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.7359,-2.7376,1.8861;2.5741,-2.5618,.7066;1.9834,-1.5272,-.2101;1.9668,-.1533,.1632;1.3293,.7906,-.6822;-3.7218,1.0278,-1.8386;.3822,.2804,2.8854;1.4093,-1.8976,-1.4001;2.5382,.3131,1.3682;2.3654,-3.5649,2.9036;.7684,.3653,-1.9043;.8119,-.954,-2.257;1.2684,2.153,-.2845;-5.1418,.935,-1.2496;-3.5739,.0644,-3.0231;-3.4272,2.4704,-2.276;-.5998,.7737,2.0619;2.4776,1.6487,1.7174;1.833,2.5795,.8821;-2.7839,.6561,-.7931;-1.0494,-.0151,1.0139;-1.9951,.3611,.0815;2.7319,-3.4971,.1531;3.5677,-2.248,1.0387;.7275,.8477,3.7387;.7423,-.7411,2.785;1.4243,-2.9393,-1.6964;3.0664,-.3721,2.0165;1.6762,-3.7167,3.7326;3.2457,-3.0561,3.2987;2.6855,-4.5493,2.5429;.3074,1.0958,-2.5572;.3868,-1.2824,-3.1958;.7779,2.8618,-.9406;-5.3751,-.0765,-.9199;-5.86,1.2123,-2.0217;-5.2725,1.6125,-.4069;-2.5668,.0969,-3.439;-3.7903,-.9629,-2.7322;-4.2714,.3457,-3.8122;-4.1353,2.7635,-3.0513;-3.5264,3.1693,-1.4463;-2.423,2.5653,-2.6893;-.9917,1.7727,2.1932;2.9639,1.9858,2.6238;1.7961,3.623,1.1625;-.6401,-1.0179,.9188;.873,-3.1826,1.5968; 0.000000 1.457602 0.000000 2.433120 1.503199 0.000000 3.114483 2.542626 1.423782 0.000000 4.382809 3.836228 2.454131 1.418450 0.000000 7.605166 7.681271 6.459863 6.145198 5.187293 0.000000 3.455343 4.198810 3.925978 3.179580 3.726260 6.302239 0.000000 3.407488 2.497159 1.372157 2.407703 2.783505 5.922734 4.915670 0.000000 3.196682 2.950339 2.487063 1.412785 2.427578 7.069824 2.636592 3.718154 0.000000 1.454715 2.424194 3.740765 4.394059 5.735997 8.979809 4.326661 4.713378 4.174539 0.000000 4.993046 4.317969 2.815658 2.445334 1.410360 4.539353 4.806008 2.405279 3.720723 6.411924 0.000000 4.604319 3.804325 2.427073 2.798588 2.406490 4.965628 5.305888 1.407661 4.210362 5.988494 1.366259 0.000000 5.371041 4.991713 3.749800 2.451043 1.420624 5.346360 3.786876 4.203785 2.780108 6.637969 2.463710 3.708448 0.000000 8.403747 8.694177 7.609929 7.328904 6.497535 1.540055 6.931152 7.138826 8.137653 9.687978 5.973577 6.326896 6.595807 0.000000 7.755294 7.655360 6.428795 6.395261 5.481672 1.533909 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3.811720 4.328897 5.032132 5.002793 5.213371 5.101779 6.375798 5.425586 5.051797 4.881642 6.206472 6.579352 5.647800 5.524192 3.109027 4.707555 5.492601 0.000000 1.017123 2.031224 2.732829 3.715791 4.777567 5.374959 4.707698 3.204147 4.197615 2.035837 5.035685 4.383280 5.929992 6.198723 5.157775 6.485725 4.458711 5.442660 6.210963 4.307366 3.279204 3.655012 2.354632 2.910874 5.766216 4.102080 3.128283 3.907007 2.350314 2.935258 2.472457 6.038372 5.052814 6.793819 5.786072 7.077779 6.657494 4.885336 4.637960 6.193731 7.339377 6.916208 6.304808 5.395069 6.053701 7.229168 2.323380 0.000000 C21H26N(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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.7066,-2.6613,.3302;1.9516,-2.2106,-1.0538;1.1723,-.9476,-1.3415;1.6499,.3375,-.9043;.8312,1.4988,-1.125;-3.741,-.1048,.3301;2.034,.8921,2.6281;-.0393,-1.0262,-1.9911;2.9005,.5171,-.2698;2.6451,-3.7063,.7643;-.4084,1.3589,-1.7866;-.8318,.1206,-2.2168;1.2902,2.7735,-.6833;-4.6043,-.2016,1.6239;-4.0108,-1.328,-.5737;-4.0738,1.211,-.415;.7272,1.0007,2.2583;3.3112,1.7662,.1576;2.5006,2.9093,-.0573;-2.3506,-.0869,.7574;.0874,-.0909,1.6388;-1.2128,-.0775,1.2006;1.6908,-2.9808,-1.7932;3.0242,-2.037,-1.165;2.5612,1.7137,3.0965;2.5691,-.0427,2.5126;-.3948,-1.9897,-2.3404;3.5443,-.3348,-.0974;2.3625,-4.0566,1.7586;3.6513,-3.2846,.8298;2.6819,-4.5711,.0867;-1.0151,2.2401,-1.9623;-1.7691,.0235,-2.7519;.666,3.6414,-.8663;-4.3868,-1.1165,2.1778;-5.6566,-.2162,1.3305;-4.4368,.6564,2.277;-3.4055,-1.2873,-1.4809;-3.7901,-2.2606,-.0506;-5.0636,-1.3377,-.8643;-5.131,1.2053,-.6894;-3.8844,2.0817,.2155;-3.4817,1.3041,-1.3268;.1867,1.9303,2.3919;4.2829,1.8801,.6245;2.847,3.8831,.267;.6678,-1.0071,1.494;.7628,-3.0383,.3701; 0.3724592 0.2176458 0.1925609 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.72D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.81D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 -1.22001505e-01 2.91506562e-01 8.89441085e-01 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 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 1 1 1 1 -0.005080495 0.002397292 0.002294505 0.005750884 -0.000495531 -0.005087394 0.001402291 -0.000705655 0.001301449 0.003616651 -0.002075163 0.002521230 -0.001701411 0.002998502 -0.003787725 0.002811538 -0.001166197 0.002431419 0.001154385 -0.001157841 0.005290300 -0.001048849 -0.004616698 -0.003884437 0.003772799 -0.004119751 0.001835484 0.002560478 -0.003582459 0.006863253 -0.001505911 0.004739347 -0.002657316 -0.001333324 -0.003578346 -0.003813865 -0.001937693 0.003117854 -0.003752418 -0.006042123 -0.000209103 0.001987802 0.000306644 -0.003448018 -0.004731523 0.000606429 0.005597995 -0.002124964 -0.000462147 -0.000002137 0.002595404 0.002915215 0.004205818 0.003197890 0.001248932 0.004618814 0.002698699 -0.001205400 0.000453020 -0.001787309 -0.005293348 -0.001731443 -0.003176524 0.002967378 -0.001529724 0.003381030 -0.000133956 -0.001295086 -0.000357874 0.000543965 0.000565433 0.000657131 0.000408003 0.000765563 0.000820410 0.000154615 -0.000155650 -0.000602574 0.000055715 -0.001147637 -0.000210146 -0.000425040 -0.000510448 -0.000073655 -0.001532966 -0.000250092 0.001553976 0.001571907 0.001263934 0.000478178 0.000643056 -0.002023865 -0.001560507 -0.000499882 0.000800497 -0.000314807 -0.000621750 -0.000548465 -0.001226208 -0.000718283 0.000492822 -0.000811386 0.000164640 -0.001728255 0.000428802 -0.000860887 0.000538292 -0.001579439 0.000276601 0.001195744 0.001384859 0.001646371 0.000380739 -0.000288245 -0.000326607 -0.001505828 0.000977651 -0.001326520 0.000735754 -0.001034252 -0.001345369 0.000164843 -0.001274540 -0.000162432 0.000749813 0.001639248 0.001679146 -0.000309259 -0.000466122 -0.000372131 0.001292609 -0.000258889 0.000093769 0.000327758 0.001117926 -0.000125083 0.001280976 0.000548875 0.000841056 -0.000225367 -0.000224365 -0.003130861 -0.000565400 -0.000919038 0.006863253 0.002282221 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.597498031824 -870.597498474787 -0.000000442963 -870.597498475142 -0.000000000355 -870.597498480969 -0.000000005827 -870.597498481148 -0.000000000179 -870.597498481537 -0.000000000389 -870.597498481464 0.000000000073 -870.597498481446 0.000000000018 -870.597498481 8 8.665040838507e+02 -5.588171268852e+03 2.056178808778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT261178.200S 2024-10-28T22:02:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H H H -0.242420 -0.525913 0.329651 0.379460 0.346117 0.510678 -0.265983 -0.246090 -0.355456 -0.301099 -0.041603 -0.285851 0.013799 -0.513691 -0.544807 -0.542827 -0.247097 -0.355777 -0.498162 0.048813 -0.235630 0.285840 0.158309 0.159040 0.191796 0.272192 0.139119 0.163627 0.156008 0.144967 0.138955 0.123739 0.148528 0.143640 0.166786 0.171786 0.165266 0.147222 0.164056 0.168970 0.171212 0.163219 0.143720 0.165030 0.165427 0.154353 0.188504 0.212576 1.00000 -14.42205 -10.37441 -10.34955 -10.34507 -10.33757 -10.33278 -10.31974 -10.31481 -10.31459 -10.31378 -10.31171 -10.30845 -10.30533 -10.30333 -10.30123 -10.30089 -10.29800 -10.29773 -10.29247 -10.28300 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2.57554 2.59324 2.59973 2.60348 2.61008 2.61781 2.63245 2.63469 2.64512 2.64813 2.65414 2.65677 2.66292 2.67387 2.68125 2.68428 2.68877 2.70544 2.71171 2.72094 2.72551 2.73481 2.74692 2.75724 2.76482 2.76711 2.78364 2.78739 2.79272 2.80311 2.80586 2.81725 2.82823 2.83702 2.83878 2.85193 2.87155 2.87954 2.89024 2.90329 2.90919 2.91410 2.92509 2.93061 2.94108 2.97132 2.98582 2.99485 3.01593 3.02177 3.05755 3.07951 3.08748 3.09672 3.09905 3.11078 3.13379 3.16585 3.17892 3.21777 3.25707 3.29608 3.30447 3.32938 3.37630 3.39849 3.40677 3.42477 3.46636 3.48859 3.49997 3.50647 3.52715 3.55290 3.59655 3.61863 3.65721 3.67552 3.68203 3.68603 3.70683 3.71336 3.71659 3.71795 3.72433 3.74834 3.76970 3.87433 3.92046 3.92766 3.95333 4.01160 4.09643 4.11547 4.15879 4.17089 4.18675 4.23994 4.26718 4.31403 4.65714 4.70591 4.71743 4.75628 23.39422 23.49617 23.66952 23.71399 23.74708 23.77646 23.82375 23.83298 23.84441 23.85383 23.85478 23.86239 23.88567 23.90393 23.91971 23.99758 24.00597 24.01642 24.06449 24.07375 24.99460 35.46400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H H H -0.266634 -0.608117 0.538877 0.389956 0.172202 0.312890 -0.244112 -0.298395 -0.599999 -0.306924 -0.121212 0.003762 0.028498 -0.500882 -0.556683 -0.495475 -0.335779 -0.411897 -0.347845 0.306948 -0.105657 0.165273 0.161117 0.149980 0.192841 0.195025 0.135786 0.145020 0.153332 0.149753 0.139476 0.141021 0.144129 0.141107 0.169558 0.175979 0.168516 0.136812 0.165649 0.171157 0.172350 0.165146 0.136538 0.166762 0.161546 0.154743 0.256963 0.230899 1.00000 -1.61809728e-01 6.26752375e-02 1.06137461e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4113 0.1593 2.6977 2.7336 -84.2823 -105.3640 -118.9643 1.0473 9.3076 4.6809 18.5879 -2.4938 -16.0941 1.0473 9.3076 4.6809 -59.9191 -10.5225 27.0013 33.5239 0.4541 33.5192 2.2606 1.0479 8.3677 14.2545 -4330.8022 -2163.0858 -1577.7654 25.0003 59.8147 -18.8246 -1.8918 87.7024 44.8465 -1142.6974 -1054.6004 -632.7938 36.3381 42.1867 3.8542 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -870.5974985 7.064E-9 6.3E-6 -0.0788406,-1.4150234,1.493864,-0.8727843,14.9595848,1.6526533 C01 [X(C21H26N1)] -0.6898895 0.177771 0.8056529 0.000022347 -0.000014848 -0.000016469 -0.000020956 -0.000004094 0.000014135 0.000003367 0.000006085 -0.000002403 0.000008139 -0.000002499 0.000001490 0.000001094 0.000003609 0.000002040 0.000008228 -0.000002142 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AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.927,-2.6846,1.3034;1.9205,-2.3912,.2519;1.5732,-1.1006,-.4545;1.9003,.1758,.124;1.4721,1.3753,-.5432;-3.3332,.3096,-1.7125;.4213,1.0328,3.288;.8901,-1.139,-1.6494;2.6365,.3095,1.3236;1.3572,-3.7584,2.2107;.7644,1.2773,-1.7613;.4848,.0435,-2.3065;1.7799,2.6433,.0294;-4.7546,.4107,-1.0817;-3.2313,-.9676,-2.5751;-3.057,1.5711,-2.5668;-.4668,1.2151,2.2711;2.9082,1.5548,1.8592;2.4815,2.7362,1.2018;-2.3899,.2514,-.6067;-.8099,.1269,1.4448;-1.668,.2075,.3771;1.9984,-3.2042,-.4836;2.9011,-2.32,.7275;.7167,1.8483,3.9362;.8171,.0496,3.5116;.6585,-2.0982,-2.0999;2.9814,-.573,1.8453;.5507,-3.9865,2.91;2.219,-3.4185,2.7908;1.6407,-4.6843,1.6906;.456,2.1855,-2.2667;-.0308,-.0253,-3.257;1.4591,3.5391,-.4912;-4.9772,-.4618,-.465;-5.4847,.4566,-1.8932;-4.8545,1.3103,-.4721;-2.238,-1.0654,-3.0165;-3.4372,-1.8609,-1.982;-3.9626,-.9165,-3.3848;-3.8001,1.6281,-3.3652;-3.125,2.4793,-1.965;-2.066,1.526,-3.021;-.8774,2.1955,2.06;3.4909,1.6309,2.7703;2.72,3.704,1.626;-.3583,-.8447,1.6674;.0673,-2.9752,.8441; Gaussian 16 GINC-CIBELES24 APULGAR Optimization terbinafine CONF273 gas EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.927,-2.6846,1.3034;1.9205,-2.3912,.2519;1.5732,-1.1006,-.4545;1.9003,.1757,.124;1.4721,1.3753,-.5432;-3.3332,.3096,-1.7125;.4213,1.0328,3.288;.8901,-1.139,-1.6494;2.6365,.3095,1.3236;1.3572,-3.7584,2.2107;.7644,1.2773,-1.7613;.4848,.0435,-2.3065;1.7799,2.6433,.0294;-4.7546,.4107,-1.0817;-3.2313,-.9676,-2.5751;-3.057,1.5711,-2.5668;-.4668,1.2151,2.2711;2.9082,1.5548,1.8592;2.4815,2.7362,1.2018;-2.3899,.2514,-.6067;-.8099,.1269,1.4448;-1.668,.2075,.3771;1.9984,-3.2042,-.4836;2.9011,-2.32,.7275;.7167,1.8483,3.9362;.8171,.0496,3.5116;.6585,-2.0982,-2.0999;2.9814,-.573,1.8453;.5507,-3.9865,2.91;2.219,-3.4185,2.7908;1.6407,-4.6843,1.6906;.456,2.1855,-2.2667;-.0308,-.0253,-3.257;1.4591,3.5391,-.4912;-4.9772,-.4618,-.465;-5.4847,.4566,-1.8932;-4.8545,1.3103,-.4721;-2.238,-1.0654,-3.0165;-3.4372,-1.8609,-1.982;-3.9626,-.9165,-3.3848;-3.8001,1.6281,-3.3652;-3.125,2.4793,-1.965;-2.066,1.526,-3.021;-.8774,2.1955,2.06;3.4909,1.6309,2.7703;2.72,3.704,1.626;-.3583,-.8447,1.6674;.0673,-2.9752,.8441; Optimization terbinafine CONF273 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 26 2 10 26 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 26 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 28 