Gaussian 16 GINC-EXP-2-22 APOTLURI1 Title Card Required ES64L-G16RevC.01 18-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 38 38 (5D, 7F) 6-311G(d,p) RM062X 6-311G(d,p) FTS # opt=(calcfc,ts,modredundant,noeigen) freq 6-311g(d,p) nosymm m062x 386.18109999999984 2 1 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,31,21,3,4,8,10,19,28,30,18,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:38nC3C3C3C3NHHC3O1C3NCHHCHHCC3NCHCHHHSCC3CC3HC3C3HBrHH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s18s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;s11;/rC:-3.9413,-2.5942,1.1989;-2.5825,-2.6033,.9214;-2.2045,-1.2539,.8367;-3.3234,-.4613,1.0364;-4.363,-1.2978,1.2672;-5.3146,-1.0009,1.4737;-4.634,-3.4093,1.3499;-3.2762,.9596,.8748;-4.1447,1.7786,1.0008;-.8927,-.7954,.4739;.0222,-1.7237,.405;-.1816,-3.1187,.896;.5892,-3.7274,.4267;.0032,-3.0892,1.9741;-1.5795,-3.6681,.6043;-1.6703,-3.9562,-.4465;-1.7219,-4.5691,1.2019;-.7002,.6384,.2138;-1.8784,1.4449,.4046;-1.8448,2.7273,.2146;-.6044,3.3785,-.1708;-.7706,4.4348,-.3625;.0024,2.5868,-1.328;.8903,3.1037,-1.6965;-.7103,2.4625,-2.1453;-2.7017,3.2509,.4281;.5169,3.1398,1.2633;.4451,1.2737,-.6996;1.3229,.3848,-1.4946;.7906,1.4871,.7053;2.4149,-.1525,-.9196;1.1117,.2524,-2.5496;1.8794,.7232,1.313;2.693,.0095,.5119;2.0923,.8516,2.3678;3.6006,-1.2186,-1.9061;3.5767,-.4699,.9185;.9525,-1.4855,.1022; g16 Output=A2Cation_Cyclopropane_TS1.log nprocshared=32 mem=64GB # opt=(calcfc,ts,modredundant,noeigen) freq 6-311g(d,p) nosymm m062x 1/5=1,10=4,11=1,18=120,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required The following ModRedundant input section has been read: B 18 30 F 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 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 38 13 14 15 16 17 19 28 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.387 1.3649 1.0802 1.4039 1.4968 1.3856 1.4362 1.3542 1.4308 1.018 1.2004 1.5525 1.3052 1.47 1.4928 1.0069 1.0885 1.0942 1.53 1.0933 1.0905 1.4405 1.5967 1.7845 1.2968 1.4529 1.0267 1.0864 1.5278 1.8361 1.0915 1.0915 1.5216 1.7657 1.4808 1.4624 1.346 1.0841 1.4623 1.4672 1.8751 1.3465 1.0837 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 18 18 23 23 29 28 28 31 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 28 28 29 29 29 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 38 38 13 14 15 14 15 15 12 16 17 16 17 17 19 28 30 28 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 23 29 29 30 30 31 32 32 27 33 28 33 33 34 36 36 34 35 35 33 37 37 108.5967 130.6378 120.7654 105.6358 134.7155 119.3809 108.8898 124.6077 126.2541 106.9226 121.6801 131.1471 109.9408 125.1654 124.8887 129.9308 111.9801 118.0273 115.2516 118.4037 126.3442 123.4719 119.684 116.4975 106.5049 106.0084 113.4282 108.6774 111.3391 110.6023 108.4406 109.5971 112.5895 110.7187 108.1525 107.3458 114.5532 125.6799 121.6364 116.0889 112.3715 126.9795 112.14 120.8604 120.2815 116.8839 122.6213 110.6128 107.9214 104.8285 115.5258 110.959 106.3607 109.4753 111.52 104.4727 109.4068 108.1502 113.6381 88.2532 111.7715 119.5724 117.9548 109.8522 117.5985 119.4189 118.7013 121.6767 113.7458 119.2167 113.7999 118.2314 119.93 121.7704 121.0109 117.1443 118.6527 119.2669 121.548 121.6329 118.1316 120.2343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 3 11 11 11 10 10 10 38 38 38 11 11 11 13 13 13 14 14 14 10 10 28 28 30 30 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 21 24 24 24 25 25 25 21 21 21 18 18 23 23 30 30 23 23 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 