Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 368.30029999999977 -2 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;9;10;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0628,-.6982,1.0501;-2.6601,-3.3371,-.8893;2.0325,2.1271,-2.1596;5.5672,-.6606,.0024;4.4427,.4102,1.6712;-1.723,1.5647,1.5369;-4.3303,2.4972,-.1104;-5.1571,.4895,.5519;2.5876,1.0918,-.1138;-.5725,1.385,-.4701;1.5601,1.0615,.9281;2.3218,-1.286,-.1883;3.3163,-.1225,-.4001;.6989,1.9436,.0092;1.8564,1.8249,-1.0014;2.9736,-2.5717,.3311;1.5697,-1.6013,-1.4923;4.4727,-.0801,.5522;-1.6926,1.2418,.3506;-2.8931,.6272,-.3671;-2.8249,-.8795,-.2673;-4.2375,1.1584,.1015;-2.8696,-1.5671,.9608;-2.713,-1.6901,-1.3548;-2.7884,-2.9287,.7687;-.6838,1.0795,-1.4263;1.736,1.5117,1.9051;3.7123,-.1876,-1.4135;.2516,2.877,.351;2.9706,-2.5659,1.4211;2.4131,-3.4344,-.0291;4.0007,-2.6295,-.0291;1.4973,-2.6816,-1.6179;.5685,-1.1729,-1.4469;2.1103,-1.1729,-2.3363;-2.8314,.9212,-1.4149;-2.9566,-1.1013,1.9424;-2.6766,-1.1735,-2.3139;-2.8178,-3.5227,1.6822; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 25 11 12 24 25 15 18 18 19 22 22 11 13 15 14 19 26 14 27 13 16 17 18 28 15 29 30 31 32 33 34 35 20 21 22 36 23 24 25 37 38 39 1.8327 1.8612 1.7123 1.7124 1.2099 1.3554 1.2221 1.2298 1.3586 1.2231 1.4636 1.4448 1.3638 1.4691 1.396 1.01 1.5376 1.09 1.5452 1.5322 1.538 1.4986 1.09 1.5412 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5278 1.5115 1.5196 1.09 1.4082 1.361 1.3775 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 24 11 11 13 14 14 19 1 1 1 9 9 14 1 1 1 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 3 3 9 12 12 12 30 30 31 12 12 12 33 33 34 4 4 5 6 6 10 19 19 19 21 21 22 20 20 23 7 7 8 21 21 25 2 2 21 2 2 23 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 25 13 15 15 19 26 26 9 14 27 14 27 27 13 16 17 16 17 17 12 18 28 18 28 28 11 15 29 15 29 29 9 14 14 30 31 32 31 32 32 33 34 35 34 35 35 5 13 13 10 20 20 21 22 36 22 36 36 23 24 24 8 20 20 25 37 37 21 38 38 23 39 39 94.3237 91.8054 118.537 95.6263 126.3863 122.7935 121.2836 115.9229 104.9371 116.0176 112.376 87.4724 121.0797 112.8979 106.7836 109.0993 107.3428 113.8607 110.6635 108.8694 106.3244 103.8559 114.689 115.5204 108.4391 108.1877 117.4886 114.0017 94.1725 85.8157 122.2572 125.4344 132.7868 135.8745 90.9916 109.4711 109.4713 109.4711 109.4711 109.4713 109.4714 109.4711 109.4713 109.4713 109.4709 109.4714 109.4712 124.2681 110.6842 125.0476 124.056 122.6391 113.3031 109.544 114.1865 107.3739 111.5926 109.2563 104.6071 122.8791 123.0005 114.1203 123.0237 110.9036 125.9843 111.0487 125.3959 123.5554 110.9892 133.9481 115.0627 112.0365 133.1167 114.8469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 25 25 24 24 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 26 26 26 14 14 26 26 1 1 1 9 9 9 27 27 27 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 9 9 12 12 28 28 10 10 11 11 29 29 6 6 6 10 10 10 19 19 22 22 36 36 19 19 21 21 36 36 20 20 24 24 20 20 23 23 21 21 37 37 1 1 1 1 1 1 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 11 11 11 12 12 12 24 24 25 25 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 14 27 13 16 17 21 38 23 39 1 14 27 1 14 27 12 18 28 12 18 28 3 14 3 14 11 15 29 11 15 29 6 20 6 20 10 15 29 10 15 29 10 15 29 9 18 28 9 18 28 9 18 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 5 4 5 4 5 3 9 3 9 3 9 21 22 36 21 22 36 23 24 23 24 23 24 7 8 7 8 7 8 25 37 25 37 2 38 2 38 2 39 2 39 3.7433 98.2988 -129.6982 13.4402 136.9143 -105.2663 -0.0158 179.9841 -0.0002 179.9998 -23.2191 -139.4924 105.158 113.8441 -2.4292 -117.7788 33.9622 -88.3564 153.7895 -88.6766 149.0047 31.1506 -171.4418 2.4215 -39.4603 134.403 73.5817 171.7245 -56.2998 -106.4183 -8.2755 123.7002 0.0011 -179.5237 -179.999 0.4762 11.686 -103.2553 126.8603 117.0861 2.1448 -127.7396 -120.0742 124.9845 -4.8999 -26.8717 87.7324 -150.6821 -147.3432 -32.7391 88.8464 89.648 -155.7479 -34.1623 -29.1668 90.8331 -149.1668 89.9963 -150.0038 -30.0036 -146.0207 -26.0208 93.9794 -105.82 14.1797 134.1798 138.0068 -101.9935 18.0066 12.1488 132.1485 -107.8514 -147.1414 32.7448 96.8467 -83.2671 -24.8739 155.0124 52.9334 -120.5966 171.23 -2.3 -61.5598 124.9101 -91.3513 34.6296 150.1098 88.1811 -145.8379 -30.3577 62.1335 -117.7646 -65.316 114.7859 179.498 -0.4001 60.8066 -122.5455 -174.2926 2.3553 -56.2792 120.3687 -179.9348 0.0654 -0.0284 179.9717 179.9344 -0.0655 0.0281 -179.9718 0.0157 -179.9844 -179.9845 0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 83 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00244 0.00293 0.00336 0.00341 0.00427 0.00496 0.00609 0.00811 0.01182 0.01594 0.01677 0.01924 0.02051 0.02175 0.02280 0.02978 0.03200 0.03489 0.03694 0.04165 0.04408 0.04545 0.04597 0.04783 0.04896 0.05289 0.05391 0.05487 0.05561 0.05624 0.05834 0.06151 0.06346 0.06623 0.06886 0.07237 0.07610 0.08209 0.08393 0.08692 0.09275 0.10322 0.12267 0.13476 0.14930 0.15238 0.15846 0.15917 0.15965 0.16007 0.16054 0.16162 0.16262 0.16326 0.17832 0.18936 0.19909 0.20491 0.20784 0.21869 0.22652 0.22897 0.23122 0.23388 0.23803 0.24590 0.24871 0.25460 0.26378 0.26967 0.27603 0.28208 0.28689 0.29142 0.29748 0.30322 0.30817 0.32299 0.32944 0.33568 0.34086 0.34389 0.34715 0.34776 0.34802 0.34814 0.34822 0.34837 0.34855 0.34874 0.34895 0.35022 0.35044 0.35130 0.35198 0.37921 0.40089 0.42857 0.44030 0.46114 0.46937 0.48966 0.51865 0.54200 0.57328 0.69416 0.86808 0.92071 0.93704 0.99320 -1.25089659e-12 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 A70 A71 A72 A73 A74 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 3.49517 3.58303 3.29173 3.29270 2.29745 2.37503 2.37788 2.33211 2.39613 2.35476 2.75942 2.75358 