Gaussian 09 GINC-KIMIK2193 EGARCIAP Opt freq EM64L-G09RevD.01 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 40 40 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 232.19529999999992 0 2 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:-.0178,.0018,1.9228;.0234,-1.2502,1.2275;.6526,-1.3933,-.0432;-.5579,-2.4286,1.7766;.6959,-2.5951,-.7073;1.1746,-.5446,-.4718;-.5416,-3.6312,1.1114;-1.0896,-2.3645,2.7197;.0944,-3.7691,-.1596;1.2493,-2.6456,-1.6359;-1.0679,-4.467,1.5535;-.0155,1.251,1.2203;.5249,2.4347,1.8008;-.5707,1.388,-.0836;.5418,3.6351,1.1331;.9914,2.3778,2.7782;-.5814,2.5893,-.7525;-1.0686,.5376,-.5371;-.0082,3.7643,-.1786;-1.0886,2.6384,-1.7069;-.3079,-6.2255,-.2012;.347,-5.0971,-2.2581;-1.3322,-6.4477,-.5313;-.2995,-6.1494,.8853;-.6323,-5.2734,-2.7254;.7604,-4.1847,-2.6817;.1457,-4.9675,-.8076;.0206,4.9491,-.8539;-.4087,5.0786,-2.2521;.1387,6.2554,-.1889;-1.4544,5.4146,-2.2895;-.3306,4.12,-2.7636;-.8671,6.6908,-.1034;.5447,6.1507,.8146;1.025,4.4773,1.6107;.3483,-7.0224,-.4826;.9929,-5.9221,-2.4751;.7593,6.9137,-.7602;.2192,5.7779,-2.7635;-.053,.0043,2.9922; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-90656.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 1/14=-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=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-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=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 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 21 21 21 21 22 22 22 22 28 28 29 29 29 30 30 30 2 12 40 3 4 5 6 7 8 9 10 9 11 27 13 14 15 16 17 18 19 35 19 20 28 23 24 27 36 25 26 27 37 29 30 31 32 39 33 34 38 1.4327 1.4332 1.07 1.4251 1.4241 1.3738 1.0847 1.3745 1.0845 1.4283 1.0822 1.428 1.082 1.3633 1.4249 1.4238 1.3737 1.0845 1.375 1.0848 1.4282 1.0821 1.4278 1.082 1.364 1.0989 1.0893 1.4683 1.07 1.0993 1.0876 1.4701 1.07 1.4684 1.4706 1.099 1.0894 1.07 1.0994 1.0875 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 23 23 23 24 24 27 25 25 25 26 26 27 9 9 21 19 19 29 28 28 28 31 31 32 28 28 28 33 33 34 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 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 12 40 40 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 27 27 13 14 14 15 16 16 17 18 18 19 35 35 19 20 20 17 28 28 24 27 36 27 36 36 26 27 37 27 37 37 21 22 22 29 30 30 31 32 39 32 39 39 33 34 38 34 38 38 121.5807 119.2116 119.2077 122.2219 121.6135 116.1631 122.1965 119.0955 118.5712 122.1786 119.1167 118.5754 121.3615 118.1477 120.4003 121.3703 118.1858 120.377 116.7104 121.6311 121.6485 121.6673 122.1537 116.1707 122.1802 119.1264 118.5947 122.181 119.1018 118.5551 121.3832 118.1052 120.457 121.3596 118.1911 120.356 116.695 121.6793 121.6243 108.7175 109.7024 110.0037 110.4726 108.0337 109.8834 107.9202 108.1531 109.1394 111.2489 109.7733 110.5312 123.0376 123.4752 111.9784 122.8105 123.3259 112.07 109.7277 110.3972 109.9496 108.7404 110.0202 107.9765 108.2656 111.2072 110.5883 107.9307 109.1792 109.6 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 40 40 2 2 40 40 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 35 35 14 14 20 20 15 15 17 17 23 23 24 24 36 36 25 25 26 26 37 37 19 19 19 30 30 30 19 19 19 29 29 29 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 21 21 21 21 21 21 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 27 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 27 7 27 5 27 5 27 21 22 21 22 15 16 15 16 17 18 17 18 19 35 19 35 19 20 19 20 17 28 17 28 15 28 15 28 29 30 29 30 9 22 9 22 9 22 9 21 9 21 9 21 31 32 39 31 32 39 33 34 38 33 34 38 29.141 -151.3043 -150.9753 28.5793 -151.6095 29.4821 28.5069 -150.4016 179.7654 4.079 0.1879 -175.4984 179.0634 3.2574 -1.3564 -177.1623 0.7012 -175.8516 176.4093 -0.1435 1.639 -175.3963 177.4667 0.4314 -0.4604 -179.3314 176.0155 -2.8556 -0.6916 178.1792 176.2794 -4.8498 171.9454 -23.2001 -6.8699 157.9846 179.4931 3.158 -1.5366 -177.8717 179.3018 3.9994 0.337 -174.9654 1.1694 -176.1541 177.5232 0.1998 1.2329 -175.2663 176.5599 0.0607 0.4131 -179.1542 177.6742 -1.8931 -1.5957 177.9719 174.8285 -5.6039 173.443 -23.0292 -6.103 157.4248 97.3967 -69.0109 -22.4401 171.1522 -141.5456 52.0467 -100.0015 66.3366 18.3531 -175.3088 140.5767 -53.0852 95.7638 -24.0701 -143.0998 -69.4237 170.7423 51.7127 -98.2596 20.153 142.1668 66.8389 -174.7485 -52.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 208 240 0.10000e-02 0.10000e-05 F 40 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= 327 RedAO= T EigKep= 4.22D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Berny optimization. local minimum Step number 33 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00117 0.00278 0.00574 0.00698 0.00924 0.01461 0.01547 0.01624 0.01655 0.01701 0.01738 0.01755 0.01771 0.01928 0.01950 0.01979 0.01996 0.02032 0.02050 0.02065 0.02092 0.02107 0.02149 0.02203 0.02209 0.02270 0.02380 0.02487 0.07017 0.07098 0.07118 0.07215 0.07441 0.07545 0.07598 0.08013 0.14801 0.15866 0.15960 0.15972 0.15986 0.15996 0.15998 0.15999 0.16003 0.16008 0.16028 0.16042 0.16056 0.16092 0.16137 0.16145 0.16230 0.16265 0.16332 0.16431 0.17914 0.21969 0.22016 0.22637 0.22925 0.23185 0.23606 0.23748 0.23989 0.24007 0.24970 0.25202 0.29955 0.31612 0.33745 0.33757 0.33782 0.33833 0.34224 0.34724 0.34842 0.34874 0.35079 0.35179 0.35431 0.35454 0.35527 0.35625 0.35643 0.35802 0.35870 0.35927 0.36086 0.36747 0.37147 0.37226 0.37253 0.37314 0.37607 0.38457 0.38811 0.39373 0.40453 0.40539 0.41230 0.41407 0.41525 0.42090 0.46508 0.47198 0.50161 0.50705 0.51588 0.52753 0.56987 0.59476 0.73463 -2.75175338e-09 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 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 2.70472 2.70467 2.05976 2.68548 2.68751 2.61935 2.04860 2.61443 2.05642 2.67850 2.04795 2.68163 2.04782 2.61969 2.68731 2.68549 2.61458 2.05641 2.61949 2.04865 2.68162 2.04781 2.67845 2.04789 2.62136 2.08123 2.07170 2.75021 2.06215 2.08112 2.07185 2.75002 2.06194 2.75021 2.75076 