Gaussian 09 GINC-KIMIK2174 EGARCIAP Opt freq calcfc EM64L-G09RevD.01 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 41 41 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt=calcfc freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 332.22499999999985 1 1 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0019,.0003,.531;.012,-1.2545,-.2153;.7559,-1.3617,-1.4133;-.7317,-2.3677,.2406;.7806,-2.5547,-2.1211;1.3462,-.5221,-1.7614;-.7323,-3.5554,-.478;-1.3432,-2.2809,1.131;.0308,-3.6285,-1.6418;1.3647,-2.6591,-3.026;-1.3135,-4.4082,-.1523;-.0035,.0032,1.9545;-.5683,1.0918,2.6876;.558,-1.0833,2.6928;-.5799,1.0775,4.0664;-1.0525,1.9019,2.155;.5629,-1.0659,4.0719;1.0404,-1.8972,2.1645;-.0082,.0075,4.7874;-1.0463,1.8946,4.6076;1.0212,-1.8851,4.617;-.0137,1.2519,-.2205;.7274,2.3676,.2333;-.7535,1.3536,-1.4217;.7295,3.5524,-.49;1.3358,2.285,1.1262;-.7764,2.5436,-2.1346;-1.3417,.5121,-1.7685;-.0294,3.62,-1.657;-1.3573,2.6437,-3.0421;1.3088,4.407,-.1658;.0168,.027,6.2861;.6794,.8335,6.6299;-.9762,.2242,6.7006;.401,-.911,6.6963;-.0386,4.8831,-2.4234;-.7147,4.9246,-3.4498;.6299,5.8201,-1.9902;.0417,-4.8948,-2.4029;.7236,-4.9418,-3.4253;-.6311,-5.8285,-1.9696; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-38537.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt=calcfc freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) n 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=2,72=4,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/10=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq calcfc 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 0 2 0 0 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 /mnt/data/applications/G09/g09/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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4599 1.4235 1.46 1.4143 1.4143 1.3874 1.0837 1.3882 1.0836 1.3946 1.0821 1.3937 1.0822 1.4775 1.4287 1.4286 1.3789 1.0837 1.3792 1.0837 1.4112 1.0854 1.4108 1.0854 1.499 1.4142 1.4143 1.3881 1.0836 1.3874 1.0837 1.3937 1.0821 1.3945 1.0821 1.4775 1.099 1.0939 1.0935 1.2297 1.2298 1.2297 1.2298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 120.8617 118.2771 120.8612 120.2061 120.4493 119.3387 120.4405 119.991 119.5159 120.457 119.9036 119.5756 118.5057 121.2758 120.2185 118.4813 121.2446 120.2732 122.7539 118.6152 118.6304 121.0065 120.9822 118.0112 120.5607 119.6066 119.6955 120.5718 119.6183 119.6932 121.0206 119.6264 119.3486 121.0138 119.615 119.3685 118.7992 120.5113 120.6769 120.456 120.2032 119.335 120.4589 119.9023 119.5755 120.4436 119.9912 119.5129 118.4824 121.245 120.2717 118.5052 121.2742 120.2206 122.7525 118.6318 118.6152 109.4113 111.4737 111.703 107.2447 107.4717 109.3566 117.7187 117.7251 124.5562 117.7171 117.7234 124.5594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 38 -142.6536 38.2339 37.3383 -141.7741 -153.1725 26.7387 26.8357 -153.253 -141.8479 37.2673 38.1441 -142.7407 179.5155 2.1649 -1.3622 -178.7128 179.1716 2.0903 0.0515 -177.0298 1.5708 -178.4739 178.9339 -1.1107 0.987 -178.6711 178.0777 -1.5803 -0.5054 179.2368 179.5387 -0.7191 -0.7772 179.4807 178.8843 -0.8578 0.4384 -179.6005 -179.8086 0.1524 179.1867 3.4568 -0.7271 -176.457 179.402 3.3413 -0.6841 -176.7448 1.5363 -177.6935 177.2624 -1.9674 1.2979 -178.0978 177.3557 -2.04 -0.9274 177.7901 178.3046 -2.978 -0.5024 -179.2176 178.8947 0.1795 -66.729 51.7205 174.3983 111.9642 -129.5863 -6.9085 179.1916 2.0955 0.0688 -177.0274 179.5117 2.1555 -1.3632 -178.7194 0.9673 -178.6807 178.0729 -1.5751 1.5587 -178.4823 178.9274 -1.1135 -0.7709 179.4939 178.8806 -0.8545 -0.4957 179.2395 179.5448 -0.72 -179.9446 0.0157 0.3092 -179.7306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 220 246 0.10000e-02 0.10000e-05 F 41 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= 0 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. NBasis= 420 RedAO= T EigKep= 4.07D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Berny optimization. local minimum Step number 14 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00170 0.00171 0.01061 0.01109 0.01207 0.01387 0.01395 0.01491 0.01628 0.01777 0.01793 0.01826 0.01840 0.02057 0.02078 0.02114 0.02228 0.02234 0.02288 0.02301 0.02342 0.02397 0.02491 0.02571 0.02630 0.02666 0.02702 0.02719 0.02741 0.02758 0.02771 0.03074 0.05099 0.05447 0.05999 0.11037 0.11041 0.11324 0.11329 0.11828 0.11856 0.12010 0.12263 0.12318 0.12326 0.12385 0.12781 0.13080 0.13120 0.13294 0.14110 0.15183 0.17109 0.17243 0.17254 0.17654 0.17912 0.18897 0.19248 0.19374 0.19453 0.19666 0.19771 0.20319 0.20414 0.22931 0.22935 0.23786 0.23897 0.26888 0.27592 0.29249 0.29776 0.31067 0.31550 0.33500 0.34406 0.34561 0.35079 0.35657 0.35813 0.35826 0.36070 0.36367 0.36544 0.36952 0.37031 0.37039 0.37053 0.37085 0.37373 0.37757 0.37972 0.38949 0.38988 0.40223 0.40711 0.42396 0.43004 0.43515 0.44035 0.44331 0.45638 0.46579 0.46997 0.47365 0.47441 0.48778 0.49477 0.51923 0.51944 0.52511 0.59985 0.59990 0.78123 0.78163 -1.30405294e-11 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 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 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 2.75892 2.69004 2.75901 2.67272 2.67255 2.62183 2.04787 2.62322 2.04774 2.63522 2.04492 2.63365 2.04498 2.79218 2.69891 2.70070 2.60717 2.04786 2.60490 2.04787 2.66501 2.05092 2.66782 2.05144 2.83266 2.67255 2.67276 2.62324 2.04773 2.62183 2.04788 2.63360 2.04498 2.63525 2.04493 2.79215 2.07652 2.06532 2.06837 2.32381 2.32383 2.32380 2.32383 2.10998 2.06400 2.10920 2.09776 2.10250 2.08282 2.10217 2.09414 2.08597 2.10232 2.09270 2.08706 2.06823 2.11662 2.09834 2.06794 2.11611 2.09911 2.14249 2.07020 2.07049 2.11122 2.11230 2.05966 2.10446 2.08761 2.08875 2.10416 2.08753 2.08943 2.11195 2.08742 2.08375 2.11226 2.08809 2.08278 2.07349 2.10962 2.09988 2.10257 2.09774 2.08278 2.10236 2.09267 2.08705 2.10215 2.09421 2.08590 2.06795 2.11610 2.09912 2.06827 2.11659 