Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 333.6418999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;6;7;8;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9227,2.015,1.1729;-.724,1.6188,1.6945;1.4756,4.0718,3.212;-1.4388,-2.3416,4.3957;2.8871,4.3336,1.4589;1.3597,1.3435,2.8007;-.323,-1.4204,2.6332;-.2567,-4.5501,2.4771;1.5572,.1092,3.598;.0431,-.2119,3.3189;2.6924,-.761,3.0443;.0623,1.0747,2.4467;3.2965,-.1542,1.7495;2.3984,2.131,2.2384;3.405,1.357,1.7845;-1.0728,-2.3968,3.2251;2.245,3.6678,2.3049;-1.3854,-3.6237,2.3344;-1.8093,-3.2361,.9151;-3.0674,-2.6438,.7187;-.9856,-3.4435,-.1969;-3.4869,-2.2638,-.5544;-1.4036,-3.0611,-1.4759;-2.6531,-2.4701,-1.6584;-.1528,-1.4906,1.6385;-.4649,-5.4174,1.987;.5802,-4.1674,2.0434;1.7336,.3496,4.6511;-.5737,-.14,4.2167;3.4779,-.8379,3.801;2.3439,-1.7794,2.8411;4.2744,-.6007,1.5594;2.6603,-.4197,.8944;-2.2442,-4.0903,2.8261;-3.7227,-2.4833,1.5716;-.018,-3.9206,-.0741;-4.4649,-1.8107,-.6876;-.7513,-3.2322,-2.3272;-2.9796,-2.1765,-2.6515;.1447,-4.9048,3.3333; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 18 18 19 19 20 20 21 21 22 22 23 23 24 15 12 17 16 17 9 12 14 10 16 25 18 26 27 40 10 11 28 12 29 13 30 31 15 32 33 15 17 18 19 34 20 21 22 35 23 36 24 37 24 38 39 1.7636 1.2166 1.2562 1.2277 1.2535 1.4826 1.3714 1.4196 1.4369 1.366 1.0116 1.4672 1.0177 1.0173 1.01 1.5727 1.5338 1.0945 1.5545 1.0916 1.5523 1.0934 1.0954 1.5155 1.0917 1.0984 1.3485 1.5459 1.548 1.5311 1.0941 1.4044 1.3993 1.3933 1.0875 1.3989 1.0858 1.3988 1.0861 1.3942 1.086 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 12 10 10 16 18 18 18 26 26 27 6 6 6 10 10 11 7 7 7 9 9 12 9 9 9 13 13 30 2 2 6 11 11 11 15 15 32 6 6 15 1 1 13 4 4 7 3 3 5 8 8 8 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 14 14 16 25 25 26 27 40 27 40 40 10 11 28 11 28 28 9 12 29 12 29 29 13 30 31 30 31 31 6 10 10 15 32 33 32 33 33 15 17 17 13 14 14 7 18 18 5 14 14 16 19 34 19 34 34 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 23 39 39 95.8346 125.2653 134.3211 122.2931 118.9951 117.9583 109.5044 110.7245 127.5874 106.4737 100.9692 99.5877 86.9215 112.1347 110.8568 122.1837 111.7621 110.6511 120.1115 115.5627 107.6926 85.3366 112.6165 114.4515 111.5533 108.7704 111.037 108.9763 109.4211 106.951 133.1066 135.1602 91.6662 113.4778 109.5098 109.2365 110.3485 107.4866 106.5239 111.1684 117.5057 131.2371 115.1909 123.0221 121.7822 123.0009 121.604 115.3436 129.0699 114.303 116.6262 106.8059 117.5803 106.9101 112.8694 103.7645 107.8929 118.975 122.4221 118.602 120.8344 119.498 119.6673 120.6757 119.9883 119.3282 120.0984 119.8011 120.1001 120.2226 119.6139 120.1627 119.5658 120.1809 120.2526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 16 25 25 25 10 10 25 25 26 26 26 27 27 27 40 40 40 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 7 7 9 9 29 29 9 9 9 30 30 30 31 31 31 11 11 32 32 33 33 6 6 17 17 6 6 15 15 4 4 4 7 7 7 8 8 16 16 34 34 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 28 10 11 28 2 10 2 10 15 17 15 17 9 12 29 9 12 29 4 18 4 18 16 19 34 16 19 34 16 19 34 7 12 29 7 12 29 7 12 29 13 30 31 13 30 31 13 30 31 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 1 14 1 14 1 14 1 13 1 13 3 5 3 5 8 19 34 8 19 34 20 21 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 39 -3.8736 119.7661 -116.0113 -162.6901 -39.0505 85.1722 -173.3641 3.9151 -17.7196 159.5597 37.412 -139.5462 -112.4245 70.6173 116.7786 -143.2464 -13.8858 -73.3735 26.6014 155.9621 -3.1907 179.3843 -173.1388 9.4363 173.9214 -58.0696 63.3361 -68.9706 59.0384 -179.5559 52.0918 -179.8992 -58.4935 120.3572 3.4104 -111.1663 6.0275 -110.9193 134.5039 -128.3927 114.6605 0.0837 -2.7168 117.5149 -125.0574 98.0893 -141.6789 -24.2512 -127.0539 -6.8221 110.6056 52.2374 -124.9454 173.4993 -3.6835 -73.7475 109.0697 38.519 162.3058 -81.3847 -81.5917 42.1951 158.5046 161.7835 -74.4297 41.8798 136.3372 -44.4352 13.0089 -167.7635 -102.769 76.4586 -173.7204 7.1131 2.6911 -176.4753 22.6826 -156.9865 -153.5444 26.7865 -90.9471 138.3375 21.8097 86.5173 -44.1981 -160.726 163.8508 -16.5002 -71.0952 108.5538 42.9546 -137.3964 179.3632 -0.8367 -0.2994 179.5008 -179.2572 1.7648 0.3931 -178.5849 0.0117 179.7587 -179.7881 -0.0411 -0.2006 -179.8659 178.784 -0.8812 0.187 179.8623 -179.5593 0.116 -0.0935 -179.7686 179.5699 -0.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 40 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00131 0.00229 0.00337 0.00436 0.00496 0.00773 0.01001 0.01351 0.01396 0.01452 0.01575 0.01622 0.01797 0.02027 0.02098 0.02117 0.02128 0.02134 0.02139 0.02143 0.02156 0.02338 0.02778 0.03519 0.03797 0.03873 0.04094 0.04431 0.04878 0.05034 0.05382 0.05644 0.05813 0.06081 0.06238 0.06833 0.07279 0.07896 0.08065 0.08554 0.09079 0.09623 0.10704 0.12119 0.12298 0.13085 0.15675 0.15694 0.15983 0.16003 0.16016 0.16024 0.16222 0.16525 0.17820 0.19610 0.21194 0.21482 0.21678 0.21991 0.22253 0.22423 0.23798 0.24155 0.24518 0.24947 0.25033 0.25354 0.25710 0.26095 0.26327 0.26554 0.26832 0.27905 0.28472 0.29060 0.29567 0.30672 0.31277 0.32861 0.33494 0.33941 0.34263 0.34304 0.34426 0.34495 0.34616 0.34642 0.35127 0.35276 0.35280 0.35300 0.35716 0.36686 0.39642 0.40482 0.41800 0.41925 0.44824 0.44997 0.45056 0.45512 0.45805 0.45888 0.46176 0.46408 0.46684 0.51544 0.56484 0.80912 0.82003 0.90301 0.96851 -4.13212412e-13 