2.08169 2.07088 2.06236 2.08149 2.07113 2.06224 2.27606 2.00344 2.00368 2.19039 2.08052 2.01162 2.13542 2.08784 2.05901 2.14456 2.06915 2.06931 2.12340 2.06159 2.09808 2.11523 2.06761 2.10034 2.03564 2.12360 2.12378 2.08097 2.19003 2.01116 2.14428 2.06956 2.06931 2.13573 2.08708 2.05893 2.11566 2.06686 2.10066 2.12317 2.06110 2.09874 2.03481 2.12327 2.12510 1.88550 1.96438 1.89124 1.93747 1.87693 1.90575 1.88547 1.96354 1.89165 1.93756 1.87707 1.90603 2.08230 2.08077 2.06317 2.08074 2.08042 2.05658 1.96679 1.93410 1.90529 1.88648 1.89151 1.87708 1.96572 1.93594 1.90486 1.88622 1.89160 1.87694 0.29362 -2.88888 -2.84648 0.25421 -2.88990 0.30278 0.25020 -2.84031 3.13259 0.03766 0.03049 -3.06445 -3.13922 0.02240 -0.03445 3.12717 -0.01008 -3.13515 3.08559 -0.03948 0.01781 -3.12211 3.13937 -0.00055 -0.00842 -3.13067 3.11631 -0.00595 0.00467 3.12693 -3.13862 -0.01637 -2.97077 -0.19144 0.19114 2.97046 -3.13857 0.01170 -0.04296 3.10731 3.13175 0.04896 0.03943 -3.04335 0.00340 -3.13843 3.13632 -0.00551 0.00350 -3.11794 3.08718 -0.03426 0.04035 -3.10289 -3.10099 0.03895 -0.04379 3.09945 3.07722 -0.06272 -2.95854 -0.20562 0.18132 2.93424 1.04078 -1.74218 -1.07512 2.42511 -3.14145 0.35877 -1.03120 1.75208 1.08413 -2.41577 -3.13232 -0.34904 1.06882 -1.04760 -3.11182 -1.68936 2.47741 0.41319 -1.04677 1.06989 3.13475 1.71148 -2.45505 -0.39019 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00023 -0.00009 0.00009 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00002 0.00002 0.00008 0.00008 -0.00002 -0.00020 -0.00001 -0.00019 -0.00002 -0.00020 -0.00006 0.00011 -0.00007 0.00010 -0.00006 0.00011 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00007 -0.00008 -0.00007 -0.00006 -0.00008 -0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00006 0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00025 0.00023 0.00022 0.00020 0.00002 0.00003 0.00005 0.00006 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00009 -0.00001 -0.00008 0.00002 0.00009 0.00002 0.00009 0.00004 0.00013 -0.00003 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00004 0.00002 0.00006 0.00002 0.00005 -0.00002 -0.00005 -0.00005 -0.00009 -0.00003 0.00019 0.00001 0.00023 0.00000 -0.00008 0.00001 -0.00007 0.00000 -0.00008 0.00010 0.00017 0.00007 0.00015 0.00009 0.00016 0.00024 0.00023 0.00025 0.00002 0.00001 0.00003 -0.00011 -0.00013 -0.00009 0.00011 0.00009 0.00014 2.70474 2.70466 2.05977 2.68548 2.68749 2.61935 2.04860 2.61444 2.05642 2.67850 2.04795 2.68161 2.04782 2.61969 2.68729 2.68552 2.61460 2.05641 2.61947 2.04865 2.68161 2.04781 2.67847 2.04789 2.62134 2.08124 2.07170 2.75021 2.06215 2.08112 2.07186 2.75002 2.06194 2.75018 2.75074 2.08169 2.07088 2.06237 2.08149 2.07113 2.06224 2.27602 2.00346 2.00370 2.19035 2.08054 2.01163 2.13542 2.08783 2.05903 2.14455 2.06916 2.06931 2.12339 2.06161 2.09807 2.11521 2.06762 2.10035 2.03566 2.12358 2.12378 2.08100 2.19000 2.01115 2.14428 2.06957 2.06931 2.13573 2.08706 2.05895 2.11567 2.06685 2.10067 2.12317 2.06111 2.09873 2.03480 2.12328 2.12511 1.88549 1.96438 1.89123 1.93748 1.87692 1.90577 1.88545 1.96354 1.89164 1.93756 1.87707 1.90606 2.08228 2.08076 2.06322 2.08079 2.08044 2.05660 1.96680 1.93411 1.90530 1.88649 1.89151 1.87706 1.96571 1.93595 1.90488 1.88621 1.89158 1.87696 0.29387 -2.88865 -2.84626 0.25441 -2.88988 0.30281 0.25025 -2.84025 3.13261 0.03766 0.03052 -3.06443 -3.13924 0.02240 -0.03448 3.12715 -0.01008 -3.13516 3.08560 -0.03948 0.01782 -3.12210 3.13936 -0.00056 -0.00844 -3.13077 3.11630 -0.00603 0.00470 3.12702 -3.13860 -0.01628 -2.97072 -0.19131 0.19111 2.97052 -3.13857 0.01169 -0.04297 3.10729 3.13175 0.04896 0.03945 -3.04335 0.00339 -3.13843 3.13632 -0.00550 0.00350 -3.11791 3.08719 -0.03422 0.04038 -3.10283 -3.10098 0.03900 -0.04381 3.09940 3.07717 -0.06281 -2.95856 -0.20543 0.18133 2.93447 1.04077 -1.74226 -1.07511 2.42504 -3.14146 0.35869 -1.03110 1.75226 1.08420 -2.41563 -3.13223 -0.34887 1.06906 -1.04737 -3.11156 -1.68933 2.47742 0.41323 -1.04688 1.06975 3.13466 1.71159 -2.45496 -0.39005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000951 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.191204e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 21 21 21 21 22 22 22 22 28 28 29 29 29 30 30 30 2 12 40 3 4 5 6 7 8 9 10 9 11 27 13 14 15 16 17 18 19 35 19 20 28 23 24 27 36 25 26 27 37 29 30 31 32 39 33 34 38 1.4313 1.4312 1.09 1.4211 1.4222 1.3861 1.0841 1.3835 1.0882 1.4174 1.0837 1.4191 1.0837 1.3863 1.4221 1.4211 1.3836 1.0882 1.3862 1.0841 1.4191 1.0837 1.4174 1.0837 1.3872 1.1013 1.0963 1.4553 1.0912 1.1013 1.0964 1.4552 1.0911 1.4553 1.4556 1.1016 1.0959 1.0914 1.1015 1.096 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 27 25 25 25 26 26 27 9 9 21 19 19 29 28 28 28 31 31 32 28 28 28 33 33 34 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 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 12 40 40 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 27 27 13 14 14 15 16 16 17 18 18 19 35 35 19 20 20 17 28 28 24 27 36 27 36 36 26 27 37 27 37 37 21 22 22 29 30 30 31 32 39 32 39 39 33 34 38 34 38 38 130.4087 114.7888 114.8024 125.4999 119.2051 115.2574 122.3508 119.6246 117.9727 122.8743 118.5535 118.5625 121.6618 118.1203 120.2111 121.1935 118.4656 120.3408 116.6334 121.6735 121.6836 119.2309 125.4796 115.2308 122.858 118.5772 118.5629 122.3683 119.5811 117.9682 121.2185 118.4222 120.3592 121.6488 118.0923 120.2488 116.5858 121.6546 121.7595 108.0313 112.5506 108.3601 111.009 107.5401 109.1914 108.0294 112.5027 108.3834 111.0139 107.5485 109.2073 119.3069 119.2191 118.2108 119.2176 119.1995 117.8335 112.6887 110.8158 109.1653 108.0876 108.3757 107.5489 112.6272 110.9212 109.1403 108.0725 108.3808 107.