28 28 28 28 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 38 12 38 19 28 30 19 28 30 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 29 23 29 27 33 27 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 18 29 30 18 29 30 18 29 30 18 28 33 31 32 31 32 31 32 27 33 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 37 0.4599 -173.29 -179.6623 6.5877 0.3023 -178.9083 -179.5898 1.1997 -1.0434 -175.6169 173.8631 -0.7105 -159.6482 79.3828 -40.0162 27.2621 -93.707 146.894 1.2349 -173.6191 175.696 0.842 -9.5887 170.181 176.7817 -3.4486 -0.9489 178.2643 173.2334 -7.5534 179.5414 2.5046 6.0847 -170.9521 -3.7683 177.869 178.8055 0.4428 -10.6984 176.3034 169.5532 -3.445 2.0924 -155.3134 142.7112 -178.1662 24.428 -37.5475 161.8914 -82.483 39.07 -24.9046 90.721 -147.726 -43.6941 76.5793 -166.0685 -163.8066 -43.5332 73.819 75.252 -164.4746 -47.1224 1.4539 179.6871 161.1202 -20.6466 -142.8027 35.4305 151.114 7.3084 -5.9871 -149.7927 -143.3921 3.5528 -2.0065 144.9384 177.2639 2.4321 -1.2125 -176.0442 175.5959 48.3303 -64.7403 -9.8781 -137.1436 109.7857 175.0212 53.8036 -69.3513 50.6564 -70.5612 166.2839 -72.9378 165.8446 42.6897 78.3221 -162.2459 -35.8492 47.7394 -167.8128 -29.2903 164.2889 -51.2633 87.2592 -74.0309 70.4168 -151.0607 -44.613 19.2513 168.093 -85.1781 99.9118 133.1999 -41.7102 -2.1359 -177.0461 3.0259 -145.2381 141.7139 -6.5502 6.1223 -177.1029 -179.1241 -2.3494 79.0699 -109.1656 -135.449 36.3155 11.4406 -176.7949 -1.1476 178.4502 -178.0413 1.5565 -7.7069 172.7037 -179.2752 1.1353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 38 1.00e+00 60 F Berny optimization. saddle point Step number 25 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00854 0.00343 0.00596 0.00660 0.00798 0.00898 0.00916 0.01031 0.01047 0.01166 0.01278 0.01493 0.01604 0.01685 0.01754 0.01818 0.01900 0.01912 0.02025 0.02435 0.02678 0.02883 0.03007 0.03220 0.03394 0.03835 0.04049 0.04116 0.04152 0.04325 0.04840 0.04984 0.05046 0.05305 0.06211 0.06244 0.06774 0.07356 0.07530 0.08143 0.08471 0.09086 0.09706 0.10753 0.10987 0.11242 0.11273 0.11339 0.11762 0.12015 0.12200 0.12728 0.13266 0.14459 0.14675 0.15719 0.15978 0.16265 0.17399 0.18628 0.18900 0.19293 0.19396 0.20258 0.21340 0.21569 0.23009 0.23328 0.24493 0.24785 0.25341 0.25817 0.25926 0.28426 0.29565 0.30665 0.30735 0.31439 0.32051 0.32437 0.33589 0.33945 0.34220 0.34475 0.34542 0.34912 0.35029 0.35365 0.35763 0.36415 0.36454 0.36471 0.36573 0.37197 0.37845 0.40429 0.41286 0.41875 0.45031 0.45588 0.49632 0.53456 0.54429 0.55547 0.58556 0.58820 0.91325 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 4.551074353e-08 -4.80522370e-08 Linear search 1 2 1 0.00025126 0.00000006 0.00000002 0.00000005 0.00000001 0.00000001 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 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 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2.05928 1.98604 2.07190 2.09725 2.12595 2.11674 2.03950 2.07018 2.08302 2.12193 2.12298 2.06031 2.09971 0.00912 -3.10424 -3.13690 0.03293 -0.00101 3.13240 -3.13869 -0.00528 -0.01386 -3.08989 3.10324 0.02721 3.09892 0.98115 -1.06635 -0.01067 -2.12843 2.10725 0.01343 -3.07920 3.08876 -0.00386 0.00481 -3.14138 -3.06026 0.07674 -0.00765 -3.14110 3.07883 -0.05462 3.12492 -0.01732 0.04548 -3.09676 -0.03772 -3.09544 3.10331 0.04559 -0.05531 3.05007 3.09124 -0.08656 -0.11712 -2.89749 2.29946 3.01939 0.23902 -0.84721 2.22581 -2.08068 0.06994 -0.88088 1.09581 -3.03675 -0.03097 2.09343 -2.16297 -2.13801 -0.01361 2.01318 2.06963 -2.08916 -0.06237 0.10461 -3.12756 2.91862 -0.31355 -2.38605 0.66496 2.63514 0.11347 -0.13796 -2.65963 -2.50932 0.04989 -0.07206 2.48716 3.01294 0.00461 -0.05048 -3.05882 3.07131 0.84316 -1.12663 -0.21162 -2.43977 1.87362 3.06241 0.94739 -1.19893 0.88285 -1.23217 2.90469 -1.27473 2.89345 0.74712 1.36574 -2.83591 -0.63038 0.83889 -2.89930 -0.51020 2.87347 -0.86473 1.52437 -1.28297 1.26203 -2.63206 -0.76609 0.34124 2.96238 -1.45511 1.79092 2.33901 -0.69816 0.00428 -3.03288 0.04776 -2.56510 2.43919 -0.17367 0.12018 -3.07108 -3.12925 -0.03733 1.38375 -1.89168 -2.36682 0.64093 0.22056 -3.05487 -0.07587 3.08629 3.11330 -0.00772 -0.09752 3.02304 -3.10216 0.01840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.001560 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.664028e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 38 13 14 15 16 17 19 28 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3881 1.3638 1.0793 1.3984 1.4963 1.3865 1.4333 1.3537 1.4304 1.0145 1.2005 1.5506 1.2995 1.4725 1.4916 1.0139 1.0902 1.0908 1.552 1.0907 1.0907 1.4381 1.5859 1.7845 1.2976 1.4527 1.0258 1.0863 1.5266 1.8376 1.0912 1.0916 1.522 1.7618 1.4855 1.4649 1.3466 1.0841 1.4601 1.4669 1.8745 1.345 1.0835 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0007|-DE/DX = 0.0018|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 18 18 23 23 29 28 28 31 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 28 28 29 29 29 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 38 38 13 14 15 14 15 15 12 16 17 16 17 17 19 28 30 28 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 23 29 29 30 30 31 32 32 27 33 28 33 33 34 36 36 34 35 35 33 37 37 108.6448 130.5175 120.8372 105.6275 132.5169 121.8366 108.9877 125.0263 125.8684 106.9081 121.9528 131.0652 109.8256 125.3046 124.8679 129.9285 111.9818 118.0896 116.0364 118.4916 125.4714 127.3339 118.4551 114.182 105.2578 105.0428 117.2765 107.4306 110.6728 110.5644 112.387 109.6303 110.121 108.9704 108.6962 106.8736 114.4965 125.6276 121.6193 116.7699 111.2592 126.8691 112.0771 120.8795 120.1919 116.7341 122.6069 110.7323 108.3736 104.2218 115.5149 111.0458 106.2568 109.4122 111.4043 104.4711 109.4716 108.3631 113.5445 88.271 111.8035 120.785 117.3307 109.7846 117.0515 119.4364 118.5633 121.7191 114.1935 117.9849 113.7914 118.7126 120.1637 121.808 121.28 116.8546 118.6127 119.3483 121.5779 121.6379 118.0471 120.3044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 3 11 11 11 10 10 10 38 38 38 11 11 11 13 13 13 14 14 14 10 10 28 28 30 30 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 21 24 24 24 25 25 25 21 21 21 18 18 23 23 30 30 23 23 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 28 28 28 28 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 38 12 38 19 28 30 19 28 30 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 29 23 29 27 33 27 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 18 29 30 18 29 30 18 29 30 18 28 33 31 32 31 32 31 32 27 33 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 0.5206 -177.8618 -179.7317 1.8859 -0.0568 179.4726 -179.8334 -0.304 -0.7924 -177.0371 177.8042 1.5595 177.5316 56.1866 -61.1281 -0.6347 -121.9797 120.7056 0.7683 -176.4274 176.9735 -0.2222 0.2868 -179.9796 -175.3302 4.4034 -0.4385 -179.9704 176.4053 -3.1266 179.0434 -0.9961 2.6028 -177.4367 -2.1586 -177.3501 177.807 2.6155 -3.1653 174.7494 177.1222 -4.9631 -6.7179 -166.0255 131.738 172.9882 13.6806 -48.5559 127.5083 -119.2369 3.9793 -50.482 62.7728 -174.011 -1.7397 119.982 -123.8913 -122.4714 -0.7497 115.3769 