Gaussian 16 GINC-EXP-1-02 WILLDESNOO Title ES64L-G16RevC.01 26-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 34 34 69 69 345 (5D, 7F) def2SVP 96 96 C1[X(C18H15P)] C1[X(C18H15P)] RPBE1PBE def2SVP FOpt # opt freq pbe1pbe/def2svp scrf=(smd,solvent=acetonitrile) em=gd3bj 247.16636099999988 0 1 AuxInfo=1/0/N:9,20,31,5,7,16,18,27,29,3,4,14,15,25,26,2,13,24,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34nPC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;/rC:-1.6182,1.8494,0;-1.9262,2.7299,1.5616;-.905,3.4872,2.1514;-3.1835,2.6501,2.1746;-1.1436,4.1685,3.3529;.0563,3.5452,1.685;-3.4226,3.3327,3.3744;-3.9607,2.0685,1.7257;-2.4024,4.0921,3.9636;-.3642,4.7466,3.8034;-4.3835,3.2744,3.8405;-2.5848,4.613,4.8802;-2.6363,.3416,-.0587;-3.0877,-.1548,-1.2889;-2.9676,-.323,1.1292;-3.874,-1.3139,-1.3304;-2.8325,.3512,-2.1963;-3.7526,-1.4825,1.0878;-2.6211,.0549,2.0688;-4.2071,-1.9778,-.1418;-4.2201,-1.6923,-2.2691;-4.0048,-1.9897,1.9954;-4.8083,-2.8628,-.1729;-2.0505,2.9277,-1.4007;-3.3501,2.9043,-1.9246;-1.0864,3.7803,-1.9551;-3.6871,3.7352,-3.001;-4.0845,2.2514,-1.5022;-1.4238,4.6118,-3.032;-.093,3.797,-1.5566;-2.7242,4.5892,-3.5545;-4.6792,3.7176,-3.4003;-.6885,5.264,-3.455;-2.9815,5.2239,-4.3763; g16 Output=PPh3.log nprocshared=16 mem=30GB chk=PPh3.chk # opt freq pbe1pbe/def2svp scrf=(smd,solvent=acetonitrile) em=gd3bj 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 2 13 24 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 1.819 1.8202 1.8197 1.4014 1.401 1.4016 1.0701 1.401 1.0694 1.4012 1.0699 1.4017 1.0695 1.0699 1.4013 1.401 1.4013 1.0698 1.4008 1.0704 1.4016 1.0697 1.4013 1.0699 1.0703 1.4015 1.4013 1.401 1.0696 1.4018 1.0705 1.401 1.0696 1.4016 1.0701 1.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 13 24 24 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 109.5097 109.4983 109.4606 119.9653 119.9963 120.0384 119.9595 120.0339 120.0066 120.0034 119.9706 120.0259 119.9995 119.9768 120.0237 119.9848 119.9981 120.0171 120.0137 120.0032 119.983 120.1291 119.8615 120.0094 119.9841 120.0143 120.0016 120.0084 120.0167 119.9749 120.0078 120.0049 119.9873 120.0199 119.9594 120.0207 119.97 120.0326 119.9974 119.8754 120.1074 120.0172 120.0284 119.9538 120.0178 119.9491 120.0468 120.0042 119.9794 120.0164 120.0042 120.0067 119.9862 120.0071 120.0192 119.9855 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 24 24 2 2 24 24 2 2 13 13 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 2 13 13 13 13 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 3 4 3 4 14 15 14 15 25 26 25 26 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 149.2664 -30.6985 -90.7065 89.3287 149.5784 -30.4553 29.5282 -150.5055 -90.4045 89.5925 29.6526 -150.3503 179.8292 -0.1819 -0.206 179.783 -179.7309 0.2251 0.3043 -179.7397 0.0028 179.9966 -179.9861 0.0077 -0.1994 179.7957 179.8446 -0.1602 0.1019 -179.9356 -179.8918 0.0706 -0.0036 -179.9661 -179.9988 0.0388 -179.842 0.1319 0.1918 -179.8343 179.9047 -0.0992 -0.129 179.8671 -0.1003 179.8973 179.9258 -0.0766 -0.0254 179.9736 179.9785 -0.0225 -0.054 179.9568 179.9484 -0.0408 0.1168 -179.8939 -179.8821 0.1071 179.8634 -0.1511 -0.1336 179.8519 -179.8481 0.1362 0.1489 -179.8668 0.0407 -179.9606 -179.9447 0.054 -0.0717 179.9204 179.944 -0.0639 0.0365 -179.9828 -179.9621 0.0185 -0.0211 179.9983 179.9869 0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 364 A 345 A 592 364 1398.7957772819 34 1.00e+00 60 F Berny optimization. local minimum Step number 