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.32821 2.29621 2.37366 2.32920 2.36874 2.80095 2.58802 2.68322 2.72630 2.54160 1.91319 2.86255 1.93139 1.93392 1.96507 2.96807 2.90102 2.06765 2.94279 2.06088 2.93386 2.06584 2.06945 2.86471 2.06252 2.07551 2.54960 2.92196 2.93271 2.85600 2.06476 2.64579 2.65420 2.63758 2.05213 2.63385 2.05413 2.63676 2.05060 2.64127 2.05055 2.05111 1.67652 2.18378 2.35399 2.13931 2.07894 2.06274 1.96433 1.95178 1.84446 1.88209 1.92809 1.89227 1.51555 1.95471 1.93694 2.13989 1.94489 1.93107 2.09296 2.00877 1.88439 1.49077 1.97053 1.99663 1.94517 1.89572 1.94493 1.90335 1.90773 1.86476 2.33457 2.35178 1.59566 1.98312 1.90991 1.90708 1.92495 1.87552 1.85882 1.93720 2.04762 2.29714 2.00635 2.15294 2.12371 2.18320 2.08112 2.01772 2.25229 1.99477 2.03610 1.82075 1.96215 1.85302 2.03230 1.86526 1.91882 2.08605 2.10949 2.08758 2.09748 2.09144 2.09427 2.09464 2.10541 2.08311 2.09499 2.08911 2.09908 2.09662 2.08859 2.09796 2.09502 2.09489 2.09327 -0.07150 2.09335 -2.02213 -2.87106 -0.70622 1.46149 -3.02160 0.07202 -0.27750 2.81612 0.66563 -2.42893 -1.98596 1.20268 2.02215 -2.52180 -0.26766 -1.19203 0.54720 2.80134 -0.06635 3.02313 -3.13600 -0.04652 2.37440 -1.69135 0.40742 -1.78696 0.43048 2.52925 0.26857 2.48601 -1.69841 2.09439 0.06271 -1.93712 0.10122 -1.93046 2.35289 -2.24598 2.00553 0.00569 -0.02766 2.06958 -2.16399 1.73196 -2.45397 -0.40436 -2.19864 -0.10140 1.94821 0.91327 -2.17955 3.02501 -0.06780 -1.28421 1.90617 0.66345 2.82341 -1.43071 -1.42930 0.73066 2.75973 2.82104 -1.30218 0.72688 2.38284 -0.77863 0.23108 -2.93039 -1.78839 1.33332 -3.03789 0.12528 0.04780 -3.07222 0.24999 -2.88498 -2.83285 0.31536 -0.19204 -2.36525 1.76615 2.99842 0.82521 -1.32658 1.94065 -1.18852 -2.24343 0.91059 -0.11964 3.03438 -3.12958 0.01151 -0.00025 3.14083 3.12237 -0.02597 -0.00678 3.12806 0.00631 -3.13910 -3.13477 0.00301 0.00778 -3.14040 -3.12716 0.00786 -0.00534 3.13929 3.14009 0.00153 -0.00171 3.13685 -3.13669 0.00187 0.00000 0.00000 0.00000 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2.94279 2.06088 2.93386 2.06584 2.06945 2.86471 2.06252 2.07551 2.54960 2.92196 2.93271 2.85600 2.06476 2.64579 2.65420 2.63758 2.05213 2.63385 2.05413 2.63676 2.05060 2.64127 2.05055 2.05111 1.67652 2.18378 2.35399 2.13931 2.07894 2.06274 1.96433 1.95178 1.84446 1.88209 1.92809 1.89227 1.51555 1.95471 1.93694 2.13989 1.94489 1.93107 2.09296 2.00877 1.88439 1.49077 1.97053 1.99663 1.94517 1.89572 1.94493 1.90335 1.90773 1.86476 2.33457 2.35178 1.59566 1.98312 1.90991 1.90708 1.92495 1.87552 1.85882 1.93720 2.04762 2.29714 2.00635 2.15294 2.12371 2.18320 2.08112 2.01772 2.25229 1.99477 2.03610 1.82075 1.96215 1.85302 2.03230 1.86526 1.91882 2.08604 2.10949 2.08758 2.09748 2.09144 2.09427 2.09464 2.10541 2.08311 2.09499 2.08911 2.09908 2.09662 2.08859 2.09796 2.09502 2.09489 2.09327 -0.07150 2.09335 -2.02213 -2.87106 -0.70622 1.46149 -3.02160 0.07202 -0.27750 2.81612 0.66563 -2.42893 -1.98595 1.20268 2.02214 -2.52181 -0.26766 -1.19204 0.54720 2.80134 -0.06635 3.02312 -3.13600 -0.04652 2.37441 -1.69134 0.40743 -1.78695 0.43049 2.52926 0.26858 2.48602 -1.69840 2.09439 0.06271 -1.93712 0.10122 -1.93046 2.35289 -2.24598 2.00553 0.00570 -0.02766 2.06958 -2.16399 1.73196 -2.45397 -0.40437 -2.19864 -0.10140 1.94821 0.91326 -2.17955 3.02501 -0.06780 -1.28421 1.90617 0.66345 2.82341 -1.43071 -1.42930 0.73066 2.75973 2.82104 -1.30218 0.72688 2.38284 -0.77863 0.23108 -2.93039 -1.78839 1.33333 -3.03789 0.12528 0.04780 -3.07222 0.24999 -2.88499 -2.83285 0.31536 -0.19205 -2.36526 1.76614 2.99841 0.82520 -1.32658 1.94066 -1.18851 -2.24342 0.91060 -0.11964 3.03439 -3.12958 0.01151 -0.00025 3.14083 3.12237 -0.02597 -0.00678 3.12806 0.00631 -3.13910 -3.13477 0.00301 0.00778 -3.14040 -3.12716 0.00786 -0.00534 3.13929 3.14009 0.00153 -0.00171 3.13684 -3.13669 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000041 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.002797e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 18 18 19 19 20 20 21 21 22 22 23 23 24 15 12 17 16 17 9 12 14 10 16 25 18 26 27 40 10 11 28 12 29 13 30 31 15 32 33 15 17 18 19 34 20 21 22 35 23 36 24 37 24 38 39 1.7612 1.2151 1.2561 1.2326 1.2535 1.4822 1.3695 1.4199 1.4427 1.345 1.0124 1.5148 1.022 1.0234 1.0399 1.5706 1.5352 1.0942 1.5573 1.0906 1.5525 1.0932 1.0951 1.5159 1.0914 1.0983 1.3492 1.5462 1.5519 1.5113 1.0926 1.4001 1.4045 1.3957 1.0859 1.3938 1.087 1.3953 1.0851 1.3977 1.0851 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 12 10 10 16 18 18 18 26 26 27 6 6 6 10 10 11 7 7 7 9 9 12 9 9 9 13 13 30 2 2 6 11 11 11 15 15 32 6 6 15 1 1 13 4 4 7 3 3 5 8 8 8 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 14 14 16 25 25 26 27 40 27 40 40 10 11 28 11 28 28 9 12 29 12 29 29 13 30 31 30 31 31 6 10 10 15 32 33 32 33 33 15 17 17 13 14 14 7 18 18 5 14 14 16 19 34 19 34 34 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 23 39 39 96.0573 125.1214 134.8738 122.5733 119.1145 118.1861 112.548 111.829 105.6798 107.8358 110.4713 108.4193 86.8345 111.9967 110.9785 122.6066 111.4341 110.6423 119.9176 115.0943 107.9675 85.415 112.9033 114.3986 111.4502 108.6165 111.4365 109.0537 109.3051 106.8427 133.7612 134.7469 91.4248 113.6243 109.4299 109.2678 110.2916 107.4591 106.5026 110.9931 117.3201 131.6164 114.9554 123.3543 121.6799 125.0883 