118.6134 -119.6649 -3.5383 5.9964 -179.1965 167.2313 -17.9616 -136.704 38.1031 150.9844 6.5019 -7.9066 -152.3891 -143.7731 2.8582 -4.1315 142.4998 172.6234 0.2619 -2.8951 -175.2566 175.974 48.3098 -64.5506 -12.1274 -139.7916 107.3481 175.4632 54.282 -68.6932 50.5831 -70.5981 166.4268 -73.0364 165.7824 42.8073 78.2509 -162.4862 -36.1189 48.0648 -166.116 -29.2327 164.6377 -49.5431 87.3401 -73.5083 72.3109 -150.8058 -43.8926 19.5524 169.7359 -83.3659 102.6177 134.0192 -39.9971 0.2512 -173.7652 2.7361 -146.9736 139.7533 -9.9564 6.8855 -175.9598 -179.2934 -2.1388 79.2816 -108.3843 -135.612 36.7221 12.6374 -175.0286 -4.3527 176.8292 178.373 -0.4452 -5.5823 173.2096 -177.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 0 386.18109999999984 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2.535232 2.883532 1.460108 2.455779 3.967456 0.000000 7.004632 5.763328 4.963577 5.946595 7.075107 7.981235 7.957121 5.982678 7.011256 3.635833 3.203206 4.235567 4.614373 3.977674 5.561140 6.359950 5.932817 3.440632 4.760099 5.283322 4.769489 5.699176 4.170330 4.238399 4.978571 6.267742 3.885300 2.854304 2.459193 2.412846 1.466949 3.455179 1.344992 0.000000 6.714137 5.715530 4.835263 5.511677 6.592079 7.373674 7.653892 5.430710 6.309632 3.862686 3.945716 4.944020 5.690961 4.610934 5.858770 6.855830 6.021549 3.509177 4.412692 4.833018 4.487532 5.348708 4.597677 4.828859 5.555529 5.643766 2.998655 3.509605 3.967034 2.203787 3.450826 5.050928 1.083508 2.123500 0.000000 8.412755 7.064398 6.494967 7.632801 8.684788 9.644714 9.285710 7.776530 8.843515 5.140043 4.283955 4.944861 4.657103 4.836239 6.481834 6.895626 7.017366 5.160473 6.538166 7.059865 6.455053 7.291514 5.263924 5.084131 5.685771 8.083250 6.175374 4.204392 2.819270 4.685298 1.874494 2.969077 4.129423 2.854816 4.975681 0.000000 7.596728 6.322927 5.694817 6.754748 7.796604 8.723144 8.483405 6.906495 7.952504 4.450069 3.824803 4.561308 4.909701 4.057546 5.924184 6.724358 6.139656 4.445043 5.763021 6.315573 5.795843 6.696453 5.231108 5.219811 6.045746 7.281914 4.748887 3.937213 3.409939 3.408133 2.195969 4.314971 2.110764 1.083971 2.459437 2.912696 0.000000 5.150784 3.817547 3.248984 4.480401 5.442985 6.424038 6.057400 4.914168 6.084307 1.993069 1.013949 2.119467 2.353049 2.422831 3.485909 4.096547 4.152335 2.656475 4.042003 5.008755 5.066241 6.127002 4.277816 4.797011 4.620973 5.943264 4.881178 2.809425 2.300438 3.130053 2.180079 2.916247 2.901002 2.482995 3.728363 3.278727 3.118394 0.000000 0.2880334 0.1557822 0.1110760 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 4.50D-14 1.00D-09 XBig12= 1.41D-01 1.22D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.50D-14 1.00D-09 XBig12= 1.58D-02 2.22D-02. 111 vectors produced by pass 2 Test12= 4.50D-14 1.00D-09 XBig12= 3.81D-04 4.46D-03. 111 vectors produced by pass 3 Test12= 4.50D-14 1.00D-09 XBig12= 3.56D-06 3.03D-04. 111 vectors produced by pass 4 Test12= 4.50D-14 1.00D-09 XBig12= 2.16D-08 1.58D-05. 111 vectors produced by pass 5 Test12= 4.50D-14 1.00D-09 XBig12= 9.94D-11 7.90D-07. 105 vectors produced by pass 6 Test12= 4.50D-14 1.00D-09 XBig12= 4.00D-13 5.77D-08. 27 vectors produced by pass 7 Test12= 4.50D-14 1.00D-09 XBig12= 1.51D-15 3.31D-09. 7 vectors produced by pass 8 Test12= 4.50D-14 1.00D-09 XBig12= 7.95D-16 1.93D-09. 6 vectors produced by pass 9 Test12= 4.50D-14 1.00D-09 XBig12= 3.69D-15 2.86D-09. 6 vectors produced by pass 10 Test12= 4.50D-14 1.00D-09 XBig12= 8.55D-15 5.32D-09. 