50 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00207 0.00745 0.01310 0.01611 0.01713 0.01829 0.01976 0.01991 0.02023 0.02039 0.02047 0.02057 0.02063 0.02067 0.02071 0.02075 0.02076 0.02084 0.02088 0.02110 0.02121 0.02147 0.02185 0.02280 0.02331 0.02445 0.02678 0.02855 0.03484 0.09237 0.12584 0.14738 0.15204 0.15449 0.15669 0.15785 0.15898 0.15917 0.15962 0.16007 0.16014 0.16032 0.16208 0.16272 0.16459 0.16750 0.17579 0.19514 0.19934 0.21641 0.21984 0.22011 0.22065 0.22190 0.22289 0.23238 0.23793 0.24746 0.25655 0.27740 0.32227 0.32471 0.37027 0.37171 0.37220 0.37227 0.37241 0.37250 0.37262 0.37270 0.37288 0.37311 0.37450 0.37660 0.37905 0.38900 0.39485 0.40890 0.41315 0.41670 0.42159 0.42980 0.44092 0.44195 0.44316 0.44957 0.45227 0.45492 0.45633 0.45803 0.46115 0.46314 0.48318 0.48468 0.53232 -3.16743176e-06 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 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 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 3.47472 3.47453 3.47433 2.65160 2.64665 2.63330 2.06843 2.63712 2.06497 2.63824 2.06581 2.63590 2.06600 2.06567 2.65145 2.64675 2.63349 2.06839 2.63687 2.06504 2.63808 2.06582 2.63605 2.06598 2.06567 2.64656 2.65163 2.63710 2.06500 2.63331 2.06853 2.63593 2.06598 2.63824 2.06584 2.06566 1.77870 1.77872 1.78041 2.04216 2.16432 2.07669 2.10472 2.08887 2.08960 2.10057 2.09463 2.08797 2.09500 2.09105 2.09709 2.09914 2.08828 2.09576 2.09011 2.09631 2.09676 2.04260 2.16380 2.07677 2.10467 2.08877 2.08974 2.10057 2.09462 2.08799 2.09492 2.09108 2.09714 2.09909 2.08837 2.09572 2.09022 2.09637 2.09658 2.16444 2.04195 2.07678 2.10050 2.09470 2.08797 2.10468 2.08890 2.08960 2.09917 2.08827 2.09574 2.09496 2.09109 2.09709 2.09013 2.09671 2.09633 1.48924 -1.65886 -2.95821 0.17687 -2.94338 0.19124 1.50540 -1.64317 -1.66064 1.48708 0.17376 -2.96171 -3.13011 0.00830 0.01765 -3.12712 -3.14143 0.00392 -0.00647 3.13888 -0.01659 3.13487 3.12819 -0.00354 -0.00577 3.14067 3.13208 -0.00467 0.00414 -3.13251 3.13583 -0.00082 0.00698 -3.13955 -3.13947 -0.00282 -3.13119 0.00763 0.01701 -3.12736 -3.14070 0.00447 -0.00620 3.13897 -0.01631 3.13545 3.12806 -0.00337 -0.00530 3.14048 3.13273 -0.00467 0.00461 -3.13235 3.13600 -0.00096 0.00614 -3.14008 -3.13965 -0.00269 3.14035 0.00338 -0.00748 3.13873 -3.12868 0.00857 0.01871 -3.12722 -0.00528 3.14091 3.13172 -0.00528 -0.01718 3.13422 3.12876 -0.00303 0.00698 -3.13919 -3.13923 -0.00222 0.00420 -3.13281 3.13596 -0.00106 -0.00003 -0.00001 -0.00003 -0.00000 -0.00007 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 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2.64656 2.65163 2.63710 2.06500 2.63331 2.06853 2.63593 2.06598 2.63824 2.06584 2.06566 1.77870 1.77871 1.78040 2.04216 2.16432 2.07669 2.10472 2.08887 2.08959 2.10057 2.09463 2.08797 2.09500 2.09105 2.09709 2.09914 2.08828 2.09576 2.09011 2.09631 2.09676 2.04259 2.16381 2.07677 2.10467 2.08877 2.08974 2.10057 2.09463 2.08799 2.09492 2.09108 2.09714 2.09909 2.08837 2.09572 2.09022 2.09637 2.09658 2.16444 2.04195 2.07678 2.10050 2.09470 2.08798 2.10468 2.08890 2.08960 2.09916 2.08827 2.09574 2.09495 2.09110 2.09709 2.09013 2.09671 2.09633 1.48912 -1.65900 -2.95834 0.17672 -2.94338 0.19126 1.50540 -1.64314 -1.66043 1.48726 0.17396 -2.96153 -3.13013 0.00827 0.01765 -3.12713 -3.14141 0.00394 -0.00647 3.13888 -0.01659 3.13488 3.12819 -0.00353 -0.00576 3.14067 3.13208 -0.00468 0.00415 -3.13251 3.13584 -0.00082 0.00697 -3.13955 -3.13947 -0.00282 -3.13118 0.00765 