119.2391 115.6068 129.0466 114.2921 116.66 104.3214 112.4228 106.17 116.4424 106.8715 109.9404 119.5216 120.8651 119.6095 120.1766 119.8306 119.9929 120.0142 120.6314 119.3533 120.0341 119.6974 120.2682 120.1275 119.6674 120.204 120.036 120.0284 119.9354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 16 25 25 25 10 10 25 25 26 26 26 27 27 27 40 40 40 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 7 7 9 9 29 29 9 9 9 30 30 30 31 31 31 11 11 32 32 33 33 6 6 17 17 6 6 15 15 4 4 4 7 7 7 8 8 16 16 34 34 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 11 28 10 11 28 2 10 2 10 15 17 15 17 9 12 29 9 12 29 4 18 4 18 16 19 34 16 19 34 16 19 34 7 12 29 7 12 29 7 12 29 13 30 31 13 30 31 13 30 31 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 1 14 1 14 1 14 1 13 1 13 3 5 3 5 8 19 34 8 19 34 20 21 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 -4.0964 119.9401 -115.8592 -164.4999 -40.4634 83.7373 -173.1249 4.1266 -15.8997 161.3518 38.1376 -139.1673 -113.7869 68.9082 115.8604 -144.4887 -15.3358 -68.2985 31.3523 160.5052 -3.8017 173.2123 -179.6795 -2.6654 136.0429 -96.907 23.3434 -102.3852 24.6648 144.9153 15.3877 142.4378 -97.3118 119.9999 3.5933 -110.9886 5.7992 -110.6074 134.8107 -128.6852 114.9082 0.3263 -1.5849 118.5785 -123.9876 99.2342 -140.6024 -23.1684 -125.9729 -5.8095 111.6244 52.3263 -124.8788 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.6418999999998 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0.121969 0.122924 0.120975 0.368458 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.3890 -40.2635 -8.3078 45.0369 -144.7486 -150.9072 -185.1608 -13.3012 -51.2790 -112.5378 15.5236 9.3650 -24.8886 -13.3012 -51.2790 -112.5378 -421.0772 -631.8397 -1064.5791 -472.8260 -202.0105 -287.7490 -278.9677 -356.0909 -342.6166 -34.6356 -3833.8334 -6545.9182 -7136.6955 -1979.7359 -1067.2713 -2081.5172 -2605.5718 -1406.0729 -1708.0301 -1978.0913 -1706.4900 -2518.6378 -806.6109 -1441.7545 -777.7898 0 -1544.7006533 3.713E-9 4.209E-6 11.5414058,6.9626629,-18.5040687,-9.8891089,-38.124672,-83.6690609 C01 [X(C16H16Cl1N3O4)] -7.2348025 -15.8408842 -3.26855 0.000011062 -0.000007703 0.000003929 0.000002720 0.000002584 -0.000002544 0.000005141 -0.000003139 0.000001616 -0.000008114 0.000002095 -0.000000011 0.000010537 -0.000005064 0.000001908 0.000002746 -0.000002380 0.000001364 -0.000002246 0.000001496 -0.000000747 -0.000009115 0.000004851 -0.000002154 -0.000000046 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;6;7;8;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6629,2.9977,.211;-.6303,1.7591,3.7579;2.2632,3.5588,4.5127;-.3234,-3.0765,4.3663;2.7754,4.6788,2.6111;1.618,1.2776,3.1517;-.3151,-1.3085,2.9144;-1.9456,-4.5883,3.0667;2.0164,-.1479,3.0732;.6016,-.4858,3.6655;2.4361,-.5502,1.6524;.3373,1.0464,3.5783;2.2942,.6362,.6611;2.2752,2.3472,2.4883;2.6818,1.9752,1.2568;-.7234,-2.5157,3.3442;2.4609,3.6643,3.2768;-1.8329,-3.1904,2.4941;-1.6243,-3.1956,.9973;-2.6434,-2.7312,.1571;-.4279,-3.6738,.4381;-2.471,-2.7432,-1.2279;-.2634,-3.6917,-.9458;-1.2837,-3.2258,-1.7797;-.7179,-.9436,2.0602;-2.9161,-4.8844,3.1894;-1.479,-5.2806,2.4749;2.8133,-.3718,3.7888;.6495,-.8775,4.6821;3.4802,-.8733,1.6752;1.8491,-1.3994,1.2871;2.8858,.4344,-.2336;1.2487,.7115,.3333;-2.7705,-2.6851,2.738;-3.5702,-2.3613,.5855;.3791,-4.0265,1.0753;-3.2651,-2.3793,-1.8717;.6628,-4.0634,-1.3718;-1.1505,-3.2372,-2.8568;-1.4563,-4.5567,3.9837; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.6418999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;6;7;8;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6629,2.9977,.211;-.6303,1.7591,3.7579;2.2632,3.5588,4.5127;-.3234,-3.0765,4.3663;2.7754,4.6788,2.6111;1.618,1.2776,3.1517;-.3151,-1.3085,2.9144;-1.9456,-4.5883,3.0667;2.0164,-.1479,3.0732;.6016,-.4858,3.6655;2.4361,-.5502,1.6524;.3373,1.0464,3.5783;2.2942,.6362,.6611;2.2752,2.3472,2.4883;2.6818,1.9752,1.2568;-.7234,-2.5157,3.3442;2.4609,3.6643,3.2768;-1.8329,-3.1904,2.4941;-1.6243,-3.1956,.9973;-2.6434,-2.7312,.1571;-.4279,-3.6738,.4381;-2.471,-2.7432,-1.2279;-.2634,-3.6917,-.9458;-1.2837,-3.2258,-1.7797;-.7179,-.9436,2.0602;-2.9161,-4.8844,3.1894;-1.479,-5.2806,2.4749;2.8133,-.3718,3.7888;.6495,-.8775,4.6821;3.4802,-.8733,1.6752;1.8491,-1.3994,1.2871;2.8858,.4344,-.2336;1.2487,.7115,.3333;-2.7705,-2.6851,2.738;-3.5702,-2.3613,.5855;.3791,-4.0265,1.0753;-3.2651,-2.3793,-1.8717;.6628,-4.0634,-1.3718;-1.1505,-3.2372,-2.8568;-1.4563,-4.5567,3.9837; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 18 18 19 19 20 20 21 21 22 22 23 23 24 15 12 17 16 17 9 12 14 10 16 25 18 26 27 40 10 11 28 12 29 13 30 31 15 32 33 15 17 18 19 34 20 21 22 35 23 36 24 37 24 38 39 1.7612 1.2151 1.2561 1.2326 1.2535 1.4822 1.3695 1.4199 1.4427 1.345 1.0124 1.5148 1.022 1.0234 1.0399 1.5706 1.5352 1.0942 1.5573 1.0906 1.5525 1.0932 1.0951 1.5159 1.0914 1.0983 1.3492 1.5462 1.5519 1.5113 1.0926 1.4001 1.4045 1.3957 1.0859 1.3938 1.087 1.3953 1.0851 1.3977 1.0851 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 12 10 10 16 18 18 18 26 26 27 6 6 6 10 10 11 7 7 7 9 9 12 9 9 9 13 13 30 2 2 6 11 11 11 15 15 32 6 6 15 1 1 13 4 4 7 3 3 5 8 8 8 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 14 14 16 25 25 26 27 40 27 40 40 10 11 28 11 28 28 9 12 29 12 29 29 13 30 31 30 31 31 6 10 10 15 32 33 32 33 33 15 17 17 13 14 14 7 18 18 5 14 14 16 