1.476 1.4701 3.5162 1.0171 1.5117 1.099 1.0922 1.439 1.377 1.4379 1.4138 1.4121 1.425 1.5584 1.5446 1.5483 1.4547 1.3624 1.0828 1.0833 1.4122 1.0848 1.3826 2.8575 1.0816 1.0915 1.093 1.0992 1.3776 1.0842 1.0836 1.3695 1.0846 1.0914 1.0926 1.0912 1.0914 1.0918 1.0922 1.0922 1.0916 1.0911 1.4088 1.0837 1.4177 1.0841 1.0833 1.2211 1.3722 1.0942 2.8016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 2 10 10 26 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 17 17 25 3 3 12 4 4 4 18 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 7 7 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 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 26 26 26 26 26 10 26 48 26 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 25 26 26 12 27 27 18 26 28 26 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 7 9 28 9 28 112.8253 108.2937 107.6966 100.9244 108.5003 118.6416 110.3628 112.1765 107.8798 109.5794 110.7347 106.0196 121.1446 119.7114 119.1035 119.0564 122.9141 118.0283 119.4506 119.4425 121.1043 109.8665 109.4641 106.6422 110.7205 110.4022 109.6564 121.5948 120.9089 117.4126 121.5219 119.4079 119.0701 121.0818 108.0313 119.8725 84.8601 119.0373 109.3815 109.3382 113.496 107.9126 108.5227 108.0369 120.3459 119.117 120.5324 120.5012 119.4453 120.0402 120.9988 118.5675 120.4277 111.2816 108.1504 111.2852 108.483 108.9508 108.6101 111.0987 111.1457 109.3365 108.5448 108.2858 108.3439 108.9368 111.2591 110.9774 108.4926 108.4078 108.6913 119.5508 120.8923 119.4943 120.7794 119.6309 119.5378 119.6506 120.5701 119.7771 124.2807 117.7802 117.9386 125.9871 64.5293 55.215 89.5432 111.175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 A91 A92 6 20 6 20 20 22 20 22 22 21 22 21 32 11 32 11 -1 -1 -2 -2 183.4795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0152 177.6276 182.0372 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 10 10 10 26 26 26 48 48 48 2 2 2 26 26 26 48 48 48 2 2 2 10 10 10 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 25 25 26 26 17 17 17 25 25 25 3 3 27 27 4 4 26 26 28 28 4 4 18 18 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 26 26 26 26 26 26 12 12 12 12 18 18 18 18 18 18 26 26 26 26 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 3 23 24 29 30 31 29 30 31 29 30 31 7 9 28 7 9 28 7 9 28 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 26 28 18 26 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 1 9 28 1 9 28 11 33 11 33 19 45 19 45 19 45 1 7 1 7 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -167.6793 69.8211 -46.5788 -56.8428 -179.3425 64.2577 72.6073 -49.8924 -166.2922 -175.2486 66.7822 -53.9066 69.4058 -48.5634 -169.2521 -55.9998 -173.969 65.3422 69.7447 0.6508 -22.4968 -171.5751 119.331 96.1835 -53.3042 -122.3982 -145.5457 80.1633 -97.5045 -155.8263 26.5059 -39.2215 143.1107 -175.9675 4.445 1.7141 -177.8733 176.6276 -3.5055 -1.0879 178.779 -1.2085 179.3724 178.3992 -1.0199 -178.7767 -83.8307 0.1598 1.6318 96.5779 -179.4317 0.0527 -179.1655 179.4619 0.2437 0.2636 179.3702 -179.1456 -0.039 58.6924 -60.3679 -179.5863 -179.5247 61.4149 -57.8035 -60.9695 179.9701 60.7517 -179.2417 -58.2612 61.2992 59.7282 -179.2912 -59.7309 -61.9002 59.0803 178.6406 -60.7218 58.8361 179.9973 60.5462 -179.8959 -58.7347 -177.3876 -57.8298 63.3315 -74.4235 105.8498 167.0444 -12.6823 43.5952 -136.1315 179.3153 2.207 -4.0985 178.7932 21.4396 78.9402 83.0932 -161.8358 -104.3352 -100.1823 -0.0838 178.5877 -179.9511 -1.2797 -1.4788 -178.8471 -109.4574 73.1742 179.576 2.2076 57.8358 -73.0598 178.8891 47.9936 0.6115 -178.052 179.8186 1.1551 -0.0684 179.3991 -179.1584 0.3091 -178.4621 1.2457 -1.3129 178.3948 0.6693 -178.8025 178.0401 -1.4317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00098 0.00214 0.00215 0.00243 0.00304 0.00347 0.00362 0.00377 0.00565 0.01102 0.01164 0.01421 0.01509 0.01646 0.01708 0.01765 0.01796 0.01894 0.01972 0.02047 0.02128 0.02201 0.02262 0.02338 0.02449 0.02542 0.02584 0.02649 0.02783 0.02849 0.03070 0.03924 0.04066 0.04258 0.04367 0.04482 0.04515 0.04568 0.04594 0.04633 0.04735 0.04753 0.04800 0.04894 0.05045 0.05472 0.05792 0.06334 0.07056 0.07482 0.08239 0.09629 0.09984 0.10735 0.11059 0.11292 0.11429 0.11584 0.11823 0.11943 0.12007 0.12050 0.12141 0.12265 0.12438 0.12532 0.12540 0.12632 0.12836 0.13200 0.13604 0.14448 0.14646 0.14867 0.15035 0.15830 0.16287 0.16670 0.17357 0.17395 0.17461 0.17700 0.18733 0.18818 0.19113 0.19817 0.20417 0.25616 0.26172 0.26287 0.27029 0.27282 0.27623 0.28517 0.31281 0.31399 0.31906 0.32373 0.32641 0.33014 0.33416 0.33529 0.33538 0.33554 0.33561 0.33593 0.33757 0.33820 0.33883 0.34209 0.34357 0.34431 0.34570 0.35187 0.35215 0.35532 0.35624 0.35683 0.35707 0.35795 0.35931 0.35969 0.36384 0.37917 0.38488 0.39549 0.40747 0.43430 0.44485 0.46873 0.47531 0.49536 0.49660 0.50635 0.54667 0.73005 0.97758 Angle between quadratic step and forces= 68.50 degrees. 1 2 3 0.00103992 0.00000111 0.00000000 0.00000038 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78926 2.77807 6.64473 1.92208 2.85678 2.07690 2.06400 2.71928 2.60208 2.71722 2.67162 2.66853 2.69280 2.94492 2.91888 2.92593 2.74892 2.57457 2.04617 2.04706 2.66864 2.04992 2.61275 5.39993 2.04401 2.06256 2.06551 2.07726 2.60327 2.04881 2.04762 2.58792 2.04951 2.06240 2.06464 2.06215 2.06236 2.06321 2.06401 2.06403 2.06281 2.06186 2.66217 2.04780 2.67909 2.04866 2.04719 2.30747 2.59301 2.06777 5.29417 1.96917 1.89008 1.87966 1.76146 1.89369 2.07069 1.92619 1.95785 1.88286 1.91252 1.93268 1.85039 2.11437 2.08936 2.07875 2.07793 2.14525 2.05998 2.08481 2.08466 2.11367 1.91753 1.91051 1.86126 1.93244 1.92688 1.91387 2.12223 2.11026 2.04924 2.12096 2.08406 2.07816 2.11328 1.88550 2.09217 1.48109 2.07759 1.90907 1.90831 1.98088 1.88343 1.89408 1.88560 2.10043 2.07898 2.10369 2.10314 2.08471 2.09510 2.11183 2.06939 2.10186 1.94223 1.88758 1.94229 1.89339 1.90155 1.89560 1.93904 1.93986 1.90828 1.89446 1.88994 1.89096 1.90131 1.94184 1.93692 1.89355 1.89207 1.89702 2.08656 2.10997 2.08557 2.10800 2.08795 2.08633 2.08830 2.10435 2.09050 2.16911 2.05565 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2.455329 3.592846 5.987462 5.759762 0.000000 3.307743 3.901107 3.285278 3.015326 3.273919 4.045903 2.394560 3.750567 3.453355 4.514152 3.752468 3.969309 3.878553 4.693055 4.818826 4.819593 1.408759 4.004399 4.207199 2.592432 0.000000 3.994558 4.432402 3.592785 3.577440 3.474348 2.673939 3.676887 3.530432 4.408501 5.314295 3.410830 3.444289 4.235819 3.420041 3.541270 3.529221 2.458659 4.995368 4.928711 1.221062 1.372164 0.000000 2.147363 1.099050 2.146357 3.435527 4.610011 6.502563 5.887671 2.617742 4.002375 2.824462 4.820720 4.020131 5.874037 7.682994 6.060276 7.259496 5.761544 5.381894 6.193702 5.586836 4.764565 5.081630 0.000000 2.088415 1.092220 2.155799 2.755851 4.160812 7.192748 4.893604 3.329990 2.709195 2.579222 4.868351 4.542039 5.136099 8.327078 7.095301 7.841721 5.120790 4.036751 5.095725 6.032126 4.502577 5.233346 1.750256 0.000000 5.246257 5.744291 5.357919 4.327918 4.567223 7.118766 1.082789 6.336632 3.588778 5.901061 5.726184 6.502450 4.126192 7.561811 8.118690 7.523705 2.138762 3.033584 3.373308 5.730530 3.391277 4.587574 6.834110 5.695819 0.000000 3.516237 4.219089 4.198135 3.558804 4.316078 6.677124 1.083260 5.296631 2.857519 4.060094 5.414205 5.827582 4.447549 7.229983 7.380544 7.366860 2.132086 3.060902 3.914482 5.223595 2.631463 4.003190 5.286219 4.208245 1.850923 0.000000 3.463945 2.685092 2.130641 3.414545 3.892346 4.677745 6.236163 1.084772 4.629257 4.671855 3.394113 2.158615 5.317282 6.052517 4.078563 5.242749 5.599088 5.837886 6.131557 4.128240 4.435347 4.106655 2.373030 3.615691 7.212013 6.010629 0.000000 2.995455 2.640124 2.747716 2.166094 3.432031 7.301444 3.348823 4.111747 1.081645 3.594176 4.620186 4.883657 3.884069 8.329511 7.635012 7.779836 3.907548 2.129159 3.408052 5.961734 3.876086 4.937766 3.648671 2.075523 3.919674 2.801555 4.825630 0.000000 2.101762 3.389111 4.548973 5.187184 6.443757 7.410034 5.035186 5.386214 5.032139 1.091457 7.040853 6.592122 7.332316 7.963345 7.314592 8.596332 5.338516 6.112926 7.199963 6.242851 4.573541 5.378414 3.771440 3.614441 5.926704 4.089328 5.355022 4.323585 0.000000 2.102392 2.755063 4.040004 4.486874 5.886799 8.062617 4.826345 5.165052 4.028063 1.093021 6.699879 6.401194 6.675660 8.848172 8.031551 9.024198 5.380897 5.106587 6.361938 6.800926 4.853390 5.838022 3.288791 2.434960 5.595423 3.809549 5.300739 3.093906 1.766300 0.000000 2.158249 2.721424 4.177187 5.112889 6.460426 7.826898 6.060075 4.928321 5.105329 1.099241 6.944376 6.297992 7.514865 8.633925 7.466370 8.906388 6.291379 6.368819 7.483940 6.773757 5.404910 6.049999 2.654363 2.847068 6.969365 5.138498 4.692638 4.327125 1.778173 1.773996 0.000000 6.056918 5.425428 3.915498 3.441114 2.158586 4.264285 5.673225 3.409094 4.600505 7.495989 1.084181 2.142602 2.689702 5.630705 4.861455 3.578925 4.731295 4.840970 4.054224 3.820412 4.429044 3.926068 5.882848 5.936713 6.217543 6.171087 4.291747 5.558420 8.056108 7.751938 8.016155 0.000000 5.365349 4.660236 3.403456 3.898884 3.403670 3.661062 6.645409 2.161666 5.311167 6.764501 2.136906 1.083556 4.604400 5.218843 3.405328 3.490362 5.682272 6.108246 5.815361 3.558865 4.768369 3.992679 4.681356 5.453319 7.470678 6.821940 2.472012 5.950349 7.352586 7.290521 6.998505 2.470897 0.000000 6.499058 5.994473 4.641191 3.447480 2.164448 5.906508 4.651947 4.852764 3.887135 7.782237 2.685379 4.057542 1.084553 6.981795 6.830293 5.345668 4.091453 3.400243 2.134507 5.063274 4.532056 4.651006 6.764802 6.155801 4.796976 5.348938 5.916738 4.968476 8.308223 7.730271 8.509818 2.447640 4.751244 0.000000 6.551996 7.198265 6.581546 6.932136 6.706351 2.203241 6.742618 6.023917 7.858940 7.625708 6.137678 5.786203 7.452859 1.091378 2.785068 3.498210 5.535494 8.464591 8.284762 2.687604 4.621767 3.479686 7.495378 8.181899 7.558290 7.046201 6.091982 8.287919 7.373734 8.433741 8.140844 6.306713 5.696749 7.578504 0.000000 7.822767 8.218743 7.369441 7.660714 7.145853 2.164031 7.877665 6.575968 8.736298 9.023245 6.304088 5.997978 7.826372 1.092560 2.751503 2.754861 6.564710 9.258927 8.845045 3.357835 5.753692 4.447874 8.448952 9.214078 8.624138 8.312044 6.656416 9.311862 8.901538 9.813405 9.489129 6.198389 5.642378 7.725472 1.772238 0.000000 7.248291 7.754053 6.864969 6.875318 6.327307 2.203187 6.484544 6.354946 7.767936 8.454201 5.764918 5.785942 6.785516 1.091245 3.499401 2.772423 5.175487 8.108913 7.658385 2.685849 4.629685 3.477216 8.206253 8.646817 7.124644 7.044589 6.682820 8.385590 8.289183 9.112757 9.099455 5.673397 5.727712 6.695406 1.776363 1.773544 0.000000 5.594757 5.452847 4.592496 5.341306 5.083215 2.188719 7.156917 3.414641 6.669911 6.892133 4.009781 3.024480 6.259044 3.500786 1.091356 2.797132 6.024622 7.557926 7.383742 2.750242 4.833684 3.669052 5.379368 6.480951 8.096903 7.293367 3.208826 7.149941 7.171665 7.689410 7.092100 4.288158 2.451814 6.422374 3.791812 3.757493 4.354689 0.000000 5.524445 5.828946 5.293030 6.088756 6.053464 2.189647 7.143869 4.399756 7.247599 6.645734 5.248857 4.371964 7.179964 2.775983 1.091806 3.502120 6.031043 8.166209 8.142508 2.729443 4.753655 3.601936 5.796200 6.908472 8.126393 7.206174 4.104275 7.583233 6.659829 7.562988 6.873518 5.622415 4.074129 7.440145 2.574965 3.093623 3.787426 1.772295 0.000000 7.001013 7.071853 6.266281 6.919470 6.546974 2.167022 8.218547 5.158513 8.198784 8.227148 5.458305 4.675868 7.570018 2.773589 1.092227 2.770782 6.982307 8.989743 8.712338 3.399251 5.861169 4.547587 7.013158 8.123534 9.117914 8.446238 4.939823 8.700039 8.331783 9.089010 8.447071 5.513310 4.033561 7.590763 3.124308 2.535071 3.773229 1.769751 1.770764 0.000000 7.920982 7.871723 6.692617 6.839557 5.985306 2.165168 7.901928 5.709571 8.071789 9.311450 4.850799 4.689594 6.609879 2.758246 2.772303 1.092235 6.561205 8.503071 7.844987 3.390241 5.859358 4.535358 8.079476 8.788914 8.588401 8.432171 5.946875 8.830813 9.477948 9.979729 9.747338 4.430763 4.117391 6.290546 3.763637 2.525283 3.095594 3.133152 3.770684 2.549863 0.000000 7.332641 7.354836 6.096763 5.909692 4.936968 2.194210 6.500991 5.414122 6.979814 8.742716 4.075955 