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 40 40 2 2 40 40 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 35 35 14 14 20 20 15 15 17 17 23 23 24 24 36 36 25 25 26 26 37 37 19 19 19 30 30 30 19 19 19 29 29 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 21 21 21 21 21 21 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 27 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 27 7 27 5 27 5 27 21 22 21 22 15 16 15 16 17 18 17 18 19 35 19 35 19 20 19 20 17 28 17 28 15 28 15 28 29 30 29 30 9 22 9 22 9 22 9 21 9 21 9 21 31 32 39 31 32 39 33 34 38 33 34 16.8234 -165.5207 -163.091 14.5649 -165.579 17.3478 14.3354 -162.7377 179.4844 2.1577 1.7467 -175.5799 -179.864 1.2837 -1.974 179.1737 -0.5775 -179.6306 176.7912 -2.2619 1.0205 -178.8838 179.8727 -0.0316 -0.4822 -179.3744 178.5513 -0.3409 0.2678 179.1599 -179.8297 -0.9377 -170.2124 -10.9688 10.9513 170.1949 -179.8268 0.6701 -2.4613 178.0355 179.4358 2.8054 2.2592 -174.3711 0.1949 -179.819 179.6981 -0.3158 0.2004 -178.645 176.8825 -1.9628 2.3121 -177.7823 -177.6738 2.2319 -2.5091 177.5854 176.3117 -3.5939 -169.5116 -11.7814 10.3891 168.1194 59.6321 -99.8197 -61.5998 138.9484 -179.992 20.5562 -59.0834 100.3869 62.1161 -138.4137 -179.4685 -19.9983 61.239 -60.0232 -178.2939 -96.7929 141.9449 23.6742 -59.9756 61.3 179.608 98.0604 -140.664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0340370542 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 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0.000000 1.431274 0.000000 2.535808 1.421095 0.000000 2.461201 1.422169 2.401410 0.000000 3.797544 2.459441 1.386100 2.772267 0.000000 2.797283 2.172046 1.084073 3.395931 2.122761 0.000000 3.749633 2.464266 2.782539 1.383496 2.413724 3.865109 0.000000 2.657053 2.164770 3.393813 1.088211 3.860381 4.308533 2.130238 0.000000 4.320217 2.890563 2.448023 2.441607 1.417401 3.411862 1.419057 3.416211 0.000000 4.657646 3.422142 2.124088 3.855434 1.083730 2.405671 3.408137 4.943611 2.174710 0.000000 4.586621 3.427657 3.865778 2.125452 3.408737 4.948441 1.083659 2.420297 2.177528 4.326581 0.000000 1.431247 2.598623 3.201896 3.830044 4.580028 2.961881 5.041998 4.065135 5.393322 5.231017 5.942049 0.000000 2.461414 3.830302 4.557562 4.906380 5.936698 4.279881 6.209984 4.904648 6.694135 6.591007 7.027095 1.422065 0.000000 2.535560 3.202553 3.240998 4.556795 4.536111 2.649813 5.557849 5.018362 5.591304 4.942450 6.546945 1.421102 2.400974 0.000000 3.749719 5.042019 5.557790 6.209789 6.940585 5.068993 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6.148295 2.780158 2.177566 4.681988 7.300522 8.634648 7.112265 9.573355 9.047013 8.220789 6.275566 9.419820 8.288523 3.329995 1.096376 4.079260 3.961608 1.778277 0.000000 5.706302 4.276827 3.717650 3.712823 2.448317 4.569232 2.449888 4.578138 1.386278 2.701605 2.705690 6.762208 8.074030 6.875228 9.199660 8.314660 8.163420 6.113974 9.279762 8.421192 1.455349 1.455249 2.135502 2.112798 2.134788 2.112834 0.000000 5.706829 6.759245 6.862947 8.074965 8.150779 6.091336 9.198660 8.318383 9.275283 8.401343 10.154174 4.277305 3.713464 3.718797 2.450307 4.578434 2.450087 4.571499 1.387162 2.705200 11.677824 10.839974 11.646098 11.881699 10.476511 10.554882 10.550016 0.000000 6.561334 7.431243 7.316952 8.781130 8.493744 6.460501 9.788312 9.140131 9.699526 8.595647 10.780068 5.150730 4.890280 4.238313 3.764086 5.849402 2.853154 4.832336 2.452169 2.513901 12.074419 11.011256 12.020842 12.399330 10.530805 10.722610 10.892507 1.455350 0.000000 6.532040 7.734161 8.015376 8.973533 9.350309 7.317189 10.186589 9.073176 10.400624 9.680481 11.087843 5.152076 4.236058 4.895236 2.854057 4.847589 3.761464 5.839816 2.452195 4.134039 12.786097 12.104348 12.735182 12.912070 11.784438 11.831320 11.716919 1.455641 2.493025 0.000000 6.583645 7.406969 7.319476 8.700896 8.456917 6.535539 9.681530 9.045547 9.610573 8.581076 10.644693 5.224786 5.095164 4.232234 4.091375 6.071925 2.932046 4.704209 2.802630 2.458400 11.911654 10.901803 11.765110 12.293051 10.338276 10.711936 10.783976 2.137360 1.101583 3.090711 0.000000 6.508337 7.214934 6.902977 8.607334 7.996273 5.959454 9.512882 9.085084 9.277917 7.979411 10.544628 5.149277 5.113869 4.078634 4.147263 6.130929 2.756161 4.520276 2.763273 2.170459 11.658990 10.411836 11.675431 12.023571 9.932683 10.052422 10.407664 2.110090 1.095864 3.339982 1.778762 0.000000 6.528269 7.797186 8.230132 8.944845 9.581147 7.640470 10.203232 8.937946 10.535423 10.001386 11.045516 5.211431 4.218327 5.085055 2.924564 4.721780 4.074814 6.037747 2.793168 4.525527 12.856418 12.348545 12.721096 12.967336 12.008201 12.166886 11.874580 2.136789 3.099194 1.101476 3.355574 4.070134 0.000000 6.477549 7.722959 8.061805 8.935873 9.414378 7.386599 10.175899 8.995051 10.436550 9.777630 11.060225 5.167100 4.091163 5.134774 2.766293 4.539155 4.158109 6.146837 2.773609 4.690794 12.830625 12.211687 12.846061 12.873527 11.987556 11.887325 11.767052 2.111741 3.335515 1.095993 4.064160 3.986989 1.778609 0.000000 4.586464 5.942678 6.549744 7.026543 7.935262 6.092833 8.334626 6.962414 8.782483 8.483142 9.143107 3.427233 2.125051 3.864836 1.083653 2.419662 3.408070 4.946457 2.177715 4.325562 11.092101 10.782231 11.058709 11.059824 10.624818 10.569572 10.154104 2.706221 4.139917 2.518983 4.549426 4.680288 2.471457 2.170168 0.000000 7.560479 6.159819 5.771086 5.308032 4.530101 6.650412 3.926451 5.934998 3.350870 4.693950 3.590108 8.709960 9.990081 8.882204 11.167426 10.140869 10.184559 8.109943 11.297978 10.430571 1.091241 2.547869 1.777888 1.764581 3.227287 3.390838 2.086377 12.582716 12.916254 13.731047 12.752209 12.446533 13.834717 13.785973 12.098017 0.000000 7.579899 6.156801 5.308356 5.764934 3.924048 5.920102 4.531175 6.657069 3.350146 3.585770 4.697307 8.480730 9.841275 8.353647 10.857994 10.190206 9.524675 7.468776 10.751163 9.590968 2.546336 1.091131 3.217086 3.396123 1.778011 1.764653 2.086407 11.928283 12.081006 13.195318 11.958174 11.467904 13.435054 13.300236 11.857883 2.120859 0.000000 7.561427 8.719167 8.909513 9.988930 10.214898 8.148942 11.172270 10.125647 11.318678 10.471577 12.094950 6.160849 5.307457 5.771244 3.925163 5.933770 4.529833 6.648312 3.350650 4.692865 13.717912 12.920018 13.673192 13.881208 12.561589 12.615909 12.610092 2.086025 