Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 5-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 (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 428.66520959999974 -1 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;9;10;11;12;5;6;7;8;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5394,-2.7478,-3.1839;4.2595,-4.3751,-3.0374;-1.6775,-1.3496,.2756;-4.35,.5771,-3.0676;1.0544,-6.7979,-6.1788;4.4116,-.897,.2965;1.7939,1.7449,2.1517;3.9029,1.144,1.8946;1.5976,-4.8609,-3.7692;.6487,-.6147,-1.1511;-.7775,.3548,-2.7569;-2.025,1.3218,-4.4611;1.1172,-6.6217,-4.766;2.3992,-5.941,-4.2684;.3572,-5.391,-4.2457;1.9465,-3.7266,-3.0096;1.0463,-2.6929,-2.57;1.4474,-1.6486,-1.648;3.3023,-3.5905,-2.6193;2.8012,-1.6791,-1.1792;3.7159,-2.5988,-1.7295;3.2424,-.7985,-.155;1.0832,.2422,-.1672;2.3699,.1636,.3968;-.6223,-.3235,-1.5849;-1.7747,-.7007,-.8545;2.7263,1.0201,1.4836;-3.0448,-.3805,-1.3694;-1.989,.6718,-3.2836;-3.1633,.3031,-2.5946;1.0453,-7.7356,-6.3843;-2.9127,1.5658,-4.8763;-1.1642,1.5658,-4.9297;.8449,-7.6508,-4.5317;3.0192,-5.598,-5.0967;2.8498,-6.4891,-3.441;-.2904,-5.6435,-3.4061;-.0237,-4.7784,-5.0628;4.7705,-2.5415,-1.46;.3865,1.0069,.1761;-3.9408,-.6632,-.8168; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 R43 R44 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 23 23 24 25 26 28 28 29 17 19 26 30 13 31 22 27 27 14 15 16 18 23 25 25 29 29 32 33 14 15 34 35 36 37 38 17 19 18 20 21 21 22 39 24 24 40 27 26 28 30 41 30 1.7013 1.3064 1.3068 1.3065 1.4252 0.96 1.2572 1.3568 1.2525 1.4347 1.4306 1.4091 1.3978 1.3751 1.3742 1.363 1.3585 1.3454 1.01 1.01 1.5344 1.5372 1.09 1.09 1.09 1.09 1.09 1.4395 1.4174 1.4496 1.433 1.3951 1.409 1.4209 1.09 1.4112 1.4071 1.09 1.4289 1.4155 1.4074 1.4079 1.09 1.4105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 14 15 18 18 23 25 29 29 32 5 5 5 14 14 15 9 9 9 13 13 35 9 9 9 13 13 37 9 9 17 1 1 16 10 10 17 2 2 16 18 18 21 19 19 20 6 6 20 10 10 24 22 22 23 10 10 11 3 3 25 7 7 8 26 26 30 11 11 12 4 4 28 5 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 15 16 16 23 25 25 29 32 33 33 14 15 34 15 34 34 13 35 36 35 36 36 13 37 38 37 38 38 17 19 19 16 18 18 17 20 20 16 21 21 21 22 22 20 39 39 20 24 24 24 40 40 23 27 27 11 26 26 25 28 28 8 24 24 30 41 41 12 30 30 28 29 29 109.4714 95.1419 130.9358 133.8352 122.3238 124.9593 112.7105 123.4388 120.0003 119.9997 120.0 114.3998 114.3757 94.8978 87.0269 123.9101 124.0295 88.8525 110.2034 110.2039 111.6171 111.6173 120.0003 88.8953 110.1454 110.1447 111.657 111.6569 120.0001 126.0027 117.5563 116.4337 116.7128 120.7061 122.5809 126.9315 116.0553 117.0097 123.7182 114.4447 121.8323 119.9619 121.0614 118.9755 121.3735 118.808 119.8185 119.9408 119.2027 120.8256 122.7472 117.421 119.8318 116.5316 123.499 119.9636 118.8273 122.2528 118.9198 121.1933 119.7702 119.0326 115.5416 121.5558 122.8976 120.3126 119.8244 119.863 118.4176 119.4718 122.1078 119.5565 121.6314 118.8118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 23 23 25 25 18 18 25 25 18 18 23 23 29 29 25 25 32 32 33 33 5 5 5 15 15 15 34 34 34 5 5 5 14 14 14 34 34 34 9 9 19 19 9 9 17 17 1 1 16 16 10 10 17 17 2 2 16 16 18 18 22 22 18 18 21 21 6 6 20 20 10 10 40 40 22 22 23 23 10 10 11 11 3 3 25 25 26 26 41 41 11 11 12 12 5 5 5 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 27 27 27 27 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 14 15 34 13 35 36 13 35 36 13 37 38 13 37 38 17 19 17 19 17 20 17 20 24 40 24 40 11 26 11 26 10 26 12 30 11 30 11 30 9 35 36 9 35 36 9 35 36 9 37 38 9 37 38 9 37 38 1 18 1 18 2 21 2 21 10 20 10 20 21 22 21 22 20 39 20 39 19 39 19 39 6 24 6 24 23 27 23 27 22 27 22 27 7 8 7 8 3 28 3 28 30 41 30 41 4 29 4 29 4 28 4 28 115.7484 -146.0295 -15.0744 -2.2682 110.3919 -114.9285 174.6391 -72.7008 61.9788 2.2641 114.9761 -110.4475 -174.4968 -61.7849 72.7915 179.5037 -1.5197 -4.7683 174.2082 172.7339 -6.5582 -8.2547 