4.368088 5.297403 2.777619 3.502097 1.091593 5.158356 7.202729 6.444151 2.710938 4.745618 3.573463 7.793966 8.160720 7.069710 7.171974 5.940220 7.818123 8.892838 9.271482 9.348404 3.605645 4.185211 4.930414 3.785635 3.108789 2.566384 3.802242 4.351419 3.774733 1.772256 0.000000 6.737028 6.476737 5.170069 5.238897 4.322052 2.190296 6.799516 4.209714 6.516789 8.186136 3.108003 3.035565 5.034297 3.497638 2.788314 1.091088 5.537140 6.968520 6.322664 2.749215 4.845501 3.666604 6.732902 7.315403 7.499961 7.291561 4.626598 7.318628 8.509412 8.751332 8.631675 2.713722 2.569808 4.783175 4.354275 3.755356 3.784006 2.597036 3.798722 3.113682 1.770902 1.773534 0.000000 5.257706 5.668783 4.815793 3.942467 3.601354 4.880447 2.132240 5.291721 4.055472 6.361140 4.259161 5.054945 3.374219 5.299815 6.085210 5.152411 1.083650 3.844724 3.508681 3.630195 2.159191 2.721932 6.625427 6.036754 2.486326 3.095717 6.172465 4.754072 6.401436 6.452810 7.335439 4.527542 5.823980 3.711182 5.499531 6.314913 4.797077 6.185057 6.272484 6.989120 6.188453 4.618742 5.260913 0.000000 5.229588 4.998606 4.640825 3.413189 3.888466 8.270991 3.169903 5.828362 2.137526 5.823239 5.300360 6.109821 3.386003 9.182313 8.972936 8.447648 4.010686 1.084104 2.168093 6.920294 4.745063 5.862359 6.016082 4.486712 3.017070 3.193664 6.756306 2.443880 6.341848 5.207210 6.668645 5.906764 7.174507 4.290265 9.303517 10.182722 8.958846 8.577719 9.098106 9.996426 9.529069 8.180017 8.026749 4.461548 0.000000 6.643327 6.299205 5.359825 3.921299 3.418467 7.701243 3.896430 6.126302 3.409022 7.608352 4.602935 5.818948 2.134976 8.605117 8.654028 7.450031 4.094778 2.170023 1.083328 6.558740 5.028867 5.748063 7.259118 6.093411 3.576871 4.531245 7.197111 4.290667 8.093128 7.234581 8.457761 4.752376 6.731914 2.469720 8.998574 9.499884 8.216147 8.299545 9.049739 9.545403 8.469586 6.968469 7.017439 3.925040 2.490299 0.000000 2.273733 3.096458 2.880677 2.919672 3.628406 4.648227 2.599866 3.556143 3.227859 3.424562 4.185542 4.158237 4.406924 5.334872 5.125222 5.571979 2.149145 4.057653 4.593834 3.240366 1.094216 2.118270 3.968355 3.699134 3.681773 2.362726 4.098493 3.355442 3.498754 3.811720 4.328897 5.032132 5.002793 5.213371 5.101779 6.375798 5.425586 5.051797 4.881642 6.206472 6.579352 5.647800 5.524192 3.109027 4.707555 5.492601 0.000000 1.017123 2.031224 2.732829 3.715791 4.777567 5.374959 4.707698 3.204147 4.197615 2.035837 5.035685 4.383280 5.929992 6.198723 5.157775 6.485725 4.458711 5.442660 6.210963 4.307366 3.279204 3.655012 2.354632 2.910874 5.766216 4.102080 3.128283 3.907007 2.350314 2.935258 2.472457 6.038372 5.052814 6.793819 5.786072 7.077779 6.657494 4.885336 4.637960 6.193731 7.339377 6.916208 6.304808 5.395069 6.053701 7.229168 2.323380 0.000000 C21H26N(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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.7066,-2.6613,.3302;1.9516,-2.2106,-1.0538;1.1723,-.9476,-1.3415;1.6499,.3375,-.9043;.8312,1.4988,-1.125;-3.741,-.1048,.3301;2.034,.8921,2.6281;-.0393,-1.0262,-1.9911;2.9005,.5171,-.2698;2.6451,-3.7063,.7643;-.4084,1.3589,-1.7866;-.8318,.1206,-2.2168;1.2902,2.7735,-.6833;-4.6043,-.2016,1.6239;-4.0108,-1.328,-.5737;-4.0738,1.211,-.415;.7272,1.0007,2.2583;3.3112,1.7662,.1576;2.5006,2.9093,-.0573;-2.3506,-.0869,.7574;.0874,-.0909,1.6388;-1.2128,-.0775,1.2006;1.6908,-2.9808,-1.7932;3.0242,-2.037,-1.165;2.5612,1.7137,3.0965;2.5691,-.0427,2.5126;-.3948,-1.9897,-2.3404;3.5443,-.3348,-.0974;2.3625,-4.0566,1.7586;3.6513,-3.2846,.8298;2.6819,-4.5711,.0867;-1.0151,2.2401,-1.9623;-1.7691,.0235,-2.7519;.666,3.6414,-.8663;-4.3868,-1.1165,2.1778;-5.6566,-.2162,1.3305;-4.4368,.6564,2.277;-3.4055,-1.2873,-1.4809;-3.7901,-2.2606,-.0506;-5.0636,-1.3377,-.8643;-5.131,1.2053,-.6894;-3.8844,2.0817,.2155;-3.4817,1.3041,-1.3268;.1867,1.9303,2.3919;4.2829,1.8801,.6245;2.847,3.8831,.267;.6678,-1.0071,1.494;.7628,-3.0383,.3701; 0.3724592 0.2176458 0.1925609 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.72D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.81D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.597498481492 -870.597498481 1 8.665040838336e+02 -5.588171273006e+03 2.056178812948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14830 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= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.01% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.38D-14 1.00D-09 XBig12= 7.10D+02 1.55D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.38D-14 1.00D-09 XBig12= 2.09D+02 1.92D+00. 144 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 2.97D+00 2.62D-01. 144 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 8.10D-03 5.63D-03. 144 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 1.42D-05 2.19D-04. 118 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 1.75D-08 8.92D-06. 30 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 2.10D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 2.48D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 871 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.472 21.352 250.599 23.668 8.288 239.209 620.975 59.022 411.074 94.096 26.447 437.592 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69661.800S 2024-10-29T00:28:59.000 -14.42205 -10.37441 -10.34955 -10.34507 -10.33757 -10.33278 -10.31974 -10.31481 -10.31459 -10.31378 -10.31171 -10.30845 -10.30533 -10.30333 -10.30123 -10.30089 -10.29800 -10.29773 -10.29247 -10.28300 -10.28181 -10.27940 -1.02634 -1.00248 -0.98206 -0.96390 -0.95146 -0.91003 -0.90582 -0.87028 -0.85913 -0.84045 -0.81017 -0.80889 -0.80837 -0.75738 -0.74803 -0.74276 -0.74023 -0.71923 -0.70249 -0.66904 -0.64550 -0.63593 -0.62286 -0.60793 -0.60288 -0.59992 -0.57637 -0.57020 -0.56643 -0.56530 -0.56328 -0.56259 -0.54762 -0.54398 -0.53364 -0.52826 -0.52682 -0.51479 -0.51410 -0.51070 -0.49899 -0.49002 -0.48830 -0.48780 -0.48507 -0.47956 -0.46861 -0.46750 -0.46383 -0.45972 -0.45120 -0.41739 -0.41239 -0.40278 -0.37860 -0.35380 -0.34760 -0.26725 -0.17570 -0.14924 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2.01980 2.02942 2.04077 2.05468 2.06183 2.07135 2.07999 2.09030 2.09064 2.09558 2.10881 2.12247 2.12932 2.13548 2.15883 2.18197 2.18645 2.20848 2.22799 2.25870 2.26636 2.27971 2.28292 2.31113 2.31654 2.32502 2.32932 2.33665 2.34118 2.35472 2.37053 2.37728 2.38210 2.39651 2.40638 2.40878 2.41861 2.42239 2.42516 2.43647 2.43861 2.44062 2.44651 2.45241 2.47867 2.48509 2.49306 2.50495 2.51157 2.51772 2.52017 2.52708 2.54139 2.54435 2.57269 2.57554 2.59324 2.59973 2.60348 2.61008 2.61781 2.63245 2.63469 2.64512 2.64813 2.65414 2.65677 2.66292 2.67387 2.68125 2.68428 2.68877 2.70544 2.71171 2.72094 2.72551 2.73481 2.74692 2.75724 2.76482 2.76711 2.78364 2.78739 2.79272 2.80311 2.80586 2.81725 2.82823 2.83702 2.83878 2.85193 2.87155 2.87954 2.89024 2.90329 2.90919 2.91410 2.92509 2.93061 2.94108 2.97132 2.98582 2.99485 3.01593 3.02177 3.05755 3.07951 3.08748 3.09672 3.09905 3.11078 3.13379 3.16585 3.17892 3.21777 3.25707 3.29608 3.30447 3.32938 3.37630 3.39849 3.40677 3.42477 3.46636 3.48859 3.49997 3.50647 3.52715 3.55290 3.59655 3.61863 3.65721 3.67552 3.68203 3.68603 3.70683 3.71336 3.71659 3.71795 3.72433 3.74834 3.76970 3.87433 3.92046 3.92766 3.95333 4.01160 4.09643 4.11547 4.15879 4.17089 4.18675 4.23994 4.26718 4.31403 4.65714 4.70591 4.71743 4.75628 23.39422 23.49617 23.66952 23.71399 23.74708 23.77646 23.82375 23.83298 23.84441 23.85383 23.85478 23.86239 23.88567 23.90393 23.91971 23.99758 24.00597 24.01642 24.06449 24.07375 24.99460 35.46400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H H H -0.266634 -0.608117 0.538877 0.389956 0.172202 0.312890 -0.244112 -0.298395 -0.599999 -0.306924 -0.121212 0.003762 0.028498 -0.500882 -0.556683 -0.495475 -0.335779 -0.411897 -0.347845 0.306947 -0.105657 0.165273 0.161117 0.149980 0.192841 0.195025 0.135786 0.145020 0.153332 0.149753 0.139476 0.141021 0.144129 0.141107 0.169558 0.175979 0.168516 0.136812 0.165649 0.171157 0.172350 0.165146 0.136538 0.166762 0.161546 0.154743 0.256963 0.230899 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 -0.035735 -0.297020 0.538877 0.389956 0.172202 0.312890 0.143754 -0.162608 -0.454979 0.135638 0.019810 0.147891 0.169605 0.013171 -0.083065 -0.021442 -0.169017 -0.250351 -0.193102 0.306947 0.151306 0.165273 1.00000 -1.61810993e-01 6.26742750e-02 1.06137276e+00 3.49471801e+02 2.13515018e+01 2.50599280e+02 2.36681056e+01 8.28759541e+00 2.39209281e+02 -4.4300 -3.5860 -0.0006 -0.0003 -0.0003 3.3475 19.7712 39.0986 47.0976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7433 39.0951 47.0968 61.7346 65.4921 75.6954 81.8436 95.8439 110.4793 131.2291 145.1123 178.1330 179.5910 185.1085 205.9350 217.8448 241.9080 245.7771 278.6526 285.5069 296.4792 309.0307 325.7568 332.0801 343.8141 361.0960 392.8621 414.6291 432.0317 449.1150 472.3919 506.6472 514.1139 520.5107 561.8267 569.1942 604.4842 605.9022 653.5463 662.5667 695.4207 726.5105 758.3015 788.3189 803.0371 823.3628 837.7399 848.5302 880.5295 889.3761 929.6471 934.1906 939.4821 954.0029 959.8495 976.5666 983.1767 983.4841 988.3173 1003.3054 1009.2492 1020.4709 1028.0115 1037.3766 1039.7903 1054.5615 1063.5693 1093.3532 1109.7915 1150.5317 1171.7701 1174.6190 1178.8368 1196.9618 1201.1507 1202.8828 1213.4769 1248.0148 1260.0953 1264.0451 1287.0656 1293.8280 1297.0416 1335.9136 1383.5325 1389.4107 1393.0779 1401.5385 1402.4716 1406.7824 1430.0058 1438.4113 1462.0277 1469.7569 1477.4544 1478.2276 1488.0706 1488.6770 1495.3033 1498.8215 1500.4484 1503.0623 1513.7337 1518.2282 1525.8730 1529.3150 1542.0793 1594.1695 1605.3449 1631.3173 1653.3430 2237.5447 2981.4249 2986.1864 3036.2145 3038.3970 3040.7843 3042.0992 3064.9206 3073.2378 3107.0667 3110.7157 3111.8393 3115.9724 3116.8257 3121.0222 3122.2132 3155.9765 3164.7151 3169.2272 3173.9173 3177.3010 3187.7561 3191.1552 3194.3562 3205.7521 3256.6899 3487.5365 3.9725 3.3281 2.9490 5.2071 3.5925 4.0021 4.3883 3.6913 4.2757 3.3708 2.3219 3.8210 3.4078 3.3902 3.9121 1.0218 1.5995 1.7202 1.0606 1.0589 3.2028 3.0744 3.3194 2.6799 2.9725 2.4412 2.9235 3.0077 3.1401 3.1133 3.3489 5.2039 3.7150 5.4702 3.8059 5.1031 5.6680 4.2818 1.7074 2.0513 4.0125 4.1683 1.3871 2.5201 5.0729 1.4162 2.3850 1.4279 2.0830 2.4638 2.0577 1.4164 1.8576 1.7258 1.7528 1.5326 1.3808 1.1970 1.5200 1.3313 1.3288 1.1975 1.3867 1.3988 2.3729 1.3749 2.3701 2.9873 2.9263 1.3526 1.5812 2.1211 1.4438 2.2120 1.2417 1.2332 2.4819 2.1746 1.9707 1.7002 1.4039 1.8328 1.6740 1.7437 1.4653 1.7391 4.8173 1.3256 1.8975 1.2053 2.2769 1.2072 1.1797 1.9930 1.0475 1.1862 1.0432 1.0499 1.0519 2.1205 1.0550 1.0517 1.0616 1.3023 1.1733 1.2924 2.6164 5.6718 2.9402 4.6458 5.6870 11.7828 1.0507 1.0729 1.0331 1.0336 1.0915 1.0356 1.0851 1.0899 1.1026 1.1035 1.1035 1.1028 1.1030 1.1031 1.1040 1.0579 1.0886 1.0881 1.0898 1.0901 1.0933 1.0963 1.0954 1.0935 1.1186 1.0742 0.0009 0.0030 0.0039 0.0117 0.0091 0.0135 0.0173 0.0200 0.0307 0.0342 0.0288 0.0714 0.0648 0.0684 0.0977 0.0286 0.0551 0.0612 0.0485 0.0509 0.1659 0.1730 0.2075 0.1741 0.2070 0.1875 0.2658 0.3047 0.3453 0.3700 0.4403 0.7870 0.5785 0.8732 0.7078 0.9741 1.2203 0.9261 0.4297 0.5306 1.1433 1.2963 0.4699 0.9227 1.9274 0.5657 0.9862 0.6058 0.9515 1.1482 1.0478 0.7283 0.9660 0.9254 0.9515 0.8611 0.7864 0.6821 0.8748 0.7896 0.7975 0.7348 0.8634 0.8869 1.5116 0.9009 1.5796 2.1041 2.1235 1.0549 1.2791 1.7243 1.1821 1.8672 1.0555 1.0514 2.1533 1.9956 1.8436 1.6005 1.3702 1.8077 1.6593 1.8335 1.6525 1.9781 5.5082 1.5341 2.1989 1.4054 2.7433 1.4716 1.4857 2.5365 1.3472 1.5272 1.3611 1.3709 1.3857 2.8067 1.3994 1.3999 1.4333 1.7686 1.6096 1.7809 3.6658 8.4925 4.4644 7.2843 9.1592 34.7571 5.5025 5.6370 5.6110 5.6221 5.9462 5.6468 6.0056 6.0650 6.2716 6.2916 6.2957 6.3087 6.3135 6.3307 6.3408 6.2080 6.4236 6.4392 6.4682 6.4840 6.5455 6.5775 6.5858 6.6208 6.9900 7.6979 0.1783 0.1989 0.0061 0.1964 3.9357 1.1810 0.2410 0.6961 2.1855 9.3736 8.1078 0.1764 0.5830 0.7204 4.7753 0.0307 3.8384 3.0230 0.0159 0.0333 1.5811 5.0677 1.2451 0.6959 0.1602 1.1136 0.5675 3.9856 8.7495 1.0147 0.2611 9.4945 3.6822 1.3622 2.7464 0.7754 7.9780 1.6559 15.0181 4.1578 1.6627 0.3120 3.9779 