2 vectors produced by pass 11 Test12= 4.50D-14 1.00D-09 XBig12= 2.12D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 819 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 7 1 1 6 8 6 7 6 1 1 6 1 1 6 6 7 6 1 6 1 1 1 16 6 6 6 6 1 6 6 1 35 1 1 -0.000434011 -0.000173073 0.000451112 -0.000554404 0.000146994 0.000352944 0.000878936 -0.000121529 -0.000192354 0.000063416 -0.000316235 0.000076194 -0.002471701 0.000634193 0.001446502 0.002694477 -0.000715902 -0.000988243 0.000495418 0.000410739 -0.000335844 -0.000563149 0.000984107 0.000023207 0.000503787 -0.000205315 0.000216296 0.000450511 -0.000914840 -0.000950281 -0.004644329 0.000265369 0.001182317 0.000862345 -0.000316153 -0.000353002 -0.000229688 0.000058306 0.000266167 -0.000131385 0.000046854 -0.000254862 -0.000045299 0.000117425 0.000074676 -0.000012314 0.000020754 -0.000383944 0.000025469 0.000080517 0.000149183 -0.001287083 -0.000395490 -0.000412965 0.000384489 -0.000624955 -0.000347946 -0.000592233 0.000320898 0.000357931 0.000019428 -0.000144315 0.000081619 0.000057938 -0.000048125 -0.000070978 0.000200831 -0.000125758 -0.000041654 -0.000004198 -0.000053133 0.000142187 -0.000121563 0.000086603 0.000020709 0.000379517 -0.000505644 -0.000143841 -0.000181656 -0.000416057 -0.000264666 0.000228705 0.000065271 0.000518038 0.000002129 -0.000049313 -0.000011207 0.001184742 0.001098184 -0.000238145 -0.000070941 -0.000217904 -0.000197426 0.000030872 0.000093750 0.000160405 -0.000102559 -0.000203260 -0.000002832 -0.000383282 -0.000131645 0.000391621 0.000078607 0.000047907 -0.000155657 0.000362291 0.000320934 0.000483382 -0.000039497 0.000202142 -0.000134510 0.002965384 0.000677699 -0.000914132 0.004644329 0.000760202 7 -3905.41830367 PT75946S 2025-08-18T19:07:15.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 31 33 34 36 C C C C N C O C N C C C C N C C S C C C C C C Br 0.389324 -0.102804 -0.208328 0.239799 -0.148261 0.363576 -0.267924 0.514789 -0.177431 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3.21679 3.24731 3.27660 3.30358 3.32348 3.36309 3.37841 3.38778 3.39588 3.41864 3.43693 3.45148 3.49544 3.52850 3.57872 3.59688 3.60664 3.63509 3.70321 3.70825 3.77009 3.78467 3.81940 3.85130 3.86848 3.93391 3.93944 3.99464 4.06042 4.06211 4.09478 4.10912 4.17673 4.19537 4.29963 4.45715 4.46945 4.49615 4.59265 4.61906 4.69521 4.75404 4.76112 4.89350 4.92039 4.97753 5.52792 6.46134 7.34698 7.40274 7.51976 7.76283 17.18279 17.31122 17.40685 23.33625 23.37360 23.54641 23.57887 23.62243 23.62516 23.63354 23.65752 23.67781 23.70752 23.72452 23.73099 23.78707 23.80475 23.89765 23.96638 23.98571 24.02275 35.40458 35.45108 35.45704 47.99679 49.83713 189.02714 290.48361 290.54286 290.688761020 .51521 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 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H H 0.182605 -0.054464 -0.263910 0.234911 -0.472735 0.321981 0.200256 0.357961 -0.269325 0.533834 -0.523222 -0.076446 0.220705 0.219279 -0.312953 0.224270 0.225530 -0.193062 0.345134 -0.366458 -0.334389 0.267439 -0.122301 0.249812 0.235115 0.339800 0.462056 -0.206726 -0.022664 -0.167273 -0.307547 0.208994 -0.030984 -0.026590 0.203212 0.188033 0.214475 0.315643 2.00000 0.000 0.000 0.000 0.000 0.000 0.000 370.864 -44.661 381.678 -19.596 13.997 236.633 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3534 -0.5406 2.8016 7.8876 -84.0196 -75.6694 -133.8632 10.3664 -15.1473 -12.4411 13.8311 22.1814 -36.0125 10.3664 -15.1473 -12.4411 -42.4823 -29.0504 -90.5870 -46.6135 -120.0529 45.1597 47.1560 -17.6580 -11.0768 45.4375 -4103.2236 -2781.5023 -1133.2565 281.6400 294.2231 -22.5048 -112.5837 