172.4532 1.2836 -178.7164 -177.8381 2.162 -78.0419 102.1349 101.0524 -78.7708 178.8763 -1.2946 -178.7334 0.6789 179.7476 0.3516 -0.2528 -179.6487 117.5884 6.2658 -131.0884 2.1052 -109.2174 113.4283 -127.7095 120.9679 -16.3863 -117.6174 131.0997 -6.3352 -2.1112 -113.3941 109.171 127.6068 16.3238 -121.111 -8.0192 171.8263 172.9941 -7.1604 7.3668 -171.7923 -173.5578 7.2831 0.6338 179.92 -179.2057 0.0805 -173.4334 6.9768 7.2017 -172.3881 -179.4807 0.5191 -0.2491 179.7507 -7.3454 172.6549 172.253 -7.7468 175.7322 -2.2335 -3.8615 178.1727 178.8631 -2.0171 -3.1563 175.9635 3.7399 -175.4128 -176.2602 4.5871 -167.1349 12.0093 11.9561 -168.8997 -0.0294 -179.3048 -179.8524 0.8722 -179.179 0.8209 0.1069 -179.8931 179.0837 -0.7137 -0.9162 179.2864 -179.4459 0.3471 -0.0561 179.7369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 41 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00147 0.00334 0.00484 0.00809 0.00909 0.01195 0.01434 0.01487 0.01710 0.01799 0.01815 0.01892 0.01914 0.01932 0.01965 0.01975 0.01987 0.01998 0.02010 0.02047 0.02057 0.02090 0.02136 0.02186 0.02200 0.02245 0.02540 0.02726 0.02781 0.03245 0.04083 0.04296 0.04504 0.05169 0.05248 0.05900 0.06364 0.06613 0.07550 0.07953 0.08077 0.10080 0.11986 0.13713 0.15549 0.15843 0.15963 0.16033 0.16143 0.16243 0.20911 0.21961 0.22328 0.22996 0.23515 0.23951 0.24119 0.24405 0.24644 0.24729 0.24837 0.24912 0.25000 0.25023 0.25155 0.25255 0.26093 0.26581 0.27337 0.27461 0.29700 0.31433 0.33167 0.33621 0.34600 0.34725 0.34788 0.34800 0.34828 0.34864 0.34876 0.34932 0.35570 0.37004 0.37487 0.37898 0.38517 0.40080 0.40420 0.41137 0.41491 0.42211 0.42961 0.43279 0.43566 0.44051 0.44273 0.45423 0.45935 0.45976 0.47196 0.47347 0.48747 0.49535 0.51188 0.51911 0.53520 0.54419 0.55552 0.62543 0.64609 0.65322 0.65493 0.81237 0.82631 0.86558 -2.80109579e-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 R42 R43 R44 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 3.32976 2.56832 2.55010 2.55323 2.66500 1.82764 2.34496 2.38853 2.37048 2.81364 2.81319 2.60470 2.65247 2.60877 2.71515 2.52143 2.52493 2.59743 1.90961 1.91047 2.92362 2.90767 2.07045 2.06808 2.06382 2.05937 2.07278 2.67097 2.68802 2.67904 2.66607 2.58178 2.65181 2.81383 2.04733 2.75941 2.57192 2.04637 2.92310 2.62423 2.63343 2.60225 2.04735 2.66785 1.88636 1.60355 2.19860 2.22575 2.08033 2.14343 2.00912 2.08995 2.02839 2.00478 1.99694 2.04731 1.96347 1.94915 1.53238 1.96898 1.96779 1.54807 1.98045 1.99585 1.93489 2.06195 1.91951 1.55378 2.01084 1.97148 2.04247 1.94747 1.91605 2.16231 2.10954 2.00833 2.05372 2.08642 2.13549 2.15415 2.04918 2.07811 2.06502 2.06479 2.15253 2.07197 2.15226 2.05759 2.10874 2.10397 2.07046 2.08248 2.19790 2.00277 2.20916 2.01670 2.05709 2.05920 2.19646 2.02662 2.04835 2.09786 2.13551 2.10421 2.09149 2.08749 2.22140 2.01080 2.05081 2.04379 2.11859 2.12069 2.08093 2.09603 2.10561 2.10797 2.06214 2.11300 1.47954 -3.06505 -0.83188 -0.21555 1.74338 -2.31869 -2.67595 -0.71702 1.50409 0.21672 2.30453 -1.75722 2.66041 -1.53497 0.68646 2.88239 -0.34665 0.65749 -2.57154 2.94026 -0.13714 -0.55333 2.65244 0.05285 -3.11270 -2.76298 0.35466 -0.86357 2.33492 1.93917 -1.14553 -3.11285 -0.02947 -3.06929 0.03493 -2.75109 0.42808 -0.35304 2.82613 2.20295 0.20127 -2.03637 0.20848 -1.79320 2.25234 -1.77776 2.50373 0.26610 -2.28099 1.94258 -0.28468 -0.20849 -2.26811 1.78782 1.77888 -0.28073 -2.50799 0.19229 -3.08175 -2.86645 0.14269 -0.00206 -3.09868 3.05942 -0.03720 -0.24045 2.83595 3.03599 -0.17079 -3.11672 0.08231 0.08616 -2.99799 -3.13671 0.01035 -0.04009 3.10698 0.01512 -3.13184 3.10241 -0.04455 -3.09336 0.05529 0.10522 -3.02931 3.01088 -0.08305 -0.13831 3.05094 0.09330 -3.09132 -3.02385 0.07472 2.95980 -0.20015 -0.13492 2.98832 -0.05899 3.08268 -3.14076 0.00091 -3.12083 0.00437 0.02069 -3.13730 3.13973 -0.01496 0.01455 -3.14014 3.11605 -0.01278 -0.06345 3.09091 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00002 