13.6195 2.0959 125.7987 68.9277 44.3203 6.5424 3.5133 2.3143 0.8727 0.4627 10.7867 11.0744 19.4958 2.3230 0.0614 8.7073 0.8463 4.6466 11.6087 7.6395 10.9701 2.4777 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Gaussian 16 29-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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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 terbinafine CONF273 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 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 662 A 640 A 640 1000 662 79 79 1794.9486604458 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0577827033 0.000000 1.476014 0.000000 2.452927 1.511744 0.000000 3.243438 2.570259 1.438979 0.000000 4.493329 3.875574 2.479514 1.437892 0.000000 6.017557 6.225331 5.257800 5.548047 5.059039 0.000000 4.244259 4.815579 4.459208 3.596250 3.987500 6.294794 0.000000 3.333108 2.498965 1.376963 2.427791 2.807817 4.465319 5.414324 0.000000 3.447799 2.992522 2.506043 1.413761 2.444738 6.697407 3.047869 3.739864 0.000000 1.470091 2.454235 3.770112 4.486266 5.826832 7.344382 4.999196 4.688290 4.355599 0.000000 5.011560 4.341416 2.831328 2.461361 1.412124 4.210581 5.066849 2.422154 3.736026 6.440993 0.000000 4.546369 3.812411 2.433838 2.815794 2.420226 3.873073 5.681661 1.412182 4.228233 5.968274 1.377593 0.000000 5.544133 5.041445 3.780681 2.472323 1.424966 5.884224 3.880519 4.232703 2.802766 6.776330 2.470556 3.727281 0.000000 6.895709 7.361115 6.535973 6.767381 6.323968 1.558384 6.802301 5.881074 7.773303 8.097828 5.627809 5.393172 6.994217 0.000000 5.939956 6.046468 5.253441 5.909885 5.633833 1.544605 7.191629 4.227624 7.159767 7.193520 4.654869 3.860579 6.703330 2.539757 0.000000 6.997292 6.958477 5.747940 5.810581 4.964478 1.548333 6.831327 4.875036 7.010184 8.409080 3.916396 3.865959 5.593340 2.536519 2.544692 0.000000 4.252848 4.773017 4.117343 3.360565 3.421328 4.990473 1.362402 4.770023 3.368749 5.297707 4.216579 4.819968 3.480358 5.502106 5.990991 5.499150 0.000000 4.712409 4.373856 3.766496 2.434864 2.804732 7.298170 2.915285 4.862083 1.382606 5.546112 4.216771 5.050772 2.409634 8.287174 7.982494 7.427918 3.417020 0.000000 5.640159 5.244761 4.276538 2.838150 2.432291 6.942019 3.390863 5.067412 2.434678 6.667908 3.722439 4.852361 1.369469 7.936182 7.785829 6.799588 3.485590 1.417715 0.000000 4.823928 5.128294 4.190094 4.352645 4.022696 1.454664 4.866444 3.711946 5.384587 6.168953 3.512094 3.346029 4.849027 2.417245 2.463416 2.455329 3.592846 5.987462 5.759762 0.000000 3.307743 3.901107 3.285278 3.015326 3.273919 4.045903 2.394560 3.750567 3.453355 4.514152 3.752468 3.969309 3.878553 4.693055 4.818826 4.819593 1.408759 4.004399 4.207199 2.592432 0.000000 3.994558 4.432402 3.592785 3.577440 3.474348 2.673939 3.676887 3.530432 4.408501 5.314295 3.410830 3.444289 4.235819 3.420041 3.541270 3.529221 2.458659 4.995368 4.928711 1.221062 1.372164 0.000000 2.147363 1.099050 2.146357 3.435527 4.610011 6.502563 5.887671 2.617742 4.002375 2.824462 4.820720 4.020131 5.874037 7.682994 6.060276 7.259496 5.761544 5.381894 6.193702 5.586836 4.764565 5.081630 0.000000 2.088415 1.092220 2.155799 2.755851 4.160812 7.192748 4.893604 3.329990 2.709195 2.579222 4.868351 4.542039 5.136099 8.327078 7.095301 7.841721 5.120790 4.036751 5.095725 6.032126 4.502577 5.233346 1.750256 0.000000 5.246257 5.744291 5.357919 4.327918 4.567223 7.118766 1.082789 6.336632 3.588778 5.901061 5.726184 6.502450 4.126192 7.561811 8.118690 7.523705 2.138762 3.033584 3.373308 5.730530 3.391277 4.587574 6.834110 5.695819 0.000000 3.516237 4.219089 4.198135 3.558804 4.316078 6.677124 1.083260 5.296631 2.857519 4.060094 5.414205 5.827582 4.447549 7.229983 7.380544 7.366860 2.132086 3.060902 3.914482 5.223595 2.631463 4.003190 5.286219 4.208245 1.850923 0.000000 3.463945 2.685092 2.130641 3.414545 3.892346 4.677745 6.236163 1.084772 4.629257 4.671855 3.394113 2.158615 5.317282 6.052517 4.078563 5.242749 5.599088 5.837886 6.131557 4.128240 4.435347 4.106655 2.373030 3.615691 7.212013 6.010629 0.000000 2.995455 2.640124 2.747716 2.166094 3.432031 7.301444 3.348823 4.111747 1.081645 3.594176 4.620186 4.883657 3.884069 8.329511 7.635012 7.779836 3.907548 2.129159 3.408052 5.961734 3.876086 4.937766 3.648671 2.075523 3.919674 2.801555 4.825630 0.000000 2.101762 3.389111 4.548973 5.187184 6.443757 7.410034 5.035186 5.386214 5.032139 1.091457 7.040853 6.592122 7.332316 7.963345 7.314592 8.596332 5.338516 6.112926 7.199963 6.242851 4.573541 5.378414 3.771440 3.614441 5.926704 4.089328 5.355022 4.323585 0.000000 2.102392 2.755063 4.040004 4.486874 5.886799 8.062617 4.826345 5.165052 4.028063 1.093021 6.699879 6.401194 6.675660 8.848172 8.031551 9.024198 5.380897 5.106587 6.361938 6.800926 4.853390 5.838022 3.288791 2.434960 5.595423 3.809549 5.300739 3.093906 1.766300 0.000000 2.158249 2.721424 4.177187 5.112889 6.460426 7.826898 6.060075 4.928321 5.105329 1.099241 6.944376 6.297992 7.514865 8.633925 7.466370 8.906388 6.291379 6.368819 7.483940 6.773757 5.404910 6.049999 2.654363 2.847068 6.969365 5.138498 4.692638 4.327125 1.778173 1.773996 0.000000 6.056918 5.425428 3.915498 3.441114 2.158586 4.264285 5.673225 3.409094 4.600505 7.495989 1.084181 2.142602 2.689702 5.630705 4.861455 3.578925 4.731295 4.840970 4.054224 3.820412 4.429044 3.926068 5.882848 5.936713 6.217543 6.171087 4.291747 5.558420 8.056108 7.751938 8.016155 0.000000 5.365349 4.660236 3.403456 3.898884 3.403670 3.661062 6.645409 2.161666 5.311167 6.764501 2.136906 1.083556 4.604400 5.218843 3.405328 3.490362 5.682272 6.108246 5.815361 3.558865 4.768369 3.992679 4.681356 5.453319 7.470678 6.821940 2.472012 5.950349 7.352586 7.290521 6.998505 2.470897 0.000000 6.499058 5.994473 4.641191 3.447480 2.164448 5.906508 4.651947 4.852764 3.887135 7.782237 2.685379 4.057542 1.084553 6.981795 6.830293 5.345668 4.091453 3.400243 2.134507 5.063274 4.532056 4.651006 6.764802 6.155801 4.796976 5.348938 5.916738 4.968476 8.308223 7.730271 8.509818 2.447640 4.751244 0.000000 6.551996 7.198265 6.581546 6.932136 6.706351 2.203241 6.742618 6.023917 7.858940 7.625708 6.137678 5.786203 7.452859 1.091378 2.785068 3.498210 5.535494 8.464591 8.284762 2.687604 4.621767 3.479686 7.495378 8.181899 7.558290 7.046201 6.091982 8.287919 7.373734 8.433741 8.140844 6.306713 5.696749 7.578504 0.000000 7.822767 8.218743 7.369441 7.660714 7.145853 2.164031 7.877665 6.575968 8.736298 9.023245 6.304088 5.997978 7.826372 1.092560 2.751503 2.754861 6.564710 9.258927 8.845045 3.357835 5.753692 4.447874 8.448952 9.214078 8.624138 8.312044 6.656416 9.311862 8.901538 9.813405 9.489129 6.198389 5.642378 7.725472 1.772238 0.000000 7.248291 7.754053 6.864969 6.875318 6.327307 2.203187 6.484544 6.354946 7.767936 8.454201 5.764918 5.785942 6.785516 1.091245 3.499401 2.772423 5.175487 8.108913 7.658385 2.685849 4.629685 3.477216 8.206253 8.646817 7.124644 7.044589 6.682820 8.385590 8.289183 9.112757 9.099455 5.673397 5.727712 6.695406 1.776363 1.773544 0.000000 5.594757 5.452847 4.592496 5.341306 5.083215 2.188719 7.156917 3.414641 6.669911 6.892133 4.009781 3.024480 6.259044 3.500786 1.091356 2.797132 6.024622 7.557926 7.383742 2.750242 4.833684 3.669052 5.379368 6.480951 8.096903 7.293367 3.208826 7.149941 7.171665 7.689410 7.092100 4.288158 2.451814 6.422374 3.791812 3.757493 4.354689 0.000000 5.524445 5.828946 5.293030 6.088756 6.053464 2.189647 7.143869 4.399756 7.247599 6.645734 5.248857 4.371964 7.179964 2.775983 1.091806 3.502120 6.031043 8.166209 8.142508 2.729443 4.753655 3.601936 5.796200 6.908472 8.126393 7.206174 4.104275 7.583233 6.659829 7.562988 6.873518 5.622415 4.074129 7.440145 2.574965 3.093623 3.787426 1.772295 0.000000 7.001013 7.071853 6.266281 6.919470 6.546974 2.167022 8.218547 5.158513 8.198784 8.227148 5.458305 4.675868 7.570018 2.773589 1.092227 2.770782 6.982307 8.989743 8.712338 3.399251 5.861169 4.547587 7.013158 8.123534 9.117914 8.446238 4.939823 8.700039 8.331783 9.089010 8.447071 5.513310 4.033561 7.590763 3.124308 2.535071 3.773229 1.769751 1.770764 0.000000 7.920982 7.871723 6.692617 6.839557 5.985306 2.165168 7.901928 5.709571 8.071789 9.311450 4.850799 4.689594 6.609879 2.758246 2.772303 1.092235 6.561205 8.503071 7.844987 3.390241 5.859358 4.535358 8.079476 8.788914 8.588401 8.432171 5.946875 8.830813 9.477948 9.979729 9.747338 4.430763 4.117391 6.290546 3.763637 2.525283 3.095594 3.133152 3.770684 2.549863 0.000000 7.332641 7.354836 6.096763 5.909692 4.936968 2.194210 6.500991 5.414122 6.979814 8.742716 4.075955 4.368088 5.297403 2.777619 3.502097 1.091593 5.158356 7.202729 6.444151 2.710938 4.745618 3.573463 7.793966 8.160720 7.069710 7.171974 5.940220 7.818123 8.892838 9.271482 9.348404 3.605645 4.185211 4.930414 3.785635 3.108789 2.566384 3.802242 4.351419 3.774733 1.772256 0.000000 6.737028 6.476737 5.170069 5.238897 4.322052 2.190296 6.799516 4.209714 6.516789 8.186136 3.108003 3.035565 5.034297 3.497638 2.788314 1.091088 5.537140 6.968520 6.322664 2.749215 4.845501 3.666604 6.732902 7.315403 7.499961 7.291561 4.626598 7.318628 8.509412 8.751332 8.631675 2.713722 2.569808 4.783175 4.354275 3.755356 3.784006 2.597036 3.798722 3.113682 1.770902 1.773534 0.000000 5.257706 5.668783 4.815793 3.942467 3.601354 4.880447 2.132240 5.291721 4.055472 6.361140 4.259161 5.054945 3.374219 5.299815 6.085210 5.152411 1.083650 3.844724 3.508681 3.630195 2.159191 2.721932 6.625427 6.036754 2.486326 3.095717 6.172465 4.754072 6.401436 6.452810 7.335439 4.527542 5.823980 3.711182 5.499531 6.314913 4.797077 6.185057 6.272484 6.989120 6.188453 4.618742 5.260913 0.000000 5.229588 4.998606 4.640825 3.413189 3.888466 8.270991 3.169903 5.828362 2.137526 5.823239 5.300360 6.109821 3.386003 9.182313 8.972936 8.447648 4.010686 1.084104 2.168093 6.920294 4.745063 5.862359 6.016082 4.486712 3.017070 3.193664 6.756306 2.443880 6.341848 5.207210 6.668645 5.906764 7.174507 4.290265 9.303517 10.182722 8.958846 8.577719 9.098106 9.996426 9.529069 8.180017 8.026749 4.461548 0.000000 6.643327 6.299205 5.359825 3.921299 3.418467 7.701243 3.896430 6.126302 3.409022 7.608352 4.602935 5.818948 2.134976 8.605117 8.654028 7.450031 4.094778 2.170023 1.083328 6.558740 5.028867 5.748063 7.259118 6.093411 3.576871 4.531245 7.197111 4.290667 8.093128 7.234581 8.457761 4.752376 6.731914 2.469720 8.998574 9.499884 8.216147 8.299545 9.049739 9.545403 8.469586 6.968469 7.017439 3.925040 2.490299 0.000000 2.273733 3.096458 2.880677 2.919672 3.628406 4.648227 2.599866 3.556143 3.227859 3.424562 4.185542 4.158237 4.406924 5.334872 5.125222 5.571979 2.149145 4.057653 4.593834 3.240366 1.094216 2.118270 3.968355 3.699134 3.681773 2.362726 4.098493 3.355442 3.498754 3.811720 4.328897 5.032132 5.002793 5.213371 5.101779 6.375798 5.425586 5.051797 4.881642 6.206472 6.579352 5.647800 5.524192 3.109027 4.707555 5.492601 0.000000 1.017123 2.031224 2.732829 3.715791 4.777567 5.374959 4.707698 3.204147 4.197615 2.035837 5.035685 4.383280 5.929992 6.198723 5.157775 6.485725 4.458711 5.442660 6.210963 4.307366 3.279204 3.655012 2.354632 2.910874 5.766216 4.102080 3.128283 3.907007 2.350314 2.935258 2.472457 6.038372 5.052814 6.793819 5.786072 7.077779 6.657494 4.885336 4.637960 6.193731 7.339377 6.916208 6.304808 5.395069 6.053701 7.229168 2.323380 0.000000 C21H26N(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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.7066,-2.6613,.3302;1.9516,-2.2106,-1.0538;1.1723,-.9476,-1.3415;1.6499,.3375,-.9043;.8312,1.4988,-1.125;-3.741,-.1048,.3301;2.034,.8921,2.6281;-.0393,-1.0262,-1.9911;2.9005,.5171,-.2698;2.6451,-3.7063,.7643;-.4084,1.3589,-1.7866;-.8318,.1206,-2.2168;1.2902,2.7735,-.6833;-4.6043,-.2016,1.6239;-4.0108,-1.328,-.5737;-4.0738,1.211,-.415;.7272,1.0007,2.2583;3.3112,1.7662,.1576;2.5006,2.9093,-.0573;-2.3506,-.0869,.7574;.0874,-.0909,1.6388;-1.2128,-.0775,1.2006;1.6908,-2.9808,-1.7932;3.0242,-2.037,-1.165;2.5612,1.7137,3.0965;2.5691,-.0427,2.5126;-.3948,-1.9897,-2.3404;3.5443,-.3348,-.0974;2.3625,-4.0566,1.7586;3.6513,-3.2846,.8298;2.6819,-4.5711,.0867;-1.0151,2.2401,-1.9623;-1.7691,.0235,-2.7519;.666,3.6414,-.8663;-4.3868,-1.1165,2.1778;-5.6566,-.2162,1.3305;-4.4368,.6564,2.277;-3.4055,-1.2873,-1.4809;-3.7901,-2.2606,-.0506;-5.0636,-1.3377,-.8643;-5.131,1.2053,-.6894;-3.8844,2.0817,.2155;-3.4817,1.3041,-1.3268;.1867,1.9303,2.3919;4.2829,1.8801,.6245;2.847,3.8831,.267;.6678,-1.0071,1.494;.7628,-3.0383,.3701; 