2.61285 2.69391 2.57460 1.94835 2.96426 2.05672 2.98552 2.89712 2.90542 2.95449 2.06540 2.94544 2.06585 2.06240 2.06809 2.06748 2.06766 2.06540 2.07270 2.91506 2.84166 3.00615 2.07512 2.71750 2.58573 2.57619 2.04692 2.04435 2.04322 1.64457 1.58959 2.04792 1.64834 2.27583 2.13443 2.13530 1.98134 1.82865 2.08011 1.91233 1.54340 2.00484 2.05313 1.83776 1.89567 1.90273 1.97803 1.92601 1.92053 1.84611 1.95097 1.88844 1.98359 1.89515 1.89663 2.10210 2.06215 1.88741 1.46154 1.95553 1.96790 2.30739 2.37524 1.60007 1.94071 1.93096 1.91317 1.89691 1.89001 1.89092 1.93775 1.95206 1.91442 1.88686 1.88418 1.88654 2.24539 2.00595 2.03154 2.15544 2.14484 1.98211 1.94891 1.97329 1.83250 1.98676 1.89466 1.81395 2.17383 2.16223 1.94707 2.22624 2.00595 2.05040 1.98279 2.14796 2.15241 1.96126 2.08927 2.23265 1.94406 2.09415 2.24497 0.15483 1.84072 -2.00472 0.19676 2.32075 -1.86974 -0.00318 3.13864 0.00368 3.14060 -0.54140 -2.63258 1.55766 1.91122 -0.17996 -2.27291 0.70641 -1.46096 2.73446 -1.45202 2.66379 0.57602 -2.93035 0.18113 -0.62411 2.48737 2.38962 -2.15088 0.11040 -1.03906 0.70362 2.96490 -0.07653 3.10687 -2.95416 0.22924 0.38698 -1.69142 2.63621 2.23833 0.15993 -1.79562 -1.99547 2.20932 0.25376 -0.49559 1.65121 -2.51907 -2.56517 -0.41836 1.69453 1.55522 -2.58116 -0.46826 -0.99093 1.11877 -3.08016 1.04489 -3.12859 -1.04434 -3.07251 -0.96281 1.12144 -1.00190 1.10738 -3.08285 -3.01219 -0.90291 1.19005 1.07536 -3.09854 -1.00558 -2.58387 0.58179 1.61114 -1.50640 -0.50093 2.66472 0.82350 -2.28593 2.94043 -0.16899 -1.40002 1.77374 0.13259 2.40005 -1.91720 -3.05052 -0.78306 1.18288 1.13839 -2.01533 -1.12204 2.00742 -3.13282 -0.00337 0.96083 -2.21498 -3.07424 0.03314 -1.01639 2.09098 3.13171 -0.00314 0.00095 -3.13391 -3.12895 0.01238 0.00189 -3.13996 -0.00333 -3.13974 3.13150 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 3.49517 3.58303 3.29173 3.29270 2.29745 2.37503 2.37788 2.33211 2.39613 2.35476 2.75942 2.75357 2.61285 2.69391 2.57460 1.94835 2.96426 2.05672 2.98552 2.89712 2.90542 2.95449 2.06540 2.94544 2.06585 2.06240 2.06809 2.06748 2.06766 2.06540 2.07270 2.91505 2.84166 3.00615 2.07512 2.71750 2.58573 2.57619 2.04692 2.04435 2.04322 1.64457 1.58959 2.04792 1.64834 2.27583 2.13443 2.13530 1.98134 1.82865 2.08011 1.91233 1.54340 2.00484 2.05313 1.83776 1.89567 1.90273 1.97803 1.92601 1.92053 1.84611 1.95097 1.88844 1.98359 1.89515 1.89663 2.10211 2.06215 1.88741 1.46154 1.95553 1.96790 2.30739 2.37524 1.60007 1.94071 1.93096 1.91317 1.89691 1.89001 1.89092 1.93775 1.95206 1.91442 1.88686 1.88418 1.88654 2.24539 2.00595 2.03154 2.15544 2.14484 1.98211 1.94891 1.97329 1.83250 1.98676 1.89466 1.81395 2.17383 2.16223 1.94707 2.22624 2.00595 2.05040 1.98279 2.14796 2.15241 1.96126 2.08927 2.23265 1.94406 2.09415 2.24497 0.15484 1.84072 -2.00471 0.19676 2.32074 -1.86974 -0.00318 3.13864 0.00368 3.14060 -0.54140 -2.63258 1.55765 1.91122 -0.17996 -2.27291 0.70641 -1.46096 2.73446 -1.45202 2.66379 0.57602 -2.93035 0.18113 -0.62411 2.48737 2.38960 -2.15091 0.11037 -1.03908 0.70360 2.96488 -0.07653 3.10687 -2.95416 0.22924 0.38698 -1.69142 2.63622 2.23833 0.15993 -1.79562 -1.99547 2.20932 0.25376 -0.49559 1.65122 -2.51907 -2.56517 -0.41836 1.69454 1.55522 -2.58116 -0.46826 -0.99093 1.11877 -3.08016 1.04489 -3.12860 -1.04434 -3.07251 -0.96281 1.12144 -1.00190 1.10738 -3.08284 -3.01219 -0.90291 1.19005 1.07536 -3.09854 -1.00558 -2.58387 0.58178 1.61114 -1.50640 -0.50093 2.66472 0.82349 -2.28593 2.94043 -0.16900 -1.40002 1.77374 0.13258 2.40004 -1.91721 -3.05053 -0.78307 1.18286 1.13839 -2.01534 -1.12204 2.00742 -3.13283 -0.00337 0.96085 -2.21496 -3.07422 0.03315 -1.01637 2.09100 3.13171 -0.00314 0.00095 -3.13391 -3.12895 0.01238 0.00189 -3.13996 -0.00333 -3.13974 3.13150 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000132 0.000030 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.474767e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 25 11 12 24 25 15 18 18 19 22 22 11 13 15 14 19 26 14 27 13 16 17 18 28 15 29 30 31 32 33 34 35 20 21 22 36 23 24 25 37 38 39 1.8496 1.8961 1.7419 1.7424 1.2158 1.2568 1.2583 1.2341 1.268 1.2461 1.4602 1.4571 1.3827 1.4256 1.3624 1.031 1.5686 1.0884 1.5799 1.5331 1.5375 1.5635 1.093 1.5587 1.0932 1.0914 1.0944 1.0941 1.0942 1.093 1.0968 1.5426 1.5037 1.5908 1.0981 1.438 1.3683 1.3633 1.0832 1.0818 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 24 11 11 13 14 14 19 1 1 1 9 9 14 1 1 1 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 3 3 9 12 12 12 30 30 31 12 12 12 33 33 34 4 4 5 6 6 10 19 19 19 21 21 22 20 20 23 7 7 8 21 21 25 2 2 21 2 2 23 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 25 13 15 15 19 26 26 9 14 27 14 27 27 13 16 17 16 17 17 12 18 28 18 28 28 11 15 29 15 29 29 9 14 14 30 31 32 31 32 32 33 34 35 34 35 35 5 13 13 10 20 20 21 22 36 22 36 36 23 24 24 8 20 20 25 37 37 21 38 38 23 39 39 94.227 91.0771 117.3372 94.4429 130.3954 122.2941 122.3439 113.5224 104.7739 119.1814 109.5686 88.4306 114.8687 117.6359 105.296 108.6138 109.0187 113.333 110.3521 110.0384 105.7741 111.7824 108.1995 113.6516 108.5844 108.6691 120.4417 118.1524 108.1407 83.7401 112.0438 112.7522 132.2038 136.0912 91.6773 111.1946 110.6356 109.6164 108.6852 108.2893 108.3416 111.0246 111.8449 109.6881 108.109 107.9556 108.0908 128.6514 114.9325 116.3988 123.4978 122.8901 113.5664 111.6645 113.0614 104.9943 113.8329 108.556 103.9319 124.5514 123.8869 111.5587 127.5542 114.9326 117.4791 113.6057 123.069 123.3241 112.3718 119.7065 127.9217 111.3863 119.986 128.6271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 25 25 24 24 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 26 26 26 14 14 26 26 1 1 1 9 9 9 27 