0.01701 -3.12736 -3.14071 0.00446 -0.00620 3.13897 -0.01630 3.13545 3.12806 -0.00337 -0.00530 3.14048 3.13273 -0.00467 0.00461 -3.13235 3.13600 -0.00096 0.00615 -3.14008 -3.13965 -0.00270 3.14034 0.00336 -0.00747 3.13873 -3.12867 0.00858 0.01870 -3.12722 -0.00528 3.14091 3.13172 -0.00528 -0.01717 3.13423 3.12876 -0.00303 0.00698 -3.13920 -3.13923 -0.00222 0.00420 -3.13281 3.13595 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000028 0.000638 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.941243e-08 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 2 13 24 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 1.8387 1.8386 1.8385 1.4032 1.4005 1.3935 1.0946 1.3955 1.0927 1.3961 1.0932 1.3949 1.0933 1.0931 1.4031 1.4006 1.3936 1.0945 1.3954 1.0928 1.396 1.0932 1.3949 1.0933 1.0931 1.4005 1.4032 1.3955 1.0927 1.3935 1.0946 1.3949 1.0933 1.3961 1.0932 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 13 24 24 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 101.9121 101.913 102.0102 117.0072 124.0061 118.9857 120.5913 119.6834 119.725 120.354 120.0137 119.6319 120.0346 119.8085 120.1545 120.2718 119.6497 120.0779 119.7543 120.1095 120.1356 117.0321 123.9764 118.9903 120.5889 119.6776 119.7333 120.3537 120.0131 119.6329 120.0299 119.8103 120.1573 120.2689 119.655 120.0757 119.7606 120.1134 120.1255 124.0133 116.9949 118.9908 120.3499 120.0175 119.6321 120.5891 119.6852 119.7253 120.2733 119.6493 120.0769 120.0321 119.8109 120.1546 119.7558 120.1325 120.1111 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 24 24 2 2 24 24 2 2 13 13 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 2 2 2 2 13 13 13 13 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 3 4 3 4 14 15 14 15 25 26 25 26 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 85.3271 -95.0458 -169.4929 10.1342 -168.6433 10.9574 86.2529 -94.1464 -95.1477 85.2032 9.9555 -169.6937 -179.3421 0.4756 1.0113 -179.171 -179.9908 0.2244 -0.3706 179.8445 -0.9503 179.6151 179.232 -0.2026 -0.3304 179.947 179.4552 -0.2674 0.2374 -179.4795 179.67 -0.0469 0.4001 -179.8831 -179.8785 -0.1617 -179.404 0.437 0.9745 -179.1844 -179.9486 0.2562 -0.3553 179.8495 -0.9344 179.648 179.2246 -0.193 -0.3035 179.9365 179.4925 -0.2676 0.2641 -179.4705 179.6797 -0.0549 0.352 -179.9134 -179.889 -0.1544 179.929 0.1935 -0.4284 179.8361 -179.2603 0.4907 1.0722 -179.1767 -0.3025 179.9608 179.4341 -0.3027 -0.9843 179.5774 179.2648 -0.1735 0.3999 -179.8626 -179.8645 -0.127 0.2406 -179.497 179.677 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.16636099999988 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1034.8135195 4.167E-9 2.385E-5 -4.6547309,2.4890369,2.1656939,1.1761385,1.4966078,-0.2459505 C01 [X(C18H15P1)] -0.8347745 0.135309 0.1736669 0.000039449 0.000007041 -0.000004566 -0.000041021 0.000024728 0.000025740 0.000035866 0.000017415 -0.000040849 0.000052671 -0.000012537 0.000001896 -0.000025241 -0.000003885 0.000020533 -0.000016353 -0.000006305 0.000023409 -0.000066111 -0.000045303 0.000012935 -0.000017681 -0.000020137 -0.000033069 0.000057578 0.000042216 -0.000003721 0.000011176 0.000004495 -0.000002279 0.000010178 0.000002367 -0.000025268 -0.000011551 -0.000001741 -0.000001805 -0.000000096 0.000001622 0.000020291 -0.000008083 0.000013853 -0.000005095 0.000003680 0.000016017 0.000016135 0.000008624 -0.000008931 -0.000016091 0.000019480 -0.000009912 -0.000012404 -0.000005491 -0.000011621 0.000002284 -0.000002818 -0.000005348 -0.000027570 -0.000035098 0.000004809 0.000012430 0.000009530 0.000016246 -0.000000037 -0.000000651 -0.000001124 -0.000001947 0.000009015 0.000005292 -0.000004791 -0.000046360 -0.000009734 0.000006951 -0.000007022 0.000057197 0.000068940 -0.000017139 0.000021131 0.000064448 0.000030758 -0.000023915 -0.000038644 0.000016621 -0.000018365 0.000003296 0.000044175 -0.000031465 -0.000035074 -0.000010018 -0.000007402 -0.000029485 -0.000020901 0.000015757 0.000002341 -0.000005997 -0.000009192 0.000011799 -0.000011192 -0.000007607 0.000001813 0.000000025 -0.000015664 -0.000012547 247.16636099999988 AuxInfo=1/0/N:9,20,31,5,7,16,18,27,29,3,4,14,15,25,26,2,13,24,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34nPC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;/rC:-1.3229,1.896,-.2232;-1.6923,2.7526,1.3614;-.9558,2.3548,2.4875;-2.6474,3.7677,1.499;-1.1845,2.9447,3.7291;-.1969,1.572,2.3901;-2.866,4.3667,2.7402;-3.2287,4.0923,.6325;-2.1396,3.9549,3.8575;-.6076,2.6206,4.5993;-3.6138,5.1587,2.8343;-2.314,4.4243,4.8291;-2.3893,.4029,-.1051;-2.174,-.6108,-1.051;-3.3816,.2246,.8671;-2.9485,-1.7693,-1.0376;-1.3925,-.4891,-1.8075;-4.1477,-.9415,.8872;-3.5617,1.0023,1.6134;-3.9362,-1.9382,-.0655;-2.7738,-2.5485,-1.7841;-4.9185,-1.0691,1.6519;-4.5387,-2.8501,-.0484;-2.2423,2.9279,-1.4357;-3.5362,2.6399,-1.8876;-1.5863,4.065,-1.9312;-4.1639,3.4782,-2.8099;-4.0616,1.7572,-1.5148;-2.2194,4.9084,-2.842;-.5696,4.2935,-1.596;-3.5102,4.6148,-3.2856;-5.1739,3.2421,-3.1554;-1.699,5.7947,-3.2146;-4.0049,5.2711,-4.0063; Gaussian 16 GINC-EXP-1-02 WILLDESNOO Title ES64L-G16RevC.01 96 C1[X(C18H15P)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPFreq 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 0 247.16636099999988 AuxInfo=1/0/N:9,20,31,5,7,16,18,27,29,3,4,14,15,25,26,2,13,24,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34nPC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;/rC:-1.3229,1.896,-.2232;-1.6923,2.7526,1.3614;-.9558,2.3548,2.4875;-2.6474,3.7677,1.499;-1.1845,2.9447,3.7291;-.1969,1.572,2.3901;-2.866,4.3667,2.7402;-3.2287,4.0923,.6325;-2.1396,3.9549,3.8575;-.6076,2.6206,4.5993;-3.6138,5.1587,2.8343;-2.314,4.4243,4.8291;-2.3893,.4029,-.1051;-2.174,-.6108,-1.051;-3.3816,.2246,.8671;-2.9486,-1.7693,-1.0376;-1.3925,-.4891,-1.8075;-4.1477,-.9415,.8872;-3.5617,1.0023,1.6134;-3.9362,-1.9382,-.0655;-2.7738,-2.5485,-1.7841;-4.9185,-1.0691,1.6519;-4.5387,-2.8501,-.0484;-2.2423,2.9279,-1.4357;-3.5362,2.6399,-1.8876;-1.5863,4.065,-1.9312;-4.1639,3.4782,-2.8099;-4.0616,1.7572,-1.5148;-2.2194,4.9084,-2.842;-.5696,4.2935,-1.596;-3.5102,4.6148,-3.2856;-5.1739,3.2421,-3.1554;-1.699,5.7947,-3.2146;-4.0049,5.2711,-4.0063; Title Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 2 13 24 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 1.8387 1.8386 1.8385 1.4032 1.4005 1.3935 1.0946 1.3955 1.0927 1.3961 1.0932 1.3949 1.0933 1.0931 1.4031 1.4006 1.3936 1.0945 1.3954 1.0928 1.396 1.0932 1.3949 1.0933 1.0931 1.4005 1.4032 1.3955 1.0927 1.3935 1.0946 1.3949 1.0933 1.3961 1.0932 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 13 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 13 24 24 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 101.9121 101.913 102.0102 117.0072 124.0061 118.9857 120.5913 119.6834 119.725 120.354 120.0137 119.6319 120.0346 119.8085 120.1545 120.2718 119.6497 120.0779 119.7543 120.1095 120.1356 117.0321 123.9764 118.9903 120.5889 119.6776 119.7333 120.3537 120.0131 119.6329 120.0299 