0.3724592 0.2176458 0.1925609 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.72D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.81D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.597498481436 -870.597498481360 0.000000000076 -870.597498481 2 8.665040838139e+02 -5.588171279538e+03 2.056178819501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT746.800S 2024-10-29T00:30:35.000 -14.42205 -10.37441 -10.34955 -10.34507 -10.33757 -10.33278 -10.31974 -10.31481 -10.31459 -10.31378 -10.31171 -10.30845 -10.30533 -10.30333 -10.30123 -10.30089 -10.29800 -10.29773 -10.29247 -10.28300 -10.28181 -10.27940 -1.02634 -1.00248 -0.98206 -0.96390 -0.95146 -0.91003 -0.90582 -0.87028 -0.85913 -0.84045 -0.81017 -0.80889 -0.80837 -0.75738 -0.74803 -0.74276 -0.74023 -0.71923 -0.70249 -0.66904 -0.64550 -0.63593 -0.62286 -0.60793 -0.60288 -0.59992 -0.57637 -0.57020 -0.56643 -0.56530 -0.56328 -0.56259 -0.54762 -0.54398 -0.53364 -0.52826 -0.52682 -0.51479 -0.51410 -0.51070 -0.49899 -0.49002 -0.48830 -0.48780 -0.48507 -0.47956 -0.46861 -0.46750 -0.46383 -0.45972 -0.45120 -0.41739 -0.41239 -0.40278 -0.37860 -0.35380 -0.34760 -0.26725 -0.17570 -0.14924 -0.12942 -0.11374 -0.10663 -0.10255 -0.09728 -0.09422 -0.08399 -0.07734 -0.07341 -0.07162 -0.06656 -0.06004 -0.05556 -0.05103 -0.04874 -0.04736 -0.04536 -0.04364 -0.03871 -0.03653 -0.03305 -0.03098 -0.03073 -0.02167 -0.02065 -0.01764 -0.01456 -0.01204 -0.00968 -0.00463 -0.00018 0.00095 0.00405 0.01092 0.01325 0.01574 0.01861 0.02430 0.02507 0.02758 0.03183 0.03416 0.03738 0.03826 0.04274 0.04637 0.04915 0.05022 0.05276 0.05919 0.06240 0.06463 0.06764 0.07086 0.07166 0.07360 0.07612 0.08204 0.08441 0.08750 0.08811 0.09117 0.09314 0.09501 0.09699 0.09936 0.10244 0.10399 0.10981 0.11092 0.11480 0.11634 0.11839 0.11966 0.12214 0.12510 0.12661 0.12829 0.12849 0.13319 0.13563 0.13783 0.14113 0.14188 0.14583 0.14625 0.15007 0.15091 0.15393 0.15637 0.15722 0.16033 0.16159 0.16577 0.16699 0.17031 0.17041 0.17227 0.17670 0.18215 0.18319 0.18438 0.18559 0.18939 0.19207 0.19452 0.19518 0.19969 0.20444 0.20728 0.20895 0.21103 0.21416 0.22173 0.22604 0.23059 0.23349 0.23614 0.24224 0.24579 0.25264 0.25706 0.25871 0.26507 0.27505 0.27948 0.28792 0.28947 0.30340 0.30923 0.32776 0.34250 0.34496 0.35677 0.36247 0.37182 0.37453 0.37892 0.38446 0.39193 0.39642 0.40345 0.41033 0.41786 0.42410 0.42669 0.42801 0.43290 0.43936 0.44149 0.44576 0.45927 0.46461 0.46584 0.46928 0.47070 0.47568 0.48593 0.49670 0.50133 0.50305 0.50882 0.51186 0.51503 0.52186 0.52744 0.53462 0.53618 0.54328 0.54494 0.55125 0.55751 0.56208 0.56513 0.56628 0.57467 0.57872 0.58278 0.58608 0.58839 0.59148 0.59408 0.59676 0.59700 0.60296 0.60577 0.60805 0.61116 0.61512 0.62051 0.62626 0.62735 0.63027 0.63418 0.63974 0.64251 0.64469 0.64964 0.65436 0.66285 0.66623 0.66815 0.67346 0.68017 0.68206 0.68571 0.68945 0.69996 0.70595 0.71332 0.72255 0.72793 0.73665 0.73914 0.74332 0.74964 0.75375 0.76420 0.77236 0.77932 0.78722 0.79208 0.79490 0.80449 0.81766 0.82910 0.83568 0.84071 0.84704 0.86496 0.87520 0.87860 0.89036 0.89827 0.90769 0.91475 0.91933 0.92676 0.93150 0.93561 0.94470 0.95017 0.95816 0.96759 0.97625 0.98209 0.99226 0.99802 1.00522 1.01903 1.02988 1.03303 1.03520 1.04418 1.05656 1.06470 1.07381 1.08515 1.10366 1.12183 1.12270 1.13610 1.14547 1.14739 1.17068 1.18380 1.20220 1.22648 1.23876 1.24692 1.26475 1.28291 1.29585 1.31429 1.32387 1.33060 1.33977 1.34310 1.34749 1.35189 1.35641 1.36669 1.36866 1.37795 1.38293 1.38571 1.39255 1.40011 1.40909 1.41423 1.41915 1.43108 1.43966 1.44719 1.45299 1.45715 1.46354 1.47328 1.48018 1.48176 1.48272 1.49163 1.49812 1.50338 1.50834 1.50949 1.51590 1.52067 1.52718 1.53511 1.53976 1.54902 1.55406 1.55744 1.56363 1.57110 1.58281 1.59155 1.59396 1.60198 1.61787 1.62068 1.63369 1.63553 1.64000 1.64545 1.65115 1.65628 1.66131 1.66914 1.67422 1.68378 1.68750 1.69313 1.70410 1.70844 1.72307 1.72567 1.73915 1.74577 1.74927 1.76506 1.77115 1.78858 1.79339 1.80216 1.80870 1.81241 1.82219 1.82573 1.83969 1.84400 1.85359 1.85775 1.85968 1.87248 1.87822 1.88124 1.89142 1.89515 1.90734 1.91823 1.92449 1.94521 1.95156 1.98129 1.98705 1.99428 1.99784 2.00915 2.01109 2.01980 2.02942 2.04077 2.05468 2.06183 2.07135 2.07999 2.09030 2.09064 2.09558 2.10881 2.12247 2.12932 2.13548 2.15883 2.18197 2.18645 2.20848 2.22799 2.25870 2.26636 2.27971 2.28292 2.31113 2.31654 2.32502 2.32932 2.33665 2.34118 2.35472 2.37053 2.37728 2.38210 2.39651 2.40638 2.40878 2.41861 2.42239 2.42516 2.43647 2.43861 2.44062 2.44651 2.45241 2.47867 2.48509 2.49306 2.50495 2.51157 2.51772 2.52017 2.52708 2.54139 2.54435 2.57269 2.57554 2.59324 2.59973 2.60348 2.61008 2.61781 2.63245 2.63469 2.64512 2.64813 2.65414 2.65677 2.66292 2.67387 2.68125 2.68428 2.68877 2.70544 2.71171 2.72094 2.72551 2.73481 2.74692 2.75724 2.76482 2.76711 2.78364 2.78739 2.79272 2.80311 2.80586 2.81725 2.82823 2.83702 2.83878 2.85193 2.87155 2.87954 2.89024 2.90329 2.90919 2.91410 2.92509 2.93061 2.94108 2.97132 2.98582 2.99485 3.01593 3.02177 3.05755 3.07951 3.08748 3.09672 3.09905 3.11078 3.13379 3.16585 3.17892 3.21777 3.25707 3.29608 3.30447 3.32938 3.37630 3.39849 3.40677 3.42477 3.46636 3.48859 3.49997 3.50647 3.52715 3.55290 3.59655 3.61863 3.65721 3.67552 3.68203 3.68603 3.70683 3.71336 3.71659 3.71795 3.72433 3.74834 3.76970 3.87433 3.92046 3.92766 3.95333 4.01160 4.09643 4.11547 4.15879 4.17089 4.18675 4.23994 4.26718 4.31403 4.65714 4.70591 4.71743 4.75628 23.39422 23.49617 23.66952 23.71399 23.74708 23.77646 23.82375 23.83298 23.84441 23.85383 23.85478 23.86239 23.88567 23.90393 23.91971 23.99758 24.00597 24.01642 24.06449 24.07375 24.99460 35.46400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H H H -0.266634 -0.608117 0.538877 0.389956 0.172202 0.312890 -0.244112 -0.298395 -0.599999 -0.306924 -0.121212 0.003762 0.028498 -0.500882 -0.556683 -0.495475 -0.335779 -0.411897 -0.347845 0.306947 -0.105657 0.165273 0.161117 0.149980 0.192841 0.195025 0.135786 0.145020 0.153332 0.149753 0.139476 0.141021 0.144129 0.141107 0.169558 0.175979 0.168516 0.136812 0.165649 0.171157 0.172350 0.165146 0.136538 0.166762 0.161546 0.154743 0.256963 0.230899 1.00000 -0.4113 0.1593 2.6977 2.7336 -84.2823 -105.3640 -118.9643 1.0473 9.3076 4.6809 18.5879 -2.4938 -16.0941 1.0473 9.3076 4.6809 -59.9191 -10.5225 27.0013 33.5238 0.4541 33.5192 2.2606 1.0479 8.3677 14.2545 -4330.8023 -2163.0858 -1577.7654 25.0002 59.8147 -18.8246 -1.8918 87.7024 44.8464 -1142.6975 -1054.6004 -632.7938 36.3381 42.1867 3.8542 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 APULGAR 2024-10-29T00:00:00.000 0 Wavefunction terbinafine CONF273 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.5974985 RMSD=9.115e-09 Dipole=-0.6898896,0.1777708,0.8056524 Quadrupole=-0.0788424,-1.4150216,1.493864,-0.8727867,14.9595787,1.6526494 PG=C01 [X(C21H26N1)] 0 0.9270385897 -2.6846031819 1.3034272604 0 1.9204608693 -2.3912468325 0.2519185353 0 1.573227493 -1.1005714866 -0.4544503605 0 1.9003451681 0.1757503346 0.1240440822 0 1.472120377 1.3752890696 -0.5432374832 0 -3.3332025446 0.3096499169 -1.7124954497 0 0.4212856672 1.0328280947 3.2880314606 0 0.8901366707 -1.1389714282 -1.6494142237 0 2.6365120386 0.3094927151 1.3235815497 0 1.3571586141 -3.758364858 2.2107318158 0 0.7643837214 1.2773281097 -1.7612714393 0 0.4847876427 0.0434947255 -2.3064710569 0 1.7799141481 2.643322641 0.0293721623 0 -4.7546143963 0.4107027222 -1.0816726747 0 -3.2313401918 -0.9675999257 -2.5750851782 0 -3.0570059374 1.5710995098 -2.5667767833 0 -0.4668146477 1.215082473 2.2710746788 0 2.9082394083 1.5548218481 1.8592308056 0 2.4814603796 2.736176045 1.2018291871 0 -2.3898512772 0.2513559854 -0.6067203828 0 -0.809877509 0.1268539593 1.4448367458 0 -1.6679890344 0.2075100462 0.3771416848 0 1.9983992797 -3.2041944593 -0.4835757682 0 2.901102556 -2.320044459 0.7275406004 0 0.7167118418 1.8483464982 3.9361711359 0 0.817085435 0.0495682655 3.5116261742 0 0.6584786068 -2.0981856356 -2.0999389646 0 2.981410054 -0.5730332339 1.8452606315 0 0.5507249721 -3.9864750248 2.9099522704 0 2.2189777192 -3.4185393008 2.7908018104 0 1.640705943 -4.6843102466 1.6905806033 0 0.4559914199 2.1855350855 -2.2667448698 0 -0.0308255994 -0.0252866736 -3.2570005342 0 1.459086299 3.5390709172 -0.4911658013 0 -4.9772367267 -0.4617768789 -0.4649687178 0 -5.4846597719 0.4566124148 -1.8932225497 0 -4.8544532832 1.3103226985 -0.4721389957 0 -2.2380344203 -1.065372974 -3.0164933875 0 -3.4372317075 -1.8608562594 -1.9820069941 0 -3.962630334 -0.9164682874 -3.3847517525 0 -3.8000954671 1.628134028 -3.3652395511 0 -3.124977181 2.4793112988 -1.9650242079 0 -2.0659833582 1.5259534685 -3.0209893213 0 -0.8774148664 2.1954626259 2.0599818569 0 3.4908989376 1.6308997583 2.7702753065 0 2.72004808 3.7040486263 1.6259720154 0 -0.3582839831 -0.8446686707 1.6673593913 0 0.0673168775 -2.9752177209 0.8441223216 Gaussian 16 29-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.927,-2.6846,1.3034;1.9205,-2.3912,.2519;1.5732,-1.1006,-.4545;1.9003,.1757,.124;1.4721,1.3753,-.5432;-3.3332,.3096,-1.7125;.4213,1.0328,3.288;.8901,-1.139,-1.6494;2.6365,.3095,1.3236;1.3572,-3.7584,2.2107;.7644,1.2773,-1.7613;.4848,.0435,-2.3065;1.7799,2.6433,.0294;-4.7546,.4107,-1.0817;-3.2313,-.9676,-2.5751;-3.057,1.5711,-2.5668;-.4668,1.2151,2.2711;2.9082,1.5548,1.8592;2.4815,2.7362,1.2018;-2.3899,.2514,-.6067;-.8099,.1269,1.4448;-1.668,.2075,.3771;1.9984,-3.2042,-.4836;2.9011,-2.32,.7275;.7167,1.8483,3.9362;.8171,.0496,3.5116;.6585,-2.0982,-2.0999;2.9814,-.573,1.8453;.5507,-3.9865,2.91;2.219,-3.4185,2.7908;1.6407,-4.6843,1.6906;.456,2.1855,-2.2667;-.0308,-.0253,-3.257;1.4591,3.5391,-.4912;-4.9772,-.4618,-.465;-5.4847,.4566,-1.8932;-4.8545,1.3103,-.4721;-2.238,-1.0654,-3.0165;-3.4372,-1.8609,-1.982;-3.9626,-.9165,-3.3848;-3.8001,1.6281,-3.3652;-3.125,2.4793,-1.965;-2.066,1.526,-3.021;-.8774,2.1955,2.06;3.4909,1.6309,2.7703;2.72,3.704,1.626;-.3583,-.8447,1.6674;.0673,-2.9752,.8441; 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 terbinafine CONF273 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 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 662 A 640 A 640 1000 662 79 79 1794.9486604458 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0577827033 0.000000 1.476014 0.000000 2.452927 1.511744 0.000000 3.243438 2.570259 1.438979 0.000000 4.493329 3.875574 2.479514 1.437892 0.000000 6.017557 6.225331 5.257800 5.548047 5.059039 0.000000 4.244259 4.815579 4.459208 3.596250 3.987500 6.294794 0.000000 3.333108 2.498965 1.376963 2.427791 2.807817 4.465319 5.414324 0.000000 3.447799 2.992522 2.506043 1.413761 2.444738 6.697407 3.047869 3.739864 0.000000 1.470091 2.454235 3.770112 4.486266 5.826832 7.344382 4.999196 4.688290 4.355599 0.000000 5.011560 4.341416 2.831328 2.461361 1.412124 4.210581 5.066849 2.422154 3.736026 6.440993 0.000000 4.546369 3.812411 2.433838 2.815794 2.420226 3.873073 5.681661 1.412182 4.228233 5.968274 1.377593 0.000000 5.544133 5.041445 3.780681 2.472323 1.424966 5.884224 3.880519 4.232703 2.802766 6.776330 2.470556 3.727281 0.000000 6.895709 7.361115 6.535973 6.767381 6.323968 1.558384 6.802301 5.881074 7.773303 8.097828 5.627809 5.393172 6.994217 0.000000 5.939956 6.046468 5.253441 5.909885 5.633833 1.544605 7.191629 4.227624 7.159767 7.193520 4.654869 3.860579 6.703330 2.539757 0.000000 6.997292 6.958477 5.747940 5.810581 4.964478 1.548333 6.831327 4.875036 7.010184 8.409080 3.916396 3.865959 5.593340 2.536519 2.544692 0.000000 4.252848 4.773017 4.117343 3.360565 3.421328 4.990473 1.362402 4.770023 3.368749 5.297707 4.216579 4.819968 3.480358 5.502106 5.990991 5.499150 0.000000 4.712409 4.373856 3.766496 2.434864 2.804732 7.298170 2.915285 4.862083 1.382606 5.546112 4.216771 5.050772 2.409634 8.287174 7.982494 7.427918 3.417020 0.000000 5.640159 5.244761 4.276538 2.838150 2.432291 6.942019 3.390863 5.067412 2.434678 6.667908 