27 27 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 9 9 12 12 28 28 10 10 11 11 29 29 6 6 6 10 10 10 19 19 22 22 36 36 19 19 21 21 36 36 20 20 24 24 20 20 23 23 21 21 37 1 1 1 1 1 1 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 11 11 11 12 12 12 24 24 25 25 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 14 27 13 16 17 21 38 23 39 1 14 27 1 14 27 12 18 28 12 18 28 3 14 3 14 11 15 29 11 15 29 6 20 6 20 10 15 29 10 15 29 10 15 29 9 18 28 9 18 28 9 18 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 5 4 5 4 5 3 9 3 9 3 9 21 22 36 21 22 36 23 24 23 24 23 24 7 8 7 8 7 8 25 37 25 37 2 38 2 38 2 39 2 8.8713 105.4655 -114.8617 11.2738 132.969 -107.128 -0.1824 179.831 0.2109 179.9432 -31.0199 -150.8356 89.2471 109.5049 -10.3108 -130.2281 40.4746 -83.7066 156.6732 -83.1948 152.624 33.0038 -167.8967 10.3779 -35.7588 142.5158 136.9152 -123.2366 6.3252 -59.5335 40.3147 169.8764 -4.3849 178.0106 -169.261 13.1345 22.1723 -96.911 151.044 128.2466 9.1633 -102.8817 -114.3321 126.5846 14.5396 -28.3953 94.6076 -144.3323 -146.9733 -23.9704 97.0897 89.1074 -147.8897 -26.8296 -56.7759 64.101 -176.4802 59.8679 -179.2553 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.45648 -0.43955 -0.42957 -0.42111 -0.42077 -0.40654 -0.40264 -0.39898 -0.39354 -0.38734 -0.38578 -0.37780 -0.37774 -0.37087 -0.36833 -0.36504 -0.36395 -0.35923 -0.35322 -0.34783 -0.34137 -0.33802 -0.33290 -0.33014 -0.30424 -0.27771 -0.25615 -0.25173 -0.24591 -0.24060 -0.23417 -0.22897 -0.22299 -0.21654 -0.21054 -0.20889 -0.20200 -0.19872 -0.00021 0.00752 0.01896 0.03162 0.04000 0.06292 0.07284 0.08049 0.08187 0.10477 0.10807 0.12089 0.13115 0.14168 0.14724 0.14770 0.15757 0.16344 0.16794 0.17311 0.18089 0.18767 0.18914 0.19042 0.19769 0.20643 0.22143 0.22718 0.23784 0.24666 0.26512 0.26711 0.28056 0.28387 0.29332 0.30038 0.30895 0.32019 0.32856 0.33442 0.33763 0.35617 0.36886 0.36935 0.37367 0.38221 0.40086 0.40517 0.41373 0.42912 0.43311 0.43731 0.45395 0.46237 0.46614 0.49969 0.51496 0.52237 0.52787 0.52981 0.54384 0.54809 0.55219 0.55751 0.56646 0.56938 0.58251 0.58778 0.59394 0.60178 0.60432 0.61477 0.62152 0.63398 0.64713 0.65598 0.66062 0.67029 0.67799 0.68604 0.69540 0.69970 0.70564 0.71469 0.72263 0.73383 0.74029 0.75199 0.76243 0.76802 0.78106 0.78590 0.79481 0.79978 0.80818 0.80977 0.81216 0.82291 0.82878 0.83946 0.84099 0.84380 0.84558 0.84876 0.85392 0.85894 0.86662 0.86913 0.87641 0.88656 0.89032 0.89588 0.90299 0.91321 0.91466 0.92127 0.93228 0.94211 0.94621 0.95335 0.95875 0.96248 0.97240 0.97656 0.97935 0.99543 1.00208 1.00540 1.01904 1.02291 1.02835 1.05247 1.05878 1.06497 1.06961 1.07947 1.09889 1.10781 1.10972 1.11726 1.12787 1.13681 1.14283 1.15574 1.16274 1.16742 1.18575 1.20263 1.21636 1.23054 1.24481 1.25100 1.27972 1.31186 1.32144 1.33498 1.34519 1.35367 1.36292 1.37395 1.39117 1.40799 1.41363 1.43940 1.45513 1.47092 1.47402 1.48750 1.49245 1.50410 1.53248 1.55120 1.56962 1.58112 1.61241 1.61575 1.63379 1.64244 1.65386 1.67296 1.68549 1.70180 1.70994 1.72206 1.72501 1.73126 1.73503 1.75694 1.77405 1.78128 1.79005 1.79538 1.80047 1.80853 1.82427 1.83285 1.84047 1.84951 1.85410 1.86149 1.86506 1.87768 1.87981 1.88890 1.89459 1.90135 1.90751 1.91095 1.92136 1.92764 1.94088 1.94443 1.94786 1.96078 1.96516 1.96865 1.98674 2.00105 2.00761 2.01047 2.02353 2.03018 2.04602 2.05590 2.05802 2.06533 2.07684 2.09410 2.09782 2.10343 2.11928 2.12806 2.13767 2.14742 2.15183 2.15729 2.16701 2.17184 2.18030 2.18904 2.21729 2.22246 2.24846 2.25086 2.25529 2.26466 2.28352 2.29211 2.32383 2.32467 2.37199 2.37868 2.38585 2.39658 2.41147 2.42783 2.44564 2.45128 2.46787 2.47180 2.47513 2.48849 2.49974 2.50648 2.52471 2.53933 2.55734 2.56074 2.56722 2.57569 2.59051 2.59338 2.60117 2.61481 2.63204 2.64472 2.64922 2.65373 2.67669 2.68984 2.70891 2.71912 2.73041 2.74250 2.75009 2.75595 2.75796 2.77378 2.79184 2.80153 2.82575 2.82736 2.84784 2.86929 2.88532 2.89541 2.90169 2.90486 2.92278 2.93102 2.93329 2.97237 2.98216 2.98750 2.99063 3.03491 3.05072 3.07474 3.09296 3.14849 3.16529 3.17990 3.20237 3.22133 3.23192 3.24808 3.26410 3.34498 3.39807 3.41740 3.43418 3.43740 3.44288 3.47164 3.48262 3.50834 3.55123 3.65743 3.93985 3.96680 3.97215 3.98086 4.10960 4.15024 4.17757 4.19000 4.20875 4.26603 4.31007 4.33268 4.38778 4.41281 4.44543 4.45636 4.49280 4.54864 4.56256 4.59439 4.66565 4.72759 4.76404 4.81533 4.93680 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 S S O O O O O O N N 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 0.003331 0.192129 -0.540988 -0.662832 -0.650108 -0.578050 -0.641186 -0.617875 -0.415910 -0.516133 -0.047159 -0.116176 -0.001693 -0.034046 0.569756 -0.300822 -0.301115 0.533199 0.571232 -0.343756 0.198364 0.545414 -0.041743 -0.370941 -0.331845 0.296170 0.145118 0.110355 0.148645 0.118628 0.107343 0.116860 0.113437 0.114141 0.113540 0.138853 0.097542 0.136968 0.141355 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9772 -1.8903 -0.0669 8.1983 -339.6872 -170.4481 -195.3386 -12.5917 -42.6238 2.6910 -104.5292 64.7099 39.8194 -12.5917 -42.6238 2.6910 -397.8127 158.5253 -49.3779 -11.2942 54.7608 -116.6291 91.8815 73.5345 -14.6887 -6.8436 -20242.7536 -1368.4859 -1856.3590 -1376.2912 -497.7389 -542.8915 18.5860 417.6815 35.1320 -2736.5765 -3225.8732 -501.7622 132.5392 175.7239 -224.2889 0 -1937.5643367 3.967E-9 4.074E-6 -77.7149159,48.1101897,29.6047261,-9.3616265,-31.6897314,2.0006759 C01 [X(C15H14N2O6S2)] -3.8860231 -2.1377668 0.381102 -0.000001687 -0.000001982 -0.000004005 -0.000002114 0.000003279 -0.000007070 0.000003211 -0.000001327 0.000009294 0.000001180 -0.000008764 0.000006502 -0.000000810 -0.000012123 0.000001850 -0.000000598 -0.000004377 -0.000000336 0.000000403 0.000008819 -0.000001470 0.000001319 0.000011395 -0.000000286 0.000000780 -0.000005552 0.000004151 -0.000000295 -0.000000689 -0.000000643 -0.000000877 -0.000006054 -0.000000288 0.000000124 -0.000000573 0.000000501 0.000001042 -0.000004354 0.000004508 0.000000039 -0.000004400 0.000001616 0.000001711 -0.000003216 0.000005684 -0.000000646 -0.000000943 -0.000001522 0.000001311 0.000004419 0.000002110 0.000000537 -0.000008962 0.000004143 -0.000000612 -0.000000861 -0.000001325 -0.000000902 0.000003637 -0.000003640 -0.000000920 0.000003417 -0.000003939 0.000000527 0.000008351 -0.000001563 0.000000424 0.000003394 -0.000000142 -0.000002448 0.000003457 -0.000007862 -0.000000147 0.000003207 -0.000001158 -0.000000052 0.000002713 -0.000001090 -0.000001755 -0.000009679 -0.000001585 0.000002421 -0.000002753 0.000007641 -0.000000110 -0.000007406 0.000002187 -0.000001586 -0.000004407 -0.000002880 -0.000001304 0.000001781 -0.000004198 0.000000347 -0.000000400 0.000001109 0.000000621 0.000007055 -0.000000665 0.000001920 0.000004747 0.000003753 0.000002306 0.000005306 0.000004609 -0.000002083 0.000003782 -0.000007051 0.000001626 0.000003422 0.000003344 -0.000003636 0.000003504 -0.000011252 0.000000735 0.000003137 0.000000971 368.30029999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;9;10;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2868,-1.7916,-.3042;-6.6394,-1.619,1.3647;1.0446,2.3233,-.0704;6.0457,.8791,.3804;4.8351,-.3534,1.848;-2.1404,-.1549,2.034;-1.6249,-.5718,-2.0981;-3.7914,.055,-2.0868;2.5092,.6249,.7163;-.6025,-.4342,.3631;1.8855,-.642,1.088;3.4939,-.5886,-1.1353;3.7285,.5626,-.079;.4996,.0927,1.098;1.3095,1.2662,.4686;4.7738,-1.3512,-1.4966;2.8412,-.0226,-2.4071;4.9933,.3461,.8141;-1.8632,-.4837,.8773;-2.909,-1.0469,-.107;-4.3011,-.9657,.4557;-2.7722,-.4451,-1.5732;-4.9948,.261,.742;-5.0713,-2.0586,.7465;-6.2519,.0748,1.2355;-.5687,-.573,-.6579;2.2379,-1.0679,2.0256;3.8359,1.5096,-.614;.1584,.3112,2.1133;5.2156,-1.8203,-.6157;4.5638,-2.1275,-2.2389;5.5068,-.6586,-1.9208;2.5543,-.8261,-3.092;1.9479,.5645,-2.179;3.5527,.6288,-2.9291;-2.6427,-2.1051,-.2296;-4.5601,1.2388,.5744;-4.8126,-3.1031,.6348;-6.9792,.8194,1.5283; Gaussian 16 GINC-MILES GMALLOCI remark line goes here 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 0 368.30029999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;9;10;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2868,-1.7916,-.3042;-6.6394,-1.619,1.3647;1.0446,2.3233,-.0704;6.0457,.8791,.3804;4.8351,-.3534,1.848;-2.1404,-.1549,2.034;-1.6249,-.5718,-2.0981;-3.7914,.055,-2.0868;2.5092,.6249,.7163;-.6025,-.4342,.3631;1.8855,-.642,1.088;3.4939,-.5886,-1.1353;3.7285,.5626,-.079;.4996,.0926,1.098;1.3095,1.2662,.4686;4.7738,-1.3512,-1.4966;2.8412,-.0226,-2.4071;4.9933,.3461,.8141;-1.8632,-.4837,.8773;-2.909,-1.0469,-.107;-4.3011,-.9657,.4557;-2.7722,-.4451,-1.5732;-4.9948,.261,.742;-5.0713,-2.0586,.7465;-6.2519,.0748,1.2355;-.5687,-.573,-.6579;2.2379,-1.0679,2.0256;3.8359,1.5096,-.614;.1584,.3112,2.1133;5.2156,-1.8203,-.6157;4.5638,-2.1275,-2.2389;5.5068,-.6586,-1.9208;2.5543,-.8261,-3.092;1.9479,.5645,-2.179;3.5527,.6288,-2.9291;-2.6427,-2.1051,-.2296;-4.5601,1.2388,.5744;-4.8126,-3.1031,.6348;-6.9792,.8194,1.5283; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -2 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 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 25 11 12 24 25 15 18 18 19 22 22 11 13 15 14 19 26 14 27 13 16 17 18 28 15 29 30 31 32 33 34 35 20 21 22 36 23 24 25 37 38 39 1.8496 1.8961 1.7419 1.7424 1.2158 1.2568 1.2583 1.2341 1.268 1.2461 1.4602 1.4571 1.3827 1.4256 1.3624 1.031 1.5686 1.0884 1.5799 1.5331 1.5375 1.5635 1.093 1.5587 1.0932 1.0914 1.0944 1.0941 1.0942 1.093 1.0968 1.5426 1.5037 1.5908 1.0981 1.438 1.3683 1.3633 1.0832 1.0818 1.0812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 24 11 11 13 14 14 19 1 1 1 9 9 14 1 1 1 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 3 3 9 12 12 12 30 30 31 12 12 12 33 33 34 4 4 5 6 6 10 19 19 19 21 21 22 20 20 23 7 7 8 21 21 25 2 2 21 2 2 23 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 25 13 15 15 19 26 26 9 14 27 14 27 27 13 16 17 16 17 17 12 18 28 18 28 28 11 15 29 15 29 29 9 14 14 30 31 32 31 32 32 33 34 35 34 35 35 5 13 13 10 20 20 21 22 36 22 36 36 23 24 24 8 20 20 25 37 37 21 38 38 23 39 39 94.227 91.0771 117.3372 94.4429 130.3954 122.2941 122.3439 113.5224 104.7739 119.1814 109.5686 88.4306 114.8687 117.6359 105.296 108.6138 109.0187 113.333 110.3521 110.0384 105.7741 111.7824 108.1995 113.6516 108.5844 108.6691 120.4417 118.1524 108.1407 83.7401 112.0438 112.7522 132.2038 136.0912 91.6773 111.1946 110.6356 109.6164 108.6852 108.2893 108.3416 111.0246 111.8449 109.6881 108.109 107.9556 108.0908 128.6514 114.9325 116.3988 123.4978 122.8901 113.5664 111.6645 113.0614 104.9943 113.8329 108.556 103.9319 124.5514 123.8869 111.5587 127.5542 114.9326 117.4791 113.6057 123.069 123.3241 112.3718 119.7065 127.9217 111.3863 119.986 128.6271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 11 11 11 25 25 24 24 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 26 26 26 14 14 26 26 1 1 1 9 9 9 27 27 27 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 9 9 12 12 28 28 10 10 11 11 29 29 6 6 6 10 10 10 19 19 22 22 36 36 19 19 21 21 36 36 20 20 24 24 20 20 23 23 21 21 37 37 1 1 1 1 1 1 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 11 11 11 12 12 12 24 24 25 25 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 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-23.9704 97.0897 89.1074 -147.8897 -26.8296 -56.7759 64.101 -176.4802 59.8679 -179.2553 -59.8364 -176.0418 -55.165 64.2539 -57.4049 63.448 -176.634 -172.586 -51.733 68.1849 61.6136 -177.5335 -57.6155 -148.0446 33.3339 92.3115 -86.3101 -28.7012 152.6773 47.1829 -130.9741 168.4744 -9.6826 -80.2151 101.628 7.5969 137.5129 -109.8473 -174.782 -44.866 67.7738 65.2251 -115.4701 -64.288 115.0167 -179.4976 -0.1929 55.0516 -126.909 -176.1409 1.8985 -58.2349 119.8045 179.4338 -0.1801 0.0543 -179.5595 -179.2759 0.7094 0.1084 -179.9062 -0.1907 -179.894 179.422 -0.2813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00159 0.00181 0.00246 0.00279 0.00326 0.00351 0.00422 0.00548 0.00641 0.01075 0.01231 0.01339 0.01384 0.01414 0.01590 0.02274 0.02375 0.03177 0.03456 0.03598 0.03637 0.03912 0.04123 0.04189 0.04507 0.04540 0.04604 0.04636 0.04712 0.04747 0.04868 0.04914 0.05081 0.05599 0.05732 0.06181 0.06241 0.06456 0.07623 0.07683 0.07935 0.08413 0.09428 0.09612 0.09833 0.10161 0.10893 0.12041 0.12198 0.12433 0.12654 0.13489 0.13989 0.14681 0.14792 0.15387 0.15545 0.15563 0.16203 0.16623 0.17220 0.17289 0.18429 0.18799 0.18933 0.19607 0.20253 0.20479 0.20685 0.21058 0.22501 0.23281 0.23697 0.25020 0.25667 0.26512 0.26755 0.27400 0.29616 0.30310 0.30766 0.32437 0.32932 0.33361 0.33484 0.33832 0.33881 0.34066 0.34134 0.34171 0.34237 0.34580 0.34672 0.35024 0.35269 0.36914 0.37203 0.37393 0.37645 0.39512 0.39760 0.46824 0.47356 0.51287 0.55561 0.58163 0.68196 0.75622 0.76596 0.78597 0.83408 Angle between quadratic step and forces= 79.15 degrees. 1 2 0.00001147 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 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 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 3.49517 3.58303 3.29173 3.29270 2.29745 2.37503 2.37788 2.33211 2.39613 2.35476 2.75942 2.75358 2.61285 2.69391 2.57460 1.94835 2.96426 2.05672 2.98552 2.89712 2.90542 2.95449 2.06540 2.94544 2.06585 2.06240 2.06809 2.06748 2.06766 2.06540 2.07270 2.91506 2.84166 3.00615 2.07512 2.71750 2.58573 2.57619 2.04692 2.04435 2.04322 1.64457 1.58959 2.04792 1.64834 2.27583 2.13443 2.13530 1.98134 1.82865 2.08011 1.91233 1.54340 2.00484 2.05313 1.83776 1.89567 1.90273 1.97803 1.92601 1.92053 1.84611 1.95097 1.88844 1.98359 1.89515 1.89663 2.10210 2.06215 1.88741 1.46154 1.95553 1.96790 2.30739 2.37524 1.60007 1.94071 1.93096 1.91317 1.89691 1.89001 1.89092 1.93775 1.95206 1.91442 1.88686 1.88418 1.88654 2.24539 2.00595 2.03154 2.15544 2.14484 1.98211 1.94891 1.97329 1.83250 1.98676 1.89466 1.81395 2.17383 2.16223 1.94707 2.22624 2.00595 2.05040 1.98279 2.14796 2.15241 1.96126 2.08927 2.23265 1.94406 2.09415 2.24497 0.15483 1.84072 -2.00472 0.19676 2.32075 -1.86974 -0.00318 3.13864 0.00368 3.14060 -0.54140 -2.63258 1.55766 1.91122 -0.17996 -2.27291 0.70641 -1.46096 2.73446 -1.45202 2.66379 0.57602 -2.93035 0.18113 -0.62411 2.48737 2.38962 -2.15088 0.11040 -1.03906 0.70362 2.96490 -0.07653 3.10687 -2.95416 0.22924 0.38698 -1.69142 2.63621 2.23833 0.15993 -1.79562 -1.99547 2.20932 0.25376 -0.49559 1.65121 -2.51907 -2.56517 -0.41836 1.69453 1.55522 -2.58116 -0.46826 -0.99093 1.11877 -3.08016 1.04489 -3.12859 -1.04434 -3.07251 -0.96281 1.12144 -1.00190 1.10738 -3.08285 -3.01219 -0.90291 1.19005 1.07536 -3.09854 -1.00558 -2.58387 0.58179 1.61114 -1.50640 -0.50093 2.66472 0.82350 -2.28593 2.94043 -0.16899 -1.40002 1.77374 0.13259 2.40005 -1.91720 -3.05052 -0.78306 1.18288 1.13839 -2.01533 -1.12204 2.00742 -3.13282 -0.00337 0.96083 -2.21498 -3.07424 0.03314 -1.01639 2.09098 3.13171 -0.00314 0.00095 -3.13391 -3.12895 0.01238 0.00189 -3.13996 -0.00333 -3.13974 3.13150 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 -0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00001 0.00001 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 3.49517 3.58303 3.29173 3.29270 2.29745 2.37503 2.37788 2.33211 2.39613 2.35476 2.75942 2.75358 2.61286 2.69391 2.57460 1.94835 2.96426 2.05672 2.98552 2.89712 2.90542 2.95449 2.06540 2.94544 2.06585 2.06240 2.06809 2.06748 2.06766 2.06540 2.07270 2.91506 2.84166 3.00615 2.07512 2.71750 2.58573 2.57619 2.04692 2.04435 2.04322 1.64457 1.58959 2.04792 1.64834 2.27583 2.13443 2.13530 1.98134 1.82865 2.08011 1.91233 1.54340 2.00484 2.05313 1.83776 1.89567 1.90273 1.97803 1.92601 1.92053 1.84611 1.95097 1.88844 1.98360 1.89515 1.89663 2.10210 2.06215 1.88741 1.46154 1.95553 1.96790 2.30739 2.37524 1.60007 1.94071 1.93096 1.91317 1.89691 1.89001 1.89092 1.93775 1.95206 1.91442 1.88686 1.88418 1.88654 2.24539 2.00595 2.03154 2.15544 2.14484 1.98211 1.94891 1.97329 1.83250 1.98676 1.89466 1.81395 2.17383 2.16223 1.94707 2.22624 2.00595 2.05040 1.98279 2.14796 2.15241 1.96126 2.08927 2.23265 1.94406 2.09415 2.24497 0.15483 1.84072 -2.00472 0.19676 2.32075 -1.86974 -0.00318 3.13864 0.00368 3.14060 -0.54140 -2.63258 1.55766 1.91122 -0.17996 -2.27291 0.70641 -1.46096 2.73446 -1.45202 2.66379 0.57602 -2.93035 0.18113 -0.62411 2.48737 2.38961 -2.15089 0.11039 -1.03907 0.70361 2.96489 -0.07653 3.10687 -2.95416 0.22924 0.38698 -1.69142 2.63621 2.23833 0.15993 -1.79562 -1.99547 2.20932 0.25376 -0.49559 1.65121 -2.51907 -2.56517 -0.41836 1.69454 1.55522 -2.58116 -0.46826 -0.99093 1.11877 -3.08016 1.04489 -3.12859 -1.04434 -3.07251 -0.96281 1.12144 -1.00190 1.10738 -3.08285 -3.01219 -0.90291 1.19005 1.07536 -3.09854 -1.00558 -2.58387 0.58178 1.61114 -1.50640 -0.50093 2.66472 0.82350 -2.28593 2.94043 -0.16899 -1.40002 1.77374 0.13259 2.40005 -1.91720 -3.05052 -0.78306 1.18287 1.13839 -2.01534 -1.12204 2.00742 -3.13283 -0.00337 0.96084 -2.21497 -3.07423 0.03314 -1.01638 2.09099 3.13171 -0.00314 0.00095 -3.13391 -3.12895 0.01238 0.00189 -3.13996 -0.00333 -3.13974 3.13150 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000056 