2.545558 1.091289 3.196440 3.409832 1.778266 1.764380 3.587838 14.639510 14.008826 0.000000 7.582489 8.490104 8.377987 9.841534 9.551872 7.501147 10.863298 10.177578 10.772163 9.625474 11.854860 6.159437 5.767053 5.309135 4.532539 6.659336 3.923664 5.918534 3.350707 3.583264 13.154789 12.053445 13.110368 13.474461 11.570490 11.734537 11.960285 2.086136 1.091355 2.550592 1.778351 1.764425 3.221630 3.399421 4.699017 13.990644 13.119651 2.126743 0.000000 1.089980 2.131851 3.445509 2.609626 4.580099 3.832862 3.987900 2.351588 4.844261 5.524004 4.628334 2.131985 2.609830 3.444868 3.988259 2.350809 4.580017 3.830105 4.845822 5.522223 6.841746 7.213169 6.779592 6.655235 7.278431 7.256741 6.202547 6.206775 7.204892 6.829726 7.236628 7.269686 6.712806 6.683013 4.627372 7.907939 8.183742 7.900689 8.180178 0.000000 1.2629733 0.1203511 0.1112163 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= 322 322 322 322 322 MxSgAt= 40 MxSgA2= 40. 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= 327 RedAO= T EigKep= 3.90D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 320 320 320 320 320 MxSgAt= 40 MxSgA2= 40. 1 0.7775 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 C C C C C H C H C H H C C C C H C H C H C C H H H H N N C C H H H H H H H H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 1 1 1 1 14 14 13 13 1 1 1 1 1 1 1 1 1 1 0.06846 -0.02774 0.01856 0.02445 -0.01024 -0.00208 -0.00861 -0.00227 0.01379 0.00105 0.00080 -0.02768 0.02345 0.01940 -0.00900 -0.00215 -0.00993 -0.00219 0.01344 0.00100 -0.00206 0.00007 0.00163 0.00010 0.00215 0.00023 0.01473 0.01409 -0.00208 -0.00003 0.00169 0.00011 0.00205 0.00024 0.00084 0.00104 0.00041 0.00038 0.00105 -0.00989 76.96586 -31.18619 20.87038 27.48458 -11.51296 -9.28010 -9.67916 -10.13942 15.50658 4.71140 3.57429 -31.12274 26.35804 21.81130 -10.11612 -9.62414 -11.16045 -9.77172 15.11350 4.47093 -2.31470 0.07636 7.29544 0.46792 9.62632 1.03487 4.75828 4.55250 -2.33427 -0.03079 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0.000858361 -0.002370990 0.008823640 -0.002613760 0.004749772 -0.009757505 -0.000497940 -0.001021635 0.002837888 0.002309728 0.011180958 0.002192515 0.000847732 -0.000871417 -0.000136808 -0.002091615 -0.015250666 0.009040174 -0.000152606 0.000399609 -0.001100023 -0.011323627 0.025602801 0.002990491 -0.017662205 0.017410998 0.013609193 -0.000971336 -0.004328510 0.001263030 0.000923964 -0.001512744 0.000179635 0.000583099 -0.001582574 -0.004478216 0.001173605 -0.001503794 -0.001186656 0.009510433 -0.026377963 -0.011477597 0.009412120 0.024088387 -0.016053106 -0.010822503 -0.016711253 0.019834621 -0.016594797 -0.021700321 0.007217242 -0.000946548 0.001161008 -0.004421882 0.000883136 0.000657673 -0.001353223 0.000324068 0.004621518 0.001060809 0.001129581 0.001948248 -0.000616184 -0.000062776 0.001373596 0.000307966 0.009550243 -0.012862841 -0.006802697 0.011028174 -0.012591003 -0.003228796 0.010441930 0.009791283 -0.009016537 0.008965017 0.013141386 -0.006787102 -0.000386620 0.000009100 0.012755005 0.026377963 0.008483301 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7777 0.7787 0.7794 0.7799 0.7802 0.7801 0.7802 0.7801 0.7801 0.7801 0.7801 0.7800 0.7799 0.7798 0.7778 0.7795 0.7788 0.7799 0.7787 0.7787 0.7782 0.7783 0.7782 0.7781 0.7781 0.7780 0.7780 0.7780 0.7780 0.7781 0.7781 open 1 1 1 -769.955570574755 -769.955572197850 -0.000001623095 -769.955572216584 -0.000000018734 -769.955572218298 -0.000000001714 -769.955572219456 -0.000000001158 -769.955572219475 -0.000000000019 -769.955572219501 -0.000000000026 -769.955572220 7 0.7781 7.623697332434e+02 -4.358852444110e+03 1.539161479998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2894256531. IVT= 596907 IEndB= 596907 NGot= 5502926848 MDV= 2626313930 LenX= 2626313930 LenY= 2626206560 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= 53628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7781 (Enter /mnt/data/applications/G09/g09/l716.exe) 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 C C C C C H C H C H H C C C C H C H C H C C H H H H N N C C H H H H H H H H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 1 1 1 1 14 14 13 13 1 1 1 1 1 1 1 1 1 1 0.06480 -0.02679 0.01893 0.02049 -0.01166 -0.00253 -0.01173 -0.00235 0.01474 0.00092 0.00094 -0.02682 0.02047 0.01898 -0.01195 -0.00235 -0.01161 -0.00254 0.01457 0.00092 -0.00126 -0.00111 0.00179 0.00117 0.00162 0.00127 0.01541 0.01510 -0.00131 -0.00108 0.00179 0.00101 0.00172 0.00119 0.00095 0.00000 0.00000 0.00000 0.00002 -0.00893 72.84725 -30.11717 21.28232 23.02990 -13.11235 -11.31853 -13.18366 -10.48201 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5924 0.0133 -2.1637 2.2434 -119.4900 -59.9207 -102.6434 0.9654 -0.3017 0.9037 -25.4720 34.0974 -8.6254 0.9654 -0.3017 0.9037 -3.2228 3.3780 5.3766 -17.5185 -0.5197 -0.4525 -0.1995 0.0200 -50.1347 15.4163 -216.8198 -8707.3903 -1134.3530 37.3449 8.8156 88.3777 21.9945 3.4917 -4.8605 -2005.3519 -240.6974 -1883.4177 5.3496 6.6490 5.6681 0 -769.9555722 0.778083 0. 0.750688 5.591E-9 5.643E-6 -18.9377845,25.3505546,-6.41277,0.7177502,-0.2242718,0.6719033 C01 [X(C17H21N2)] -0.2330573 0.0052277 -0.8512835 0.000006646 0.000009062 -0.000003198 -0.000001911 -0.000013101 0.000002299 0.000002569 -0.000001046 -0.000004009 0.000006226 0.000010886 -0.000000271 -0.000002966 -0.000002446 -0.000002925 -0.000002679 -0.000000303 -0.000001918 0.000005122 -0.000010042 -0.000009693 0.000009076 -0.000001217 0.000001475 0.000003141 0.000014536 0.000017095 -0.000006440 -0.000002937 -0.000004847 0.000006336 -0.000000277 0.000002537 0.000004306 -0.000000512 0.000014745 0.000005346 -0.000010076 -0.000001901 -0.000003664 0.000009565 -0.000010751 0.000002919 0.000006247 -0.000004850 0.000009283 0.000000513 -0.000000957 -0.000000251 -0.000013042 0.000000684 -0.000002982 0.000000343 0.000003376 0.000001570 0.000009683 0.000004988 -0.000006560 0.000001833 0.000001723 0.000001060 0.000003964 0.000003886 -0.000009004 0.000001038 -0.000003580 