2.09832 2.14246 2.07047 2.07025 1.91024 1.95191 1.94265 1.88025 1.86812 1.90774 2.05449 2.05469 2.17401 2.05449 2.05469 2.17401 -2.48937 0.66800 0.65172 -2.47410 -2.67491 0.46523 0.46720 -2.67585 -2.47385 0.65271 0.66724 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00112 -0.00103 -0.00105 -0.00110 -0.00102 -0.00103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.75892 2.69004 2.75901 2.67271 2.67254 2.62183 2.04787 2.62322 2.04774 2.63522 2.04492 2.63365 2.04498 2.79218 2.69891 2.70070 2.60718 2.04786 2.60490 2.04787 2.66500 2.05092 2.66783 2.05144 2.83266 2.67255 2.67276 2.62324 2.04773 2.62183 2.04788 2.63360 2.04498 2.63526 2.04493 2.79215 2.07652 2.06532 2.06838 2.32381 2.32383 2.32380 2.32383 2.10999 2.06400 2.10919 2.09775 2.10250 2.08282 2.10217 2.09414 2.08597 2.10232 2.09270 2.08706 2.06823 2.11662 2.09834 2.06794 2.11611 2.09911 2.14249 2.07020 2.07049 2.11122 2.11231 2.05966 2.10446 2.08761 2.08875 2.10416 2.08753 2.08943 2.11195 2.08742 2.08375 2.11226 2.08810 2.08278 2.07349 2.10965 2.09985 2.10257 2.09774 2.08278 2.10236 2.09267 2.08705 2.10215 2.09421 2.08590 2.06795 2.11610 2.09912 2.06827 2.11659 2.09832 2.14246 2.07047 2.07025 1.91025 1.95194 1.94261 1.88029 1.86808 1.90773 2.05449 2.05469 2.17401 2.05449 2.05469 2.17401 -2.48937 0.66800 0.65172 -2.47410 -2.67492 0.46523 0.46719 -2.67585 -2.47384 0.65272 0.66725 -2.48938 3.13349 0.03802 -0.02370 -3.11918 3.12667 0.03580 0.00072 -3.09015 0.02757 -3.11505 3.12327 -0.01935 0.01726 -3.11822 3.10830 -0.02718 -0.00913 3.12778 3.13348 -0.01280 -0.01335 3.13292 3.12219 -0.01472 0.00457 -3.13768 -3.14151 -0.00057 3.12848 0.06097 -0.01171 -3.07922 3.13013 0.05777 -0.01287 -3.08523 0.02662 -3.10212 3.09407 -0.03466 0.02274 -3.10768 3.09502 -0.03539 -0.01684 3.10367 3.11192 -0.05076 -0.00805 -3.12869 3.12240 0.00177 -1.72091 0.36139 2.50090 1.39928 -2.80160 -0.66209 3.12766 0.03676 0.00097 -3.08993 3.13260 0.03741 -0.02386 -3.11904 0.01706 -3.11835 3.10813 -0.02728 0.02760 -3.11490 3.12300 -0.01950 -0.01329 3.13294 3.12218 -0.01477 -0.00910 3.12785 3.13338 -0.01285 -3.14135 -0.00044 0.00469 -3.13759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.002022 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.970146e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.46 1.4235 1.46 1.4143 1.4142 1.3874 1.0837 1.3881 1.0836 1.3945 1.0821 1.3937 1.0822 1.4776 1.4282 1.4291 1.3797 1.0837 1.3785 1.0837 1.4103 1.0853 1.4118 1.0856 1.499 1.4143 1.4144 1.3882 1.0836 1.3874 1.0837 1.3936 1.0822 1.3945 1.0821 1.4775 1.0988 1.0929 1.0945 1.2297 1.2297 1.2297 1.2297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 120.8932 118.2588 120.848 120.1926 120.4646 119.3368 120.4452 119.9853 119.5172 120.454 119.9029 119.5797 118.501 121.2731 120.2258 118.4845 121.2444 120.2701 122.7556 118.6136 118.6302 120.9643 121.0261 118.0096 120.5768 119.611 119.6767 120.5595 119.6069 119.7152 121.0056 119.6002 119.3901 121.0233 119.6389 119.3347 118.8024 120.8721 120.3144 120.4686 120.1917 119.3342 120.4562 119.9014 119.5792 120.4446 119.9893 119.5131 118.4849 121.2436 120.2705 118.5034 121.2715 120.2251 122.7538 118.629 118.6166 109.4485 111.8364 111.3059 107.7301 107.0355 109.3052 117.7137 117.7249 124.5614 117.7134 117.7249 124.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 -142.6305 38.2735 37.3407 -141.7553 -153.2609 26.6557 26.7687 -153.3147 -141.7409 37.3976 38.2303 -142.6312 179.536 2.1782 -1.3578 -178.7157 179.145 2.0511 0.0413 -177.0526 1.5798 -178.479 178.95 -1.1089 0.9891 -178.6608 178.0923 -1.5576 -0.5231 179.2086 179.5351 -0.7332 -0.7651 179.5033 178.8883 -0.8433 0.2616 -179.7759 -179.9955 -0.033 179.2473 3.4926 -0.6717 -176.4264 179.3446 3.3108 -0.7364 -176.7702 1.5252 -177.7376 177.2771 -1.9857 1.3029 -178.0575 177.3324 -2.028 -0.9643 177.8269 178.3 -2.9087 -0.4622 -179.2604 178.9001 0.1019 -98.5368 20.7656 143.3512 80.2363 -160.4613 -37.8758 179.2015 2.1057 0.0557 -177.0401 179.4849 2.1439 -1.3668 -178.7079 0.9775 -178.6682 178.0826 -1.5631 1.5811 -178.4707 178.9348 -1.117 -0.7614 179.5045 178.8879 -0.8462 -0.5216 179.2125 179.5297 -0.7362 -179.9858 -0.0251 0.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0419981127 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999985 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0.000000 6.372026 7.011800 6.769004 8.172128 7.740961 6.063156 8.984221 8.560928 8.772092 7.873613 9.914567 7.343456 7.235143 8.686795 8.442127 6.373821 9.699345 9.009475 9.616627 8.610143 10.698349 4.940394 4.709803 4.106837 3.567607 5.666623 2.720705 4.763351 2.320616 2.404509 3.891777 10.923894 11.197471 10.992877 11.751475 1.229705 0.000000 6.373871 7.319404 7.204591 8.594316 8.375164 6.384985 9.592670 8.903070 9.472015 8.571146 10.571073 7.056725 6.756622 8.343334 7.784811 5.944559 9.173866 8.776283 8.949032 7.853774 10.157563 4.941035 4.107612 4.710211 2.720724 4.765118 3.568420 5.666628 2.320765 3.891665 2.405334 10.122522 10.210334 10.176488 11.056869 1.229720 2.177174 0.000000 5.707208 4.247267 3.737952 3.738065 2.470079 4.607993 2.469586 4.608634 1.477556 2.671541 2.671862 6.556988 7.882618 6.387028 8.829366 8.256149 7.543752 5.556158 8.706955 9.822389 7.705645 6.522130 7.755003 6.374256 8.686373 8.102757 7.487094 5.617501 8.545925 7.693071 9.648208 9.987060 10.497880 10.718282 9.909463 9.776115 9.901640 10.736482 0.000000 6.371920 4.940331 4.106772 4.709819 2.720637 4.763339 3.567651 5.666661 2.320622 2.404411 3.891826 7.344459 8.685902 7.238580 9.700842 9.006168 8.445610 6.376973 9.621116 10.697609 8.615155 7.011209 8.171748 6.768278 8.984048 8.560549 7.740448 6.062338 8.771859 7.873086 9.914540 10.932827 11.374685 11.687382 10.906110 9.901587 9.966688 10.853640 1.229703 0.000000 6.373788 4.941005 4.710174 4.107648 3.568381 5.666623 2.720774 4.765184 2.320773 3.891602 2.405400 7.057996 8.342870 6.759578 9.175518 8.772739 7.787996 5.945410 8.954537 10.156313 7.856847 7.319034 8.594104 7.204114 9.592573 8.902888 8.374805 6.384451 9.471858 8.570747 10.571071 10.142783 10.723682 10.859352 9.944418 10.736421 10.853602 11.715121 1.229717 2.177173 0.000000 0.1944531 0.1337714 0.0823250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 403 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 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. NBasis= 420 RedAO= T EigKep= 4.07D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 403 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 1 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. 