119.8103 120.1573 120.2689 119.655 120.0757 119.7606 120.1134 120.1255 124.0133 116.9949 118.9908 120.3499 120.0175 119.6321 120.5891 119.6852 119.7253 120.2733 119.6493 120.0769 120.0321 119.8109 120.1546 119.7558 120.1325 120.1111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 24 24 2 2 24 24 2 2 13 13 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 2 13 13 13 13 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 3 4 3 4 14 15 14 15 25 26 25 26 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 85.3271 -95.0458 -169.4929 10.1342 -168.6433 10.9574 86.2529 -94.1464 -95.1477 85.2032 9.9555 -169.6937 -179.3421 0.4756 1.0113 -179.171 -179.9908 0.2244 -0.3706 179.8445 -0.9503 179.6151 179.232 -0.2026 -0.3304 179.947 179.4552 -0.2674 0.2374 -179.4795 179.67 -0.0469 0.4001 -179.8831 -179.8785 -0.1617 -179.404 0.437 0.9745 -179.1844 -179.9486 0.2562 -0.3553 179.8495 -0.9344 179.648 179.2246 -0.193 -0.3035 179.9365 179.4925 -0.2676 0.2641 -179.4705 179.6797 -0.0549 0.352 -179.9134 -179.889 -0.1544 179.929 0.1935 -0.4284 179.8361 -179.2603 0.4907 1.0722 -179.1767 -0.3025 179.9608 179.4341 -0.3027 -0.9843 179.5774 179.2648 -0.1735 0.3999 -179.8626 -179.8645 -0.127 0.2406 -179.497 179.677 -0.0606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00207 0.00650 0.01384 0.01449 0.01478 0.01756 0.01757 0.01766 0.01848 0.01856 0.01861 0.02215 0.02221 0.02228 0.02460 0.02462 0.02464 0.02613 0.02616 0.02623 0.02749 0.02754 0.02765 0.02933 0.02937 0.02949 0.03029 0.03032 0.03040 0.08265 0.10485 0.10493 0.10518 0.11042 0.11054 0.11097 0.11565 0.11575 0.11599 0.11945 0.11955 0.11981 0.12371 0.12385 0.12412 0.15083 0.15162 0.17058 0.17108 0.17243 0.17796 0.18210 0.18428 0.18884 0.18986 0.19005 0.19079 0.19089 0.19100 0.24854 0.25194 0.25697 0.30239 0.30425 0.30470 0.35961 0.35973 0.36008 0.36359 0.36360 0.36367 0.36386 0.36390 0.36394 0.36512 0.36543 0.36547 0.36606 0.36637 0.36644 0.42719 0.42762 0.42783 0.42960 0.43051 0.43075 0.48646 0.48671 0.48680 0.48861 0.48871 0.48910 0.52577 0.52583 0.52661 Angle between quadratic step and forces= 71.35 degrees. 1 2 3 0.01131206 0.00004942 0.00000000 0.00002908 0.00000011 0.00000011 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 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 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 3.47472 3.47453 3.47433 2.65160 2.64665 2.63330 2.06843 2.63712 2.06497 2.63824 2.06581 2.63590 2.06600 2.06567 2.65145 2.64675 2.63349 2.06839 2.63687 2.06504 2.63808 2.06582 2.63605 2.06598 2.06567 2.64656 2.65163 2.63710 2.06500 2.63331 2.06853 2.63593 2.06598 2.63824 2.06584 2.06566 1.77870 1.77872 1.78041 2.04216 2.16432 2.07669 2.10472 2.08887 2.08960 2.10057 2.09463 2.08797 2.09500 2.09105 2.09709 2.09914 2.08828 2.09576 2.09011 2.09631 2.09676 2.04260 2.16380 2.07677 2.10467 2.08877 2.08974 2.10057 2.09462 2.08799 2.09492 2.09108 2.09714 2.09909 2.08837 2.09572 2.09022 2.09637 2.09658 2.16444 2.04195 2.07678 2.10050 2.09470 2.08797 2.10468 2.08890 2.08960 2.09917 2.08827 2.09574 2.09496 2.09109 2.09709 2.09013 2.09671 2.09633 1.48924 -1.65886 -2.95821 0.17687 -2.94338 0.19124 1.50540 -1.64317 -1.66064 1.48708 0.17376 -2.96171 -3.13011 0.00830 0.01765 -3.12712 -3.14143 0.00392 -0.00647 3.13888 -0.01659 3.13487 3.12819 -0.00354 -0.00577 3.14067 3.13208 -0.00467 0.00414 -3.13251 3.13583 -0.00082 0.00698 -3.13955 -3.13947 -0.00282 -3.13119 0.00763 0.01701 -3.12736 -3.14070 0.00447 -0.00620 3.13897 -0.01631 3.13545 3.12806 -0.00337 -0.00530 3.14048 3.13273 -0.00467 0.00461 -3.13235 3.13600 -0.00096 0.00614 -3.14008 -3.13965 -0.00269 3.14035 0.00338 -0.00748 3.13873 -3.12868 0.00857 0.01871 -3.12722 -0.00528 3.14091 3.13172 -0.00528 -0.01718 3.13422 3.12876 -0.00303 0.00698 -3.13919 -3.13923 -0.00222 0.00420 -3.13281 3.13596 -0.00106 -0.00003 -0.00001 -0.00003 -0.00000 -0.00007 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00008 -0.00002 -0.00015 0.00007 -0.00009 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00006 0.00005 0.00001 0.00000 0.00001 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0.001800 0.001200 YES YES NO NO -1.938537e-06 def2SVP (5D, 7F) 364 A 345 A 345 592 364 69 69 1410.0373673863 34 34 34 1.00e+00 60 F 0.000000 1.838740 0.000000 2.773636 1.403165 0.000000 2.867588 1.400544 2.415580 0.000000 4.091359 2.429158 1.393484 2.791215 0.000000 2.863891 2.165199 1.094568 3.408776 2.156953 0.000000 4.155402 2.425759 2.785820 1.395505 2.414042 3.880344 0.000000 3.031148 2.164867 3.409725 1.092735 3.883909 4.316548 2.156252 0.000000 4.643000 2.806421 2.416271 2.419828 1.396099 3.406613 1.394858 3.406711 0.000000 4.928739 3.417285 2.156697 3.884385 1.093180 2.479638 3.406685 4.977087 2.162740 0.000000 5.024112 3.413384 3.879086 2.156892 3.406465 4.973601 1.093278 2.476626 2.160890 4.312108 0.000000 5.735857 3.899526 3.407452 3.410612 2.162199 4.308874 2.161360 4.307966 1.093105 2.493601 2.491577 0.000000 1.838640 2.856084 3.547745 3.736478 4.755344 3.521259 4.902572 3.854909 5.327370 5.497587 5.723415 6.365853 0.000000 2.773844 4.167011 4.774936 5.088962 6.039038 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6.262307 6.777731 7.107516 7.969613 6.446686 8.258096 7.053017 8.644009 8.532929 9.008870 9.634350 3.417315 3.884472 2.156739 3.406724 4.977187 1.093196 2.479719 2.162751 4.312116 0.000000 5.735546 6.364234 7.744156 5.866113 8.555907 8.312511 6.901515 4.848779 8.188492 9.624088 6.852758 9.035544 6.444307 6.832543 7.043145 7.713431 6.696253 7.909672 7.071044 8.216365 8.221991 8.546848 9.050089 3.899438 3.410601 3.407439 2.161338 4.307952 2.162209 4.308930 1.093102 2.491516 2.493631 0.000000 C18H15P C1 1 C1 1 C1 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 0 247.16636099999988 AuxInfo=1/0/N:9,20,31,5,7,16,18,27,29,3,4,14,15,25,26,2,13,24,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34nPC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;/rC:-.0015,.0023,-1.2474;.3696,-1.6051,-.4352;-.2272,-2.7497,-.9853;1.2073,-1.745,.6785;-.0079,-4.0047,-.4207;-.873,-2.6552,-1.8639;1.4364,-3.0042,1.2347;1.6828,-.8652,1.1188;.8274,-4.1348,.6904;-.4844,-4.8871,-.8559;2.0931,-3.1003,2.1035;1.0069,-5.1198,1.129;-1.5779,.484,-.4329;-2.2823,1.5604,-.9933;-2.1066,-.161,.6923;-3.4795,1.9956,-.4282;-1.8862,2.064,-1.8807;-3.312,.2677,1.2494;-1.5732,-1.0027,1.1408;-3.9986,1.3475,.694;-4.0148,2.8391,-.8719;-3.7148,-.2448,2.1271;-4.942,1.6822,1.1331;1.2071,1.1254,-.436;.9114,1.9215,.6777;2.4966,1.1782,-.9867;1.8896,2.7467,1.2342;-.0882,1.8955,1.1183;3.4761,1.9927,-.4218;2.7361,.571,-1.8654;3.1733,2.7814,.6896;1.6461,3.3638,2.1031;4.4786,2.0188,-.857;3.9383,3.427,1.1288; 0.3585526 0.3573807 0.2119814 1 -1034.81351952 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1805510204. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.37D+02 5.90D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.77D+01 8.16D-01. 102 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.13D-01 6.64D-02. 