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 0.00000 -0.00000 -0.00000 -0.00000 3.32976 2.56832 2.55010 2.55323 2.66500 1.82764 2.34496 2.38853 2.37048 2.81364 2.81319 2.60470 2.65247 2.60877 2.71515 2.52143 2.52493 2.59743 1.90961 1.91047 2.92362 2.90767 2.07045 2.06808 2.06382 2.05937 2.07278 2.67097 2.68802 2.67904 2.66607 2.58178 2.65181 2.81383 2.04733 2.75941 2.57192 2.04637 2.92310 2.62423 2.63343 2.60225 2.04735 2.66785 1.88636 1.60355 2.19860 2.22575 2.08033 2.14343 2.00912 2.08995 2.02839 2.00478 1.99694 2.04731 1.96347 1.94915 1.53238 1.96898 1.96779 1.54807 1.98045 1.99585 1.93489 2.06195 1.91951 1.55378 2.01084 1.97148 2.04247 1.94747 1.91605 2.16231 2.10954 2.00833 2.05372 2.08642 2.13549 2.15415 2.04918 2.07811 2.06502 2.06479 2.15253 2.07197 2.15226 2.05759 2.10874 2.10397 2.07046 2.08248 2.19790 2.00277 2.20916 2.01670 2.05709 2.05920 2.19646 2.02662 2.04835 2.09786 2.13551 2.10421 2.09149 2.08749 2.22140 2.01080 2.05081 2.04379 2.11859 2.12069 2.08093 2.09603 2.10561 2.10797 2.06214 2.11300 1.47955 -3.06503 -0.83186 -0.21555 1.74337 -2.31869 -2.67595 -0.71703 1.50409 0.21673 2.30453 -1.75722 2.66041 -1.53497 0.68647 2.88239 -0.34664 0.65749 -2.57154 2.94026 -0.13715 -0.55333 2.65244 0.05285 -3.11269 -2.76298 0.35466 -0.86356 2.33492 1.93917 -1.14552 -3.11285 -0.02947 -3.06929 0.03493 -2.75109 0.42808 -0.35304 2.82613 2.20296 0.20127 -2.03637 0.20848 -1.79320 2.25234 -1.77776 2.50374 0.26610 -2.28100 1.94258 -0.28469 -0.20849 -2.26811 1.78782 1.77888 -0.28073 -2.50799 0.19229 -3.08176 -2.86645 0.14269 -0.00206 -3.09867 3.05942 -0.03720 -0.24045 2.83595 3.03599 -0.17079 -3.11672 0.08232 0.08616 -2.99799 -3.13671 0.01035 -0.04008 3.10697 0.01512 -3.13184 3.10241 -0.04455 -3.09337 0.05529 0.10522 -3.02931 3.01088 -0.08305 -0.13831 3.05094 0.09330 -3.09132 -3.02385 0.07472 2.95982 -0.20013 -0.13490 2.98834 -0.05899 3.08268 -3.14076 0.00091 -3.12083 0.00437 0.02069 -3.13730 3.13973 -0.01496 0.01455 -3.14014 3.11605 -0.01278 -0.06345 3.09090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000043 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.386603e-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 R43 R44 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 23 23 24 25 26 28 28 29 17 19 26 30 13 31 22 27 27 14 15 16 18 23 25 25 29 29 32 33 14 15 34 35 36 37 38 17 19 18 20 21 21 22 39 24 24 40 27 26 28 30 41 30 1.762 1.3591 1.3495 1.3511 1.4103 0.9671 1.2409 1.264 1.2544 1.4889 1.4887 1.3783 1.4036 1.3805 1.4368 1.3343 1.3361 1.3745 1.0105 1.011 1.5471 1.5387 1.0956 1.0944 1.0921 1.0898 1.0969 1.4134 1.4224 1.4177 1.4108 1.3662 1.4033 1.489 1.0834 1.4602 1.361 1.0829 1.5468 1.3887 1.3936 1.3771 1.0834 1.4118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 14 15 18 18 23 25 29 29 32 5 5 5 14 14 15 9 9 9 13 13 35 9 9 9 13 13 37 9 9 17 1 1 16 10 10 17 2 2 16 18 18 21 19 19 20 6 6 20 10 10 24 22 22 23 10 10 11 3 3 25 7 7 8 26 26 30 11 11 12 4 4 28 5 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 15 16 16 23 25 25 29 32 33 33 14 15 34 15 34 34 13 35 36 35 36 36 13 37 38 37 38 38 17 19 19 16 18 18 17 20 20 16 21 21 21 22 22 20 39 39 20 24 24 24 40 40 23 27 27 11 26 26 25 28 28 8 24 24 30 41 41 12 30 30 28 29 29 108.0804 91.8769 125.9707 127.5259 119.1943 122.8097 115.114 119.7451 116.2181 114.8657 114.4162 117.3024 112.4987 111.6779 87.7989 112.814 112.7459 88.6979 113.4714 114.3539 110.8611 118.141 109.9797 89.0251 115.2126 112.9578 117.0247 111.5817 109.7815 123.8914 120.8676 115.0687 117.6697 119.543 122.3548 123.4238 117.4092 119.067 118.3168 118.3037 123.331 118.7153 123.3153 117.891 120.8219 120.5486 118.6288 119.3175 125.9306 114.7505 126.5755 115.5483 117.8627 117.9835 125.8477 116.1169 117.3617 120.1985 122.3555 120.5623 119.8334 119.6043 127.2769 115.2105 117.5028 117.1004 121.3863 121.5065 119.2286 120.0939 120.6424 120.7781 118.1521 