731.3120 10.0415 -1253.1740 -926.7580 -757.5398 -134.6021 150.2340 13.7429 0 -3905.4183037 6.369E-9 3.995E-4 10.2830937,16.4912975,-26.7743912,7.7071566,-11.2616208,-9.2496794 C01 [X(C18H14Br1N3O1S1)] -2.5910072 -0.3305157 0.7566117 0.000000847 -0.000000211 0.000000063 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-0.000002322 0.000002905 -0.000000662 -0.000001096 -0.000000372 0.002430046 0.001425380 0.001076017 0.000002006 -0.000002057 0.000000398 0.000001355 -0.000001896 0.000000293 -0.000000729 0.000001727 -0.000000308 0.000001409 0.000001937 0.000001792 -0.000000583 0.000000640 0.000000611 0.000000219 -0.000002272 0.000002483 -0.000000296 -0.000000874 0.000002058 -0.000004370 -0.000003335 0.000005353 386.18109999999984 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,31,21,3,4,8,10,19,28,30,18,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:38nC3C3C3C3NHHC3O1C3NCHHCHHCC3NCHCHHHSCC3CC3HC3C3HBrHH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s18s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;s11;/rC:-3.8965,-2.5522,1.4248;-2.5586,-2.576,1.0557;-2.2131,-1.2443,.8053;-3.328,-.4441,1.0035;-4.3368,-1.262,1.3854;-5.28,-.9575,1.6015;-4.5607,-3.355,1.7065;-3.3042,.9634,.7501;-4.1776,1.7803,.8559;-.934,-.8008,.3349;-.0486,-1.7294,.129;-.1937,-3.1911,.3883;.0813,-3.6773,-.548;.5809,-3.4273,1.119;-1.5779,-3.6923,.8799;-1.9691,-4.4142,.1619;-1.4425,-4.2246,1.8222;-.726,.641,.1196;-1.9101,1.4432,.2698;-1.871,2.728,.0922;-.61,3.3868,-.2016;-.7641,4.4455,-.3904;.0877,2.6145,-1.3184;.9989,3.1402,-1.6085;-.5602,2.5013,-2.1895;-2.7335,3.2474,.2884;.3989,3.1265,1.3121;.4811,1.2913,-.6773;1.4543,.4412,-1.41;.712,1.4842,.7563;2.4849,-.111,-.7421;1.3672,.3647,-2.4879;1.721,.6892,1.4504;2.5967,-.0218,.7179;1.8253,.7841,2.5247;3.8048,-1.0994,-1.6336;3.4234,-.5329,1.1979;.8411,-1.4665,-.2801; Gaussian 16 GINC-EXP-2-22 APOTLURI1 Title Card Required ES64L-G16RevC.01 RM062X 6-311G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(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 0 386.18109999999984 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,31,21,3,4,8,10,19,28,30,18,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:38nC3C3C3C3NHHC3O1C3NCHHCHHCC3NCHCHHHSCC3CC3HC3C3HBrHH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s18s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;s11;/rC:-3.8965,-2.5522,1.4248;-2.5586,-2.576,1.0557;-2.2131,-1.2443,.8053;-3.328,-.4441,1.0035;-4.3368,-1.262,1.3854;-5.28,-.9575,1.6015;-4.5607,-3.355,1.7065;-3.3042,.9634,.7501;-4.1776,1.7803,.8559;-.934,-.8008,.3349;-.0486,-1.7294,.129;-.1937,-3.1911,.3883;.0813,-3.6773,-.548;.5809,-3.4273,1.119;-1.5779,-3.6923,.8799;-1.9691,-4.4142,.1619;-1.4425,-4.2246,1.8222;-.726,.641,.1196;-1.9101,1.4432,.2698;-1.871,2.728,.0922;-.61,3.3868,-.2016;-.7641,4.4455,-.3904;.0877,2.6145,-1.3184;.9989,3.1402,-1.6085;-.5602,2.5013,-2.1895;-2.7335,3.2474,.2884;.3989,3.1265,1.3121;.4811,1.2913,-.6773;1.4543,.4412,-1.41;.712,1.4842,.7563;2.4849,-.111,-.7421;1.3672,.3647,-2.4879;1.721,.6892,1.4504;2.5967,-.0218,.7179;1.8253,.7841,2.5247;3.8048,-1.0994,-1.6336;3.4234,-.5329,1.1979;.8411,-1.4665,-.2801; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 38 13 14 15 16 17 19 28 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3881 1.3638 1.0793 1.3984 1.4963 1.3865 1.4333 1.3537 1.4304 1.0145 1.2005 1.5506 1.2995 1.4725 1.4916 1.0139 1.0902 1.0908 1.552 1.0907 1.0907 1.4381 1.5859 1.7845 1.2976 1.4527 1.0258 1.0863 1.5266 1.8376 1.0912 1.0916 1.522 1.7618 1.4855 1.4649 