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.609444e-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 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 25 11 12 24 25 15 18 18 19 22 22 11 13 15 14 19 26 14 27 13 16 17 18 28 15 29 30 31 32 33 34 35 20 21 22 36 23 24 25 37 38 39 1.8496 1.8961 1.7419 1.7424 1.2158 1.2568 1.2583 1.2341 1.268 1.2461 1.4602 1.4571 1.3827 1.4256 1.3624 1.031 1.5686 1.0884 1.5799 1.5331 1.5375 1.5635 1.093 1.5587 1.0932 1.0914 1.0944 1.0941 1.0942 1.093 1.0968 1.5426 1.5037 1.5908 1.0981 1.438 1.3683 1.3633 1.0832 1.0818 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 24 11 11 13 14 14 19 1 1 1 9 9 14 1 1 1 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 3 3 9 12 12 12 30 30 31 12 12 12 33 33 34 4 4 5 6 6 10 19 19 19 21 21 22 20 20 23 7 7 8 21 21 25 2 2 21 2 2 23 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 25 13 15 15 19 26 26 9 14 27 14 27 27 13 16 17 16 17 17 12 18 28 18 28 28 11 15 29 15 29 29 9 14 14 30 31 32 31 32 32 33 34 35 34 35 35 5 13 13 10 20 20 21 22 36 22 36 36 23 24 24 8 20 20 25 37 37 21 38 38 23 39 39 94.227 91.0771 117.3372 94.4429 130.3954 122.2941 122.3439 113.5224 104.7739 119.1814 109.5686 88.4306 114.8687 117.6359 105.296 108.6138 109.0187 113.333 110.3521 110.0384 105.7741 111.7824 108.1995 113.6516 108.5844 108.6691 120.4417 118.1524 108.1407 83.7401 112.0438 112.7522 132.2038 136.0912 91.6773 111.1946 110.6356 109.6164 108.6852 108.2893 108.3416 111.0246 111.8449 109.6881 108.109 107.9556 108.0908 128.6514 114.9325 116.3988 123.4978 122.8901 113.5664 111.6645 113.0614 104.9943 113.8329 108.556 103.9319 124.5514 123.8869 111.5587 127.5542 114.9326 117.4791 113.6057 123.069 123.3241 112.3718 119.7065 127.9217 111.3863 119.986 128.6271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 25 25 24 24 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 26 26 26 14 14 26 26 1 1 1 9 9 9 27 27 27 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 9 9 12 12 28 28 10 10 11 11 29 29 6 6 6 10 10 10 19 19 22 22 36 36 19 19 21 21 36 36 20 20 24 24 20 20 23 23 21 21 37 1 1 1 1 1 1 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 11 11 11 12 12 12 24 24 25 25 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 14 27 13 16 17 21 38 23 39 1 14 27 1 14 27 12 18 28 12 18 28 3 14 3 14 11 15 29 11 15 29 6 20 6 20 10 15 29 10 15 29 10 15 29 9 18 28 9 18 28 9 18 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 5 4 5 4 5 3 9 3 9 3 9 21 22 36 21 22 36 23 24 23 24 23 24 7 8 7 8 7 8 25 37 25 37 2 38 2 38 2 39 2 8.8713 105.4655 -114.8617 11.2738 132.969 -107.128 -0.1824 179.831 0.2109 179.9432 -31.0199 -150.8356 89.2471 109.5049 -10.3108 -130.2281 40.4746 -83.7066 156.6732 -83.1948 152.624 33.0038 -167.8967 10.3779 -35.7588 142.5158 136.9152 -123.2366 6.3252 -59.5335 40.3147 169.8764 -4.3849 178.0106 -169.261 13.1345 22.1723 -96.911 151.044 128.2466 9.1633 -102.8817 -114.3321 126.5846 14.5396 -28.3953 94.6076 -144.3323 -146.9733 -23.9704 97.0897 89.1074 -147.8897 -26.8296 -56.7759 64.101 -176.4802 59.8679 -179.2553 -59.8364 -176.0418 -55.165 64.2539 -57.4049 63.448 -176.634 -172.586 -51.733 68.1849 61.6136 -177.5335 -57.6155 -148.0446 33.3339 92.3115 -86.3101 -28.7012 152.6773 47.1829 -130.9741 168.4744 -9.6826 -80.2151 101.628 7.5969 137.5129 -109.8473 -174.782 -44.866 67.7738 65.2251 -115.4701 -64.288 115.0167 -179.4976 -0.1929 55.0516 -126.909 -176.1409 1.8985 -58.2349 119.8045 179.4338 -0.1801 0.0543 -179.5595 -179.2759 0.7094 0.1084 -179.9062 -0.1907 -179.894 179.422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 39 39 39 1.00e+00 60 F 0.000000 9.082542 0.000000 4.304625 8.754765 0.000000 4.661614 12.966189 5.224908 0.000000 3.632400 11.554253 5.021246 2.266820 0.000000 5.267457 4.778397 4.551304 8.415208 6.980813 0.000000 4.472995 6.183257 4.429345 8.190635 7.573086 4.184950 0.000000 6.597896 4.777730 5.709422 10.175188 9.490327 4.444230 2.255341 0.000000 2.632596 9.442083 2.376613 3.561514 2.765470 4.895204 5.142368 6.919506 0.000000 3.261236 6.233132 3.241072 6.776657 5.637250 2.288034 2.668713 4.051044 3.305880 0.000000 1.849566 8.585224 3.292722 4.485704 3.059566 4.164156 4.741267 6.541629 1.460221 2.599752 0.000000 1.896056 10.487910 3.951192 3.311055 3.279364 6.479043 5.208630 7.375314 2.422980 4.364557 2.744612 0.000000 2.769747 10.692895 3.209869 2.383406 2.403571 6.278836 5.832899 7.799847 1.457129 4.466141 2.491925 1.579871 0.000000 2.951378 7.346231 2.576415 5.647338 4.422443 2.811953 3.894900 5.343903 2.113608 1.425554 1.568618 3.797039 3.468714 0.000000 3.301886 8.503763 1.215758 4.752762 4.117729 4.046273 4.310117 5.832362 1.382663 2.560928 2.087296 3.283924 2.578041 1.558661 0.000000 2.793035 11.769503 5.426140 3.180440 3.490819 7.855125 6.474070 8.699945 3.732416 5.762296 3.940255 1.533091 2.600964 5.204393 4.765947 0.000000 2.803363 10.327462 3.766985 4.341868 4.710712 6.675071 4.510342 6.640737 3.207009 4.438692 3.675942 1.537484 2.559184 4.216818 3.503705 2.515859 0.000000 3.625738 11.810450 4.503766 1.256814 1.258321 7.254622 7.288697 9.255901 2.501673 5.667927 3.272621 2.631009 1.563450 4.509818 3.812654 2.875527 3.891482 0.000000 4.508747 4.933479 4.151198 8.040793 6.769519 1.234099 2.986192 3.576891 4.513586 1.362421 3.757955 5.723616 5.768548 2.442069 3.646285 7.101955 5.755894 6.906847 0.000000 5.252570 4.050870 5.195167 9.172388 8.017078 2.443376 2.416399 2.431598 5.729654 2.432339 4.957723 6.501091 6.829866 3.790629 4.845339 7.813387 6.277225 8.076838 1.542581 0.000000 6.682810 2.592468 6.298466 10.510233 9.261949 2.795895 3.720073 2.786794 6.998418 3.737771 6.227266 7.964645 8.191220 4.957770 6.038283 9.290557 7.752217 9.393403 2.520612 