121.0658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 23 23 25 25 18 18 25 25 18 18 23 23 29 29 25 25 32 32 33 33 5 5 5 15 15 15 34 34 34 5 5 5 14 14 14 34 34 34 9 9 19 19 9 9 17 17 1 1 16 16 10 10 17 17 2 2 16 16 18 18 22 22 18 18 21 21 6 6 20 20 10 10 40 40 22 22 23 23 10 10 11 11 3 3 25 25 26 26 41 41 11 11 12 5 5 5 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 27 27 27 27 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 14 15 34 13 35 36 13 35 36 13 37 38 13 37 38 17 19 17 19 17 20 17 20 24 40 24 40 11 26 11 26 10 26 12 30 11 30 11 30 9 35 36 9 35 36 9 35 36 9 37 38 9 37 38 9 37 38 1 18 1 18 2 21 2 21 10 20 10 20 21 22 21 22 20 39 20 39 19 39 19 39 6 24 6 24 23 27 23 27 22 27 22 27 7 8 7 8 3 28 3 28 30 41 30 41 4 29 4 29 4 28 4 84.7714 -175.6142 -47.6632 -12.35 99.8881 -132.8512 -153.3206 -41.0824 86.1783 12.4174 132.0397 -100.6814 152.4303 -87.9473 39.3315 165.1487 -19.8614 37.6715 -147.3386 168.4647 -7.8578 -31.7036 151.9738 3.0281 -178.3444 -158.3069 20.3205 -49.4787 133.7812 111.1063 -65.6337 -178.3533 -1.6887 -175.8574 2.0014 -157.6258 24.5274 -20.2276 161.9255 126.22 11.5318 -116.6755 11.9452 -102.7431 129.0497 -101.8584 143.4534 15.2462 -130.6913 111.3015 -16.3112 -11.9457 -129.9529 102.4344 101.9225 -16.0846 -143.6973 11.0172 -176.5715 -164.2358 8.1756 -0.1179 -177.541 175.2917 -2.1315 -13.7767 162.4882 173.9493 -9.7858 -178.5747 4.7163 4.9366 -171.7724 -179.7202 0.5931 -2.2967 178.0166 0.8663 -179.4411 177.7549 -2.5525 -177.2367 3.1677 6.0289 -173.5667 172.5107 -4.7587 -7.9248 174.8058 5.3455 -177.1193 -173.2537 4.2814 169.5843 -11.4676 -7.7302 171.2179 -3.3797 176.6246 -179.9522 0.0521 -178.8104 0.2504 1.1854 -179.7538 179.8932 -0.857 0.8337 -179.9165 178.5366 -0.7324 -3.6352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 428.66520959999974 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-0.000000829 0.000000050 -0.000000559 -0.000000397 -0.000000479 -0.000000749 -0.000000249 -0.000001192 -0.000001027 0.000001291 -0.000000561 0.000000772 0.000001222 0.000000111 0.000001113 0.000001121 -0.000000457 0.000000692 0.000000529 0.000000078 0.000000462 0.000000324 -0.000000055 0.000000127 -0.000000256 0.000000414 0.000000032 0.000000369 0.000000754 0.000000758 -0.000000174 0.000000955 0.000000198 0.000000092 0.000000632 0.000000358 -0.000000367 0.000001269 0.000000110 -0.000001005 0.000000556 -0.000000412 -0.000000899 0.000001031 -0.000000187 -0.000000395 -0.000000188 -0.000000219 -0.000000740 -0.000000190 -0.000000812 -0.000001060 0.000001257 -0.000000270 -0.000000621 -0.000000725 -0.000001004 -0.000000405 -0.000000841 -0.000000642 -0.000000660 -0.000000979 -0.000000952 0.000001653 -0.000000797 0.000001044 -0.000000362 -0.000001410 -0.000001036 -0.000000235 -0.000000991 -0.000000720 0.000001701 -0.000000541 0.000001049 0.000001138 -0.000000023 0.000000957 0.000001354 0.000000210 0.000001219 0.000001038 -0.000000675 0.000000440 0.000000862 -0.000000699 0.000000370 0.000000000 0.000001259 0.000000693 -0.000001096 0.000000588 -0.000000537 -0.000000780 -0.000000835 -0.000001102 428.66520959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;9;10;11;12;5;6;7;8;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7345,-3.4615,-1.9794;4.1341,-4.6083,-2.9036;-1.7802,-.673,.6447;-4.1364,.5691,-3.2791;1.0088,-5.9597,-6.513;4.6095,-.5589,-.1428;1.7072,2.0895,1.6605;3.8377,1.3793,1.8801;1.4397,-5.0285,-3.414;.5725,-.8869,-.8574;-.691,-.3133,-2.7761;-1.8409,.1945,-4.7479;1.0084,-6.2085,-5.1249;2.286,-5.8345,-4.3365;.2704,-5.1164,-4.3311;1.8531,-3.9355,-2.683;.9703,-3.0236,-2.0611;1.4293,-1.8702,-1.3764;3.2331,-3.7137,-2.419;2.8105,-1.7246,-1.1285;3.6949,-2.6755,-1.6604;3.3783,-.6493,-.2691;1.0844,.0701,-.0044;2.3862,.2134,.3662;-.6866,-.5528,-1.4635;-1.826,-.4223,-.6805;2.6828,1.3316,1.393;-3.0256,-.029,-1.2706;-1.8296,.0339,-3.3828;-3.0142,.1878,-2.6304;1.4247,-6.7139,-6.953;-2.5783,.7747,-5.1231;-.9333,.3504,-5.1651;.6471,-7.2169,-4.8946;2.9598,-5.2292,-4.9507;2.8444,-6.637,-3.8499;-.6702,-5.3981,-3.8583;.1275,-4.2089,-4.9304;4.7544,-2.5674,-1.4615;.3667,.7827,.3827;-3.9308,.0858,-.6865; Gaussian 