3.722439 4.852361 1.369469 7.936182 7.785829 6.799588 3.485590 1.417715 0.000000 4.823928 5.128294 4.190094 4.352645 4.022696 1.454664 4.866444 3.711946 5.384587 6.168953 3.512094 3.346029 4.849027 2.417245 2.463416 2.455329 3.592846 5.987462 5.759762 0.000000 3.307743 3.901107 3.285278 3.015326 3.273919 4.045903 2.394560 3.750567 3.453355 4.514152 3.752468 3.969309 3.878553 4.693055 4.818826 4.819593 1.408759 4.004399 4.207199 2.592432 0.000000 3.994558 4.432402 3.592785 3.577440 3.474348 2.673939 3.676887 3.530432 4.408501 5.314295 3.410830 3.444289 4.235819 3.420041 3.541270 3.529221 2.458659 4.995368 4.928711 1.221062 1.372164 0.000000 2.147363 1.099050 2.146357 3.435527 4.610011 6.502563 5.887671 2.617742 4.002375 2.824462 4.820720 4.020131 5.874037 7.682994 6.060276 7.259496 5.761544 5.381894 6.193702 5.586836 4.764565 5.081630 0.000000 2.088415 1.092220 2.155799 2.755851 4.160812 7.192748 4.893604 3.329990 2.709195 2.579222 4.868351 4.542039 5.136099 8.327078 7.095301 7.841721 5.120790 4.036751 5.095725 6.032126 4.502577 5.233346 1.750256 0.000000 5.246257 5.744291 5.357919 4.327918 4.567223 7.118766 1.082789 6.336632 3.588778 5.901061 5.726184 6.502450 4.126192 7.561811 8.118690 7.523705 2.138762 3.033584 3.373308 5.730530 3.391277 4.587574 6.834110 5.695819 0.000000 3.516237 4.219089 4.198135 3.558804 4.316078 6.677124 1.083260 5.296631 2.857519 4.060094 5.414205 5.827582 4.447549 7.229983 7.380544 7.366860 2.132086 3.060902 3.914482 5.223595 2.631463 4.003190 5.286219 4.208245 1.850923 0.000000 3.463945 2.685092 2.130641 3.414545 3.892346 4.677745 6.236163 1.084772 4.629257 4.671855 3.394113 2.158615 5.317282 6.052517 4.078563 5.242749 5.599088 5.837886 6.131557 4.128240 4.435347 4.106655 2.373030 3.615691 7.212013 6.010629 0.000000 2.995455 2.640124 2.747716 2.166094 3.432031 7.301444 3.348823 4.111747 1.081645 3.594176 4.620186 4.883657 3.884069 8.329511 7.635012 7.779836 3.907548 2.129159 3.408052 5.961734 3.876086 4.937766 3.648671 2.075523 3.919674 2.801555 4.825630 0.000000 2.101762 3.389111 4.548973 5.187184 6.443757 7.410034 5.035186 5.386214 5.032139 1.091457 7.040853 6.592122 7.332316 7.963345 7.314592 8.596332 5.338516 6.112926 7.199963 6.242851 4.573541 5.378414 3.771440 3.614441 5.926704 4.089328 5.355022 4.323585 0.000000 2.102392 2.755063 4.040004 4.486874 5.886799 8.062617 4.826345 5.165052 4.028063 1.093021 6.699879 6.401194 6.675660 8.848172 8.031551 9.024198 5.380897 5.106587 6.361938 6.800926 4.853390 5.838022 3.288791 2.434960 5.595423 3.809549 5.300739 3.093906 1.766300 0.000000 2.158249 2.721424 4.177187 5.112889 6.460426 7.826898 6.060075 4.928321 5.105329 1.099241 6.944376 6.297992 7.514865 8.633925 7.466370 8.906388 6.291379 6.368819 7.483940 6.773757 5.404910 6.049999 2.654363 2.847068 6.969365 5.138498 4.692638 4.327125 1.778173 1.773996 0.000000 6.056918 5.425428 3.915498 3.441114 2.158586 4.264285 5.673225 3.409094 4.600505 7.495989 1.084181 2.142602 2.689702 5.630705 4.861455 3.578925 4.731295 4.840970 4.054224 3.820412 4.429044 3.926068 5.882848 5.936713 6.217543 6.171087 4.291747 5.558420 8.056108 7.751938 8.016155 0.000000 5.365349 4.660236 3.403456 3.898884 3.403670 3.661062 6.645409 2.161666 5.311167 6.764501 2.136906 1.083556 4.604400 5.218843 3.405328 3.490362 5.682272 6.108246 5.815361 3.558865 4.768369 3.992679 4.681356 5.453319 7.470678 6.821940 2.472012 5.950349 7.352586 7.290521 6.998505 2.470897 0.000000 6.499058 5.994473 4.641191 3.447480 2.164448 5.906508 4.651947 4.852764 3.887135 7.782237 2.685379 4.057542 1.084553 6.981795 6.830293 5.345668 4.091453 3.400243 2.134507 5.063274 4.532056 4.651006 6.764802 6.155801 4.796976 5.348938 5.916738 4.968476 8.308223 7.730271 8.509818 2.447640 4.751244 0.000000 6.551996 7.198265 6.581546 6.932136 6.706351 2.203241 6.742618 6.023917 7.858940 7.625708 6.137678 5.786203 7.452859 1.091378 2.785068 3.498210 5.535494 8.464591 8.284762 2.687604 4.621767 3.479686 7.495378 8.181899 7.558290 7.046201 6.091982 8.287919 7.373734 8.433741 8.140844 6.306713 5.696749 7.578504 0.000000 7.822767 8.218743 7.369441 7.660714 7.145853 2.164031 7.877665 6.575968 8.736298 9.023245 6.304088 5.997978 7.826372 1.092560 2.751503 2.754861 6.564710 9.258927 8.845045 3.357835 5.753692 4.447874 8.448952 9.214078 8.624138 8.312044 6.656416 9.311862 8.901538 9.813405 9.489129 6.198389 5.642378 7.725472 1.772238 0.000000 7.248291 7.754053 6.864969 6.875318 6.327307 2.203187 6.484544 6.354946 7.767936 8.454201 5.764918 5.785942 6.785516 1.091245 3.499401 2.772423 5.175487 8.108913 7.658385 2.685849 4.629685 3.477216 8.206253 8.646817 7.124644 7.044589 6.682820 8.385590 8.289183 9.112757 9.099455 5.673397 5.727712 6.695406 1.776363 1.773544 0.000000 5.594757 5.452847 4.592496 5.341306 5.083215 2.188719 7.156917 3.414641 6.669911 6.892133 4.009781 3.024480 6.259044 3.500786 1.091356 2.797132 6.024622 7.557926 7.383742 2.750242 4.833684 3.669052 5.379368 6.480951 8.096903 7.293367 3.208826 7.149941 7.171665 7.689410 7.092100 4.288158 2.451814 6.422374 3.791812 3.757493 4.354689 0.000000 5.524445 5.828946 5.293030 6.088756 6.053464 2.189647 7.143869 4.399756 7.247599 6.645734 5.248857 4.371964 7.179964 2.775983 1.091806 3.502120 6.031043 8.166209 8.142508 2.729443 4.753655 3.601936 5.796200 6.908472 8.126393 7.206174 4.104275 7.583233 6.659829 7.562988 6.873518 5.622415 4.074129 7.440145 2.574965 3.093623 3.787426 1.772295 0.000000 7.001013 7.071853 6.266281 6.919470 6.546974 2.167022 8.218547 5.158513 8.198784 8.227148 5.458305 4.675868 7.570018 2.773589 1.092227 2.770782 6.982307 8.989743 8.712338 3.399251 5.861169 4.547587 7.013158 8.123534 9.117914 8.446238 4.939823 8.700039 8.331783 9.089010 8.447071 5.513310 4.033561 7.590763 3.124308 2.535071 3.773229 1.769751 1.770764 0.000000 7.920982 7.871723 6.692617 6.839557 5.985306 2.165168 7.901928 5.709571 8.071789 9.311450 4.850799 4.689594 6.609879 2.758246 2.772303 1.092235 6.561205 8.503071 7.844987 3.390241 5.859358 4.535358 8.079476 8.788914 8.588401 8.432171 5.946875 8.830813 9.477948 9.979729 9.747338 4.430763 4.117391 6.290546 3.763637 2.525283 3.095594 3.133152 3.770684 2.549863 0.000000 7.332641 7.354836 6.096763 5.909692 4.936968 2.194210 6.500991 5.414122 6.979814 8.742716 4.075955 4.368088 5.297403 2.777619 3.502097 1.091593 5.158356 7.202729 6.444151 2.710938 4.745618 3.573463 7.793966 8.160720 7.069710 7.171974 5.940220 7.818123 8.892838 9.271482 9.348404 3.605645 4.185211 4.930414 3.785635 3.108789 2.566384 3.802242 4.351419 3.774733 1.772256 0.000000 6.737028 6.476737 5.170069 5.238897 4.322052 2.190296 6.799516 4.209714 6.516789 8.186136 3.108003 3.035565 5.034297 3.497638 2.788314 1.091088 5.537140 6.968520 6.322664 2.749215 4.845501 3.666604 6.732902 7.315403 7.499961 7.291561 4.626598 7.318628 8.509412 8.751332 8.631675 2.713722 2.569808 4.783175 4.354275 3.755356 3.784006 2.597036 3.798722 3.113682 1.770902 1.773534 0.000000 5.257706 5.668783 4.815793 3.942467 3.601354 4.880447 2.132240 5.291721 4.055472 6.361140 4.259161 5.054945 3.374219 5.299815 6.085210 5.152411 1.083650 3.844724 3.508681 3.630195 2.159191 2.721932 6.625427 6.036754 2.486326 3.095717 6.172465 4.754072 6.401436 6.452810 7.335439 4.527542 5.823980 3.711182 5.499531 6.314913 4.797077 6.185057 6.272484 6.989120 6.188453 4.618742 5.260913 0.000000 5.229588 4.998606 4.640825 3.413189 3.888466 8.270991 3.169903 5.828362 2.137526 5.823239 5.300360 6.109821 3.386003 9.182313 8.972936 8.447648 4.010686 1.084104 2.168093 6.920294 4.745063 5.862359 6.016082 4.486712 3.017070 3.193664 6.756306 2.443880 6.341848 5.207210 6.668645 5.906764 7.174507 4.290265 9.303517 10.182722 8.958846 8.577719 9.098106 9.996426 9.529069 8.180017 8.026749 4.461548 0.000000 6.643327 6.299205 5.359825 3.921299 3.418467 7.701243 3.896430 6.126302 3.409022 7.608352 4.602935 5.818948 2.134976 8.605117 8.654028 7.450031 4.094778 2.170023 1.083328 6.558740 5.028867 5.748063 7.259118 6.093411 3.576871 4.531245 7.197111 4.290667 8.093128 7.234581 8.457761 4.752376 6.731914 2.469720 8.998574 9.499884 8.216147 8.299545 9.049739 9.545403 8.469586 6.968469 7.017439 3.925040 2.490299 0.000000 2.273733 3.096458 2.880677 2.919672 3.628406 4.648227 2.599866 3.556143 3.227859 3.424562 4.185542 4.158237 4.406924 5.334872 5.125222 5.571979 2.149145 4.057653 4.593834 3.240366 1.094216 2.118270 3.968355 3.699134 3.681773 2.362726 4.098493 3.355442 3.498754 3.811720 4.328897 5.032132 5.002793 5.213371 5.101779 6.375798 5.425586 5.051797 4.881642 6.206472 6.579352 5.647800 5.524192 3.109027 4.707555 5.492601 0.000000 1.017123 2.031224 2.732829 3.715791 4.777567 5.374959 4.707698 3.204147 4.197615 2.035837 5.035685 4.383280 5.929992 6.198723 5.157775 6.485725 4.458711 5.442660 6.210963 4.307366 3.279204 3.655012 2.354632 2.910874 5.766216 4.102080 3.128283 3.907007 2.350314 2.935258 2.472457 6.038372 5.052814 6.793819 5.786072 7.077779 6.657494 4.885336 4.637960 6.193731 7.339377 6.916208 6.304808 5.395069 6.053701 7.229168 2.323380 0.000000 C21H26N(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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.7066,-2.6613,.3302;1.9516,-2.2106,-1.0538;1.1723,-.9476,-1.3415;1.6499,.3375,-.9043;.8312,1.4988,-1.125;-3.741,-.1048,.3301;2.034,.8921,2.6281;-.0393,-1.0262,-1.9911;2.9005,.5171,-.2698;2.6451,-3.7063,.7643;-.4084,1.3589,-1.7866;-.8318,.1206,-2.2168;1.2902,2.7735,-.6833;-4.6043,-.2016,1.6239;-4.0108,-1.328,-.5737;-4.0738,1.211,-.415;.7272,1.0007,2.2583;3.3112,1.7662,.1576;2.5006,2.9093,-.0573;-2.3506,-.0869,.7574;.0874,-.0909,1.6388;-1.2128,-.0775,1.2006;1.6908,-2.9808,-1.7932;3.0242,-2.037,-1.165;2.5612,1.7137,3.0965;2.5691,-.0427,2.5126;-.3948,-1.9897,-2.3404;3.5443,-.3348,-.0974;2.3625,-4.0566,1.7586;3.6513,-3.2846,.8298;2.6819,-4.5711,.0867;-1.0151,2.2401,-1.9623;-1.7691,.0235,-2.7519;.666,3.6414,-.8663;-4.3868,-1.1165,2.1778;-5.6566,-.2162,1.3305;-4.4368,.6564,2.277;-3.4055,-1.2873,-1.4809;-3.7901,-2.2606,-.0506;-5.0636,-1.3377,-.8643;-5.131,1.2053,-.6894;-3.8844,2.0817,.2155;-3.4817,1.3041,-1.3268;.1867,1.9303,2.3919;4.2829,1.8801,.6245;2.847,3.8831,.267;.6678,-1.0071,1.494;.7628,-3.0383,.3701; 0.3724592 0.2176458 0.1925609 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.72D-06 NBF= 640 NBsUse= 634 1.00D-06 EigRej= 7.81D-07 NBFU= 634 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.597498481438 -870.597498481311 0.000000000127 -870.597498481 2 8.665040838139e+02 -5.588171279538e+03 2.056178819501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 1.5766 786.38 0.0125 0.000 77 80 -0.13165 78 80 0.30138 79 80 0.62621 -870.539557979 2 Singlet-A 1.6601 746.85 0.0077 0.000 77 80 0.13483 78 80 0.63468 79 80 -0.27917 3 Singlet-A 2.5993 477.00 0.1130 0.000 74 80 0.10410 75 80 -0.27277 77 80 0.61716 79 80 0.16223 4 Singlet-A 2.8635 432.99 0.0557 0.000 74 80 -0.24004 75 80 0.57569 76 80 0.12926 77 80 0.28811 5 Singlet-A 3.1354 395.44 0.0335 0.000 74 80 -0.32436 75 80 -0.25285 76 80 0.56508 6 Singlet-A 3.6619 338.58 0.1869 0.000 70 80 0.10240 74 80 0.55398 75 80 0.15171 76 80 0.35495 79 82 -0.10330 7 Singlet-A 4.0887 303.24 0.0069 0.000 78 81 0.60120 79 81 0.35536 8 Singlet-A 4.2252 293.44 0.0504 0.000 77 81 -0.10126 77 82 -0.11745 78 81 -0.36305 79 81 0.56230 9 Singlet-A 4.2624 290.88 0.0003 0.000 73 80 0.70140 10 Singlet-A 4.4922 276.00 0.0067 0.000 77 81 0.46072 79 81 0.15657 79 82 0.49666 PT24684.300S 2024-10-29T01:22:24.000 -14.42205 -10.37441 -10.34955 -10.34507 -10.33757 -10.33278 -10.31974 -10.31481 -10.31459 -10.31378 -10.31171 -10.30845 -10.30533 -10.30333 -10.30123 -10.30089 -10.29800 -10.29773 -10.29247 -10.28300 -10.28181 -10.27940 -1.02634 -1.00248 -0.98206 -0.96390 -0.95146 -0.91003 -0.90582 -0.87028 -0.85913 -0.84045 -0.81017 -0.80889 -0.80837 -0.75738 -0.74803 -0.74276 -0.74023 -0.71923 -0.70249 -0.66904 -0.64550 -0.63593 -0.62286 -0.60793 -0.60288 -0.59992 -0.57637 -0.57020 -0.56643 -0.56530 -0.56328 -0.56259 -0.54762 -0.54398 -0.53364 -0.52826 -0.52682 -0.51479 -0.51410 -0.51070 -0.49899 -0.49002 -0.48830 -0.48780 -0.48507 -0.47956 -0.46861 -0.46750 -0.46383 -0.45972 -0.45120 -0.41739 -0.41239 -0.40278 -0.37860 -0.35380 -0.34760 -0.26725 -0.17570 -0.14924 -0.12942 -0.11374 -0.10663 -0.10255 -0.09728 -0.09422 -0.08399 -0.07734 -0.07341 -0.07162 -0.06656 -0.06004 -0.05556 -0.05103 -0.04874 -0.04736 -0.04536 -0.04364 -0.03871 -0.03653 -0.03305 -0.03098 -0.03073 -0.02167 -0.02065 -0.01764 -0.01456 -0.01204 -0.00968 -0.00463 -0.00018 0.00095 0.00405 0.01092 0.01325 0.01574 0.01861 0.02430 0.02507 0.02758 0.03183 0.03416 0.03738 0.03826 0.04274 0.04637 0.04915 0.05022 0.05276 0.05919 0.06240 0.06463 0.06764 0.07086 0.07166 0.07360 0.07612 0.08204 0.08441 0.08750 0.08811 0.09117 0.09314 0.09501 0.09699 0.09936 0.10244 0.10399 0.10981 0.11092 0.11480 0.11634 0.11839 0.11966 0.12214 0.12510 0.12661 0.12829 0.12849 0.13319 0.13563 0.13783 0.14113 0.14188 0.14583 0.14625 0.15007 0.15091 0.15393 0.15637 0.15722 0.16033 0.16159 0.16577 0.16699 0.17031 0.17041 0.17227 0.17670 0.18215 0.18319 0.18438 0.18559 0.18939 0.19207 0.19452 0.19518 0.19969 0.20444 0.20728 0.20895 0.21103 0.21416 0.22173 0.22604 0.23059 0.23349 0.23614 0.24224 0.24579 0.25264 0.25706 0.25871 0.26507 0.27505 0.27948 0.28792 0.28947 0.30340 0.30923 0.32776 0.34250 0.34496 0.35677 0.36247 0.37182 0.37453 0.37892 0.38446 0.39193 0.39642 0.40345 0.41033 0.41786 0.42410 0.42669 0.42801 0.43290 0.43936 0.44149 0.44576 0.45927 0.46461 0.46584 0.46928 0.47070 0.47568 0.48593 0.49670 0.50133 0.50305 0.50882 0.51186 0.51503 0.52186 0.52744 0.53462 0.53618 0.54328 0.54494 0.55125 0.55751 0.56208 0.56513 0.56628 0.57467 0.57872 0.58278 0.58608 0.58839 0.59148 0.59408 0.59676 0.59700 0.60296 0.60577 0.60805 0.61116 0.61512 0.62051 0.62626 0.62735 0.63027 0.63418 0.63974 0.64251 0.64469 0.64964 0.65436 0.66285 0.66623 0.66815 0.67346 0.68017 0.68206 0.68571 0.68945 0.69996 0.70595 0.71332 0.72255 0.72793 0.73665 0.73914 0.74332 0.74964 0.75375 0.76420 0.77236 0.77932 0.78722 0.79208 0.79490 0.80449 0.81766 0.82910 0.83568 0.84071 0.84704 0.86496 0.87520 0.87860 0.89036 0.89827 0.90769 0.91475 0.91933 0.92676 0.93150 0.93561 0.94470 0.95017 0.95816 0.96759 0.97625 0.98209 0.99226 0.99802 1.00522 1.01903 1.02988 1.03303 1.03520 1.04418 1.05656 1.06470 1.07381 1.08515 1.10366 1.12183 1.12270 1.13610 1.14547 1.14739 1.17068 1.18380 1.20220 1.22648 1.23876 1.24692 1.26475 1.28291 1.29585 1.31429 1.32387 1.33060 1.33977 1.34310 1.34749 1.35189 1.35641 1.36669 1.36866 1.37795 1.38293 1.38571 1.39255 1.40011 1.40909 1.41423 1.41915 1.43108 1.43966 1.44719 1.45299 1.45715 1.46354 1.47328 1.48018 1.48176 1.48272 1.49163 1.49812 1.50338 1.50834 1.50949 1.51590 1.52067 1.52718 1.53511 1.53976 1.54902 1.55406 1.55744 1.56363 1.57110 1.58281 1.59155 1.59396 1.60198 1.61787 1.62068 1.63369 1.63553 1.64000 1.64545 1.65115 1.65628 1.66131 1.66914 1.67422 1.68378 1.68750 1.69313 1.70410 1.70844 1.72307 1.72567 1.73915 1.74577 1.74927 1.76506 1.77115 1.78858 1.79339 1.80216 1.80870 1.81241 1.82219 1.82573 1.83969 1.84400 1.85359 1.85775 1.85968 1.87248 1.87822 1.88124 1.89142 1.89515 1.90734 1.91823 1.92449 1.94521 1.95156 1.98129 1.98705 1.99428 1.99784 2.00915 2.01109 2.01980 2.02942 2.04077 2.05468 2.06183 2.07135 2.07999 2.09030 2.09064 2.09558 2.10881 2.12247 2.12932 2.13548 2.15883 2.18197 2.18645 2.20848 2.22799 2.25870 2.26636 2.27971 2.28292 2.31113 2.31654 2.32502 2.32932 2.33665 2.34118 2.35472 2.37053 2.37728 2.38210 2.39651 2.40638 2.40878 2.41861 2.42239 2.42516 2.43647 2.43861 2.44062 2.44651 2.45241 2.47867 2.48509 2.49306 2.50495 2.51157 2.51772 2.52017 2.52708 2.54139 2.54435 2.57269 2.57554 2.59324 2.59973 2.60348 2.61008 2.61781 2.63245 2.63469 2.64512 2.64813 2.65414 2.65677 2.66292 2.67387 2.68125 2.68428 2.68877 2.70544 2.71171 2.72094 2.72551 2.73481 2.74692 2.75724 2.76482 2.76711 2.78364 2.78739 2.79272 2.80311 2.80586 2.81725 2.82823 2.83702 2.83878 2.85193 2.87155 2.87954 2.89024 2.90329 2.90919 2.91410 2.92509 2.93061 2.94108 2.97132 2.98582 2.99485 3.01593 3.02177 3.05755 3.07951 3.08748 3.09672 3.09905 3.11078 3.13379 3.16585 3.17892 3.21777 3.25707 3.29608 3.30447 3.32938 3.37630 3.39849 3.40677 3.42477 3.46636 3.48859 3.49997 3.50647 3.52715 3.55290 3.59655 3.61863 3.65721 3.67552 3.68203 3.68603 3.70683 3.71336 3.71659 3.71795 3.72433 3.74834 3.76970 3.87433 3.92046 3.92766 3.95333 4.01160 4.09643 4.11547 4.15879 4.17089 4.18675 4.23994 4.26718 4.31403 4.65714 4.70591 4.71743 4.75628 23.39422 23.49617 23.66952 23.71399 23.74708 23.77646 23.82375 23.83298 23.84441 23.85383 23.85478 23.86239 23.88567 23.90393 23.91971 23.99758 24.00597 24.01642 24.06449 24.07375 24.99460 35.46400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H H H -0.266634 -0.608117 0.538877 0.389956 0.172202 0.312890 -0.244112 -0.298395 -0.599999 -0.306924 -0.121212 0.003762 0.028498 -0.500882 -0.556683 -0.495475 -0.335779 -0.411897 -0.347845 0.306947 -0.105657 0.165273 0.161117 0.149980 0.192841 0.195025 0.135786 0.145020 0.153332 0.149753 0.139476 0.141021 0.144129 0.141107 0.169558 0.175979 0.168516 0.136812 0.165649 0.171157 0.172350 0.165146 0.136538 0.166762 0.161546 0.154743 0.256963 0.230899 1.00000 -0.4113 0.1593 2.6977 2.7336 -84.2823 -105.3640 -118.9643 1.0473 9.3076 4.6809 18.5879 -2.4938 -16.0941 1.0473 9.3076 4.6809 -59.9191 -10.5225 27.0013 33.5238 0.4541 33.5192 2.2606 1.0479 8.3677 14.2545 -4330.8023 -2163.0858 -1577.7654 25.0002 59.8147 -18.8246 -1.8918 87.7024 44.8464 -1142.6975 -1054.6004 -632.7938 36.3381 42.1867 3.8542 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 APULGAR 2024-10-29T00:00:00.000 0 Electronic spectrum terbinafineCONF273 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.5974985 RMSD=9.117e-09 PG=C01 [X(C21H26N1)] 0 0.9270385897 -2.6846031819 1.3034272604 0 1.9204608693 -2.3912468325 0.2519185353 0 1.573227493 -1.1005714866 -0.4544503605 0 1.9003451681 0.1757503346 0.1240440822 0 1.472120377 1.3752890696 -0.5432374832 0 -3.3332025446 0.3096499169 -1.7124954497 0 0.4212856672 1.0328280947 3.2880314606 0 0.8901366707 -1.1389714282 -1.6494142237 0 2.6365120386 0.3094927151 1.3235815497 0 1.3571586141 -3.758364858 2.2107318158 0 0.7643837214 1.2773281097 -1.7612714393 0 0.4847876427 0.0434947255 -2.3064710569 0 1.7799141481 2.643322641 0.0293721623 0 -4.7546143963 0.4107027222 -1.0816726747 0 -3.2313401918 -0.9675999257 -2.5750851782 0 -3.0570059374 1.5710995098 -2.5667767833 0 -0.4668146477 1.215082473 2.2710746788 0 2.9082394083 1.5548218481 1.8592308056 0 2.4814603796 2.736176045 1.2018291871 0 -2.3898512772 0.2513559854 -0.6067203828 0 -0.809877509 0.1268539593 1.4448367458 0 -1.6679890344 0.2075100462 0.3771416848 0 1.9983992797 -3.2041944593 -0.4835757682 0 2.901102556 -2.320044459 0.7275406004 0 0.7167118418 1.8483464982 3.9361711359 0 0.817085435 0.0495682655 3.5116261742 0 0.6584786068 -2.0981856356 -2.0999389646 0 2.981410054 -0.5730332339 1.8452606315 0 0.5507249721 -3.9864750248 2.9099522704 0 2.2189777192 -3.4185393008 2.7908018104 0 1.640705943 -4.6843102466 1.6905806033 0 0.4559914199 2.1855350855 -2.2667448698 0 -0.0308255994 -0.0252866736 -3.2570005342 0 1.459086299 3.5390709172 -0.4911658013 0 -4.9772367267 -0.4617768789 -0.4649687178 0 -5.4846597719 0.4566124148 -1.8932225497 0 -4.8544532832 1.3103226985 -0.4721389957 0 -2.2380344203 -1.065372974 -3.0164933875 0 -3.4372317075 -1.8608562594 -1.9820069941 0 -3.962630334 -0.9164682874 -3.3847517525 0 -3.8000954671 1.628134028 -3.3652395511 0 -3.124977181 2.4793112988 -1.9650242079 0 -2.0659833582 1.5259534685 -3.0209893213 0 -0.8774148664 2.1954626259 2.0599818569 0 3.4908989376 1.6308997583 2.7702753065 0 2.72004808 3.7040486263 1.6259720154 0 -0.3582839831 -0.8446686707 1.6673593913 0 0.0673168775 -2.9752177209 0.8441223216 Gaussian 16 29-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.927,-2.6846,1.3034;1.9205,-2.3912,.2519;1.5732,-1.1006,-.4545;1.9003,.1757,.124;1.4721,1.3753,-.5432;-3.3332,.3096,-1.7125;.4213,1.0328,3.288;.8901,-1.139,-1.6494;2.6365,.3095,1.3236;1.3572,-3.7584,2.2107;.7644,1.2773,-1.7613;.4848,.0435,-2.3065;1.7799,2.6433,.0294;-4.7546,.4107,-1.0817;-3.2313,-.9676,-2.5751;-3.057,1.5711,-2.5668;-.4668,1.2151,2.2711;2.9082,1.5548,1.8592;2.4815,2.7362,1.2018;-2.3899,.2514,-.6067;-.8099,.1269,1.4448;-1.668,.2075,.3771;1.9984,-3.2042,-.4836;2.9011,-2.32,.7275;.7167,1.8483,3.9362;.8171,.0496,3.5116;.6585,-2.0982,-2.0999;2.9814,-.573,1.8453;.5507,-3.9865,2.91;2.219,-3.4185,2.7908;1.6407,-4.6843,1.6906;.456,2.1855,-2.2667;-.0308,-.0253,-3.257;1.4591,3.5391,-.4912;-4.9772,-.4618,-.465;-5.4847,.4566,-1.8932;-4.8545,1.3103,-.4721;-2.238,-1.0654,-3.0165;-3.4372,-1.8609,-1.982;-3.9626,-.9165,-3.3848;-3.8001,1.6281,-3.3652;-3.125,2.4793,-1.965;-2.066,1.526,-3.021;-.8774,2.1955,2.06;3.4909,1.6309,2.7703;2.72,3.704,1.626;-.3583,-.8447,1.6674;.0673,-2.9752,.8441; 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 terbinafine CONF273 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 79 79 1794.9486604458 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0577827033 0.000000 1.476014 0.000000 2.452927 1.511744 0.000000 3.243438 2.570259 1.438979 0.000000 4.493329 3.875574 2.479514 1.437892 0.000000 6.017557 6.225331 5.257800 5.548047 5.059039 0.000000 4.244259 4.815579 4.459208 3.596250 3.987500 6.294794 0.000000 3.333108 2.498965 1.376963 2.427791 2.807817 4.465319 5.414324 0.000000 3.447799 2.992522 2.506043 1.413761 2.444738 6.697407 3.047869 3.739864 0.000000 1.470091 2.454235 3.770112 4.486266 5.826832 7.344382 4.999196 4.688290 4.355599 0.000000 5.011560 4.341416 2.831328 2.461361 1.412124 4.210581 5.066849 2.422154 3.736026 6.440993 0.000000 4.546369 3.812411 2.433838 2.815794 2.420226 3.873073 5.681661 1.412182 4.228233 5.968274 1.377593 0.000000 5.544133 5.041445 3.780681 2.472323 1.424966 5.884224 3.880519 4.232703 2.802766 6.776330 2.470556 3.727281 0.000000 6.895709 7.361115 6.535973 6.767381 6.323968 1.558384 6.802301 5.881074 7.773303 8.097828 5.627809 5.393172 6.994217 0.000000 5.939956 6.046468 5.253441 5.909885 5.633833 1.544605 7.191629 4.227624 7.159767 7.193520 4.654869 3.860579 6.703330 2.539757 0.000000 6.997292 6.958477 5.747940 5.810581 4.964478 1.548333 6.831327 4.875036 7.010184 8.409080 3.916396 3.865959 5.593340 2.536519 2.544692 0.000000 4.252848 4.773017 4.117343 3.360565 3.421328 4.990473 1.362402 4.770023 3.368749 5.297707 4.216579 4.819968 3.480358 5.502106 5.990991 5.499150 0.000000 4.712409 4.373856 3.766496 2.434864 2.804732 7.298170 2.915285 4.862083 1.382606 5.546112 4.216771 5.050772 2.409634 8.287174 7.982494 7.427918 3.417020 0.000000 5.640159 5.244761 4.276538 2.838150 2.432291 6.942019 3.390863 5.067412 2.434678 6.667908 3.722439 4.852361 1.369469 7.936182 7.785829 6.799588 3.485590 1.417715 0.000000 4.823928 5.128294 4.190094 4.352645 4.022696 1.454664 4.866444 3.711946 5.384587 6.168953 3.512094 3.346029 4.849027 2.417245 2.463416 2.455329 3.592846 5.987462 5.759762 0.000000 3.307743 3.901107 3.285278 3.015326 3.273919 4.045903 2.394560 3.750567 3.453355 4.514152 3.752468 3.969309 3.878553 4.693055 4.818826 4.819593 1.408759 4.004399 4.207199 2.592432 0.000000 3.994558 4.432402 3.592785 3.577440 3.474348 2.673939 3.676887 3.530432 4.408501 5.314295 3.410830 3.444289 4.235819 3.420041 3.541270 3.529221 2.458659 4.995368 4.928711 1.221062 1.372164 0.000000 2.147363 1.099050 2.146357 3.435527 4.610011 6.502563 5.887671 2.617742 4.002375 2.824462 4.820720 4.020131 5.874037 7.682994 6.060276 7.259496 5.761544 5.381894 6.193702 5.586836 4.764565 5.081630 0.000000 2.088415 1.092220 2.155799 2.755851 4.160812 7.192748 4.893604 3.329990 2.709195 2.579222 4.868351 4.542039 5.136099 8.327078 7.095301 7.841721 5.120790 4.036751 5.095725 6.032126 4.502577 5.233346 1.750256 0.000000 5.246257 5.744291 5.357919 4.327918 4.567223 7.118766 1.082789 6.336632 3.588778 5.901061 5.726184 6.502450 4.126192 7.561811 8.118690 7.523705 2.138762 3.033584 3.373308 5.730530 3.391277 4.587574 6.834110 5.695819 0.000000 3.516237 4.219089 4.198135 3.558804 4.316078 6.677124 1.083260 5.296631 2.857519 4.060094 5.414205 5.827582 4.447549 7.229983 7.380544 7.366860 2.132086 3.060902 3.914482 5.223595 2.631463 4.003190 5.286219 4.208245 1.850923 0.000000 3.463945 2.685092 2.130641 3.414545 3.892346 