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. MDV= 5502926014 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3945530127. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 2.00D-01 2.00D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 2.85D-02 4.65D-02. 120 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 3.24D-04 3.83D-03. 120 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 1.60D-06 1.35D-04. 120 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 3.50D-09 6.57D-06. 109 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 3.46D-12 1.76D-07. 22 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 3.39D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 731 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 248.824 31.884 532.491 -0.553 2.660 646.648 -1.04288152e-03 4.61067084e-02 4.76828831e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 7 8 8 7 8 8 0.000140415 -0.000019565 -0.000058471 -0.000013784 0.000043703 0.000035326 0.000010340 -0.000017767 -0.000044489 -0.000044245 -0.000037178 0.000008979 0.000017771 -0.000011388 0.000018226 -0.000019021 -0.000017746 0.000016761 0.000039755 -0.000000626 -0.000023691 0.000017738 -0.000001531 -0.000029175 -0.000002250 0.000039321 0.000043303 0.000011078 0.000007536 0.000001406 0.000001462 -0.000003692 -0.000003783 0.000207947 -0.000424652 0.000076628 -0.000352918 0.000067262 0.000782557 -0.000330210 0.000092308 -0.000850583 -0.000581397 0.000254130 -0.000395711 0.000082663 0.000025339 0.000003636 -0.000417568 0.000421458 0.000443079 0.000054139 0.000034770 -0.000018302 0.000970341 -0.001425808 -0.000138345 0.000108049 0.000175943 0.000110969 0.000098015 0.000164038 -0.000126087 0.000000738 -0.000011207 -0.000007049 0.000027250 0.000038323 -0.000007898 -0.000010683 -0.000000672 0.000001495 -0.000010472 -0.000033831 -0.000003147 -0.000029222 0.000014224 -0.000005622 -0.000008943 0.000047842 0.000006203 0.000000631 0.000019319 0.000010533 -0.000017468 -0.000049017 0.000000027 -0.000008295 -0.000006460 -0.000001742 0.000001139 0.000004232 -0.000003541 0.003870109 -0.000350641 0.000026139 -0.001354146 0.000416441 0.000176983 -0.000991749 0.000456880 0.000001815 -0.001461307 0.000095113 -0.000022238 0.000013739 0.000070356 -0.000032204 0.000011176 -0.000022789 0.000027344 -0.000019805 -0.000032433 -0.000000920 -0.000022669 -0.000066070 -0.000038241 -0.000020239 0.000016890 0.000032506 0.000031893 0.000027644 -0.000012676 0.003870109 0.000464868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.23526734772 -1181.23526797377 -0.000000626050 -1181.23526798067 -0.000000006902 -1181.23526798066 0.000000000016 -1181.23526798078 -0.000000000127 -1181.23526798086 -0.000000000078 -1181.23526798 6 1.170189013218e+03 -6.910778146651e+03 2.465374290249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3946325387. IVT= 808112 IEndB= 808112 NGot= 5502926848 MDV= 1593910482 LenX= 1593910482 LenY= 1593733641 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT36533.200S 2024-05-22T11:24:39.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 13 14 15 17 19 22 23 24 25 27 29 32 36 37 38 39 40 41 C C C C C C C C C C C C C C C C C C C C N O O N O O 0.086928 0.072587 0.046950 0.043728 0.072896 0.073311 0.305589 0.082825 0.057072 0.060589 0.020148 0.012403 0.196717 0.072919 0.043781 0.046796 0.073224 0.072847 0.305587 0.052328 0.394181 -0.396773 -0.397055 0.394207 -0.396751 -0.397035 1.00000 -14.59795 -10.30387 -10.28608 -10.28607 -10.26157 -10.26156 -10.25650 -10.25630 -10.24777 -10.24777 -10.24732 -10.24731 -10.24484 -10.24441 -10.24316 -10.24315 -10.24299 -10.24299 -10.22765 -10.22753 -10.20403 -1.25019 -1.25019 -1.07718 -1.07718 -0.93797 -0.91739 -0.90699 -0.87499 -0.83520 -0.82227 -0.80135 -0.80037 -0.79124 -0.77759 -0.73121 -0.72544 -0.67259 -0.66407 -0.66135 -0.64748 -0.62659 -0.62417 -0.60263 -0.58596 -0.58263 -0.55715 -0.55558 -0.55545 -0.54782 -0.53709 -0.53606 -0.50424 -0.50420 -0.49996 -0.49615 -0.48990 -0.48647 -0.47363 -0.47268 -0.46527 -0.46386 -0.44521 -0.43778 -0.42516 -0.41783 -0.41492 -0.40789 -0.39754 -0.39647 -0.39558 -0.38564 -0.37453 -0.34016 -0.33534 -0.33529 -0.33416 -0.33402 -0.31692 -0.31661 -0.30996 -0.30538 -0.29948 -0.29389 -0.28799 -0.17031 -0.11553 -0.10062 -0.05873 -0.04719 -0.03966 -0.03910 -0.02940 0.01643 0.06974 0.07170 0.08373 0.10056 0.10793 0.11180 0.11502 0.12176 0.12284 0.13685 0.13948 0.14301 0.15451 0.16063 0.16456 0.16572 0.17428 0.17523 0.17733 0.18347 0.20196 0.20893 0.21311 0.23666 0.24555 0.24937 0.24955 0.25054 0.25122 0.25183 0.27343 0.29356 0.30210 0.30477 0.31199 0.33453 0.34831 0.36119 0.36465 0.37567 0.44231 0.45710 0.45830 0.46479 0.46639 0.47372 0.47559 0.47920 0.48927 0.49009 0.49053 0.49565 0.50024 0.51787 0.52650 0.52707 0.53483 0.53640 0.54390 0.54615 0.54992 0.55108 0.55221 0.56106 0.56364 0.56892 0.57157 0.57947 0.58346 0.58608 0.60110 0.60636 0.61408 0.61623 0.62165 0.62569 0.62906 0.65076 0.66299 0.67974 0.68143 0.68482 0.70182 0.70448 0.70682 0.72181 0.74021 0.74134 0.75361 0.75640 0.76246 0.76332 0.77902 0.78619 0.78983 0.79102 0.79516 0.81203 0.81504 0.81952 0.82610 0.83517 0.83870 0.84435 0.84731 0.84925 0.86361 0.86816 0.87324 0.89394 0.90417 0.90524 0.92207 0.92726 0.92796 0.93083 0.94426 0.95698 0.95830 0.96027 0.96315 0.96862 0.97035 0.97755 0.98326 0.99814 1.00045 1.02735 1.03119 1.04481 1.04989 1.07731 