16 GINC-ART ANDREA 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 0 428.66520959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;9;10;11;12;5;6;7;8;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7345,-3.4615,-1.9794;4.1341,-4.6083,-2.9036;-1.7802,-.673,.6447;-4.1364,.5691,-3.2791;1.0088,-5.9597,-6.513;4.6095,-.5589,-.1428;1.7072,2.0895,1.6605;3.8377,1.3793,1.8801;1.4397,-5.0285,-3.414;.5725,-.8869,-.8574;-.691,-.3133,-2.7761;-1.8409,.1945,-4.7479;1.0084,-6.2085,-5.1249;2.286,-5.8345,-4.3365;.2704,-5.1164,-4.3311;1.8531,-3.9355,-2.683;.9703,-3.0236,-2.0611;1.4293,-1.8702,-1.3764;3.2331,-3.7137,-2.419;2.8105,-1.7246,-1.1285;3.6949,-2.6755,-1.6604;3.3783,-.6493,-.2691;1.0844,.0701,-.0044;2.3862,.2134,.3662;-.6866,-.5528,-1.4635;-1.826,-.4223,-.6805;2.6828,1.3316,1.393;-3.0255,-.029,-1.2706;-1.8296,.0339,-3.3828;-3.0142,.1878,-2.6304;1.4247,-6.7139,-6.953;-2.5783,.7747,-5.1231;-.9333,.3504,-5.1651;.6471,-7.2169,-4.8946;2.9598,-5.2292,-4.9507;2.8444,-6.637,-3.8499;-.6702,-5.3981,-3.8583;.1275,-4.2089,-4.9304;4.7544,-2.5674,-1.4615;.3667,.7827,.3827;-3.9308,.0858,-.6865; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 R43 R44 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 23 23 24 25 26 28 28 29 17 19 26 30 13 31 22 27 27 14 15 16 18 23 25 25 29 29 32 33 14 15 34 35 36 37 38 17 19 18 20 21 21 22 39 24 24 40 27 26 28 30 41 30 1.762 1.3591 1.3495 1.3511 1.4103 0.9671 1.2409 1.264 1.2544 1.4889 1.4887 1.3783 1.4036 1.3805 1.4368 1.3343 1.3361 1.3745 1.0105 1.011 1.5471 1.5387 1.0956 1.0944 1.0921 1.0898 1.0969 1.4134 1.4224 1.4177 1.4108 1.3662 1.4033 1.489 1.0834 1.4602 1.361 1.0829 1.5468 1.3887 1.3936 1.3771 1.0834 1.4118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 14 14 15 18 18 23 25 29 29 32 5 5 5 14 14 15 9 9 9 13 13 35 9 9 9 13 13 37 9 9 17 1 1 16 10 10 17 2 2 16 18 18 21 19 19 20 6 6 20 10 10 24 22 22 23 10 10 11 3 3 25 7 7 8 26 26 30 11 11 12 4 4 28 5 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 15 16 16 23 25 25 29 32 33 33 14 15 34 15 34 34 13 35 36 35 36 36 13 37 38 37 38 38 17 19 19 16 18 18 17 20 20 16 21 21 21 22 22 20 39 39 20 24 24 24 40 40 23 27 27 11 26 26 25 28 28 8 24 24 30 41 41 12 30 30 28 29 29 108.0804 91.8769 125.9707 127.5259 119.1943 122.8097 115.114 119.7451 116.2181 114.8657 114.4162 117.3024 112.4987 111.6779 87.7989 112.814 112.7459 88.6979 113.4714 114.3539 110.8611 118.141 109.9797 89.0251 115.2126 112.9578 117.0247 111.5817 109.7815 123.8914 120.8676 115.0687 117.6697 119.543 122.3548 123.4238 117.4092 119.067 118.3168 118.3037 123.331 118.7153 123.3153 117.891 120.8219 120.5486 118.6288 119.3175 125.9306 114.7505 126.5755 115.5483 117.8627 117.9835 125.8477 116.1169 117.3617 120.1985 122.3555 120.5623 119.8334 119.6043 127.2769 115.2105 117.5028 117.1004 121.3863 121.5065 119.2286 120.0939 120.6424 120.7781 118.1521 121.0658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 31 31 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 23 23 25 25 18 18 25 25 18 18 23 23 29 29 25 25 32 32 33 33 5 5 5 15 15 15 34 34 34 5 5 5 14 14 14 34 34 34 9 9 19 19 9 9 17 17 1 1 16 16 10 10 17 17 2 2 16 16 18 18 22 22 18 18 21 21 6 6 20 20 10 10 40 40 22 22 23 23 10 10 11 11 3 3 25 25 26 26 41 41 11 11 12 12 5 5 5 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 27 27 27 27 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 14 15 34 13 35 36 13 35 36 13 37 38 13 37 38 17 19 17 19 17 20 17 20 24 40 24 40 11 26 11 26 10 26 12 30 11 30 11 30 9 35 36 9 35 36 9 35 36 9 37 38 9 37 38 9 37 38 1 18 1 18 2 21 2 21 10 20 10 20 21 22 21 22 20 39 20 39 19 39 19 39 6 24 6 24 23 27 23 27 22 27 22 27 7 8 7 8 3 28 3 28 30 41 30 41 4 29 4 29 4 28 4 28 84.7714 -175.6142 -47.6632 -12.35 99.8881 -132.8512 -153.3206 -41.0824 86.1783 12.4174 132.0397 -100.6814 152.4303 -87.9473 39.3315 165.1487 -19.8614 37.6715 -147.3386 168.4647 -7.8578 -31.7036 151.9738 3.0281 -178.3444 -158.3069 20.3205 -49.4787 133.7812 111.1063 -65.6337 -178.3533 -1.6887 -175.8574 2.0014 -157.6258 24.5274 -20.2276 161.9255 126.22 11.5318 -116.6755 11.9452 -102.7431 129.0497 -101.8584 143.4534 15.2462 -130.6913 111.3015 -16.3112 -11.9457 -129.9529 102.4344 101.9225 -16.0846 -143.6973 11.0172 -176.5715 -164.2358 8.1756 -0.1179 -177.541 175.2917 -2.1315 -13.7767 162.4882 173.9493 -9.7858 -178.5747 4.7163 4.9366 -171.7724 -179.7202 0.5931 -2.2967 178.0166 0.8663 -179.4411 177.7549 -2.5525 -177.2367 3.1677 6.0289 -173.5667 172.5107 -4.7587 -7.9248 174.8058 5.3455 -177.1193 -173.2537 4.2814 169.5843 -11.4676 -7.7302 171.2179 -3.3797 176.6246 -179.9522 0.0521 -178.8104 0.2504 1.1854 -179.7538 179.8932 -0.857 0.8337 -179.9165 178.5366 -0.7324 -3.6352 177.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00130 0.00244 0.00391 0.00605 0.00669 0.00751 0.00837 0.00979 0.01244 0.01328 0.01453 0.01513 0.01644 0.01771 0.01783 0.01845 0.01870 0.02026 0.02135 0.02201 0.02326 0.02471 0.02542 0.02597 0.02647 0.02799 0.02948 0.03056 0.03083 0.03431 0.03732 0.04425 0.04563 0.04614 0.04789 0.05528 0.05931 0.06087 0.06415 0.06550 0.09147 0.09393 0.10067 0.10188 0.11566 0.11731 0.12043 0.12351 0.13795 0.15675 0.16906 0.17011 0.17062 0.17913 0.18049 0.18140 0.18778 0.19441 0.19520 0.19669 0.19785 0.20368 0.20570 0.21019 0.21157 0.21649 0.21991 0.22557 0.23206 0.23905 0.24738 0.25685 0.26281 0.26738 0.27775 0.28430 0.29205 0.31858 0.32776 0.32890 0.33230 0.33576 0.34192 0.34448 0.34881 0.35379 0.36122 0.36850 0.36993 0.37196 0.37815 0.38801 0.38987 0.40312 0.40655 0.41108 0.42115 0.42563 0.44128 0.44442 0.46744 0.46930 0.47450 0.47633 0.48837 0.52113 0.52204 0.52703 0.53228 0.53654 0.57426 0.57537 0.58768 0.67189 0.74585 0.75755 Angle between quadratic step and forces= 74.31 degrees. 1 2 0.00001278 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 R43 R44 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 3.32976 2.56832 2.55010 2.55323 2.66500 1.82764 2.34496 2.38853 2.37048 2.81364 2.81319 2.60470 2.65247 2.60877 2.71515 2.52143 2.52493 2.59743 1.90961 1.91047 2.92362 2.90767 2.07045 2.06808 2.06382 2.05937 2.07278 2.67097 2.68802 2.67904 2.66607 2.58178 2.65181 2.81383 2.04733 2.75941 2.57192 2.04637 2.92310 2.62423 2.63343 2.60225 2.04735 2.66785 1.88636 1.60355 2.19860 2.22575 2.08033 2.14343 2.00912 2.08995 2.02839 2.00478 1.99694 2.04731 1.96347 1.94915 1.53238 1.96898 1.96779 1.54807 1.98045 1.99585 1.93489 2.06195 1.91951 1.55378 2.01084 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7.441898 5.959728 3.723538 6.738362 7.534711 7.522288 8.570639 6.134323 4.728047 2.491243 1.010979 6.840432 7.021608 5.659542 5.682714 4.964040 4.986714 6.435589 5.883514 6.546702 6.600006 5.548228 6.452352 3.818132 4.637427 7.552929 4.437158 2.019889 3.283466 7.659012 1.699359 0.000000 4.950814 4.788305 8.910603 9.279791 2.081045 9.088913 11.432486 11.400531 2.758573 7.508189 7.344267 7.819268 1.095636 2.215506 2.207162 4.136831 5.071224 6.448033 5.008862 7.002106 6.354025 8.484577 8.786747 9.268751 7.613208 8.369119 10.805335 8.848081 7.809872 8.565173 2.257165 8.620982 7.735314 0.000000 5.059765 2.440321 8.633381 9.315068 2.603908 6.902802 9.941817 9.544819 2.170834 6.427208 6.497881 7.245949 2.190226 1.094383 2.762126 2.835646 4.143999 5.138198 2.963320 5.187852 4.229448 6.562621 7.487737 7.630228 6.879285 8.015276 9.130374 8.741255 7.286743 8.391445 2.927465 8.169838 6.806870 3.050009 0.000000 5.137290 2.583449 8.783989 10.049222 3.304611 7.334897 10.383113 9.903595 2.179611 6.868748 7.324028 8.332379 2.275986 1.092127 3.028125 3.105268 4.446270 5.553682 3.277868 5.615956 4.605520 6.997108 7.929161 8.056885 7.428329 