19 34 19 34 34 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 23 39 39 96.0573 125.1214 134.8738 122.5733 119.1145 118.1861 112.548 111.829 105.6798 107.8358 110.4713 108.4193 86.8345 111.9967 110.9785 122.6066 111.4341 110.6423 119.9176 115.0943 107.9675 85.415 112.9033 114.3986 111.4502 108.6165 111.4365 109.0537 109.3051 106.8427 133.7612 134.7469 91.4248 113.6243 109.4299 109.2678 110.2916 107.4591 106.5026 110.9931 117.3201 131.6164 114.9554 123.3543 121.6799 125.0883 119.2391 115.6068 129.0466 114.2921 116.66 104.3214 112.4228 106.17 116.4424 106.8715 109.9404 119.5216 120.8651 119.6095 120.1766 119.8306 119.9929 120.0142 120.6314 119.3533 120.0341 119.6974 120.2682 120.1275 119.6674 120.204 120.036 120.0284 119.9354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 16 25 25 25 10 10 25 25 26 26 26 27 27 27 40 40 40 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 7 7 9 9 29 29 9 9 9 30 30 30 31 31 31 11 11 32 32 33 33 6 6 17 17 6 6 15 15 4 4 4 7 7 7 8 8 16 16 34 34 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 28 10 11 28 2 10 2 10 15 17 15 17 9 12 29 9 12 29 4 18 4 18 16 19 34 16 19 34 16 19 34 7 12 29 7 12 29 7 12 29 13 30 31 13 30 31 13 30 31 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 1 14 1 14 1 14 1 13 1 13 3 5 3 5 8 19 34 8 19 34 20 21 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 39 -4.0964 119.9401 -115.8592 -164.4999 -40.4634 83.7373 -173.1249 4.1266 -15.8997 161.3518 38.1376 -139.1673 -113.7869 68.9082 115.8604 -144.4887 -15.3358 -68.2985 31.3523 160.5052 -3.8017 173.2123 -179.6795 -2.6654 136.0429 -96.907 23.3434 -102.3852 24.6648 144.9153 15.3877 142.4378 -97.3118 119.9999 3.5933 -110.9886 5.7992 -110.6074 134.8107 -128.6852 114.9082 0.3263 -1.5849 118.5785 -123.9876 99.2342 -140.6024 -23.1684 -125.9729 -5.8095 111.6244 52.3263 -124.8788 173.3204 -3.8846 -73.5795 109.2154 38.0128 161.7695 -81.9739 -81.8927 41.864 158.1207 161.6336 -74.6097 41.647 136.5267 -44.6122 13.2399 -167.8991 -102.4672 76.3939 -174.058 7.1782 2.7386 -176.0251 14.3235 -165.2974 -162.3101 18.069 -11.0031 -135.5189 101.1928 171.7969 47.281 -76.0073 111.191 -68.0969 -128.5392 52.1729 -6.855 173.8571 -179.3115 0.6594 -0.0145 179.9564 178.8987 -1.4879 -0.3886 179.2248 0.3615 -179.8569 -179.6094 0.1722 0.4455 -179.9315 -179.1729 0.4501 -0.306 179.8681 179.9136 0.0878 -0.0981 179.728 -179.719 0.107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00031 0.00147 0.00283 0.00349 0.00361 0.00416 0.00564 0.00617 0.01013 0.01280 0.01436 0.01526 0.01575 0.01756 0.01794 0.01900 0.02158 0.02224 0.02433 0.02574 0.02755 0.02818 0.02824 0.02839 0.03402 0.03635 0.03832 0.03965 0.04022 0.04300 0.04583 0.04713 0.04766 0.04836 0.05475 0.05558 0.05924 0.06141 0.06817 0.07309 0.07483 0.08011 0.08786 0.10845 0.10953 0.11302 0.11629 0.12004 0.12098 0.12135 0.12425 0.12956 0.13222 0.13978 0.14466 0.14598 0.14849 0.16634 0.16688 0.17735 0.17844 0.17942 0.18476 0.19188 0.19322 0.19411 0.19679 0.20419 0.20826 0.21263 0.22567 0.22748 0.24396 0.25056 0.25381 0.25742 0.27640 0.28384 0.29117 0.29788 0.32042 0.32270 0.32952 0.33453 0.33548 0.34081 0.34370 0.34462 0.34618 0.34939 0.35636 0.35701 0.36071 0.36193 0.36203 0.36282 0.36454 0.37387 0.38500 0.41517 0.41560 0.42084 0.43544 0.44284 0.46704 0.46982 0.47086 0.51043 0.52260 0.56799 0.59919 0.76669 0.79441 0.83626 Angle between quadratic step and forces= 81.01 degrees. 1 2 0.00000738 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.32821 2.29621 2.37366 2.32920 2.36874 2.80095 2.58802 2.68322 2.72630 2.54160 1.91319 2.86255 1.93139 1.93392 1.96507 2.96807 2.90102 2.06765 2.94279 2.06088 2.93386 2.06584 2.06945 2.86471 2.06252 2.07551 2.54960 2.92196 2.93271 2.85600 2.06476 2.64579 2.65420 2.63758 2.05213 2.63385 2.05413 2.63676 2.05060 2.64127 2.05055 2.05111 1.67652 2.18378 2.35399 2.13931 2.07894 2.06274 1.96433 1.95178 1.84446 1.88209 1.92809 1.89227 1.51555 1.95471 1.93694 2.13989 1.94489 1.93107 2.09296 2.00877 1.88439 1.49077 1.97053 1.99663 1.94517 1.89572 1.94493 1.90335 1.90773 1.86476 2.33457 2.35178 1.59566 1.98312 1.90991 1.90708 1.92495 1.87552 1.85882 1.93720 2.04762 2.29714 2.00635 2.15294 2.12371 2.18320 2.08112 2.01772 2.25229 1.99477 2.03610 1.82075 1.96215 1.85302 2.03230 1.86526 1.91882 2.08605 2.10949 2.08758 2.09748 2.09144 2.09427 2.09464 2.10541 2.08311 2.09499 2.08911 2.09908 2.09662 2.08859 2.09796 2.09502 2.09489 2.09327 -0.07150 2.09335 -2.02213 -2.87106 -0.70622 1.46149 -3.02160 0.07202 -0.27750 2.81612 0.66563 -2.42893 -1.98596 1.20268 2.02215 -2.52180 -0.26766 -1.19203 0.54720 2.80134 -0.06635 3.02313 -3.13600 -0.04652 2.37440 -1.69135 0.40742 -1.78696 0.43048 2.52925 0.26857 2.48601 -1.69841 2.09439 0.06271 -1.93712 0.10122 -1.93046 2.35289 -2.24598 2.00553 0.00569 -0.02766 2.06958 -2.16399 1.73196 -2.45397 -0.40436 -2.19864 -0.10140 1.94821 0.91327 -2.17955 3.02501 -0.06780 -1.28421 1.90617 0.66345 2.82341 -1.43071 -1.42930 0.73066 2.75973 2.82104 -1.30218 0.72688 2.38284 -0.77863 0.23108 -2.93039 -1.78839 1.33332 -3.03789 0.12528 0.04780 -3.07222 0.24999 -2.88498 -2.83285 0.31536 -0.19204 -2.36525 1.76615 2.99842 0.82521 -1.32658 1.94065 -1.18852 -2.24343 0.91059 -0.11964 3.03438 -3.12958 0.01151 -0.00025 3.14083 3.12237 -0.02597 -0.00678 3.12806 0.00631 -3.13910 -3.13477 0.00301 0.00778 -3.14040 -3.12716 0.00786 -0.00534 