1.503741 0.000000 5.386725 4.996465 4.948766 9.128271 8.341719 3.673611 1.267976 1.246087 5.854902 2.908141 5.367985 6.283027 6.745899 4.257855 4.874228 7.600623 5.690672 8.162659 2.613934 1.590788 2.593265 0.000000 7.637394 2.574276 6.433349 11.063726 9.911030 3.160702 4.485071 3.081067 7.512875 4.463156 6.947978 8.735258 8.767077 5.508542 6.389868 10.150733 8.449843 9.988801 3.221817 2.604234 1.438042 3.286165 0.000000 7.437569 1.741910 7.567887 11.504453 10.112302 3.724520 4.709579 3.759469 8.041543 4.770368 7.107827 8.891877 9.218967 5.982216 7.200501 10.122213 8.757751 10.348195 3.576265 2.535336 1.368308 3.642862 2.320839 0.000000 8.874912 1.742424 7.745993 12.353520 11.112197 4.194643 5.739341 4.134311 8.793696 5.739040 8.170290 10.051968 10.078434 6.752964 7.693074 11.448377 9.796022 11.256433 4.438624 3.773038 2.344462 4.501967 1.363260 2.486845 0.000000 3.124766 6.483704 3.366980 6.851100 5.960675 3.145084 1.785942 3.580734 3.577330 1.031021 3.012735 4.090626 4.482308 2.160525 2.860031 5.463702 3.871678 5.826543 2.010083 2.450452 3.914701 2.389411 4.716535 4.944975 6.025233 0.000000 2.440061 8.918940 4.161413 4.582234 2.699561 4.472483 5.672050 7.384109 2.157195 3.351546 1.088370 3.434870 3.051211 2.286683 2.955389 4.349350 4.593999 3.325624 4.298681 5.571201 6.725566 6.200000 7.464972 7.486131 8.602735 3.914500 0.000000 3.659738 11.110172 2.957815 2.503934 3.245135 6.745266 6.029524 7.903173 2.076683 4.942893 3.366057 2.188879 1.092965 4.008673 2.759276 3.137391 2.559675 2.175529 6.219044 7.230872 8.572156 6.957565 9.021051 9.691318 10.355826 4.872372 4.020536 0.000000 3.846606 7.106107 3.098822 6.163275 4.731157 2.346905 4.657898 5.771282 2.752506 2.048836 2.223252 4.742246 4.197070 1.093202 2.223172 6.090781 5.267122 5.006600 2.499285 4.022773 4.925967 4.769791 5.332798 5.902041 6.474453 2.998422 2.496804 4.732718 0.000000 2.945493 12.021026 5.904547 2.994655 2.892495 7.994108 7.109816 9.317048 3.883079 6.060490 3.921827 2.179747 2.859673 5.370008 5.095063 1.091375 3.475446 2.605233 7.356971 8.177166 9.614904 8.161691 10.508502 10.379507 11.769593 5.917463 4.050850 3.604431 6.129167 0.000000 3.006742 11.779469 6.074169 4.253983 4.463623 8.191133 6.382777 8.636833 4.531048 6.027237 4.521958 2.175002 3.549532 5.707996 5.425622 1.094386 2.725100 3.952749 7.329264 7.845665 9.337899 7.555767 10.293550 10.087251 11.571546 5.590910 4.971732 4.049489 6.655558 1.775969 0.000000 3.776961 12.619329 5.676789 2.819594 3.840297 8.624003 7.134460 9.327004 4.193711 6.526063 4.708149 2.161842 2.836457 5.894834 5.199086 1.094066 2.783259 2.958465 7.885178 8.617746 10.096368 8.289031 10.872901 10.998696 12.197020 6.205976 5.140698 3.033226 6.769029 1.771298 1.774321 0.000000 2.962388 10.247703 4.618176 5.211083 5.461648 6.983329 4.303309 6.484940 4.075667 4.696467 4.237218 2.183603 3.519292 4.756277 4.313349 2.783448 1.094159 4.751952 5.948664 6.229477 7.720248 5.551883 8.536436 8.625754 9.853354 3.967635 5.133065 3.638483 5.842053 3.768716 2.541510 3.180763 0.000000 3.029973 9.542934 2.890498 4.841593 5.039330 5.914464 3.750054 5.762605 2.949789 3.736848 3.483199 2.192936 2.753205 3.613671 2.812336 3.481595 1.092962 4.275592 4.996361 5.520758 6.952197 4.864741 7.538289 8.044180 8.895819 3.152931 4.519605 2.628052 4.657279 4.336911 3.754041 3.772021 1.770640 0.000000 3.788238 11.285754 4.163316 4.150922 5.042784 7.593251 5.379563 7.414447 3.791789 5.406829 4.531153 2.168673 2.856201 5.081918 4.120891 2.731992 1.096825 4.020770 6.712481 7.247407 8.699483 6.557122 9.309782 9.752219 10.666811 4.856804 5.399615 2.493062 6.086690 3.756982 3.015881 2.548038 1.772046 1.772595 0.000000 4.940073 4.330292 5.764768 9.206886 7.956343 3.029789 2.622665 3.071644 5.906803 2.702966 4.937823 6.385819 6.908855 4.057982 5.241561 7.561699 6.257138 8.087521 2.112322 1.098106 2.125569 2.139537 3.474869 2.617821 4.463724 2.613868 5.475599 7.428778 4.378846 7.873017 7.481421 8.447939 6.069483 5.656946 7.290057 0.000000 7.538944 3.621550 5.744974 10.613681 9.613935 3.150898 4.362982 3.012340 7.097321 4.301948 6.734070 8.433845 8.341787 5.214292 5.870676 9.905551 8.078298 9.598073 3.214401 2.900843 2.222866 3.262575 1.083186 3.341264 2.157371 4.553294 7.323940 8.484003 5.049084 10.312115 10.123809 10.543640 8.265655 7.098581 8.857966 3.937598 0.000000 7.280351 2.464200 8.015591 11.568300 10.105022 4.217855 4.902803 4.292298 8.216660 4.992200 7.150348 8.857441 9.321889 6.216684 7.523248 9.975564 8.793349 10.396459 3.952109 2.898652 2.205017 4.012886 3.370684 1.081822 3.539981 5.107137 7.468994 9.880944 6.209211 10.187017 9.855287 10.908573 8.564182 8.189816 9.828858 2.539967 4.349662 0.000000 9.799700 2.467435 8.318599 13.075514 11.876688 4.961760 6.614693 4.880102 9.525043 6.602419 8.995159 10.897849 10.830711 7.526355 8.368149 12.328640 10.612982 12.003162 5.319361 4.766951 3.392527 5.377465 2.206307 3.540339 1.081224 6.914654 9.421471 11.046800 7.179536 12.660120 12.494627 13.037649 10.721116 9.669637 11.437867 5.517952 2.633983 4.569265 0.000000 0.5321498 0.0813372 0.0787095 1 -1937.56433675 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.53D-14 1.00D-09 XBig12= 2.39D+02 4.16D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 5.87D+01 1.38D+00. 117 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 6.36D-01 8.04D-02. 117 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 3.71D-03 4.20D-03. 117 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 9.19D-06 2.19D-04. 103 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 1.36D-08 1.21D-05. 