8.395289 9.540083 9.207384 8.158821 9.076878 3.413401 9.271495 8.051399 2.501194 1.790862 0.000000 2.699047 4.961555 6.620863 6.925121 3.190900 8.068302 9.600665 9.959145 2.187671 5.558792 5.198693 5.782608 2.253644 3.026261 1.089771 3.144483 3.399931 4.797300 4.488317 5.749972 5.594440 7.198890 6.916165 7.660075 5.404774 6.016064 9.171029 6.408677 5.574634 6.180959 3.961946 6.583550 5.900975 2.473354 3.794559 3.726669 0.000000 3.163890 4.507783 6.872005 6.613469 2.519185 7.505406 9.252302 9.559149 2.166358 5.274739 4.526234 4.826830 2.193678 2.766592 1.096871 2.846600 3.216859 4.449216 4.024575 5.274935 5.076484 6.705691 6.594858 7.260340 5.103830 6.018056 8.787055 6.388138 4.922106 5.872999 3.471052 5.674076 4.686989 3.052743 3.010449 3.800628 1.788802 0.000000 5.585315 2.574837 7.122228 9.601489 7.145213 2.407069 6.381135 5.251997 4.566840 4.547180 6.038315 7.869345 6.380446 5.003226 5.902386 3.432365 3.858392 3.398457 2.131890 2.144720 1.083403 2.644717 4.748529 4.084348 5.801969 6.965110 5.257608 8.185828 7.335400 8.325234 7.644420 8.851299 7.387846 7.090386 4.741355 5.090555 6.571444 6.011304 0.000000 4.980467 7.352304 2.607085 5.808009 9.665504 4.480740 2.266572 3.827027 7.023918 2.089948 3.506867 5.616272 8.923120 8.351106 7.551712 5.819692 4.563317 3.355766 6.023520 3.813449 5.216308 3.397827 1.082891 2.098229 2.510303 2.718463 2.585743 3.860003 4.423128 4.567682 10.541839 6.243948 5.714452 9.587589 8.444630 8.894133 7.567239 7.294007 5.820306 0.000000 4.946785 9.591304 2.640588 2.645311 9.741422 8.581773 6.427260 8.283127 7.901699 4.610335 3.875860 4.568845 9.149509 9.328450 7.615501 7.321871 5.964711 5.747375 8.292082 6.994147 8.168470 7.357812 5.061417 6.405324 3.396524 2.165266 7.043793 1.083412 3.418741 2.151600 10.685759 4.689035 5.395613 9.591389 9.690822 10.055182 7.124910 7.274982 9.114396 4.482985 0.000000 0.1638725 0.1224924 0.0779331 2 -1972.26443020 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 4.23D+02 7.34D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 9.37D+01 1.20D+00. 123 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 8.87D-01 9.72D-02. 123 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 7.81D-03 8.53D-03. 123 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 2.27D-05 4.64D-04. 116 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 3.25D-08 1.40D-05. 46 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 3.78D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 4.16D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 780 with 126 vectors. Isotropic polarizability for W= 0.000000 339.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10136.300S Wed Jun 5 01:41:50 2019 -19.10245 -19.05051 -19.05028 -14.40506 -14.36424 -14.35349 -14.34770 -10.28863 -10.28645 -10.27980 -10.27862 -10.27706 -10.26037 -10.25882 -10.25790 -10.25459 -10.24440 -10.24390 -10.23223 -10.22378 -10.22258 -10.21891 -10.19942 -10.19835 -10.17319 -9.47426 -7.23833 -7.22850 -7.22825 -1.23570 -1.23323 -1.22309 -1.03076 -1.01423 -1.00081 -0.98306 -0.97245 -0.96653 -0.90571 -0.89598 -0.88883 -0.84687 -0.82505 -0.79937 -0.78364 -0.76406 -0.73613 -0.71197 -0.69613 -0.67100 -0.65605 -0.64445 -0.63470 -0.60063 -0.58274 -0.57369 -0.56908 -0.56327 -0.55325 -0.54163 -0.52945 -0.52317 -0.51530 -0.50241 -0.50111 -0.49191 -0.48611 -0.47489 -0.47205 -0.46973 -0.45406 -0.45300 -0.45092 -0.44632 -0.43406 -0.42998 -0.42349 -0.41905 -0.41548 -0.40973 -0.40473 -0.39940 -0.39323 -0.38997 -0.38379 -0.37902 -0.37598 -0.36357 -0.36086 -0.35918 -0.35432 -0.33893 -0.32963 -0.32315 -0.31203 -0.29771 -0.29297 -0.28666 -0.27396 -0.25454 -0.23940 -0.22650 -0.21270 -0.20941 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2.01514 2.02539 2.03450 2.04701 2.05543 2.05986 2.06924 2.07833 2.09062 2.11161 2.11936 2.12867 2.13211 2.14434 2.14729 2.16701 2.17227 2.17594 2.18026 2.18463 2.19700 2.20790 2.22970 2.23417 