3.13929 3.14009 0.00153 -0.00171 3.13685 -3.13669 0.00187 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 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 3.32821 2.29621 2.37366 2.32920 2.36874 2.80095 2.58802 2.68323 2.72630 2.54160 1.91319 2.86255 1.93139 1.93392 1.96507 2.96807 2.90102 2.06765 2.94279 2.06088 2.93386 2.06584 2.06945 2.86471 2.06252 2.07551 2.54960 2.92196 2.93271 2.85600 2.06476 2.64579 2.65420 2.63758 2.05213 2.63385 2.05413 2.63676 2.05060 2.64127 2.05055 2.05111 1.67652 2.18378 2.35399 2.13931 2.07894 2.06274 1.96433 1.95178 1.84446 1.88209 1.92809 1.89227 1.51555 1.95471 1.93694 2.13989 1.94489 1.93107 2.09296 2.00877 1.88439 1.49077 1.97053 1.99663 1.94517 1.89572 1.94493 1.90335 1.90773 1.86476 2.33457 2.35178 1.59566 1.98312 1.90991 1.90708 1.92495 1.87552 1.85882 1.93720 2.04762 2.29714 2.00635 2.15294 2.12372 2.18320 2.08112 2.01772 2.25229 1.99477 2.03610 1.82075 1.96215 1.85302 2.03230 1.86526 1.91882 2.08605 2.10949 2.08758 2.09748 2.09144 2.09427 2.09464 2.10541 2.08311 2.09499 2.08911 2.09908 2.09662 2.08859 2.09796 2.09502 2.09489 2.09327 -0.07150 2.09335 -2.02213 -2.87106 -0.70622 1.46149 -3.02160 0.07202 -0.27750 2.81612 0.66562 -2.42893 -1.98595 1.20268 2.02214 -2.52181 -0.26766 -1.19203 0.54720 2.80134 -0.06635 3.02313 -3.13600 -0.04652 2.37440 -1.69134 0.40743 -1.78695 0.43049 2.52925 0.26857 2.48601 -1.69841 2.09439 0.06271 -1.93712 0.10121 -1.93046 2.35289 -2.24598 2.00553 0.00569 -0.02766 2.06958 -2.16399 1.73196 -2.45397 -0.40436 -2.19864 -0.10140 1.94821 0.91327 -2.17954 3.02501 -0.06780 -1.28420 1.90617 0.66345 2.82341 -1.43072 -1.42930 0.73066 2.75972 2.82104 -1.30219 0.72688 2.38284 -0.77863 0.23108 -2.93039 -1.78839 1.33333 -3.03789 0.12528 0.04780 -3.07222 0.24999 -2.88498 -2.83284 0.31537 -0.19204 -2.36526 1.76614 2.99842 0.82521 -1.32658 1.94065 -1.18851 -2.24343 0.91059 -0.11964 3.03438 -3.12958 0.01151 -0.00025 3.14083 3.12237 -0.02597 -0.00678 3.12806 0.00631 -3.13910 -3.13477 0.00301 0.00778 -3.14040 -3.12716 0.00786 -0.00534 3.13929 3.14009 0.00153 -0.00171 3.13684 -3.13669 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000030 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.419861e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 18 18 19 19 20 20 21 21 22 22 23 23 24 15 12 17 16 17 9 12 14 10 16 25 18 26 27 40 10 11 28 12 29 13 30 31 15 32 33 15 17 18 19 34 20 21 22 35 23 36 24 37 24 38 39 1.7612 1.2151 1.2561 1.2326 1.2535 1.4822 1.3695 1.4199 1.4427 1.345 1.0124 1.5148 1.022 1.0234 1.0399 1.5706 1.5352 1.0942 1.5573 1.0906 1.5525 1.0932 1.0951 1.5159 1.0914 1.0983 1.3492 1.5462 1.5519 1.5113 1.0926 1.4001 1.4045 1.3957 1.0859 1.3938 1.087 1.3953 1.0851 1.3977 1.0851 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 12 10 10 16 18 18 18 26 26 27 6 6 6 10 10 11 7 7 7 9 9 12 9 9 9 13 13 30 2 2 6 11 11 11 15 15 32 6 6 15 1 1 13 4 4 7 3 3 5 8 8 8 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 14 14 16 25 25 26 27 40 27 40 40 10 11 28 11 28 28 9 12 29 12 29 29 13 30 31 30 31 31 6 10 10 15 32 33 32 33 33 15 17 17 13 14 14 7 18 18 5 14 14 16 19 34 19 34 34 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 23 39 39 96.0573 125.1214 134.8738 122.5733 119.1145 118.1861 112.548 111.829 105.6798 107.8358 110.4713 108.4193 86.8345 111.9967 110.9785 122.6066 111.4341 110.6423 119.9176 115.0943 107.9675 85.415 112.9033 114.3986 111.4502 108.6165 111.4365 109.0537 109.3051 106.8427 133.7612 134.7469 91.4248 113.6243 109.4299 109.2678 110.2916 107.4591 106.5026 110.9931 117.3201 131.6164 114.9554 123.3543 121.6799 125.0883 119.2391 115.6068 129.0466 114.2921 116.66 104.3214 112.4228 106.17 116.4424 106.8715 109.9404 119.5216 120.8651 119.6095 120.1766 119.8306 119.9929 120.0142 120.6314 119.3533 120.0341 119.6974 120.2682 120.1275 119.6674 120.204 120.036 120.0284 119.9354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 16 25 25 25 10 10 25 25 26 26 26 27 27 27 40 40 40 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 7 7 9 9 29 29 9 9 9 30 30 30 31 31 31 11 11 32 32 33 33 6 6 17 17 6 6 15 15 4 4 4 7 7 7 8 8 16 16 34 34 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 11 28 10 11 28 2 10 2 10 15 17 15 17 9 12 29 9 12 29 4 18 4 18 16 19 34 16 19 34 16 19 34 7 12 29 7 12 29 7 12 29 13 30 31 13 30 31 13 30 31 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 1 14 1 14 1 14 1 13 1 13 3 5 3 5 8 19 34 8 19 34 20 21 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 -4.0964 119.9401 -115.8592 -164.4999 -40.4634 83.7373 -173.1249 4.1266 -15.8997 161.3518 38.1376 -139.1673 -113.7869 68.9082 115.8604 -144.4887 -15.3358 -68.2985 31.3523 160.5052 -3.8017 173.2123 -179.6795 -2.6654 136.0429 -96.907 23.3434 -102.3852 24.6648 144.9153 15.3877 142.4378 -97.3118 119.9999 3.5933 -110.9886 5.7992 -110.6074 134.8107 -128.6852 114.9082 0.3263 -1.5849 118.5785 -123.9876 99.2342 -140.6024 -23.1684 -125.9729 -5.8095 111.6244 52.3263 -124.8788 173.3204 -3.8846 -73.5795 109.2154 38.0128 161.7695 -81.9739 -81.8927 41.864 158.1207 161.6336 -74.6097 41.647 136.5267 -44.6122 13.2399 -167.8991 -102.4672 76.3939 -174.058 7.1782 2.7386 -176.0251 14.3235 -165.2974 -162.3101 18.069 -11.0031 -135.5189 101.1928 171.7969 47.281 -76.0073 111.191 -68.0969 -128.5392 52.1729 -6.855 173.8571 -179.3115 0.6594 -0.0145 179.9564 178.8987 -1.4879 -0.3886 