4.677745 6.236163 1.084772 4.629257 4.671855 3.394113 2.158615 5.317282 6.052517 4.078563 5.242749 5.599088 5.837886 6.131557 4.128240 4.435347 4.106655 2.373030 3.615691 7.212013 6.010629 0.000000 2.995455 2.640124 2.747716 2.166094 3.432031 7.301444 3.348823 4.111747 1.081645 3.594176 4.620186 4.883657 3.884069 8.329511 7.635012 7.779836 3.907548 2.129159 3.408052 5.961734 3.876086 4.937766 3.648671 2.075523 3.919674 2.801555 4.825630 0.000000 2.101762 3.389111 4.548973 5.187184 6.443757 7.410034 5.035186 5.386214 5.032139 1.091457 7.040853 6.592122 7.332316 7.963345 7.314592 8.596332 5.338516 6.112926 7.199963 6.242851 4.573541 5.378414 3.771440 3.614441 5.926704 4.089328 5.355022 4.323585 0.000000 2.102392 2.755063 4.040004 4.486874 5.886799 8.062617 4.826345 5.165052 4.028063 1.093021 6.699879 6.401194 6.675660 8.848172 8.031551 9.024198 5.380897 5.106587 6.361938 6.800926 4.853390 5.838022 3.288791 2.434960 5.595423 3.809549 5.300739 3.093906 1.766300 0.000000 2.158249 2.721424 4.177187 5.112889 6.460426 7.826898 6.060075 4.928321 5.105329 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AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.7066,-2.6613,.3302;1.9516,-2.2106,-1.0538;1.1723,-.9476,-1.3415;1.6499,.3375,-.9043;.8312,1.4988,-1.125;-3.741,-.1048,.3301;2.034,.8921,2.6281;-.0393,-1.0262,-1.9911;2.9005,.5171,-.2698;2.6451,-3.7063,.7643;-.4084,1.3589,-1.7866;-.8318,.1206,-2.2168;1.2902,2.7735,-.6833;-4.6043,-.2016,1.6239;-4.0108,-1.328,-.5737;-4.0738,1.211,-.415;.7272,1.0007,2.2583;3.3112,1.7662,.1576;2.5006,2.9093,-.0573;-2.3506,-.0869,.7574;.0874,-.0909,1.6388;-1.2128,-.0775,1.2006;1.6908,-2.9808,-1.7932;3.0242,-2.037,-1.165;2.5612,1.7137,3.0965;2.5691,-.0427,2.5126;-.3948,-1.9897,-2.3404;3.5443,-.3348,-.0974;2.3625,-4.0566,1.7586;3.6513,-3.2846,.8298;2.6819,-4.5711,.0867;-1.0151,2.2401,-1.9623;-1.7691,.0235,-2.7519;.666,3.6414,-.8663;-4.3868,-1.1165,2.1778;-5.6566,-.2162,1.3305;-4.4368,.6564,2.277;-3.4055,-1.2873,-1.4809;-3.7901,-2.2606,-.0506;-5.0636,-1.3377,-.8643;-5.131,1.2053,-.6894;-3.8844,2.0817,.2155;-3.4817,1.3041,-1.3268;.1867,1.9303,2.3919;4.2829,1.8801,.6245;2.847,3.8831,.267;.6678,-1.0071,1.494;.7628,-3.0383,.3701; 0.3724592 0.2176458 0.1925609 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1092 RedAO= T EigKep= 1.12D-06 NBF= 1092 NBsUse= 1084 1.00D-06 EigRej= 9.46D-07 NBFU= 1084 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= 1217 1217 1217 1217 1217 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.604725161410 -870.630276898351 -0.025551736941 -870.656203212515 -0.025926314163 -870.656306455445 -0.000103242930 -870.656327304618 -0.000020849173 -870.656336501841 -0.000009197223 -870.656337098540 -0.000000596699 -870.656337175692 -0.000000077152 -870.656337183533 -0.000000007840 -870.656337184756 -0.000000001224 -870.656337184933 -0.000000000177 -870.656337184743 0.000000000191 -870.656337185 12 8.662644517461e+02 -5.588215559844e+03 2.056403893171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.79768 0.80834 0.81229 0.81481 0.82064 0.83003 0.83095 0.84271 0.84319 0.84811 0.85571 0.86182 0.86707 0.86907 0.87347 0.87721 0.88213 0.89306 0.89525 0.89870 0.90364 0.91525 0.92033 0.92450 0.93110 0.93528 0.93910 0.94430 0.94982 0.96168 0.96274 0.96797 0.97192 0.97908 0.98190 0.98498 0.98897 0.99058 0.99416 0.99778 1.00204 1.00602 1.00896 1.01531 1.02418 1.02947 1.03539 1.03898 1.04295 1.05158 1.05303 1.05565 1.06133 1.06760 1.07350 1.07953 1.08181 1.08773 1.08898 1.09327 1.10034 1.10456 1.10831 1.11020 1.11236 1.11453 1.12243 1.12367 1.12773 1.13373 1.13593 1.13879 1.14213 1.14697 1.15040 1.15527 1.16172 1.16638 1.16973 1.17548 1.18153 1.18261 1.18576 1.19466 1.20130 1.20406 1.20687 1.21256 1.21814 1.22215 1.22583 1.22976 1.23497 1.24127 1.24438 1.24824 1.25208 1.25491 1.25758 1.26217 1.26837 1.27212 1.27771 1.28338 1.28623 1.28911 1.29588 1.29707 1.30359 1.30678 1.31245 1.31633 1.32281 1.32507 1.33140 1.33417 1.34344 1.34429 1.34688 1.35426 1.35632 1.36041 1.36284 1.37351 1.37617 1.37872 1.38571 1.39077 1.39827 1.40215 1.40420 1.40666 1.41064 1.41343 1.41815 1.42123 1.43212 1.43833 1.44609 1.44764 1.44940 1.45196 1.45754 1.46061 1.46649 1.47133 1.48401 1.48692 1.49229 1.50202 1.50224 1.51098 1.51573 1.52122 1.53146 1.54085 1.54753 1.55594 1.55904 1.56704 1.57550 1.58033 1.58638 1.59338 1.59787 1.60054 1.60869 1.61636 1.62815 1.63384 1.64680 1.65349 1.66459 1.66575 1.67913 1.68130 1.69257 1.69860 1.71040 1.71989 1.72351 1.73343 1.73871 1.74679 1.75480 1.76129 1.76906 1.77424 1.77827 1.79672 1.80452 1.81332 1.81913 1.82755 1.83059 1.83992 1.84576 1.85085 1.85775 1.86716 1.87724 1.87812 1.88986 1.89670 1.90073 1.90667 1.91533 1.92364 1.92954 1.93557 1.94755 1.95058 1.95423 1.97125 1.97565 1.98089 1.98755 1.99373 1.99850 2.00630 2.01572 2.02584 2.03022 2.03250 2.04012 2.04339 2.04506 2.06084 2.06670 2.08140 2.09386 2.10248 2.11275 2.12063 2.14074 2.15338 2.16752 2.18429 2.18872 2.20454 2.20675 2.21855 2.22225 2.25027 2.25965 2.28216 2.29619 2.29917 2.31037 2.31962 2.33239 2.33760 2.33995 2.34934 2.35723 2.38888 2.39291 2.40461 2.41060 2.42369 2.44629 2.45931 2.47371 2.47634 2.52419 2.52586 2.53346 2.54070 2.54774 2.55051 2.56129 2.57609 2.57849 2.58862 2.59536 2.61138 2.61444 2.62330 2.63312 2.63947 2.65553 2.67502 2.68114 2.68444 2.69174 2.69519 2.70062 2.70433 2.71433 2.72620 2.72944 2.73340 2.73859 2.75212 2.75602 2.75767 2.76659 2.77132 2.78102 2.78825 2.79108 2.79696 2.79928 2.80482 2.81445 2.81560 2.82574 2.83102 2.83570 2.84007 2.84195 2.84425 2.84858 2.85869 2.86440 2.87938 2.88701 2.89292 2.89554 2.89964 2.90728 2.91344 2.92017 2.93177 2.94056 2.94358 2.95502 2.96447 2.96968 2.97654 2.98360 2.98831 2.99535 2.99737 3.00658 3.01696 3.02210 3.02584 3.03520 3.04040 3.04441 3.05290 3.06215 3.06566 3.07309 3.08125 3.08742 3.09290 3.09585 3.10305 3.11970 3.12385 3.12677 3.13041 3.13349 3.14064 3.14503 3.15682 3.16036 3.16272 3.16646 3.17021 3.17526 3.18295 3.19075 3.19323 3.19901 3.20887 3.21219 3.21843 3.22101 3.22618 3.23389 3.24140 3.24726 3.25724 3.26431 3.27337 3.28051 3.28341 3.28852 3.29440 3.29732 3.30898 3.31359 3.32051 3.32589 3.33409 3.34440 3.34693 3.35681 3.36163 3.37666 3.37681 3.38817 3.39458 3.39804 3.41043 3.41443 3.42390 3.43329 3.44272 3.45299 3.45760 3.46834 3.47527 3.48475 3.49030 3.50219 3.50637 3.51526 3.52398 3.52930 3.53972 3.54659 3.55541 3.56418 3.57890 3.58179 3.59277 3.59817 3.61245 3.61794 3.62316 3.63807 3.65133 3.65453 3.66387 3.67298 3.68984 3.70044 3.71031 3.71851 3.72303 3.73036 3.73491 3.74317 3.75767 3.76605 3.77962 3.79451 3.80238 3.81482 3.81888 3.83320 3.84382 3.85631 3.87701 3.88050 3.88739 3.90518 3.91487 3.93217 3.93585 3.94526 3.95187 3.95969 3.99828 4.01569 4.02474 4.02848 4.04481 4.05283 4.07683 4.08115 4.09950 4.11532 4.12286 4.13521 4.13751 4.14955 4.15937 4.16899 4.16985 4.18177 4.18983 4.19060 4.19814 4.20398 4.20640 4.21057 4.21980 4.22657 4.23029 4.23624 4.23687 4.24436 4.24680 4.25205 4.26513 4.26711 4.27313 4.27657 4.28718 4.28984 4.29566 4.30368 4.30903 4.31155 4.32610 4.33224 4.34390 4.35218 4.35362 4.35425 4.36120 4.36819 4.38475 4.38888 4.40126 4.40603 4.41101 4.41887 4.42673 4.43940 4.44198 4.45157 4.46841 4.47283 4.47594 4.48100 4.48545 4.48716 4.49521 4.50458 4.50789 4.52125 4.54643 4.55939 4.57048 4.58003 4.59495 4.60815 4.61608 4.62174 4.63877 4.64828 4.65151 4.66370 4.66606 4.69514 4.69561 4.70158 4.71664 4.74214 4.75205 4.77375 4.78175 4.80476 4.81941 4.86041 4.87699 4.88332 4.89141 4.89463 4.93346 4.94315 4.98272 4.99718 5.04720 5.10984 5.14715 5.20129 5.25113 5.33018 5.34363 5.35065 5.37339 5.39278 5.48635 5.52251 5.53630 5.64704 5.67601 5.68930 5.69485 5.69808 5.70260 5.71334 5.72578 5.73492 5.75773 5.76538 5.77936 5.78581 5.80021 5.82328 5.83623 5.86826 5.89181 5.94022 6.00455 6.01310 6.02935 6.09716 6.11265 6.15594 6.26693 6.42860 6.47587 6.94651 6.97333 6.98157 7.00866 7.02619 7.03349 7.05246 7.05419 7.06140 7.06627 7.07069 7.08899 7.10540 7.11218 7.13574 7.14324 7.14594 7.17159 7.18541 7.18875 7.19347 7.20071 7.20373 7.20743 7.21009 7.22256 7.22494 7.23993 7.24656 7.26796 7.27397 7.29521 7.31570 7.33142 7.34233 7.34730 7.36061 7.36712 7.38313 7.39998 7.41615 7.42303 7.44340 7.45577 7.46229 7.47952 7.48501 7.48909 7.49386 7.50440 7.52670 7.52966 7.53540 7.56013 7.56605 7.59779 7.60600 7.64515 7.67554 7.67838 7.71318 7.71970 7.74180 7.75707 7.78469 7.80453 7.81327 7.81844 7.82353 7.84484 7.85651 7.87375 7.88459 7.88725 7.89762 7.90136 7.90647 7.90965 7.92679 7.93651 8.02459 8.04914 8.08125 8.09147 8.09914 8.12112 8.13804 8.19273 8.22070 8.22708 8.23004 8.24461 8.30654 8.32409 8.33718 8.36103 8.37392 8.42680 8.54593 8.60716 8.61223 8.61323 8.85503 9.20173 9.30930 10.38916 10.46334 10.60026 11.13235 11.15025 23.86671 23.96879 24.23182 24.24900 24.27705 24.28141 24.29398 24.36311 24.39165 24.68180 24.71079 24.82040 25.00276 25.14419 25.29726 25.31265 25.34369 25.50762 25.56676 25.69191 26.90457 35.85553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 H H H H -0.738957 -0.255399 0.271318 0.009545 0.528666 -0.640769 -0.423419 -0.364430 -0.406132 -0.126338 -0.165938 0.071936 -0.173898 -0.388203 -0.471047 -0.430066 -0.102399 -0.325622 -0.148535 0.216302 0.389976 0.427757 0.140614 0.158295 0.183334 0.198756 0.147176 0.146410 0.147656 0.150923 0.136089 0.150575 0.134143 0.147508 0.177357 0.172985 0.176720 0.158281 0.173491 0.161468 0.165974 0.173990 0.160292 0.144376 0.149501 0.155512 0.210978 0.223250 1.00000 -0.4239 0.1856 2.6806 2.7202 -83.9978 -105.4040 -118.4893 1.1540 9.0472 4.5671 18.6326 -2.7736 -15.8590 1.1540 9.0472 4.5671 -60.8869 -10.5734 26.6347 33.2805 0.6563 33.2492 2.4481 1.3126 8.1182 13.8659 -4322.9369 -2164.4274 -1572.1682 26.3426 55.2837 -18.4786 -2.1588 86.3893 44.6169 -1140.1479 -1051.4258 -632.3073 35.1838 41.0683 4.1144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 APULGAR 2024-11-01T00:00:00.000 0 Single Point terbinafine CONF273 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.6563372 RMSD=4.476e-09 Dipole=-0.6892266,0.1877944,0.7969248 Quadrupole=0.1897635,-1.644073,1.4543094,-0.824851,14.8078635,1.6485283 PG=C01 [X(C21H26N1)] 0 0.9270385897 -2.6846031819 1.3034272604 0 1.9204608693 -2.3912468325 0.2519185353 0 1.573227493 -1.1005714866 -0.4544503605 0 1.9003451681 0.1757503346 0.1240440822 0 1.472120377 1.3752890696 -0.5432374832 0 -3.3332025446 0.3096499169 -1.7124954497 0 0.4212856672 1.0328280947 3.2880314606 0 0.8901366707 -1.1389714282 -1.6494142237 0 2.6365120386 0.3094927151 1.3235815497 0 1.3571586141 -3.758364858 2.2107318158 0 0.7643837214 1.2773281097 -1.7612714393 0 0.4847876427 0.0434947255 -2.3064710569 0 1.7799141481 2.643322641 0.0293721623 0 -4.7546143963 0.4107027222 -1.0816726747 0 -3.2313401918 -0.9675999257 -2.5750851782 0 -3.0570059374 1.5710995098 -2.5667767833 0 -0.4668146477 1.215082473 2.2710746788 0 2.9082394083 1.5548218481 1.8592308056 0 2.4814603796 2.736176045 1.2018291871 0 -2.3898512772 0.2513559854 -0.6067203828 0 -0.809877509 0.1268539593 1.4448367458 0 -1.6679890344 0.2075100462 0.3771416848 0 1.9983992797 -3.2041944593 -0.4835757682 0 2.901102556 -2.320044459 0.7275406004 0 0.7167118418 1.8483464982 3.9361711359 0 0.817085435 0.0495682655 3.5116261742 0 0.6584786068 -2.0981856356 -2.0999389646 0 2.981410054 -0.5730332339 1.8452606315 0 0.5507249721 -3.9864750248 2.9099522704 0 2.2189777192 -3.4185393008 2.7908018104 0 1.640705943 -4.6843102466 1.6905806033 0 0.4559914199 2.1855350855 -2.2667448698 0 -0.0308255994 -0.0252866736 -3.2570005342 0 1.459086299 3.5390709172 -0.4911658013 0 -4.9772367267 -0.4617768789 -0.4649687178 0 -5.4846597719 0.4566124148 -1.8932225497 0 -4.8544532832 1.3103226985 -0.4721389957 0 -2.2380344203 -1.065372974 -3.0164933875 0 -3.4372317075 -1.8608562594 -1.9820069941 0 -3.962630334 -0.9164682874 -3.3847517525 0 -3.8000954671 1.628134028 -3.3652395511 0 -3.124977181 2.4793112988 -1.9650242079 0 -2.0659833582 1.5259534685 -3.0209893213 0 -0.8774148664 2.1954626259 2.0599818569 0 3.4908989376 1.6308997583 2.7702753065 0 2.72004808 3.7040486263 1.6259720154 0 -0.3582839831 -0.8446686707 1.6673593913 0 0.0673168775 -2.9752177209 0.8441223216