1.07951 1.10243 1.10453 1.10826 1.11906 1.11956 1.13120 1.13559 1.15489 1.15631 1.18250 1.20966 1.21083 1.21750 1.22021 1.22256 1.25589 1.25599 1.27293 1.30050 1.30109 1.32452 1.34218 1.35417 1.36792 1.36940 1.37623 1.38320 1.38950 1.39074 1.40132 1.40389 1.41917 1.42363 1.42842 1.43382 1.45169 1.45401 1.46165 1.46770 1.47352 1.47729 1.49889 1.50897 1.51742 1.58500 1.60434 1.64276 1.66784 1.67382 1.68464 1.68602 1.69578 1.70992 1.72686 1.73110 1.74666 1.75432 1.75772 1.78110 1.78124 1.78378 1.79084 1.79761 1.81072 1.81995 1.82719 1.83971 1.85536 1.87018 1.87563 1.88020 1.88698 1.88900 1.90243 1.91693 1.91832 1.92905 1.92994 1.93901 1.95381 1.96013 1.99082 2.00962 2.01175 2.04429 2.04976 2.06603 2.06956 2.08217 2.08729 2.10664 2.10975 2.11176 2.11246 2.11668 2.12050 2.12393 2.13021 2.13457 2.16414 2.17444 2.18031 2.18367 2.22281 2.23731 2.23882 2.24300 2.25941 2.26347 2.28046 2.29424 2.31702 2.34276 2.34600 2.35657 2.36080 2.39768 2.43039 2.44147 2.44944 2.45342 2.45872 2.48527 2.48830 2.54774 2.54898 2.56176 2.57491 2.58942 2.59126 2.59783 2.61245 2.66003 2.67545 2.67720 2.67851 2.68990 2.71713 2.72949 2.73668 2.76644 2.77791 2.78585 2.81484 2.83924 2.84119 2.86292 2.87142 2.87865 2.87902 2.88462 2.88730 2.93820 3.03093 3.03652 3.04694 3.11330 3.17634 3.17825 3.35662 3.38528 3.39496 3.69783 3.70192 3.87145 3.87453 3.94945 3.95179 4.05287 4.06082 4.06603 4.07988 4.08398 4.09135 4.11727 4.15105 4.15235 4.18811 4.23569 4.29182 4.30065 4.31610 4.36186 4.36524 4.46923 4.64938 4.66121 4.74613 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 0.086749 0.072772 -0.159138 -0.164017 -0.141308 0.206096 -0.141044 0.207780 0.305540 0.214165 0.214259 0.083137 -0.143405 -0.144974 -0.171979 0.203108 -0.167959 0.202758 0.196293 0.186304 0.186340 0.072450 -0.164012 -0.159154 -0.141024 0.207697 -0.141313 0.206076 0.305540 0.214156 0.214247 -0.538715 0.207234 0.190100 0.194413 0.394242 -0.396773 -0.397075 0.394258 -0.396766 -0.397059 1.00000 3.21740175e-02 1.62194961e-02 4.77472122e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0818 0.0412 12.1361 12.1365 -137.8531 -177.0024 -101.1021 -0.2024 0.6477 0.2531 0.7994 -38.3498 37.5504 -0.2024 0.6477 0.2531 0.7495 0.4236 288.0134 -0.6053 0.5328 -11.5259 4.1559 0.0451 196.6337 -12.6307 -444.2419 -10601.0198 -4968.6072 27.5990 4.4369 -23.2135 -2.7400 27.1769 9.0036 -1442.5811 -1101.9885 -2962.9824 4.1301 -1.1220 7.7488 0 -1181.235268 3.747E-9 1.206E-6 0.594336,-28.5121725,27.9178365,-0.1504954,0.4815691,0.1881961 C01 [X(C20H15N2O4)] 0.0328187 0.0147588 4.7751022 -0.000000065 -0.000000073 0.000000007 0.000000883 0.000000021 0.000000148 0.000000829 0.000000322 0.000000326 0.000001674 -0.000000350 0.000000246 0.000001756 0.000000287 0.000000272 0.000000338 0.000000601 0.000000044 0.000002346 -0.000000602 0.000000475 0.000001564 -0.000000883 0.000000236 0.000002478 -0.000000258 0.000000350 0.000001786 0.000000511 0.000000284 0.000002982 -0.000000988 0.000000496 -0.000000100 0.000000289 -0.000000097 -0.000000471 -0.000000282 -0.000000509 0.000000889 0.000000713 0.000000252 -0.000000618 0.000000047 0.000000033 -0.000001313 -0.000000584 -0.000000167 0.000000978 0.000000573 -0.000000189 0.000001236 0.000000878 0.000000265 -0.000000565 0.000000627 0.000000206 -0.000001380 -0.000000450 -0.000000158 0.000001257 0.000000951 0.000000254 -0.000000867 -0.000000233 -0.000000116 -0.000001665 0.000000282 -0.000000260 -0.000000847 -0.000000768 -0.000000024 -0.000002355 0.000000396 -0.000000337 -0.000001548 0.000000983 -0.000000276 -0.000001770 -0.000000946 -0.000000278 -0.000000331 -0.000001134 -0.000000059 -0.000002471 -0.000000251 -0.000000450 -0.000001791 -0.000001323 -0.000000298 -0.000002984 0.000000804 -0.000000496 -0.000001601 0.000000483 0.000000221 0.000000527 0.000001406 -0.000000190 0.000000032 0.000000398 -0.000000274 0.000001176 0.000000689 0.000000121 -0.000003362 -0.000000399 -0.000000614 -0.000003351 -0.000000965 -0.000000561 -0.000003898 0.000000180 -0.000000595 0.000003455 -0.000000200 0.000000388 0.000003302 0.000000042 0.000000601 0.000003864 -0.000000794 0.000000721 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0031,.0008,.5316;.0177,-1.254,-.2144;.7636,-1.3574,-1.4115;-.7211,-2.3709,.2405;.7948,-2.5502,-2.1196;1.3501,-.5149,-1.7588;-.7153,-3.5583,-.4784;-1.3337,-2.2873,1.1304;.0494,-3.6275,-1.6415;1.3804,-2.6515,-3.0238;-1.2929,-4.4139,-.1537;-.0058,.0049,1.9551;-.575,1.092,2.6858;.559,-1.0789,2.6959;-.5872,1.0805,4.0653;-1.0621,1.8994,2.1517;.5633,-1.0588,4.0742;1.0446,-1.892,2.1691;-.0119,.0149,4.788;-1.0566,1.8973,4.6041;1.0245,-1.875,4.6216;-.0203,1.252,-.2206;.7165,2.3711,.232;-.7616,1.35,-1.4211;.7131,3.5554,-.4922;1.3259,2.2916,1.1245;-.7903,2.5396,-2.1346;-1.3468,.5059,-1.7668;-.0471,3.6192,-1.6584;-1.3726,2.6368,-3.0415;1.2893,4.4126,-.169;.0162,.0285,6.2867;1.0019,.3709,6.631;-.7349,.7055,6.7012;-.1357,-.9751,6.6964;-.0618,4.8818,-2.4257;-.7384,4.9195,-3.4519;.6027,5.8218,-1.9933;.0667,-4.8934,-2.4032;.7471,-4.9358,-3.4267;-.5996,-5.8314,-1.9692; Gaussian 09 GINC-KIMIK2174 EGARCIAP Opt freq calcfc EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0031,.0008,.5316;.0177,-1.254,-.2144;.7636,-1.3574,-1.4115;-.7211,-2.3709,.2405;.7948,-2.5502,-2.1196;1.3501,-.5149,-1.7588;-.7153,-3.5583,-.4784;-1.3337,-2.2873,1.1304;.0494,-3.6275,-1.6415;1.3804,-2.6515,-3.0238;-1.2929,-4.4139,-.1537;-.0058,.0049,1.9551;-.575,1.092,2.6858;.559,-1.0789,2.6959;-.5872,1.0805,4.0653;-1.0621,1.8994,2.1517;.5633,-1.0588,4.0742;1.0446,-1.892,2.1691;-.0119,.0149,4.788;-1.0566,1.8973,4.6041;1.0245,-1.875,4.6216;-.0204,1.252,-.2206;.7165,2.3711,.232;-.7616,1.35,-1.4211;.7131,3.5554,-.4922;1.3259,2.2916,1.1245;-.7903,2.5396,-2.1346;-1.3468,.5059,-1.7668;-.0471,3.6192,-1.6584;-1.3726,2.6368,-3.0415;1.2893,4.4126,-.169;.0162,.0285,6.2867;1.0019,.3709,6.631;-.7349,.7055,6.7012;-.1357,-.9751,6.6964;-.0618,4.8818,-2.4257;-.7384,4.9195,-3.4519;.6027,5.8218,-1.9933;.0667,-4.8934,-2.4032;.7471,-4.9358,-3.4267;-.5996,-5.8314,-1.9692; Opt freq calcfc Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 0 2 0 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -5.6000000 -4.5500000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-38538.