179.2248 0.3615 -179.8569 -179.6094 0.1722 0.4455 -179.9315 -179.1729 0.4501 -0.306 179.8681 179.9136 0.0878 -0.0981 179.728 -179.719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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,p) (6D, 7F) 40 40 40 1.00e+00 60 F 0.000000 5.704983 0.000000 4.558434 3.490122 0.000000 8.369776 4.883409 7.123173 0.000000 3.061783 4.630107 2.265540 8.533868 0.000000 3.973473 2.377820 2.733636 4.919583 3.633131 0.000000 6.455750 3.197072 5.735291 2.287792 6.744657 3.237459 0.000000 9.856882 6.519018 9.283361 2.570229 10.410252 6.864038 3.665881 0.000000 4.560487 3.333258 3.984054 3.965300 4.907731 1.482197 2.609320 5.951071 0.000000 5.782786 2.562358 4.453982 2.838721 5.701741 2.099212 1.442694 4.865906 1.570633 0.000000 4.021278 4.378243 5.009558 4.621874 5.326962 2.501626 3.120375 6.124169 1.535156 2.724369 0.000000 5.119242 1.215100 3.300690 4.249196 4.480373 1.369521 2.532205 6.101076 2.121533 1.557256 3.265471 0.000000 2.766379 4.405022 4.835089 5.862081 4.514057 2.659293 3.958236 7.145482 2.551516 3.626342 1.552533 3.536684 0.000000 2.745021 3.224827 2.359367 6.300486 2.387752 1.419901 4.500608 8.139459 2.575771 3.494690 3.019896 2.575985 2.503327 0.000000 1.761212 4.155988 3.644776 6.649792 3.025264 2.282340 4.744658 8.232130 2.872221 4.023166 2.568021 3.427670 1.515937 1.349193 0.000000 7.710728 4.295874 6.869223 1.232562 8.033680 4.461928 1.344959 2.422002 3.631421 2.445317 4.087532 3.724100 5.122466 5.776910 6.010108 0.000000 3.359841 3.662820 1.256089 7.374075 1.253481 2.534219 5.706653 9.357660 3.843344 4.564118 4.516760 3.384331 4.004872 1.546235 2.642382 6.952479 0.000000 8.585408 5.247963 8.148896 2.407563 9.119925 5.683625 2.453894 1.514796 4.940588 3.822729 5.089497 4.882156 5.919074 6.895003 6.971116 1.551926 8.126188 0.000000 8.181063 5.758337 8.549451 3.613383 9.163336 5.929846 2.991673 2.515000 5.181982 4.406429 4.890168 5.338918 5.490900 6.939120 6.733983 2.604125 8.303137 1.511332 0.000000 8.520176 6.097693 9.089068 4.818613 9.502267 6.572487 3.879110 3.521561 6.073858 5.280208 5.726615 5.904224 5.997789 7.444272 7.191469 3.726948 8.757179 2.515890 1.400090 0.000000 7.829096 6.370122 8.726664 3.974636 9.205830 6.005403 3.426202 3.170035 5.034899 4.651735 4.408307 5.720688 5.102446 6.910983 6.500070 3.142175 8.381490 2.536704 1.404544 2.424093 0.000000 8.523711 6.965502 9.751084 6.001492 9.866533 7.215783 4.885121 4.703566 6.735910 6.203372 6.097930 6.734076 6.139685 7.889775 7.415396 4.899930 9.255888 3.802732 2.423418 1.395747 2.795689 0.000000 7.842358 7.209139 9.420709 5.347876 9.589100 6.709923 4.536867 4.442242 5.823130 5.682425 4.889449 6.578633 5.277693 7.396343 6.755692 4.471922 8.908554 3.814156 2.423592 2.793526 1.393772 2.419262 0.000000 8.195391 7.479435 9.909928 6.222284 9.911504 7.281413 5.162178 5.077526 6.626864 6.380574 5.724937 7.041863 5.802925 7.870184 7.210814 5.203032 9.330759 4.309086 2.797913 2.417546 2.419039 1.395316 1.397701 0.000000 6.176197 3.192979 5.930803 3.165901 6.642129 3.403184 1.012419 3.975400 3.022610 2.127839 3.204479 2.716354 3.677773 4.468945 4.552237 2.029836 5.728659 2.545463 2.649995 3.244172 3.188835 4.138015 4.098089 4.502527 0.000000 10.690307 7.048781 9.993270 3.372828 11.143698 7.650490 4.430352 1.022048 6.839484 5.652313 7.056454 6.775749 8.001037 8.929596 9.062332 3.231471 10.099494 2.127562 3.053879 3.729001 3.902079 4.928996 5.055572 5.486954 4.651569 0.000000 10.004810 7.205913 9.812934 3.125879 10.830899 7.284244 4.162431 1.023385 6.238734 5.360691 6.195285 6.674446 7.248168 8.501683 8.452432 2.995200 9.807007 2.120090 2.559664 3.636993 2.799162 4.597057 3.962737 4.728785 4.422783 1.653066 0.000000 4.987604 4.049717 4.034438 4.181820 5.186194 2.134318 3.380706 6.399018 1.094154 2.218120 2.176735 2.861157 3.326842 3.061719 3.454987 4.159657 4.083662 5.586355 5.954686 6.966475 5.712685 7.662527 6.550092 7.479199 3.972979 7.317732 6.651854 0.000000 6.639996 3.073146 4.723783 2.425232 6.299276 2.815110 2.059468 4.807714 2.233712 1.090572 3.532444 2.239971 4.600559 4.225509 4.899126 2.521705 5.087636 4.037189 4.911386 5.895400 5.195300 6.938809 6.358182 7.141902 2.957889 5.567529 5.365642 2.394942 0.000000 4.142731 5.306934 5.401522 5.153916 5.674352 3.205360 4.016145 6.721356 2.150178 3.521071 1.093196 4.145472 2.171075 3.533421 2.987767 4.811807 4.918708 5.853898 5.648740 6.576874 4.964454 6.880492 5.369110 6.337617 4.216298 7.700280 6.682662 2.272296 4.129668 0.000000 4.876795 4.714761 5.929668 4.124722 6.289343 3.270602 2.709257 5.266423 2.187416 2.836883 1.095107 3.676612 2.175724 3.957527 3.476018 3.477850 5.474896 4.268614 3.920994 4.820052 3.328298 5.176251 3.834388 4.749191 2.719323 6.202462 5.248881 2.871286 3.638361 1.757294 0.000000 2.715114 5.481840 5.716418 6.617005 5.110684 3.711982 4.816004 7.711211 3.468453 4.611720 2.174617 4.626082 1.091439 3.382363 2.153345 5.876314 4.789088 6.545714 5.918909 6.383322 5.320647 6.307277 5.239280 5.759609 4.488599 8.583113 7.684424 4.103045 5.557618 2.388971 2.598196 0.000000 3.327198 4.044256 5.157907 5.751974 4.822673 2.898288 3.631495 6.764817 2.972393 3.599415 2.177612 3.387170 1.098310 2.893613 2.122126 4.834224 4.341901 5.421257 4.894921 5.199214 4.696018 5.311176 4.828163 5.136195 3.096605 7.537715 6.923357 3.944862 4.668667 3.048309 2.392988 1.754580 