102 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.59D-03 5.19D-03. 102 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 4.20D-06 2.33D-04. 95 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 5.46D-09 7.35D-06. 25 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 6.10D-12 3.19D-07. 3 vectors produced by pass 7 Test12= 1.90D-14 1.00D-09 XBig12= 6.14D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 633 with 105 vectors. Isotropic polarizability for W= 0.000000 307.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4471.900S 2024-04-26T18:28:57.000 -77.20283 -10.24900 -10.24899 -10.24892 -10.24297 -10.24295 -10.24293 -10.24207 -10.24204 -10.24202 -10.24055 -10.24051 -10.24050 -10.23994 -10.23994 -10.23994 -10.23973 -10.23973 -10.23972 -6.61255 -4.75295 -4.75294 -4.74804 -0.88408 -0.87532 -0.87531 -0.79247 -0.76476 -0.76472 -0.76314 -0.75863 -0.75861 -0.66699 -0.62136 -0.62124 -0.61917 -0.60858 -0.60856 -0.57235 -0.53192 -0.53190 -0.50556 -0.47197 -0.47188 -0.47153 -0.45800 -0.45798 -0.45027 -0.43391 -0.43316 -0.43315 -0.42100 -0.42088 -0.39031 -0.38728 -0.38714 -0.37549 -0.35520 -0.35518 -0.35461 -0.33530 -0.33523 -0.29410 -0.27617 -0.27601 -0.27581 -0.26821 -0.26817 -0.22979 -0.02492 -0.02477 -0.02037 -0.00677 -0.00206 -0.00198 0.06737 0.06762 0.08429 0.10071 0.10076 0.11976 0.12402 0.12417 0.13457 0.14456 0.14461 0.14594 0.15346 0.15361 0.16879 0.17273 0.17756 0.17772 0.18702 0.18712 0.20099 0.25722 0.28355 0.28401 0.29316 0.29819 0.29837 0.29945 0.30333 0.30358 0.31920 0.31960 0.33430 0.37152 0.38425 0.38484 0.39558 0.39615 0.39874 0.41788 0.42026 0.42068 0.43007 0.44127 0.44493 0.44507 0.45583 0.45602 0.45777 0.47692 0.47701 0.49310 0.49648 0.49662 0.49707 0.50184 0.50215 0.51619 0.52893 0.52906 0.53006 0.55887 0.55919 0.55996 0.57285 0.57310 0.59372 0.61315 0.61686 0.61702 0.61943 0.65539 0.65600 0.65968 0.66006 0.66520 0.66966 0.67916 0.67945 0.68539 0.68609 0.68635 0.70411 0.70521 0.71221 0.71240 0.72099 0.72375 0.72443 0.72570 0.73472 0.75008 0.75037 0.75113 0.75650 0.75668 0.77813 0.77853 0.77932 0.78938 0.80812 0.80839 0.80880 0.82383 0.82451 0.84766 0.86854 0.86862 0.88205 0.92740 0.92756 0.94059 0.97744 0.97790 0.98370 1.00394 1.00431 1.02890 1.02931 1.04126 1.09172 1.11368 1.11480 1.17132 1.17178 1.17621 1.20341 1.20377 1.22353 1.24466 1.24820 1.24857 1.25570 1.25580 1.25722 1.26948 1.28414 1.28444 1.28665 1.31419 1.31436 1.31906 1.32681 1.32976 1.33010 1.37322 1.37382 1.51725 1.53943 1.53959 1.56108 1.56348 1.56471 1.67664 1.67674 1.67973 1.69842 1.69843 1.70669 1.72001 1.72013 1.72734 1.74910 1.75624 1.75644 1.75939 1.75957 1.76337 1.76895 1.77301 1.77422 1.77452 1.78162 1.78177 1.80742 1.80909 1.80958 1.83969 1.84362 1.84383 1.86521 1.86541 1.89503 1.90938 1.90970 1.92797 1.96143 1.96146 1.96162 1.96731 1.97426 1.97437 1.99414 1.99442 1.99504 2.00355 2.00377 2.00831 2.03479 2.07893 2.07901 2.11724 2.12077 2.12087 2.15609 2.15821 2.15870 2.16465 2.20045 2.20086 2.20265 2.23896 2.23919 2.29483 2.29643 2.29655 2.30730 2.31117 2.31134 2.31940 2.31982 2.32090 2.34484 2.34944 2.34985 2.35975 2.36568 2.36576 2.37751 2.42110 2.42150 2.53929 2.54036 2.54049 2.62243 2.62484 2.62509 2.63304 2.63891 2.63900 2.65283 2.65322 2.65322 2.74506 2.74509 2.74828 2.75656 2.76060 2.76077 2.83545 2.84078 2.84144 2.88524 2.89705 2.89798 2.89815 2.90294 2.90308 3.03872 3.05337 3.05348 3.12840 3.12843 3.13569 3.22213 3.22238 3.22247 3.61563 3.62345 3.62348 1-A. 