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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.46 1.4235 1.46 1.4143 1.4142 1.3874 1.0837 1.3881 1.0836 1.3945 1.0821 1.3937 1.0822 1.4776 1.4282 1.4291 1.3797 1.0837 1.3785 1.0837 1.4103 1.0853 1.4118 1.0856 1.499 1.4143 1.4144 1.3882 1.0836 1.3874 1.0837 1.3936 1.0822 1.3945 1.0821 1.4775 1.0988 1.0929 1.0945 1.2297 1.2297 1.2297 1.2297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 120.8932 118.2588 120.848 120.1926 120.4646 119.3368 120.4452 119.9853 119.5172 120.454 119.9029 119.5797 118.501 121.2731 120.2258 118.4845 121.2444 120.2701 122.7556 118.6136 118.6302 120.9643 121.0261 118.0096 120.5768 119.611 119.6767 120.5595 119.6069 119.7152 121.0056 119.6002 119.3901 121.0233 119.6389 119.3347 118.8024 120.8721 120.3144 120.4686 120.1917 119.3342 120.4562 119.9014 119.5792 120.4446 119.9893 119.5131 118.4849 121.2436 120.2705 118.5034 121.2715 120.2251 122.7538 118.629 118.6166 109.4485 111.8364 111.3059 107.7301 107.0355 109.3052 117.7137 117.7249 124.5614 117.7134 117.7249 124.5617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 38 -142.6305 38.2735 37.3407 -141.7553 -153.2609 26.6557 26.7687 -153.3147 -141.7409 37.3976 38.2303 -142.6312 179.536 2.1782 -1.3578 -178.7157 179.145 2.0511 0.0413 -177.0526 1.5798 -178.479 178.95 -1.1089 0.9891 -178.6608 178.0923 -1.5576 -0.5231 179.2086 179.5351 -0.7332 -0.7651 179.5033 178.8883 -0.8433 0.2616 -179.7759 -179.9955 -0.033 179.2473 3.4926 -0.6717 -176.4264 179.3446 3.3108 -0.7364 -176.7702 1.5252 -177.7376 177.2771 -1.9857 1.3029 -178.0575 177.3324 -2.028 -0.9643 177.8269 178.3 -2.9087 -0.4622 -179.2604 178.9001 0.1019 -98.5368 20.7656 143.3512 80.2363 -160.4613 -37.8758 179.2015 2.1057 0.0557 -177.0401 179.4849 2.1439 -1.3668 -178.7079 0.9775 -178.6682 178.0826 -1.5631 1.5811 -178.4707 178.9348 -1.117 -0.7614 179.5045 178.8879 -0.8462 -0.5216 179.2125 179.5297 -0.7362 -179.9858 -0.0251 0.269 -179.7703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00006 0.00169 0.00170 0.01065 0.01125 0.01242 0.01387 0.01402 0.01531 0.01627 0.01779 0.01796 0.01826 0.01840 0.02056 0.02077 0.02120 0.02231 0.02237 0.02287 0.02301 0.02342 0.02397 0.02494 0.02585 0.02628 0.02665 0.02703 0.02729 0.02749 0.02760 0.02770 0.03074 0.05085 0.05544 0.05916 0.11037 0.11040 0.11321 0.11326 0.11823 0.11853 0.12068 0.12296 0.12325 0.12334 0.12389 0.12646 0.13078 0.13114 0.13269 0.14348 0.15498 0.17182 0.17243 0.17341 0.17657 0.17968 0.19138 0.19250 0.19369 0.19584 0.19761 0.20243 0.20323 0.20407 0.22933 0.22936 0.23783 0.23895 0.26865 0.27567 0.29253 0.29772 0.31059 0.31748 0.33450 0.34333 0.34556 0.35043 0.35612 0.35806 0.35816 0.36072 0.36424 0.36588 0.36954 0.37031 0.37038 0.37054 0.37087 0.37357 0.37749 0.37963 0.38941 0.38976 0.40219 0.40677 0.42400 0.42990 0.43468 0.43932 0.44338 0.45601 0.46573 0.46994 0.47370 0.47442 0.48654 0.49457 0.51925 0.51945 0.52507 0.59996 0.60001 0.78138 0.78177 Angle between quadratic step and forces= 85.29 degrees. 1 2 0.00022667 0.00000011 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.75892 2.69004 2.75901 2.67272 2.67255 2.62183 2.04787 2.62322 2.04774 2.63522 2.04492 2.63365 2.04498 2.79218 2.69891 2.70070 2.60717 2.04786 2.60490 2.04787 2.66501 2.05092 2.66782 2.05144 2.83266 2.67255 2.67276 2.62324 2.04773 2.62183 2.04788 2.63360 2.04498 2.63525 2.04493 2.79215 2.07652 2.06532 2.06837 2.32381 2.32383 2.32380 2.32383 2.10998 2.06400 2.10920 2.09776 2.10250 2.08282 2.10217 2.09414 2.08597 2.10232 2.09270 2.08706 2.06823 2.11662 2.09834 2.06794 2.11611 2.09911 2.14249 2.07020 2.07049 2.11122 2.11230 2.05966 2.10446 2.08761 2.08875 2.10416 2.08753 2.08943 2.11195 2.08742 2.08375 2.11226 2.08809 2.08278 2.07349 2.10962 2.09988 2.10257 2.09774 2.08278 2.10236 2.09267 2.08705 2.10215 2.09421 2.08590 2.06795 2.11610 2.09912 2.06827 2.11659 2.09832 2.14246 2.07047 2.07025 1.91024 1.95191 1.94265 1.88025 1.86812 1.90774 2.05449 2.05469 2.17401 2.05449 2.05469 2.17401 -2.48937 0.66800 0.65172 -2.47410 -2.67491 0.46523 0.46720 -2.67585 -2.47385 0.65271 0.66724 -2.48938 3.13349 0.03802 -0.02370 -3.11918 3.12667 0.03580 0.00072 -3.09015 0.02757 -3.11505 3.12327 -0.01935 0.01726 -3.11822 3.10830 -0.02718 -0.00913 3.12778 3.13348 -0.01280 -0.01335 3.13292 3.12219 -0.01472 0.00457 -3.13768 -3.14151 -0.00058 3.12846 0.06096 -0.01172 -3.07922 3.13015 0.05779 -0.01285 -3.08522 0.02662 -3.10211 3.09407 -0.03466 0.02274 -3.10769 3.09503 -0.03540 -0.01683 3.10367 3.11192 -0.05077 -0.00807 -3.12868 3.12240 0.00178 -1.71979 0.36243 2.50195 1.40039 -2.80058 -0.66106 3.12766 0.03675 0.00097 -3.08993 3.13260 0.03742 -0.02386 -3.11904 0.01706 -3.11835 3.10813 -0.02728 0.02759 -3.11490 3.12300 -0.01950 -0.01329 3.13295 3.12218 -0.01477 -0.00910 3.12785 3.13338 -0.01285 -3.14134 -0.00044 0.00469 -3.13758 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00103 -0.00095 -0.00096 -0.00101 -0.00094 -0.00095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00103 -0.00095 -0.00096 -0.00101 -0.00094 -0.00095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.75892 2.69004 2.75901 2.67271 2.67254 2.62183 2.04787 2.62322 2.04774 2.63522 2.04492 2.63365 2.04498 2.79218 2.69891 2.70070 2.60717 2.04786 2.60490 2.04787 2.66501 2.05092 2.66783 2.05144 2.83266 2.67255 2.67276 2.62324 2.04773 2.62183 2.04788 2.63360 2.04498 2.63525 2.04493 2.79215 2.07652 2.06532 2.06838 2.32380 2.32383 2.32380 2.32383 2.10999 2.06400 2.10919 2.09775 2.10250 2.08282 2.10217 2.09414 2.08597 2.10232 2.09270 2.08706 2.06823 2.11662 2.09834 2.06794 2.11611 2.09911 2.14249 2.07020 2.07049 2.11122 2.11231 2.05966 2.10446 2.08761 2.08875 2.10416 2.08753 