0.000000 8.948167 5.037121 8.214341 2.965275 9.219546 5.927331 2.820472 2.100068 5.428161 4.131363 5.731043 4.928400 6.402804 7.130627 7.323945 2.141625 8.244553 1.092624 2.145762 2.584416 3.428479 3.977597 4.568251 4.786628 2.775872 2.249836 2.910951 6.134700 4.329420 6.594186 5.009829 7.110305 5.785633 0.000000 9.009897 5.973756 9.192408 5.034620 9.691886 6.836989 4.138531 3.708720 6.503753 5.514302 6.363498 5.986513 6.586530 7.743350 7.638297 3.967112 8.940069 2.710812 2.156883 1.085941 3.408607 2.154704 3.879462 3.401408 3.510002 3.684259 4.057712 7.414068 6.065499 7.287662 5.548513 7.082951 5.720826 2.318930 0.000000 7.801945 6.456723 8.538354 3.496638 9.158758 5.829238 3.354373 3.112160 4.660105 4.392650 4.080309 5.656988 5.057658 6.798250 6.430866 2.940368 8.266108 2.757733 2.170276 3.414189 1.087000 3.882572 2.146972 3.399518 3.417244 4.007946 2.642789 5.161903 4.795678 4.463119 3.017802 5.281780 4.873993 3.805741 4.313906 0.000000 9.013715 7.467395 10.323990 6.931955 10.315002 7.902640 5.723215 5.568496 7.571394 7.014048 6.947526 7.376702 6.812768 8.487857 8.007125 5.803773 9.788682 4.665812 3.404352 2.150887 3.880816 1.085132 3.404417 2.156567 4.899881 5.657903 5.522725 8.545044 7.780267 7.768352 6.090347 6.959467 5.898241 4.646229 2.476198 4.967693 0.000000 7.833570 7.866895 9.761504 5.905204 9.836242 7.064014 5.188140 5.174875 6.076306 6.178752 4.963106 7.121768 5.373998 7.654774 6.888404 5.153335 9.195585 4.683592 3.405366 3.878629 2.148771 3.403583 1.085107 2.158014 4.839164 5.855487 4.567923 6.699506 6.841019 5.234329 3.946284 5.144676 5.103970 5.529674 4.964567 2.463718 4.302856 0.000000 8.453067 8.305930 10.590059 7.272039 10.391002 8.009354 6.141975 6.127411 7.398556 7.292472 6.357397 7.872331 6.264552 8.455209 7.666607 6.257366 9.914277 5.394476 3.883314 3.401219 3.401399 2.154247 2.155405 1.085402 5.442782 6.510501 5.719305 8.251419 8.102079 6.897153 5.435669 6.054267 5.614733 5.850675 4.297853 4.292337 2.485443 2.485240 0.000000 9.874687 6.373627 8.942975 1.902875 10.251101 6.647009 3.605093 1.039871 5.685679 4.572572 6.052910 5.897134 7.216108 7.989029 8.199145 2.260892 9.133921 2.056055 3.286258 4.402796 3.795822 5.610604 5.144993 5.917532 4.159273 1.693905 1.673663 5.981732 4.296358 6.577666 5.307126 7.845495 6.956767 2.604131 4.564607 3.479760 6.503721 5.780583 6.973306 0.000000 0.3702462 0.1204190 0.1014587 1 -1544.70065326 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.21D-14 1.00D-09 XBig12= 2.38D+02 6.02D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.21D-14 1.00D-09 XBig12= 4.18D+01 1.28D+00. 120 vectors produced by pass 2 Test12= 3.21D-14 1.00D-09 XBig12= 4.42D-01 7.98D-02. 120 vectors produced by pass 3 Test12= 3.21D-14 1.00D-09 XBig12= 1.89D-03 6.37D-03. 120 vectors produced by pass 4 Test12= 3.21D-14 1.00D-09 XBig12= 4.59D-06 2.81D-04. 96 vectors produced by pass 5 Test12= 3.21D-14 1.00D-09 XBig12= 5.64D-09 7.72D-06. 24 vectors produced by pass 6 Test12= 3.21D-14 1.00D-09 XBig12= 5.79D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 3.21D-14 1.00D-09 XBig12= 5.88D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 723 with 123 vectors. Isotropic polarizability for W= 0.000000 261.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT18324.200S Fri Oct 1 01:13:43 2021 -14.47114 -14.40016 -14.37198 -10.33284 -10.29818 -10.29075 -10.25397 -10.24950 -10.24881 -10.23871 -10.22898 -10.22116 -10.21434 -10.21287 -10.20792 -10.20740 -10.20648 -10.20411 -10.19847 -9.46234 -7.22618 -7.21709 -7.21605 -1.08399 -1.04928 -1.01533 -0.99697 -0.97921 -0.95591 -0.90822 -0.87837 -0.87051 -0.81228 -0.79379 -0.78947 -0.76442 -0.73860 -0.70008 -0.68602 -0.63707 -0.63027 -0.62657 -0.61377 -0.60091 -0.58944 -0.58529 -0.55373 -0.53583 -0.52593 -0.51160 -0.49954 -0.49545 -0.48885 -0.47788 -0.47220 -0.46227 -0.45286 -0.44336 -0.43740 -0.43652 -0.42906 -0.42215 -0.41926 -0.40960 -0.40314 -0.39210 -0.38475 -0.37700 -0.36996 -0.36695 -0.36574 -0.36039 -0.35973 -0.34727 -0.33615 -0.31142 -0.30659 -0.29909 -0.28503 -0.27085 -0.27028 -0.26109 -0.22802 -0.22053 -0.21386 -0.20188 -0.03676 -0.02409 -0.02118 -0.01788 0.01091 0.04180 0.04535 0.07451 0.08231 0.09191 0.09301 0.10215 0.10754 0.11833 0.12484 0.12822 0.13273 0.14594 0.15276 0.15979 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1.20236 1.21257 1.22067 1.24849 1.25644 1.25982 1.28693 1.30665 1.32808 1.33758 1.34423 1.37814 1.38153 1.38375 1.39839 1.39951 1.40589 1.42503 1.43417 1.44417 1.47655 1.48695 1.49592 1.51321 1.52248 1.53192 1.54665 1.57181 1.58816 1.59660 1.61869 1.64145 1.66711 1.67956 1.68308 1.69445 1.70900 1.71742 1.72484 1.73324 1.75149 1.76332 1.76984 1.77190 1.77548 1.78996 1.79654 1.81176 1.81650 1.83445 1.83593 1.85001 1.85682 1.86384 1.87421 1.88182 1.89286 1.89596 1.90441 1.91809 1.92377 1.93113 1.94122 1.94739 1.94925 1.95907 1.96546 1.97080 1.97320 1.98000 1.98842 2.00194 2.00352 2.03234 2.03764 2.04169 2.05983 2.07346 2.07670 2.10079 2.10663 2.10906 2.12306 2.14169 2.15939 2.16519 2.17066 2.18119 2.19233 2.21301 2.22429 2.23575 2.25174 2.25736 2.26366 2.27259 2.28558 2.28888 2.29285 2.32723 2.33045 2.35183 2.36348 2.37340 2.38635 2.38930 2.39989 2.40459 2.42588 2.43304 2.44327 2.45616 2.45777 2.47264 2.48071 2.49660 2.50315 2.50855 2.51201 2.51923 2.53431 2.54607 2.55759 2.56879 2.58276 2.58853 2.59151 