0.000001082 -0.000001306 0.000003739 0.000003508 -0.000000733 0.000000597 -0.000006626 0.000000471 0.000002542 -0.000004539 0.000002475 -0.000005375 -0.000006870 -0.000005062 -0.000009008 -0.000009898 -0.000004901 -0.000004620 -0.000005343 -0.000003568 0.000009290 0.000006689 -0.000002636 -0.000003899 -0.000006752 0.000000895 0.000005629 -0.000008943 0.000001545 -0.000000072 0.000003674 -0.000000402 0.000001852 0.000003395 -0.000001404 0.000000002 0.000006777 -0.000000211 -0.000001378 -0.000001840 -0.000002261 0.000001652 -0.000005604 -0.000000853 -0.000006100 -0.000002648 0.000003471 0.000000787 -0.000004105 0.000002455 -0.000000682 0.000010902 -0.000000648 0.000001136 232.19529999999992 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:-.017,-.001,1.474;.0372,-1.3022,.8803;.4402,-1.5849,-.4528;-.287,-2.4395,1.6703;.4782,-2.8749,-.9585;.7725,-.7771,-1.0949;-.257,-3.731,1.1752;-.5894,-2.2855,2.7042;.126,-3.9956,-.1653;.8023,-3.0125,-1.9834;-.5355,-4.5439,1.8355;-.0155,1.2958,.8685;.233,2.4392,1.6767;-.3031,1.5694,-.496;.2486,3.727,1.1709;.4271,2.2946,2.7376;-.294,2.8555,-1.0129;-.5933,.7587,-1.1547;.0092,3.9798,-.2048;-.5456,2.987,-2.0588;-.3958,-6.376,.1109;.3644,-5.4872,-2.096;-1.47,-6.2351,.3086;.1157,-6.4814,1.0748;-.43,-5.0161,-2.6959;1.3267,-5.0789,-2.4268;.1762,-5.287,-.6669;.0673,5.2623,-.7301;-.4079,5.497,-2.0856;.123,6.3994,.177;-1.476,5.2576,-2.2088;.1604,4.8984,-2.8065;-.7536,6.4546,.8416;1.0219,6.3573,.8026;.4486,4.5461,1.8516;-.2665,-7.3125,-.4342;.3695,-6.5569,-2.311;.1711,7.3204,-.4064;-.2591,6.5476,-2.3405;-.0663,.0028,2.5629; Gaussian 09 GINC-KIMIK2193 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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 0 232.19529999999992 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:-.017,-.001,1.474;.0372,-1.3022,.8803;.4402,-1.5849,-.4528;-.287,-2.4395,1.6703;.4782,-2.8749,-.9585;.7725,-.7771,-1.0949;-.257,-3.731,1.1752;-.5894,-2.2855,2.7042;.126,-3.9956,-.1653;.8023,-3.0125,-1.9834;-.5355,-4.5439,1.8355;-.0155,1.2958,.8685;.233,2.4392,1.6767;-.3031,1.5694,-.496;.2486,3.727,1.1709;.4271,2.2946,2.7376;-.294,2.8555,-1.0129;-.5933,.7587,-1.1547;.0092,3.9798,-.2048;-.5456,2.987,-2.0588;-.3958,-6.376,.1109;.3644,-5.4872,-2.096;-1.47,-6.2351,.3086;.1157,-6.4814,1.0748;-.43,-5.0161,-2.6959;1.3267,-5.0789,-2.4268;.1762,-5.287,-.6669;.0673,5.2623,-.7301;-.4079,5.497,-2.0856;.123,6.3994,.177;-1.476,5.2576,-2.2088;.1604,4.8984,-2.8065;-.7536,6.4546,.8416;1.0219,6.3573,.8026;.4486,4.5461,1.8516;-.2665,-7.3125,-.4342;.3695,-6.5569,-2.311;.1711,7.3204,-.4064;-.2591,6.5476,-2.3405;-.0663,.0028,2.5629; Opt freq 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 1 1 1 1 1 -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 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-90657.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 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 21 21 21 21 22 22 22 22 28 28 29 29 29 30 30 30 2 12 40 3 4 5 6 7 8 9 10 9 11 27 13 14 15 16 17 18 19 35 19 20 28 23 24 27 36 25 26 27 37 29 30 31 32 39 33 34 38 1.4313 1.4312 1.09 1.4211 1.4222 1.3861 1.0841 1.3835 1.0882 1.4174 1.0837 1.4191 1.0837 1.3863 1.4221 1.4211 1.3836 1.0882 1.3862 1.0841 1.4191 1.0837 1.4174 1.0837 1.3872 1.1013 1.0963 1.4553 1.0912 1.1013 1.0964 1.4552 1.0911 1.4553 1.4556 1.1016 1.0959 1.0914 1.1015 1.096 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 23 24 24 27 25 25 25 26 26 27 9 9 21 19 19 29 28 28 28 31 31 32 28 28 28 33 33 34 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 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 12 40 40 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 27 27 13 14 14 15 16 16 17 18 18 19 35 35 19 20 20 17 28 28 24 27 36 27 36 36 26 27 37 27 37 37 21 22 22 29 30 30 31 32 39 32 39 39 33 34 38 34 38 38 130.4087 114.7888 114.8024 125.4999 119.2051 115.2574 122.3508 119.6246 117.9727 122.8743 118.5535 118.5625 121.6618 118.1203 120.2111 121.1935 118.4656 120.3408 116.6334 121.6735 121.6836 119.2309 125.4796 115.2308 122.858 118.5772 118.5629 122.3683 119.5811 117.9682 121.2185 118.4222 120.3592 121.6488 118.0923 120.2488 116.5858 121.6546 121.7595 108.0313 112.5506 108.3601 111.009 107.5401 109.1914 108.0294 112.5027 108.3834 111.0139 107.5485 109.2073 119.3069 119.2191 118.2108 119.2176 119.1995 117.8335 112.6887 110.8158 109.1653 108.0876 108.3757 107.5489 112.6272 110.9212 109.1403 108.0725 108.3808 107.5405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 40 40 2 2 40 40 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 35 35 14 14 20 20 15 15 17 17 23 23 24 24 36 36 25 25 26 26 37 37 19 19 19 30 30 30 19 19 19 29 29 29 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 21 21 21 21 21 21 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 27 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 27 7 27 5 27 5 27 21 22 21 22 15 16 15 16 17 18 17 18 19 35 19 35 19 20 19 20 17 28 17 28 15 28 15 28 29 30 29 30 9 22 9 22 9 22 9 21 9 21 9 21 31 32 39 31 32 39 33 34 38 33 34 38 16.8234 -165.5207 -163.091 14.5649 -165.579 17.3478 14.3354 -162.7377 179.4844 2.1577 1.7467 -175.5799 -179.864 1.2837 -1.974 179.1737 -0.5775 -179.6306 176.7912 -2.2619 1.0205 -178.8838 179.8727 -0.0316 -0.4822 -179.3744 178.5513 -0.3409 0.2678 179.1599 -179.8297 -0.9377 -170.2124 -10.9688 10.9513 170.1949 -179.8268 0.6701 -2.4613 178.0355 179.4358 2.8054 2.2592 -174.3711 0.1949 -179.819 179.6981 -0.3158 0.2004 -178.645 176.8825 -1.9628 2.3121 -177.7823 -177.6738 2.2319 -2.5091 177.5854 176.3117 -3.5939 -169.5116 -11.7814 10.3891 168.1194 59.6321 -99.8197 -61.5998 138.9484 -179.992 20.5562 -59.0834 100.3869 62.1161 -138.4137 -179.4685 -19.9983 61.239 -60.0232 -178.2939 -96.7929 141.9449 23.6742 -59.9756 61.3 179.608 98.0604 -140.664 -22.356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00114 0.00135 0.00187 0.00519 0.00543 0.00717 0.01074 0.01219 0.01238 0.01278 0.01329 0.01568 0.01687 0.01726 0.01745 0.01797 0.02073 0.02098 0.02115 0.02141 0.02393 0.02421 0.02482 0.02494 0.02574 0.02583 0.02722 0.02723 0.06422 0.06428 0.06451 0.06454 0.06528 0.06543 0.06608 0.06617 0.11869 0.11989 0.12148 0.12303 0.12321 0.12441 0.12895 0.12914 0.13128 0.13261 0.13473 0.13543 0.13616 0.16535 0.16611 0.17189 0.17216 0.17253 0.17293 0.18201 0.18273 0.18518 0.18596 0.18671 0.18812 0.19402 0.19588 0.19807 0.20229 0.20890 0.20932 0.23835 0.24019 0.27737 0.28660 0.29910 0.31770 0.31903 0.31941 0.31961 0.32670 0.33143 0.33233 0.33301 0.33442 0.34109 0.34745 0.34781 0.35171 0.35420 0.35458 0.35574 0.35605 0.35727 0.35862 0.36070 0.36509 0.36652 0.36800 0.36830 0.37466 0.37562 0.39265 0.39364 0.40899 0.40927 0.41519 0.41575 0.43258 0.44485 0.49925 0.50144 0.51153 0.51638 0.52656 0.53195 0.53497 Angle between quadratic step and forces= 71.60 degrees. 