43 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 1.51D-11 2.49D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 1.62D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 734 with 120 vectors. Isotropic polarizability for W= 0.000000 280.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28233.300S 2021-10-18T07:18:05.000 -19.06942 -19.05712 -19.05587 -14.35848 -14.34098 -10.28923 -10.27982 -10.25879 -10.24415 -10.24271 -10.23098 -10.23085 -10.21217 -10.20453 -10.20088 -10.18840 -10.18680 -10.18192 -10.17542 -10.17290 -7.96021 -7.92614 -5.92420 -5.92061 -5.91729 -5.89103 -5.88777 -5.88102 -1.04515 -1.02356 -1.00318 -0.99152 -0.96818 -0.92097 -0.90464 -0.90147 -0.86789 -0.81917 -0.77357 -0.75687 -0.71968 -0.71634 -0.69137 -0.68496 -0.65366 -0.61666 -0.57144 -0.55927 -0.55559 -0.53838 -0.53058 -0.50531 -0.50287 -0.49002 -0.48217 -0.47280 -0.46114 -0.45648 -0.43955 -0.42957 -0.42111 -0.42077 -0.40654 -0.40264 -0.39898 -0.39354 -0.38734 -0.38578 -0.37780 -0.37774 -0.37087 -0.36833 -0.36504 -0.36395 -0.35923 -0.35322 -0.34783 -0.34137 -0.33802 -0.33290 -0.33014 -0.30424 -0.27771 -0.25615 -0.25173 -0.24591 -0.24060 -0.23417 -0.22897 -0.22299 -0.21654 -0.21054 -0.20889 -0.20200 -0.19872 -0.00021 0.00752 0.01896 0.03162 0.04000 0.06292 0.07284 0.08049 0.08187 0.10477 0.10807 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1.09889 1.10781 1.10972 1.11726 1.12787 1.13681 1.14283 1.15574 1.16274 1.16742 1.18575 1.20263 1.21636 1.23054 1.24481 1.25100 1.27972 1.31186 1.32144 1.33498 1.34519 1.35367 1.36292 1.37395 1.39117 1.40799 1.41363 1.43940 1.45513 1.47092 1.47402 1.48750 1.49245 1.50410 1.53248 1.55120 1.56962 1.58112 1.61241 1.61575 1.63379 1.64244 1.65386 1.67296 1.68549 1.70180 1.70994 1.72206 1.72501 1.73126 1.73503 1.75694 1.77405 1.78128 1.79005 1.79538 1.80047 1.80853 1.82427 1.83285 1.84047 1.84951 1.85410 1.86149 1.86506 1.87768 1.87981 1.88890 1.89459 1.90135 1.90751 1.91095 1.92136 1.92764 1.94088 1.94443 1.94786 1.96078 1.96516 1.96865 1.98674 2.00105 2.00761 2.01047 2.02353 2.03018 2.04602 2.05590 2.05802 2.06533 2.07684 2.09410 2.09782 2.10343 2.11928 2.12806 2.13767 2.14742 2.15183 2.15729 2.16701 2.17184 2.18030 2.18904 2.21729 2.22246 2.24846 2.25086 2.25529 2.26466 2.28352 2.29211 2.32383 2.32467 2.37199 2.37868 2.38585 2.39658 2.41147 2.42783 2.44564 2.45128 2.46787 2.47180 2.47513 2.48849 2.49974 2.50648 2.52471 2.53933 2.55734 2.56074 2.56722 2.57569 2.59051 2.59338 2.60117 2.61481 2.63204 2.64472 2.64922 2.65373 2.67669 2.68984 2.70891 2.71912 2.73041 2.74250 2.75009 2.75595 2.75796 2.77378 2.79184 2.80153 2.82575 2.82736 2.84784 2.86929 2.88532 2.89541 2.90169 2.90486 2.92278 2.93102 2.93329 2.97237 2.98216 2.98750 2.99063 3.03491 3.05072 3.07474 3.09296 3.14849 3.16529 3.17989 3.20237 3.22133 3.23192 3.24808 3.26410 3.34498 3.39807 3.41740 3.43418 3.43740 3.44288 3.47164 3.48262 3.50834 3.55123 3.65743 3.93985 3.96680 3.97215 3.98086 4.10960 4.15024 4.17757 4.19000 4.20875 4.26603 4.31007 4.33268 4.38778 4.41281 4.44543 4.45636 4.49280 4.54864 4.56256 4.59439 4.66565 4.72759 4.76404 4.81533 4.93680 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 S S O O O O O O N N 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 0.003331 0.192128 -0.540987 -0.662831 -0.650108 -0.578050 -0.641187 -0.617875 -0.415912 -0.516133 -0.047159 -0.116175 -0.001693 -0.034046 0.569755 -0.300822 -0.301116 0.533199 0.571233 -0.343757 0.198364 0.545413 -0.041742 -0.370941 -0.331845 0.296170 0.145118 0.110355 0.148646 0.118628 0.107343 0.116860 0.113437 0.114141 0.113540 0.138853 0.097542 0.136968 0.141355 -2.00000 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 25 S S O O O O O O N N C C C C C C C C C C C C C C C 0.003331 0.192128 -0.540987 -0.662831 -0.650108 -0.578050 -0.641187 -0.617875 -0.415912 -0.219963 0.097960 -0.116175 0.108662 0.114600 0.569755 0.042009 0.040001 0.533199 0.571233 -0.204904 0.198364 0.545413 0.055800 -0.233973 -0.190490 -2.00000 349.348 10.532 257.717 -42.984 -8.624 234.769 381.942 8.122 327.232 -50.328 -17.181 288.120 -3.3907 -0.0005 0.0030 0.0031 3.7959 11.1260 13.7536 27.0301 31.1287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5938 26.9465 31.0221 44.4171 46.9660 56.2334 64.4808 71.6781 79.0292 93.3667 112.7186 148.8157 155.5200 183.3925 212.8940 234.4385 246.9350 256.5143 274.1842 276.4182 298.5319 301.8188 326.3360 337.4131 351.3080 375.5661 391.5336 399.5325 457.0657 462.1555 497.2466 519.5615 553.2309 564.3511 590.0116 620.0386 624.8641 644.2047 654.9323 683.2535 696.7622 729.5124 743.7098 757.0073 761.4906 783.3622 803.3141 813.7350 826.7983 848.7517 859.8601 883.4606 888.7571 896.7215 910.3261 924.3506 937.1999 951.3431 959.8203 975.5507 1004.8852 1016.6612 1036.4432 1108.3495 1121.6042 1143.6223 1166.0773 1175.9731 1176.1478 1192.3724 1197.9498 1215.6132 1224.3070 1236.5796 1263.5761 1272.0805 1285.9369 1305.1347 1316.9935 1347.7757 1361.9309 1376.2815 1397.6291 1411.7807 1422.7863 1430.5206 1480.6311 1485.1288 1490.6122 1503.5426 1510.2601 1570.9106 1606.0621 1703.6178 1713.6756 1744.4107 1824.6206 3037.0294 3042.5166 3052.8535 3101.5480 3107.6617 3107.9574 3122.2594 3133.3516 3148.9357 3150.2927 3228.8929 3254.1659 3264.5433 3265.0012 7.6245 8.2790 7.8970 7.2625 11.4485 10.5266 12.8203 6.0152 8.2894 10.0825 8.7891 7.5509 8.1336 8.6494 4.4971 6.9589 7.4505 1.6810 1.8899 4.6489 3.3802 1.6185 3.3760 3.6992 4.8091 7.5002 8.8837 4.0182 4.9919 6.2186 7.5720 5.2642 6.8302 4.6007 4.3595 4.8044 5.1802 4.8996 5.3588 1.3370 4.2020 2.5290 6.9456 6.2284 5.4964 1.6950 2.6897 2.3167 4.6029 4.7795 6.3777 3.2557 1.5306 4.2644 5.1355 3.4839 3.9558 1.8391 1.9895 2.8779 3.2325 3.4622 1.3858 1.1000 3.2866 1.8808 2.1373 2.2041 1.2750 1.5056 1.7511 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