1.3466 1.0841 1.4601 1.4669 1.8745 1.345 1.0835 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 10 19 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 18 18 23 23 29 28 28 31 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 28 28 29 29 29 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 38 38 13 14 15 14 15 15 12 16 17 16 17 17 19 28 30 28 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 23 29 29 30 30 31 32 32 27 33 28 33 33 34 36 36 34 35 35 33 37 37 108.6448 130.5175 120.8372 105.6275 132.5169 121.8366 108.9877 125.0263 125.8684 106.9081 121.9528 131.0652 109.8256 125.3046 124.8679 129.9285 111.9818 118.0896 116.0364 118.4916 125.4714 127.3339 118.4551 114.182 105.2578 105.0428 117.2765 107.4306 110.6728 110.5644 112.387 109.6303 110.121 108.9704 108.6962 106.8736 114.4965 125.6276 121.6193 116.7699 111.2592 126.8691 112.0771 120.8795 120.1919 116.7341 122.6069 110.7323 108.3736 104.2218 115.5149 111.0458 106.2568 109.4122 111.4043 104.4711 109.4716 108.3631 113.5445 88.271 111.8035 120.785 117.3307 109.7846 117.0515 119.4364 118.5633 121.7191 114.1935 117.9849 113.7914 118.7126 120.1637 121.808 121.28 116.8546 118.6127 119.3483 121.5779 121.6379 118.0471 120.3044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 3 11 11 11 10 10 10 38 38 38 11 11 11 13 13 13 14 14 14 10 10 28 28 30 30 10 10 19 19 10 10 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 21 24 24 24 25 25 25 21 21 21 18 18 23 23 30 30 23 23 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 28 28 28 28 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 38 12 38 19 28 30 19 28 30 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 8 20 23 29 23 29 27 33 27 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 18 29 30 18 29 30 18 29 30 18 28 33 31 32 31 32 31 32 27 33 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 37 0.5206 -177.8618 -179.7317 1.8859 -0.0568 179.4726 -179.8334 -0.304 -0.7924 -177.0371 177.8042 1.5595 177.5316 56.1866 -61.1281 -0.6347 -121.9797 120.7056 0.7683 -176.4274 176.9735 -0.2222 0.2868 -179.9796 -175.3302 4.4034 -0.4385 -179.9704 176.4053 -3.1266 179.0434 -0.9961 2.6028 -177.4367 -2.1586 -177.3501 177.807 2.6155 -3.1653 174.7494 177.1222 -4.9631 -6.7179 -166.0255 131.738 172.9882 13.6806 -48.5559 127.5083 -119.2369 3.9793 -50.482 62.7728 -174.011 -1.7397 119.982 -123.8913 -122.4714 -0.7497 115.3769 118.6134 -119.6649 -3.5383 5.9964 -179.1965 167.2313 -17.9616 -136.704 38.1031 150.9844 6.5019 -7.9066 -152.3891 -143.7731 2.8582 -4.1315 142.4998 172.6234 0.2619 -2.8951 -175.2566 175.974 48.3098 -64.5506 -12.1274 -139.7916 107.3481 175.4632 54.282 -68.6932 50.5831 -70.5981 166.4268 -73.0364 165.7824 42.8073 78.2509 -162.4862 -36.1189 48.0648 -166.116 -29.2327 164.6377 -49.5431 87.3401 -73.5083 72.3109 -150.8058 -43.8926 19.5524 169.7359 -83.3659 102.6177 134.0192 -39.9971 0.2512 -173.7652 2.7361 -146.9736 139.7533 -9.9564 6.8855 -175.9598 -179.2934 -2.1388 79.2816 -108.3843 -135.612 36.7221 12.6374 -175.0286 -4.3527 176.8292 178.373 -0.4452 -5.5823 173.2096 -177.7377 1.0542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00191 0.00370 0.00571 0.00640 0.00813 0.00899 0.00941 0.01031 0.01084 0.01145 0.01284 0.01512 0.01628 0.01718 0.01774 0.01829 0.01881 0.01911 0.02028 0.02516 0.02754 0.02923 0.03046 0.03256 0.03416 0.03814 0.03865 0.04063 0.04242 0.04275 0.04663 0.04860 0.05069 0.05334 0.06243 0.06325 0.06820 0.07508 0.08190 0.08555 0.08783 0.09820 0.09984 0.10792 0.11260 0.11283 0.11328 0.11743 0.12049 0.12084 0.12665 