1 2 0.00031009 0.00000004 0.00000003 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 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 2.70472 2.70467 2.05976 2.68548 2.68751 2.61935 2.04860 2.61443 2.05642 2.67850 2.04795 2.68163 2.04782 2.61969 2.68731 2.68549 2.61458 2.05641 2.61949 2.04865 2.68162 2.04781 2.67845 2.04789 2.62136 2.08123 2.07170 2.75021 2.06215 2.08112 2.07185 2.75002 2.06194 2.75021 2.75076 2.08169 2.07088 2.06236 2.08149 2.07113 2.06224 2.27606 2.00344 2.00368 2.19039 2.08052 2.01162 2.13542 2.08784 2.05901 2.14456 2.06915 2.06931 2.12340 2.06159 2.09808 2.11523 2.06761 2.10034 2.03564 2.12360 2.12378 2.08097 2.19003 2.01116 2.14428 2.06956 2.06931 2.13573 2.08708 2.05893 2.11566 2.06686 2.10066 2.12317 2.06110 2.09874 2.03481 2.12327 2.12510 1.88550 1.96438 1.89124 1.93747 1.87693 1.90575 1.88547 1.96354 1.89165 1.93756 1.87707 1.90603 2.08230 2.08077 2.06317 2.08074 2.08042 2.05658 1.96679 1.93410 1.90529 1.88648 1.89151 1.87708 1.96572 1.93594 1.90486 1.88622 1.89160 1.87694 0.29362 -2.88888 -2.84648 0.25421 -2.88990 0.30278 0.25020 -2.84031 3.13259 0.03766 0.03049 -3.06445 -3.13922 0.02240 -0.03445 3.12717 -0.01008 -3.13515 3.08559 -0.03948 0.01781 -3.12211 3.13937 -0.00055 -0.00842 -3.13067 3.11631 -0.00595 0.00467 3.12693 -3.13862 -0.01637 -2.97077 -0.19144 0.19114 2.97046 -3.13857 0.01170 -0.04296 3.10731 3.13175 0.04896 0.03943 -3.04335 0.00340 -3.13843 3.13632 -0.00551 0.00350 -3.11794 3.08718 -0.03426 0.04035 -3.10289 -3.10099 0.03895 -0.04379 3.09945 3.07722 -0.06272 -2.95854 -0.20562 0.18132 2.93424 1.04078 -1.74218 -1.07512 2.42511 -3.14145 0.35877 -1.03120 1.75208 1.08413 -2.41577 -3.13232 -0.34904 1.06882 -1.04760 -3.11182 -1.68936 2.47741 0.41319 -1.04677 1.06989 3.13475 1.71148 -2.45505 -0.39019 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 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 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00008 0.00006 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00036 0.00033 0.00029 0.00026 -0.00010 -0.00009 -0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00009 0.00001 -0.00006 0.00001 0.00009 0.00001 0.00009 -0.00001 0.00028 -0.00009 0.00020 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 0.00003 0.00029 0.00004 0.00030 0.00008 -0.00019 0.00008 -0.00019 0.00007 -0.00020 -0.00007 0.00020 -0.00010 0.00017 -0.00009 0.00019 0.00023 0.00022 0.00025 -0.00002 -0.00003 0.00000 -0.00017 -0.00020 -0.00014 0.00009 0.00006 0.00012 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00008 0.00006 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00036 0.00033 0.00029 0.00026 -0.00010 -0.00009 -0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00009 0.00001 -0.00006 0.00001 0.00009 0.00001 0.00009 -0.00001 0.00028 -0.00009 0.00020 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 0.00003 0.00029 0.00004 0.00030 0.00008 -0.00019 0.00008 -0.00019 0.00007 -0.00020 -0.00007 0.00020 -0.00010 0.00017 -0.00009 0.00019 0.00023 0.00022 0.00025 -0.00002 -0.00003 0.00000 -0.00017 -0.00020 -0.00014 0.00009 0.00006 0.00012 2.70476 2.70464 2.05977 2.68548 2.68748 2.61935 2.04860 2.61445 2.05642 2.67850 2.04795 2.68160 2.04782 2.61970 2.68729 2.68553 2.61460 2.05641 2.61946 2.04865 2.68161 2.04781 2.67848 2.04789 2.62133 2.08123 2.07170 2.75020 2.06215 2.08111 2.07186 2.75002 2.06195 2.75018 2.75075 2.08169 2.07088 2.06237 2.08149 2.07113 2.06224 2.27604 2.00345 2.00370 2.19035 2.08054 2.01164 2.13541 2.08783 2.05904 2.14455 2.06916 2.06930 2.12338 2.06162 2.09807 2.11521 2.06761 2.10036 2.03567 2.12357 2.12379 2.08100 2.19000 2.01115 2.14428 2.06957 2.06930 2.13573 2.08706 2.05896 2.11567 2.06685 2.10067 2.12317 2.06112 2.09872 2.03480 2.12328 2.12510 1.88549 1.96438 1.89122 1.93749 1.87692 1.90577 1.88546 1.96353 1.89164 1.93755 1.87707 1.90606 2.08230 2.08077 2.06324 2.08080 2.08043 2.05661 1.96679 1.93412 1.90530 1.88649 1.89152 1.87705 1.96570 1.93594 1.90489 1.88621 1.89157 1.87696 0.29398 -2.88855 -2.84619 0.25447 -2.89000 0.30269 0.25017 -2.84033 3.13260 0.03765 0.03052 -3.06443 -3.13923 0.02241 -0.03449 3.12715 -0.01009 -3.13518 3.08560 -0.03949 0.01783 -3.12210 3.13937 -0.00056 -0.00843 -3.13076 3.11632 -0.00601 0.00469 3.12701 -3.13861 -0.01628 -2.97078 -0.19117 0.19105 2.97066 -3.13856 0.01169 -0.04296 3.10729 3.13174 0.04894 0.03944 -3.04336 0.00339 -3.13844 3.13633 -0.00550 0.00349 -3.11792 3.08719 -0.03422 0.04037 -3.10286 -3.10098 0.03897 -0.04380 3.09943 3.07718 -0.06277 -2.95851 -0.20534 0.18137 2.93453 1.04086 -1.74237 -1.07504 2.42492 -3.14138 0.35857 -1.03127 1.75228 1.08403 -2.41560 -3.13240 -0.34885 1.06905 -1.04739 -3.11157 -1.68937 2.47737 0.41319 -1.04694 1.06969 3.13461 1.71157 -2.45499 -0.39007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001138 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.823645e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 21 21 21 21 22 22 22 22 28 28 29 29 29 30 30 30 2 12 40 3 4 5 6 7 8 9 10 9 11 27 13 14 15 16 17 18 19 35 19 20 28 23 24 27 36 25 26 27 37 29 30 31 32 39 33 34 38 1.4313 1.4312 1.09 1.4211 1.4222 1.3861 1.0841 1.3835 1.0882 1.4174 1.0837 1.4191 1.0837 1.3863 1.4221 1.4211 