2.08943 2.11195 2.08742 2.08375 2.11226 2.08810 2.08278 2.07349 2.10965 2.09985 2.10257 2.09774 2.08278 2.10236 2.09267 2.08705 2.10215 2.09421 2.08590 2.06795 2.11610 2.09912 2.06827 2.11659 2.09832 2.14246 2.07047 2.07025 1.91024 1.95194 1.94262 1.88029 1.86808 1.90773 2.05449 2.05469 2.17401 2.05449 2.05469 2.17401 -2.48937 0.66800 0.65172 -2.47410 -2.67492 0.46523 0.46719 -2.67585 -2.47384 0.65272 0.66725 -2.48938 3.13349 0.03802 -0.02370 -3.11918 3.12667 0.03580 0.00072 -3.09015 0.02757 -3.11505 3.12327 -0.01935 0.01726 -3.11822 3.10830 -0.02718 -0.00913 3.12778 3.13348 -0.01280 -0.01335 3.13292 3.12219 -0.01472 0.00457 -3.13768 -3.14151 -0.00057 3.12848 0.06097 -0.01171 -3.07922 3.13013 0.05777 -0.01286 -3.08523 0.02662 -3.10212 3.09407 -0.03466 0.02274 -3.10768 3.09502 -0.03539 -0.01684 3.10367 3.11192 -0.05076 -0.00805 -3.12868 3.12240 0.00177 -1.72082 0.36148 2.50099 1.39937 -2.80151 -0.66201 3.12766 0.03676 0.00097 -3.08993 3.13260 0.03741 -0.02386 -3.11904 0.01706 -3.11835 3.10813 -0.02728 0.02760 -3.11490 3.12300 -0.01950 -0.01329 3.13294 3.12218 -0.01477 -0.00910 3.12785 3.13338 -0.01285 -3.14135 -0.00044 0.00469 -3.13758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001851 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.998206e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.46 1.4235 1.46 1.4143 1.4142 1.3874 1.0837 1.3881 1.0836 1.3945 1.0821 1.3937 1.0822 1.4776 1.4282 1.4291 1.3797 1.0837 1.3785 1.0837 1.4103 1.0853 1.4118 1.0856 1.499 1.4143 1.4144 1.3882 1.0836 1.3874 1.0837 1.3936 1.0822 1.3945 1.0821 1.4775 1.0988 1.0929 1.0945 1.2297 1.2297 1.2297 1.2297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 120.8932 118.2588 120.848 120.1926 120.4646 119.3368 120.4452 119.9853 119.5172 120.454 119.9029 119.5797 118.501 121.2731 120.2258 118.4845 121.2444 120.2701 122.7556 118.6136 118.6302 120.9643 121.0261 118.0096 120.5768 119.611 119.6767 120.5595 119.6069 119.7152 121.0056 119.6002 119.3901 121.0233 119.6389 119.3347 118.8024 120.8721 120.3144 120.4686 120.1917 119.3342 120.4562 119.9014 119.5792 120.4446 119.9893 119.5131 118.4849 121.2436 120.2705 118.5034 121.2715 120.2251 122.7538 118.629 118.6166 109.4485 111.8364 111.3059 107.7301 107.0355 109.3052 117.7137 117.7249 124.5614 117.7134 117.7249 124.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 -142.6305 38.2735 37.3407 -141.7553 -153.2609 26.6557 26.7687 -153.3147 -141.7409 37.3976 38.2303 -142.6312 179.536 2.1782 -1.3578 -178.7157 179.145 2.0511 0.0413 -177.0526 1.5798 -178.479 178.95 -1.1089 0.9891 -178.6608 178.0923 -1.5576 -0.5231 179.2086 179.5351 -0.7332 -0.7651 179.5033 178.8883 -0.8433 0.2616 -179.7759 -179.9955 -0.033 179.2473 3.4926 -0.6717 -176.4264 179.3446 3.3108 -0.7364 -176.7702 1.5252 -177.7376 177.2771 -1.9857 1.3029 -178.0575 177.3324 -2.028 -0.9643 177.8269 178.3 -2.9087 -0.4622 -179.2604 178.9001 0.1019 -98.5368 20.7656 143.3512 80.2363 -160.4613 -37.8758 179.2015 2.1057 0.0557 -177.0401 179.4849 2.1439 -1.3668 -178.7079 0.9775 -178.6682 178.0826 -1.5631 1.5811 -178.4707 178.9348 -1.117 -0.7614 179.5045 178.8879 -0.8462 -0.5216 179.2125 179.5297 -0.7362 -179.9858 -0.0251 0.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 41 41 41 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0420095312 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.459959 0.000000 2.491731 1.414340 0.000000 2.495047 1.414250 2.441404 0.000000 3.764741 2.431852 1.387415 2.810651 0.000000 2.709835 2.169506 1.083688 3.425097 2.140287 0.000000 3.767655 2.432515 2.811007 1.388148 2.447444 3.894542 0.000000 2.713776 2.168488 3.424133 1.083618 3.893801 4.323348 2.141554 0.000000 4.229655 2.769711 2.390808 2.390520 1.394497 3.375412 1.393668 3.375272 0.000000 4.646586 3.421045 2.157472 3.892422 1.082127 2.483216 3.419581 4.975626 2.152889 0.000000 4.650080 3.421477 3.892721 2.157860 3.419998 4.976309 1.082156 2.484552 2.152635 4.300044 0.000000 1.423506 2.508380 3.712481 3.015934 4.875718 3.987728 4.372893 2.774469 5.112036 5.811076 5.062554 0.000000 2.481564 3.777016 4.957824 4.241759 6.183336 5.103209 5.626534 3.796675 6.433438 7.101981 6.236451 1.428203 0.000000 2.483144 2.965376 4.121988 3.055658 5.040760 4.559428 4.224687 2.737467 5.056490 5.988631 4.761518 1.429146 2.449350 0.000000 3.740834 4.912370 6.145281 5.153580 7.303756 6.341844 6.494693 4.529166 7.425517 8.249622 6.963239 2.438830 1.379654 2.802189 0.000000 2.711192 4.087514 5.161081 4.690860 6.441303 5.190320 6.068333 4.318011 6.794856 7.311843 6.725021 2.177984 1.083682 3.434358 2.135013 0.000000 3.740795 4.327554 5.497554 4.250730 6.375032 5.910926 5.348748 3.711355 6.287419 7.320338 5.707653 2.438409 2.801729 1.378456 2.429058 3.884480 0.000000 2.713208 2.672511 3.631187 2.658279 4.346053 4.173443 3.589336 2.625202 4.303816 5.258918 4.149611 2.178792 3.434305 1.083684 3.885114 4.337394 2.134349 0.000000 4.256398 5.160853 6.396803 5.184068 7.412478 6.707929 6.402948 4.519445 7.389777 8.370985 6.758336 2.832892 2.428336 2.428808 1.410265 3.406585 1.411752 3.407482 0.000000 4.614311 5.856849 7.077802 6.113224 8.271420 7.217915 7.464126 5.445618 8.411583 9.209653 7.907229 3.420931 2.135538 3.887123 1.085300 2.452487 3.412274 4.970251 2.160782 0.000000 4.615473 4.978565 6.060961 4.742094 6.778838 6.531891 5.645464 4.233226 6.576389 7.693070 5.883888 3.421334 3.887042 2.135105 3.412004 4.969961 1.085576 2.452708 2.161748 4.308304 0.000000 1.460003 2.506285 2.973598 3.718722 4.327518 2.714102 4.867134 4.009575 5.082656 5.005824 5.807459 2.507858 2.963148 3.778236 4.326643 2.670565 4.911825 4.090136 5.159137 4.976777 5.858060 0.000000 2.495139 3.718691 4.074984 4.955088 5.454826 3.562847 6.141087 5.168269 6.319643 6.022311 7.086796 3.014948 3.053707 4.242452 4.249675 2.659142 5.152717 4.693991 5.180709 4.741749 6.114968 1.414255 0.000000 2.491778 2.973930 3.107515 4.075211 4.256953 2.837500 4.998251 4.479636 5.047930 4.813461 5.925467 