2.25151 2.26710 2.27631 2.28530 2.28717 2.30230 2.31239 2.31640 2.32339 2.33527 2.34239 2.34885 2.35727 2.36655 2.37992 2.38711 2.39574 2.40401 2.42272 2.43556 2.43784 2.44725 2.45246 2.45963 2.47709 2.48528 2.49561 2.50094 2.51070 2.51887 2.53468 2.54124 2.55445 2.56634 2.57379 2.59074 2.60115 2.62159 2.62312 2.63458 2.64158 2.66068 2.66607 2.67134 2.67988 2.68923 2.69126 2.70057 2.70488 2.73186 2.74196 2.74914 2.75647 2.77313 2.78666 2.78906 2.80602 2.81490 2.81939 2.84562 2.85291 2.86997 2.87287 2.88145 2.90618 2.93690 2.94620 2.97691 2.98124 3.00604 3.02071 3.02597 3.04527 3.05148 3.06145 3.08014 3.11499 3.12360 3.12873 3.14159 3.20743 3.23018 3.24021 3.25212 3.26054 3.28763 3.32001 3.32899 3.36579 3.40715 3.42888 3.44800 3.52077 3.54031 3.57708 3.62178 3.65556 3.91011 3.92481 4.00052 4.01738 4.06908 4.08158 4.10550 4.13490 4.15868 4.19015 4.22175 4.27862 4.30790 4.33411 4.34758 4.40260 4.40912 4.41481 4.45994 4.46376 4.48003 4.49924 4.61173 4.68803 4.69583 4.85067 4.89034 5.55354 5.66908 5.74737 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.004169 -0.302967 -0.293844 -0.295291 -0.569546 -0.580775 -0.665665 -0.645644 -0.568800 -0.603181 -0.541588 -0.643143 0.102278 -0.014746 -0.020145 0.324337 -0.210846 0.350043 0.320143 -0.010998 -0.193475 0.350244 0.098561 -0.084088 0.305204 0.348347 0.481457 -0.153601 0.419732 0.332045 0.334161 0.293496 0.293926 0.115949 0.122095 0.125766 0.137366 0.126637 0.119527 0.138086 0.154774 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F F O O O O N N N N C C C C C C C C C C C C C C C C C C 0.004169 -0.302967 -0.293844 -0.295291 -0.235385 -0.580775 -0.665665 -0.645644 -0.568800 -0.603181 -0.541588 -0.055720 0.218227 0.233116 0.243858 0.324337 -0.210846 0.350043 0.320143 -0.010998 -0.073948 0.350244 0.236646 -0.084088 0.305204 0.348347 0.481457 0.001172 0.419732 0.332045 -1.00000 400.359 -17.085 304.076 42.449 100.794 314.193 505.319 -16.812 340.400 43.458 94.372 371.176 -5.9767 -0.0013 -0.0006 0.0009 2.7650 5.8836 18.8591 22.5043 30.3813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3476 22.3237 29.6963 35.6177 44.8928 53.3262 58.0170 79.1814 88.9270 111.3991 119.7020 159.8633 163.9558 184.0859 204.3977 210.1554 222.1584 244.3745 249.1319 266.6064 280.1858 285.7610 296.7024 307.0886 312.3996 348.2436 353.4289 370.9639 374.0082 375.3264 395.6421 426.2450 428.4309 442.1016 464.5749 480.3334 482.4310 499.6885 518.8630 519.3092 524.5432 557.6153 576.1804 629.9064 644.6592 662.8266 679.1787 687.5827 698.0839 710.8551 728.1238 743.1011 755.0840 772.2955 805.8963 818.2382 821.8532 857.7053 879.7753 886.9687 896.4137 914.6971 940.8947 949.7671 973.4523 999.5069 1009.1119 1079.3133 1090.3212 1103.5658 1121.1915 1137.0078 1145.2506 1154.9305 1179.7883 1189.8591 1198.1128 1234.3088 1254.7545 1258.9653 1263.5681 1286.7721 1311.9665 1320.9838 1331.4526 1339.4934 1348.6650 1358.0121 1378.4876 1389.4470 1425.9840 1449.3162 1458.8799 1478.6012 1495.8545 1498.9293 1513.8288 1522.5895 1565.6958 1625.1419 1627.4547 1640.2943 1648.2837 1677.1403 1682.0500 1716.8532 3047.9593 3061.3828 3063.8609 3128.9989 3145.8932 3232.9072 3237.7573 3240.7932 3580.3115 3697.0808 3808.8421 12.1547 6.8898 9.6081 6.7809 8.8663 5.1144 7.9606 8.6254 5.1025 8.2739 8.9543 10.1562 7.0863 4.3007 9.5099 10.6138 10.9374 7.1945 1.6210 3.2775 6.1761 4.7833 7.1682 7.9733 6.7615 5.0774 7.6493 5.0501 5.2089 1.7599 7.4785 3.4085 13.0522 3.6436 5.5040 2.9518 8.4473 6.5260 1.7796 4.9909 3.9684 7.1020 6.3723 5.6509 6.4902 7.6905 9.5478 10.4925 8.2467 8.9939 10.0600 10.0848 6.1976 5.9042 7.9085 8.2734 5.3688 5.8795 1.4199 4.8751 1.3337 1.3484 3.3901 1.4226 4.1556 2.9651 4.3564 2.5673 4.5776 1.9746 3.1822 1.2357 2.9683 2.0661 1.6746 2.4954 1.3348 3.6249 1.2648 4.4185 7.5439 1.5032 2.4703 1.4979 1.6126 4.6474 5.2406 12.0922 6.2431 3.7481 6.6904 1.5956 8.5222 8.1132 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