1.3836 1.0882 1.3862 1.0841 1.4191 1.0837 1.4174 1.0837 1.3872 1.1013 1.0963 1.4553 1.0912 1.1013 1.0964 1.4552 1.0911 1.4553 1.4556 1.1016 1.0959 1.0914 1.1015 1.096 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 27 25 25 25 26 26 27 9 9 21 19 19 29 28 28 28 31 31 32 28 28 28 33 33 34 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 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 12 40 40 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 27 27 13 14 14 15 16 16 17 18 18 19 35 35 19 20 20 17 28 28 24 27 36 27 36 36 26 27 37 27 37 37 21 22 22 29 30 30 31 32 39 32 39 39 33 34 38 34 38 38 130.4087 114.7888 114.8024 125.4999 119.2051 115.2574 122.3508 119.6246 117.9727 122.8743 118.5535 118.5625 121.6618 118.1203 120.2111 121.1935 118.4656 120.3408 116.6334 121.6735 121.6836 119.2309 125.4796 115.2308 122.858 118.5772 118.5629 122.3683 119.5811 117.9682 121.2185 118.4222 120.3592 121.6488 118.0923 120.2488 116.5858 121.6546 121.7595 108.0313 112.5506 108.3601 111.009 107.5401 109.1914 108.0294 112.5027 108.3834 111.0139 107.5485 109.2073 119.3069 119.2191 118.2108 119.2176 119.1995 117.8335 112.6887 110.8158 109.1653 108.0876 108.3757 107.5489 112.6272 110.9212 109.1403 108.0725 108.3808 107.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 40 40 2 2 40 40 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 35 35 14 14 20 20 15 15 17 17 23 23 24 24 36 36 25 25 26 26 37 37 19 19 19 30 30 30 19 19 19 29 29 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 21 21 21 21 21 21 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 27 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 27 7 27 5 27 5 27 21 22 21 22 15 16 15 16 17 18 17 18 19 35 19 35 19 20 19 20 17 28 17 28 15 28 15 28 29 30 29 30 9 22 9 22 9 22 9 21 9 21 9 21 31 32 39 31 32 39 33 34 38 33 34 16.8234 -165.5207 -163.091 14.5649 -165.579 17.3478 14.3354 -162.7377 179.4844 2.1577 1.7467 -175.5799 -179.864 1.2837 -1.974 179.1737 -0.5775 -179.6306 176.7912 -2.2619 1.0205 -178.8838 179.8727 -0.0316 -0.4822 -179.3744 178.5513 -0.3409 0.2678 179.1599 -179.8297 -0.9377 -170.2124 -10.9688 10.9513 170.1949 -179.8268 0.6701 -2.4613 178.0355 179.4358 2.8054 2.2592 -174.3711 0.1949 -179.819 179.6981 -0.3158 0.2004 -178.645 176.8825 -1.9628 2.3121 -177.7823 -177.6738 2.2319 -2.5091 177.5854 176.3117 -3.5939 -169.5116 -11.7814 10.3891 168.1194 59.6321 -99.8197 -61.5998 138.9484 -179.992 20.5562 -59.0834 100.3869 62.1161 -138.4137 -179.4685 -19.9983 61.239 -60.0232 -178.2939 -96.7929 141.9449 23.6742 -59.9756 61.3 179.608 98.0604 -140.664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 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 -0.0339304385 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.431274 0.000000 2.535808 1.421095 0.000000 2.461201 1.422169 2.401410 0.000000 3.797544 2.459441 1.386100 2.772267 0.000000 2.797283 2.172046 1.084073 3.395931 2.122761 0.000000 3.749633 2.464266 2.782539 1.383496 2.413724 3.865109 0.000000 2.657053 2.164770 3.393813 1.088211 3.860381 4.308533 2.130238 0.000000 4.320217 2.890563 2.448023 2.441607 1.417401 3.411862 1.419057 3.416211 0.000000 4.657646 3.422142 2.124088 3.855434 1.083730 2.405671 3.408137 4.943611 2.174710 0.000000 4.586621 3.427657 3.865778 2.125452 3.408737 4.948441 1.083659 2.420297 2.177528 4.326581 0.000000 1.431247 2.598623 3.201896 3.830044 4.580028 2.961881 5.041998 4.065135 5.393322 5.231017 5.942049 0.000000 2.461414 3.830302 4.557562 4.906380 5.936698 4.279881 6.209984 4.904648 6.694135 6.591007 7.027095 1.422065 0.000000 2.535560 3.202553 3.240998 4.556795 4.536111 2.649813 5.557849 5.018362 5.591304 4.942450 6.546945 1.421102 2.400974 0.000000 3.749719 5.042019 5.557790 6.209789 6.940585 5.068993 7.475115 6.261249 7.838259 7.461640 8.334484 2.464055 1.383578 2.781733 0.000000 2.657791 4.066783 5.022878 4.905167 6.355097 4.923666 6.262362 4.691663 6.934251 7.112904 6.964564 2.164930 1.088203 3.393451 2.130308 0.000000 3.797589 4.580528 4.535463 5.936102 5.782517 3.786823 6.940635 6.351007 6.916142 6.047913 7.932459 2.459719 2.772215 1.386174 2.413077 3.860239 0.000000 2.796343 2.964199 2.655848 4.278229 3.793429 2.056110 5.069489 4.915196 4.909181 4.105658 6.087933 2.171605 3.394665 1.084100 3.863628 4.307017 2.122799 0.000000 4.320396 5.392382 5.586849 6.694075 6.911930 4.899237 7.837841 6.933582 7.976317 7.258367 8.781371 2.890697 2.441974 2.447908 1.419052 3.416467 1.417373 3.411809 0.000000 4.657066 5.232138 4.945009 6.589350 6.051502 4.102985 7.461477 7.105464 7.265851 6.149457 8.478199 3.422020 3.854884 2.123821 3.407243 4.942801 1.083695 2.405126 2.175058 0.000000 6.530054 5.150000 4.896051 4.235508 3.763634 5.845218 2.854440 4.847155 2.452531 4.139434 2.520010 7.718519 8.975270 7.969085 10.178830 9.097012 9.300262 7.248819 10.368493 9.612247 0.000000 6.556519 5.145773 4.234799 4.888492 2.851453 4.832565 3.764413 5.848276 2.451344 2.515688 4.142011 7.412264 8.779425 7.266417 9.776823 9.160959 8.438459 6.388638 9.660538 8.522957 2.497622 0.000000 6.506334 5.189543 5.084577 4.202374 4.085544 6.065324 2.914179 4.702489 2.790560 4.560930 2.462676 7.690489 8.945141 7.932140 10.145893 9.069399 9.261151 7.198850 10.334150 9.565839 1.101341 3.115520 0.000000 6.494017 5.183424 5.139533 4.105345 4.156011 6.138270 2.777342 4.556067 2.778009 4.675226 2.181000 7.781082 8.941703 8.213316 10.209691 8.937552 9.576298 7.608773 10.539692 9.995361 1.096294 3.332294 1.778280 0.000000 6.535224 5.176867 4.190680 5.071724 2.903114 4.688115 4.082433 6.053291 2.784633 2.457821 4.557112 7.260661 8.668390 6.944387 9.584034 9.148956 8.050709 5.979197 9.344758 8.029247 3.118996 1.101282 3.405015 4.081986 0.000000 6.542664 5.182928 4.109802 5.133839 2.780907 4.537279 4.159217 6.148295 2.780158 2.177566 4.681988 7.300522 8.634648 7.112265 9.573355 9.047013 8.220789 6.275566 9.419820 8.288523 3.329995 1.096376 4.079260 3.961608 1.778277 0.000000 5.706302 4.276827 3.717650 3.712823 2.448317 4.569232 2.449888 4.578138 