3.712118 4.119236 4.959236 5.495850 3.627258 6.144652 5.163557 6.395166 6.057270 7.078535 1.414363 2.441396 0.000000 3.767768 4.867329 4.998397 6.141204 6.319301 4.310200 7.255754 6.399937 7.304476 6.736542 8.224880 4.371762 4.222180 5.627131 5.346648 3.589360 6.493479 6.071718 6.398540 5.643895 7.465701 2.432556 1.388160 2.811022 0.000000 2.713874 4.009336 4.479179 5.168161 5.852249 4.023735 6.399788 5.295238 6.656972 6.453383 7.311308 2.773507 2.736791 3.797071 3.711487 2.628944 4.528535 4.321139 4.516033 4.235547 5.448023 2.168470 1.083611 3.424115 2.141554 0.000000 3.764781 4.327939 4.257259 5.455089 5.330907 3.748699 6.319252 5.852647 6.243471 5.696561 7.247575 4.875013 5.037592 6.184492 6.372499 4.342268 7.302716 6.444123 7.409593 6.774467 8.272114 2.431861 2.810610 1.387411 2.447415 3.893750 0.000000 2.709928 2.714641 2.837647 3.563248 3.748425 2.883678 4.310107 4.024407 4.364661 4.357476 5.177827 3.987782 4.556851 5.104924 5.909421 4.168623 6.341515 5.192308 6.707385 6.527587 7.218324 2.169573 3.425125 1.083691 3.894557 4.323383 2.140243 0.000000 4.229757 5.083038 5.048289 6.319881 6.243628 4.365020 7.304512 6.657264 7.247345 6.574535 8.267224 5.111044 5.053443 6.434292 6.284740 4.301690 7.424256 6.798117 7.385728 6.572947 8.412684 2.769766 2.390510 2.390851 1.393639 3.375246 1.394517 3.375423 0.000000 4.646606 5.006338 4.813927 6.022635 5.696678 4.357957 6.736518 6.453834 6.574425 5.962039 7.619565 5.810435 5.985294 7.103203 7.317479 5.254400 8.248530 7.314518 8.368200 7.687781 9.210056 3.421048 3.892383 2.157454 3.419551 4.975577 1.082129 2.483123 2.152902 0.000000 4.650187 5.807615 5.925638 7.086878 7.247703 5.177970 8.224907 7.311370 8.267261 7.619712 9.196418 5.061285 4.759314 6.236763 5.705527 4.150922 6.961872 6.728535 6.753116 5.883228 7.909044 3.421506 2.157863 3.892736 1.082156 2.484538 3.419982 4.976325 2.152613 4.300031 0.000000 5.755120 6.626298 7.857593 6.546495 8.827250 8.173366 7.691979 5.811397 8.730554 9.784128 7.932608 4.331644 3.800941 3.796619 2.530857 4.664923 2.525126 4.658338 1.498981 2.733966 2.722478 6.621390 6.529737 7.858859 7.673168 5.786631 8.824579 8.181963 8.719050 9.785004 7.906734 0.000000 6.192688 7.104094 8.229644 7.164155 9.227612 8.443638 8.302541 6.540527 9.237372 10.123995 8.613533 4.797219 4.309480 4.217009 3.100234 5.163427 2.962047 5.003149 2.133373 3.267363 3.013666 6.983255 6.710413 8.300953 7.807935 5.840870 9.206000 8.721155 8.964734 10.214180 7.915636 1.098847 0.000000 6.252665 7.227112 8.504020 7.155798 9.526067 8.798216 8.350338 6.352151 9.433500 10.503407 8.573769 4.852603 4.037164 4.571753 2.666519 4.714963 3.420414 5.518510 2.158740 2.433436 3.752206 6.980019 6.836054 8.147922 7.871675 6.153245 9.024282 8.492467 8.879531 9.952704 8.064679 1.092923 1.770144 0.000000 6.242934 6.918081 8.166629 6.630971 9.003788 8.597074 7.647699 5.842762 8.751573 9.979609 7.751661 4.843215 4.533320 4.061682 3.369232 5.456689 2.715030 4.767658 2.153423 3.671000 2.541757 7.267597 7.328824 8.467114 8.539382 6.622197 9.527171 8.676766 9.535099 10.459513 8.842540 1.094535 1.763571 1.784220 0.000000 5.707299 6.522584 6.374798 7.755280 7.487457 5.618105 8.686477 8.103035 8.546065 7.693441 9.648203 6.555869 6.383822 7.883340 7.540538 5.554067 8.827855 8.259549 8.702166 7.701678 9.823404 4.247310 3.738037 3.737997 2.469535 4.608583 2.470124 4.607997 1.477544 2.671605 2.671808 9.973311 10.173698 10.059597 10.840737 0.000000 6.372026 7.011800 6.769004 8.172128 7.740961 6.063156 8.984221 8.560928 8.772092 7.873613 9.914567 7.343456 7.235143 8.686795 8.442127 6.373821 9.699345 9.009475 9.616627 8.610143 10.698349 4.940394 4.709803 4.106837 3.567607 5.666623 2.720705 4.763351 2.320616 2.404509 3.891777 10.923894 11.197471 10.992877 11.751475 1.229705 0.000000 6.373871 7.319404 7.204591 8.594316 8.375164 6.384985 9.592670 8.903070 9.472015 8.571146 10.571073 7.056725 6.756622 8.343334 7.784811 5.944559 9.173866 8.776283 8.949032 7.853774 10.157563 4.941035 4.107612 4.710211 2.720724 4.765118 3.568420 5.666628 2.320765 3.891665 2.405334 10.122522 10.210334 10.176488 11.056869 1.229720 2.177174 0.000000 5.707208 4.247267 3.737952 3.738065 2.470079 4.607993 2.469586 4.608634 1.477556 2.671541 2.671862 6.556988 7.882618 6.387028 8.829366 8.256149 7.543752 5.556158 8.706955 9.822389 7.705645 6.522130 7.755003 6.374256 8.686373 8.102757 7.487094 5.617501 8.545925 7.693071 9.648208 9.987060 10.497880 10.718282 9.909463 9.776115 9.901640 10.736482 0.000000 6.371920 4.940331 4.106772 4.709819 2.720637 4.763339 3.567651 5.666661 2.320622 2.404411 3.891826 7.344459 8.685902 7.238580 9.700842 9.006168 8.445610 6.376973 9.621116 10.697609 8.615155 7.011209 8.171748 6.768278 8.984048 8.560549 7.740448 6.062338 8.771859 7.873086 9.914540 10.932827 11.374685 11.687382 10.906110 9.901587 9.966688 10.853640 1.229703 0.000000 6.373788 4.941005 4.710174 4.107648 3.568381 5.666623 2.720774 4.765184 2.320773 3.891602 2.405400 7.057996 8.342870 6.759578 9.175518 8.772739 7.787996 5.945410 8.954537 10.156313 7.856847 7.319034 8.594104 7.204114 9.592573 8.902888 8.374805 6.384451 9.471858 8.570747 10.571071 10.142783 10.723682 10.859352 9.944418 10.736421 10.853602 11.715121 1.229717 2.177173 0.000000 0.1944531 0.1337714 0.0823250 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. NBasis= 420 RedAO= T EigKep= 4.07D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 403 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1181.23526798082 -1181.23526798 1 1.170189013245e+03 -6.910778139061e+03 2.465374282632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3946325387. IVT= 808112 IEndB= 808112 NGot= 5502926848 MDV= 1593910482 LenX= 1593910482 LenY= 1593733641 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. MDV= 5502926014 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3945530134. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 8.62D+02 2.44D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 1.68D+02 3.94D+00. 