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 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H 0.373311 -0.226071 -0.009946 -0.020053 -0.041685 0.044130 -0.036078 0.050386 -0.036598 0.051231 0.048683 0.051521 -0.226230 -0.009822 -0.019514 -0.041619 0.044049 -0.035851 0.050038 -0.036382 0.051212 0.048687 0.051560 -0.225949 -0.020391 -0.010221 -0.035920 0.050172 -0.041641 0.044196 -0.036589 0.048671 0.051189 0.051526 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 18 20 24 25 26 27 29 31 P C C C C C C C C C C C C C C C C C C 0.373311 -0.226071 0.034184 0.030333 0.009546 0.012606 0.014923 -0.226230 0.034226 0.030523 0.009592 0.012835 0.015178 -0.225949 0.029781 0.033974 0.012752 0.009548 0.014938 -0.00000 329.437 -0.354 328.124 0.545 -0.029 264.859 334.349 -0.405 333.003 0.615 -0.030 296.325 -7.9393 -3.3729 -0.0016 0.0009 0.0011 6.5669 22.6515 28.1276 46.5863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4430 28.1216 46.5367 52.6048 53.5591 66.2623 187.1738 203.6816 203.8773 252.0359 265.2594 266.3000 410.1373 410.8470 412.7379 416.5202 439.0721 439.2394 512.9051 513.4970 521.9843 627.0735 627.1821 627.4659 698.2848 714.8404 715.1312 723.3295 723.6724 724.2875 775.4039 776.0521 776.7053 874.1126 874.1565 874.3615 951.5282 951.9475 952.2968 1012.4462 1012.6045 1012.9744 1014.1566 1014.4050 1014.8640 1036.7506 1036.8962 1037.6309 1056.0544 1056.2615 1056.6492 1099.1910 1099.6421 1100.9221 1124.3885 1124.7365 1129.9856 1154.5746 1155.1472 1156.2636 1182.1237 1182.6349 1184.0864 1315.7125 1318.0293 1318.9306 1384.4701 1387.4038 1387.7093 1467.3176 1468.8152 1469.3313 1513.4858 1513.6777 1514.4147 1652.0621 1653.2771 1653.5935 1668.7303 1668.8592 1670.6922 3192.6989 3193.2205 3194.7776 3204.5649 3204.7274 3204.8066 3212.5624 3212.7168 3212.9875 3219.0500 3219.2825 3219.4330 3227.2409 3227.2974 3227.5304 3.7486 3.7399 3.7436 5.1685 5.1850 5.1342 4.4962 4.5855 4.5924 5.4941 4.6891 4.7002 2.8739 2.8707 4.7140 3.4110 7.6164 7.6052 3.8842 3.8731 4.0316 6.3524 6.3501 6.3608 6.3499 6.3409 6.3113 1.5849 1.5788 1.5837 2.0042 2.0176 2.0123 1.2510 1.2509 1.2509 1.3821 1.3821 1.3815 3.2549 3.2574 2.0949 1.7217 1.7653 2.3654 1.3406 1.3403 1.3405 2.4526 2.4664 2.4746 1.4687 1.4657 1.4730 2.9574 2.9393 2.8809 1.0605 1.0612 1.0623 1.1079 1.1071 1.1061 1.3710 1.3521 1.3540 6.5722 7.1366 7.0810 2.4185 2.4333 2.4267 2.3095 2.3247 2.3162 6.3334 6.3813 6.3615 6.4036 6.3931 6.4198 1.0902 1.0901 1.0898 1.0879 1.0878 1.0877 1.0921 1.0921 1.0922 1.0967 1.0965 1.0965 1.1011 1.1011 1.1011 0.0011 0.0017 0.0048 0.0084 0.0088 0.0133 0.0928 0.1121 0.1125 0.2056 0.1944 0.1964 0.2848 0.2855 0.4731 0.3487 0.8651 0.8645 0.6020 0.6017 0.6472 1.4717 1.4717 1.4755 1.8242 1.9090 1.9017 0.4886 0.4872 0.4895 0.7100 0.7159 0.7153 0.5632 0.5632 0.5635 0.7373 0.7379 0.7382 1.9658 1.9679 1.2665 1.0433 1.0703 1.4354 0.8490 0.8490 0.8504 1.6116 1.6212 1.6279 1.0455 1.0442 1.0519 2.2029 2.1908 2.1673 0.8330 0.8343 0.8368 0.9122 0.9123 0.9137 1.3983 1.3839 1.3877 7.4221 8.0936 8.0342 3.0679 3.0930 3.0868 3.1170 3.1383 3.1298 10.1845 10.2766 10.2487 10.5063 10.4906 10.5575 6.5476 6.5492 6.5538 6.5822 6.5821 6.5824 6.6407 6.6412 6.6430 6.6955 6.6953 6.6959 6.7569 6.7571 6.7581 0.3605 0.3410 0.1020 0.1714 0.1897 0.6748 0.5772 1.9877 1.9683 1.5306 0.8595 0.8874 2.0158 2.0123 1.8530 0.5708 11.9883 11.9271 53.0690 53.2563 44.8703 0.5736 0.6327 0.7164 2.0852 7.4033 7.8832 76.3295 73.7589 73.8514 24.3929 32.5059 31.6526 0.3349 0.3152 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