2.60322 2.61947 2.62219 2.63063 2.63443 2.65419 2.67052 2.68794 2.69684 2.70215 2.71504 2.73235 2.73570 2.74419 2.74961 2.77940 2.78861 2.79614 2.80610 2.83325 2.84599 2.84855 2.85930 2.89690 2.90860 2.92707 2.94055 2.94761 2.96353 2.97408 2.99712 3.01059 3.03916 3.06304 3.09328 3.10460 3.12026 3.15833 3.17751 3.22387 3.22967 3.23716 3.26844 3.29276 3.29589 3.32097 3.33577 3.34692 3.35024 3.38958 3.43261 3.44934 3.48079 3.49163 3.51009 3.51799 3.87999 3.90365 4.02265 4.05220 4.11524 4.12960 4.14706 4.15823 4.18900 4.19632 4.20538 4.26558 4.32473 4.39960 4.41280 4.42623 4.44558 4.50329 4.51157 4.59946 4.65014 4.70083 4.74001 4.82178 4.96610 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 Cl O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.046200 -0.522510 -0.647262 -0.552942 -0.639990 -0.490927 -0.501703 -0.510867 0.117455 -0.074615 -0.208689 0.556402 -0.204352 0.241326 -0.171940 0.653703 0.485079 -0.157567 0.085802 -0.117963 -0.123019 -0.093076 -0.094460 -0.085062 0.310729 0.383044 0.372092 0.131921 0.167256 0.129947 0.122100 0.132825 0.144744 0.218231 0.126563 0.129599 0.121969 0.122924 0.120975 0.368458 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O O N N N C C C C C C C C C C C C C C C C -0.046200 -0.522510 -0.647262 -0.552942 -0.639990 -0.490927 -0.190974 0.612727 0.249376 0.092641 0.043358 0.556402 0.073217 0.241326 -0.171940 0.653703 0.485079 0.060663 0.085802 0.008600 0.006579 0.028893 0.028465 0.035913 -0.00000 247.201 11.215 237.080 -31.597 -12.560 299.574 298.694 -9.976 263.070 -37.064 -21.710 361.601 -8.1799 0.0014 0.0019 0.0023 4.0830 9.7316 18.3922 22.9333 38.6893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6141 22.2127 38.5399 45.5323 49.8877 55.1839 59.3211 77.8789 116.1881 124.3987 142.8370 161.4842 176.0629 184.9509 202.0091 230.9296 251.3492 269.9661 317.6994 328.6004 353.2806 362.4583 380.9939 404.8945 418.2424 433.4615 464.5377 501.7749 521.0028 555.2105 559.6716 623.6247 627.6580 634.1170 645.9268 660.0343 688.8821 715.2919 726.5785 759.9035 777.4824 779.2679 791.6846 820.8406 833.0532 836.2427 866.5627 886.0900 926.0945 946.4334 959.5399 987.7759 991.4711 1003.6761 1014.7376 1019.6425 1022.5796 1052.4166 1054.6305 1056.9009 1094.6795 1120.1646 1127.9606 1141.1669 1147.2356 1184.8401 1188.6886 1195.5792 1212.3347 1218.7152 1220.5284 1254.1256 1290.9607 1294.0278 1311.5752 1342.6998 1353.8511 1358.7319 1367.5628 1373.2293 1379.0346 1389.9055 1399.9713 1407.2188 1463.1128 1491.6174 1497.3384 1505.4958 1539.1294 1591.9148 1634.5558 1639.1167 1645.6744 1655.5142 1666.3948 1727.2626 1750.9118 1828.1513 3037.2219 3064.7630 3075.2459 3111.8441 3116.1500 3127.7283 3140.2971 3180.0384 3192.9110 3200.4619 3210.7327 3219.2832 3227.1204 3475.8148 3540.6172 3619.6701 5.4976 7.4552 6.0980 5.7376 5.3573 6.6244 9.0298 4.8896 6.5507 5.0080 5.5576 5.1955 2.6328 1.4387 5.3747 5.0981 5.3063 6.0639 6.3512 3.9050 5.2168 6.0568 5.6905 7.1628 2.9602 4.6903 5.6327 4.4606 5.0707 3.6328 6.1630 5.0898 6.0272 2.3881 2.7362 2.0361 5.1746 1.9769 3.1161 3.1118 3.9150 5.6489 3.7062 3.6031 3.8579 3.9992 1.2456 3.5562 3.7369 1.4210 3.2733 3.5554 1.3721 3.5508 6.0363 1.3162 2.7582 3.6628 2.4071 3.0085 1.4837 1.5918 1.5097 2.9122 2.3349 2.1785 1.0949 2.1163 1.1439 1.8236 1.4144 1.4298 1.6306 1.9089 2.2680 1.5739 2.6716 2.1884 1.8365 1.4504 1.5796 1.8561 1.3690 3.1588 1.1881 1.0907 2.1676 1.0966 2.1928 1.8643 1.0696 5.2518 10.0726 5.0841 1.0618 12.8686 7.7511 12.7643 1.0705 1.0648 1.0849 1.1021 1.0864 1.0951 1.0854 1.0900 1.0881 1.0901 1.0942 1.0984 1.0607 1.0633 1.0931 1.0775 0.0010 0.0022 0.0053 0.0070 0.0079 0.0119 0.0187 0.0175 0.0521 0.0457 0.0668 0.0798 0.0481 0.0290 0.1292 0.1602 0.1975 0.2604 0.3777 0.2484 0.3836 0.4688 0.4867 0.6919 0.3051 0.5192 0.7162 0.6617 0.8110 0.6598 1.1374 1.1663 1.3990 0.5658 0.6726 0.5226 1.4468 0.5959 0.9692 1.0587 1.3943 2.0211 1.3686 1.4304 1.5774 1.6478 0.5511 1.6451 1.8883 0.7500 1.7757 2.0439 0.7947 2.1075 3.6621 0.8063 1.6993 2.3902 1.5774 1.9800 1.0475 1.1768 1.1317 2.2344 1.8106 1.8019 0.9115 1.7823 0.9905 1.5959 1.2414 1.3250 1.6011 1.8833 2.2987 1.6718 2.8852 2.3803 2.0237 1.6114 1.7699 2.1127 1.5809 3.6854 1.4986 1.4298 2.8633 1.4644 3.0606 2.7835 1.6837 8.3134 16.0724 8.2098 1.7372 22.6203 14.0004 25.1346 5.8184 5.8928 6.0450 6.2877 6.2154 6.3122 6.3065 6.4943 6.5358 6.5785 6.6458 6.7072 6.5084 7.5684 8.0734 8.3174 13.9461 0.8733 5.4502 6.0847 1.5868 2.2633 0.6518 16.7242 4.8581 6.6611 8.7335 7.1297 4.3292 13.1581 7.0688 2.9920 36.4718 0.4475 17.9904 15.0729 5.1329 11.3442 83.0097 51.4901 0.2587 0.8061 4.8214 6.3541 41.2112 23.9420 14.8558 21.2357 0.7839 32.2920 39.3913 50.7648 33.2704 45.0149 47.7546 1.1887 115.9330 12.4758 13.1192 3.2512 51.4012 19.0621 0.2124 45.8321 26.6749 9.3364 26.4857 43.1154 0.9662 7.2228 1.9607 2.1001 11.6157 6.2914 12.9556 23.9337 27.8990 99.2700 1.6637 76.2806 8.9634 2.6192 0.1683 37.5021 1.3923 24.3285 13.5993 23.4061 19.2067 91.2930 24.5903 135.2477 258.6701 83.4555 39.6925 70.5820 79.2018 34.0000 9.6633 314.8289 508.6402 3.2115 15.4025 3.5235 7.4118 369.0640 44.9497 3.1070 21.4999 1.6890 54.3933 639.1646 453.9878 1058.4370 28.0388 27.2411 53.8438 27.8783 2.6175 29.4581 9.0458 7.5086 2.9910 6.8409 25.4978 19.8407 280.8880 145.5475 164.9947 84.6006 0.07 -0.08 0.02 -0.09 -0.01 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