123 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 1.33D+00 2.02D-01. 123 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 7.19D-03 1.03D-02. 123 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 2.21D-05 4.28D-04. 112 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 2.47D-08 1.37D-05. 23 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 2.61D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 2.97D-14 1.00D-09 XBig12= 2.25D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 753 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 398.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.580 12.031 469.620 1.680 0.551 551.473 248.617 30.596 532.532 1.749 0.708 646.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8071.400S 2024-05-22T11:30:19.000 -14.59795 -10.30387 -10.28608 -10.28607 -10.26157 -10.26156 -10.25650 -10.25630 -10.24777 -10.24777 -10.24732 -10.24731 -10.24484 -10.24441 -10.24316 -10.24315 -10.24299 -10.24299 -10.22765 -10.22753 -10.20403 -1.25019 -1.25019 -1.07718 -1.07718 -0.93797 -0.91739 -0.90699 -0.87499 -0.83520 -0.82227 -0.80135 -0.80037 -0.79124 -0.77759 -0.73121 -0.72544 -0.67259 -0.66407 -0.66135 -0.64748 -0.62659 -0.62417 -0.60263 -0.58596 -0.58263 -0.55715 -0.55558 -0.55545 -0.54782 -0.53709 -0.53606 -0.50424 -0.50420 -0.49996 -0.49615 -0.48990 -0.48647 -0.47363 -0.47268 -0.46527 -0.46386 -0.44521 -0.43778 -0.42516 -0.41783 -0.41492 -0.40789 -0.39754 -0.39647 -0.39558 -0.38564 -0.37453 -0.34016 -0.33534 -0.33529 -0.33416 -0.33402 -0.31692 -0.31661 -0.30996 -0.30538 -0.29948 -0.29389 -0.28799 -0.17031 -0.11553 -0.10062 -0.05873 -0.04719 -0.03966 -0.03910 -0.02940 0.01643 0.06974 0.07170 0.08373 0.10056 0.10793 0.11180 0.11502 0.12176 0.12284 0.13685 0.13948 0.14301 0.15451 0.16063 0.16456 0.16572 0.17428 0.17523 0.17733 0.18347 0.20196 0.20893 0.21311 0.23666 0.24555 0.24937 0.24955 0.25054 0.25122 0.25183 0.27343 0.29356 0.30210 0.30477 0.31199 0.33453 0.34831 0.36119 0.36465 0.37567 0.44231 0.45710 0.45830 0.46479 0.46639 0.47372 0.47559 0.47920 0.48927 0.49009 0.49053 0.49565 0.50024 0.51787 0.52650 0.52707 0.53483 0.53640 0.54390 0.54615 0.54992 0.55108 0.55221 0.56106 0.56364 0.56892 0.57157 0.57947 0.58346 0.58608 0.60110 0.60636 0.61408 0.61623 0.62165 0.62569 0.62906 0.65076 0.66299 0.67974 0.68143 0.68482 0.70182 0.70448 0.70682 0.72181 0.74021 0.74134 0.75361 0.75640 0.76246 0.76332 0.77902 0.78619 0.78983 0.79102 0.79516 0.81203 0.81504 0.81952 0.82610 0.83517 0.83870 0.84435 0.84731 0.84925 0.86361 0.86816 0.87324 0.89394 0.90417 0.90524 0.92207 0.92726 0.92796 0.93083 0.94426 0.95698 0.95830 0.96027 0.96315 0.96862 0.97035 0.97755 0.98326 0.99814 1.00045 1.02735 1.03119 1.04481 1.04989 1.07731 1.07951 1.10243 1.10453 1.10826 1.11906 1.11956 1.13120 1.13559 1.15489 1.15631 1.18250 1.20966 1.21083 1.21750 1.22021 1.22256 1.25589 1.25599 1.27293 1.30050 1.30109 1.32452 1.34218 1.35417 1.36792 1.36940 1.37623 1.38320 1.38950 1.39074 1.40132 1.40389 1.41917 1.42363 1.42842 1.43382 1.45169 1.45401 1.46165 1.46770 1.47352 1.47729 1.49889 1.50897 1.51742 1.58500 1.60434 1.64276 1.66784 1.67382 1.68464 1.68602 1.69578 1.70992 1.72686 1.73110 1.74666 1.75432 1.75772 1.78110 1.78124 1.78378 1.79084 1.79761 1.81072 1.81995 1.82719 1.83971 1.85536 1.87018 1.87563 1.88020 1.88698 1.88900 1.90243 1.91693 1.91832 1.92905 1.92994 1.93901 1.95381 1.96013 1.99082 2.00962 2.01175 2.04429 2.04976 2.06603 2.06956 2.08217 2.08729 2.10664 2.10975 2.11176 2.11246 2.11668 2.12050 2.12393 2.13021 2.13457 2.16414 2.17444 2.18031 2.18367 2.22281 2.23731 2.23882 2.24300 2.25941 2.26347 2.28046 2.29424 2.31702 2.34276 2.34600 2.35657 2.36080 2.39768 2.43039 2.44147 2.44944 2.45342 2.45872 2.48527 2.48830 2.54774 2.54898 2.56176 2.57491 2.58942 2.59126 2.59783 2.61245 2.66003 2.67545 2.67720 2.67851 2.68990 2.71713 2.72949 2.73668 2.76644 2.77791 2.78585 2.81484 2.83924 2.84119 2.86292 2.87142 2.87865 2.87902 2.88462 2.88730 2.93820 3.03093 3.03652 3.04694 3.11330 3.17634 3.17825 3.35662 3.38528 3.39496 3.69783 3.70192 3.87145 3.87453 3.94945 3.95179 4.05287 4.06082 4.06603 4.07988 4.08398 4.09135 4.11727 4.15105 4.15235 4.18811 4.23569 4.29182 4.30065 4.31610 4.36186 4.36524 4.46923 4.64938 4.66121 4.74613 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 0.086747 0.072771 -0.159139 -0.164017 -0.141308 0.206096 -0.141043 0.207780 0.305541 0.214165 0.214259 0.083137 -0.143406 -0.144973 -0.171978 0.203108 -0.167960 0.202758 0.196294 0.186304 0.186340 0.072449 -0.164012 -0.159154 -0.141023 0.207697 -0.141313 0.206076 0.305541 0.214156 0.214247 -0.538714 0.207234 0.190100 0.194413 0.394242 -0.396773 -0.397075 0.394258 -0.396765 -0.397060 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 13 14 15 17 19 22 23 24 25 27 29 32 36 37 38 39 40 41 C C C C C C C C C C C C C C C C C C C C N O O N O O 0.086747 0.072771 0.046957 0.043763 0.072857 0.073216 0.305541 0.083137 0.059702 0.057784 0.014326 0.018381 0.196294 0.072449 0.043685 0.046922 0.073223 0.072843 0.305541 0.053033 0.394242 -0.396773 -0.397075 0.394258 -0.396765 -0.397060 1.00000 3.21735392e-02 1.62208330e-02 4.77472087e+00 1.74580384e+02 1.20312504e+01 4.69620330e+02 1.67987057e+00 5.50909515e-01 5.51473194e+02 -6.0854 -4.7666 -2.1052 -0.0005 0.0001 0.0008 27.4843 31.9483 32.0511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3788 31.9421 32.0487 33.2913 35.3142 46.2769 57.7961 62.6548 115.5758 132.9733 140.2971 146.1050 197.1734 215.4806 226.8440 255.8299 302.1488 306.4248 321.5030 344.1281 377.5550 412.4863 421.2018 435.0492 452.9840 462.8130 474.2756 513.4797 518.5553 534.1581 534.7747 589.1980 632.0925 637.4433 637.5223 666.6511 692.6042 701.8288 713.7373 731.5674 738.0775 763.1716 788.2894 807.2115 845.0123 850.2399 851.5106 853.3625 857.2611 862.7858 881.5473 891.5527 940.0678 943.7142 997.7093 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