1.386278 2.701605 2.705690 6.762208 8.074030 6.875228 9.199660 8.314660 8.163420 6.113974 9.279762 8.421192 1.455349 1.455249 2.135502 2.112798 2.134788 2.112834 0.000000 5.706829 6.759245 6.862947 8.074965 8.150779 6.091336 9.198660 8.318383 9.275283 8.401343 10.154174 4.277305 3.713464 3.718797 2.450307 4.578434 2.450087 4.571499 1.387162 2.705200 11.677824 10.839974 11.646098 11.881699 10.476511 10.554882 10.550016 0.000000 6.561334 7.431243 7.316952 8.781130 8.493744 6.460501 9.788312 9.140131 9.699526 8.595647 10.780068 5.150730 4.890280 4.238313 3.764086 5.849402 2.853154 4.832336 2.452169 2.513901 12.074419 11.011256 12.020842 12.399330 10.530805 10.722610 10.892507 1.455350 0.000000 6.532040 7.734161 8.015376 8.973533 9.350309 7.317189 10.186589 9.073176 10.400624 9.680481 11.087843 5.152076 4.236058 4.895236 2.854057 4.847589 3.761464 5.839816 2.452195 4.134039 12.786097 12.104348 12.735182 12.912070 11.784438 11.831320 11.716919 1.455641 2.493025 0.000000 6.583645 7.406969 7.319476 8.700896 8.456917 6.535539 9.681530 9.045547 9.610573 8.581076 10.644693 5.224786 5.095164 4.232234 4.091375 6.071925 2.932046 4.704209 2.802630 2.458400 11.911654 10.901803 11.765110 12.293051 10.338276 10.711936 10.783976 2.137360 1.101583 3.090711 0.000000 6.508337 7.214934 6.902977 8.607334 7.996273 5.959454 9.512882 9.085084 9.277917 7.979411 10.544628 5.149277 5.113869 4.078634 4.147263 6.130929 2.756161 4.520276 2.763273 2.170459 11.658990 10.411836 11.675431 12.023571 9.932683 10.052422 10.407664 2.110090 1.095864 3.339982 1.778762 0.000000 6.528269 7.797186 8.230132 8.944845 9.581147 7.640470 10.203232 8.937946 10.535423 10.001386 11.045516 5.211431 4.218327 5.085055 2.924564 4.721780 4.074814 6.037747 2.793168 4.525527 12.856418 12.348545 12.721096 12.967336 12.008201 12.166886 11.874580 2.136789 3.099194 1.101476 3.355574 4.070134 0.000000 6.477549 7.722959 8.061805 8.935873 9.414378 7.386599 10.175899 8.995051 10.436550 9.777630 11.060225 5.167100 4.091163 5.134774 2.766293 4.539155 4.158109 6.146837 2.773609 4.690794 12.830625 12.211687 12.846061 12.873527 11.987556 11.887325 11.767052 2.111741 3.335515 1.095993 4.064160 3.986989 1.778609 0.000000 4.586464 5.942678 6.549744 7.026543 7.935262 6.092833 8.334626 6.962414 8.782483 8.483142 9.143107 3.427233 2.125051 3.864836 1.083653 2.419662 3.408070 4.946457 2.177715 4.325562 11.092101 10.782231 11.058709 11.059824 10.624818 10.569572 10.154104 2.706221 4.139917 2.518983 4.549426 4.680288 2.471457 2.170168 0.000000 7.560479 6.159819 5.771086 5.308032 4.530101 6.650412 3.926451 5.934998 3.350870 4.693950 3.590108 8.709960 9.990081 8.882204 11.167426 10.140869 10.184559 8.109943 11.297978 10.430571 1.091241 2.547869 1.777888 1.764581 3.227287 3.390838 2.086377 12.582716 12.916254 13.731047 12.752209 12.446533 13.834717 13.785973 12.098017 0.000000 7.579899 6.156801 5.308356 5.764934 3.924048 5.920102 4.531175 6.657069 3.350146 3.585770 4.697307 8.480730 9.841275 8.353647 10.857994 10.190206 9.524675 7.468776 10.751163 9.590968 2.546336 1.091131 3.217086 3.396123 1.778011 1.764653 2.086407 11.928283 12.081006 13.195318 11.958174 11.467904 13.435054 13.300236 11.857883 2.120859 0.000000 7.561427 8.719167 8.909513 9.988930 10.214898 8.148942 11.172270 10.125647 11.318678 10.471577 12.094950 6.160849 5.307457 5.771244 3.925163 5.933770 4.529833 6.648312 3.350650 4.692865 13.717912 12.920018 13.673192 13.881208 12.561589 12.615909 12.610092 2.086025 2.545558 1.091289 3.196440 3.409832 1.778266 1.764380 3.587838 14.639510 14.008826 0.000000 7.582489 8.490104 8.377987 9.841534 9.551872 7.501147 10.863298 10.177578 10.772163 9.625474 11.854860 6.159437 5.767053 5.309135 4.532539 6.659336 3.923664 5.918534 3.350707 3.583264 13.154789 12.053445 13.110368 13.474461 11.570490 11.734537 11.960285 2.086136 1.091355 2.550592 1.778351 1.764425 3.221630 3.399421 4.699017 13.990644 13.119651 2.126743 0.000000 1.089980 2.131851 3.445509 2.609626 4.580099 3.832862 3.987900 2.351588 4.844261 5.524004 4.628334 2.131985 2.609830 3.444868 3.988259 2.350809 4.580017 3.830105 4.845822 5.522223 6.841746 7.213169 6.779592 6.655235 7.278431 7.256741 6.202547 6.206775 7.204892 6.829726 7.236628 7.269686 6.712806 6.683013 4.627372 7.907939 8.183742 7.900689 8.180178 0.000000 1.2629733 0.1203511 0.1112163 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= 327 RedAO= T EigKep= 3.90D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 320 320 320 320 320 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -769.955572219506 -769.955572220 1 0.7781 7.623697315736e+02 -4.358852448471e+03 1.539161486029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2894256531. IVT= 596907 IEndB= 596907 NGot= 5502926848 MDV= 2626313930 LenX= 2626313930 LenY= 2626206560 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= 53628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7781 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) 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= 5502925790 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=2894588710. 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= 53628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 1.75D+03 3.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 1.90D+02 3.14D+00. 120 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 2.83D+00 4.52D-01. 120 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 2.18D-02 1.90D-02. 120 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 7.60D-05 7.24D-04. 120 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 3.43D-07 4.08D-05. 61 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 9.81D-10 2.25D-06. 8 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 3.61D-12 1.28D-07. 2 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.42D-14 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 791 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.59 Bohr**3. 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