0.12852 0.13265 0.14333 0.14804 0.15945 0.16129 0.16454 0.17255 0.18890 0.19053 0.19501 0.20175 0.20948 0.21472 0.21798 0.23356 0.23772 0.24677 0.25004 0.25837 0.26043 0.26648 0.28977 0.30273 0.30622 0.30929 0.31604 0.32231 0.32584 0.33995 0.34205 0.34303 0.34476 0.34895 0.34966 0.35238 0.35487 0.35789 0.36448 0.36572 0.36629 0.36716 0.37497 0.38058 0.40853 0.41587 0.42099 0.45537 0.46421 0.46806 0.53674 0.54427 0.55725 0.58331 0.61415 0.91353 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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4.651662 3.606855 2.385658 3.092063 3.044122 5.219321 1.200508 0.000000 3.609978 2.512074 1.433262 2.511054 3.590992 4.529604 4.643074 2.983726 4.177801 0.000000 4.142763 2.806372 2.319035 3.629174 4.492809 5.489286 5.048720 4.270339 5.467575 1.299475 0.000000 3.897844 2.533079 2.835853 4.212838 4.677664 5.686099 4.564464 5.202505 6.387818 2.502923 1.491628 0.000000 4.580473 3.279287 3.607667 4.948092 5.393600 6.384502 5.170494 5.889203 7.063541 3.175644 2.066264 1.090222 0.000000 4.572417 3.253556 3.559623 4.918582 5.379921 6.378409 5.175540 5.874420 7.059139 3.131842 2.063817 1.090788 1.758082 0.000000 2.640614 1.496279 2.530194 3.691729 3.711257 4.658970 3.113486 4.967167 6.058697 3.012080 2.599148 1.552010 2.189064 2.188118 0.000000 2.962555 2.127229 3.243692 4.279729 4.127819 4.998342 3.197409 5.571966 6.612837 3.762728 3.301121 2.167725 2.291534 2.897001 1.090729 0.000000 2.996219 2.133370 3.241972 4.303214 4.164734 5.044777 3.239225 5.615253 6.668802 3.767395 3.322038 2.164155 2.870407 2.285691 1.090689 1.752115 0.000000 4.685280 3.818867 2.497189 2.954456 4.273291 5.048816 5.761126 2.673658 3.708556 1.472485 2.465278 3.878205 4.443501 4.388384 4.481186 5.205899 5.204434 0.000000 4.609016 4.146375 2.757042 2.471961 3.801488 4.346664 5.666792 1.550588 2.366119 2.447966 3.681098 4.943391 5.554648 5.536105 5.182295 5.858675 5.895156 1.438134 0.000000 5.810220 5.434483 4.050257 3.607676 4.865402 5.242371 6.844203 2.366534 2.608002 3.659111 4.815685 6.159293 6.726741 6.704784 6.475075 7.143170 7.177408 2.380636 1.297580 0.000000 6.979840 6.397939 5.003130 4.849281 6.165923 6.628239 8.043689 3.746603 4.052980 4.234268 5.157583 6.617498 7.106351 7.042410 7.226408 7.926863 7.919802 2.767048 2.385388 1.452726 0.000000 7.878697 7.390045 5.991894 5.694213 6.963625 7.318009 8.925141 4.458379 4.506451 5.298877 6.237867 7.697378 8.168178 8.128261 8.276440 8.958253 8.973646 3.838737 3.280649 2.099476 1.086312 0.000000 7.077649 6.291287 4.969287 5.139313 6.474018 7.077953 8.148102 4.302234 4.859600 3.929515 4.580688 6.057802 6.338766 6.533553 6.883465 7.471510 7.679698 2.573812 2.808082 2.416421 1.526616 2.222456 0.000000 8.097472 7.240794 5.947048 6.196064 7.537345 8.155995 9.169811 5.368188 5.892197 4.800448 5.275369 6.745055 6.960277 7.123681 7.714630 8.307359 8.483571 3.493961 3.856151 3.361307 2.151446 2.509094 1.091239 0.000000 7.052109 6.348594 5.072564 5.150856 6.419091 6.972260 8.091922 4.305324 4.783261 4.173334 4.851466 6.259711 6.425114 6.884615 6.987033 7.438994 7.881063 2.969937 2.998373 2.641191 2.176807 2.656708 1.091603 1.782286 0.000000 6.023229 5.876384 4.551222 3.806844 4.910027 5.088245 6.995825 2.399048 2.135366 4.430427 5.657149 6.922128 7.521628 7.498547 7.060132 7.700678 7.736339 3.294311 1.983344 1.025837 2.183774 2.403062 3.307845 4.188154 3.379373 0.000000 7.121112 6.428930 5.116950 5.170451 6.456798 7.000902 8.170821 4.325164 4.792090 4.260818 5.017931 6.412251 7.060607 6.559193 7.112684 7.986971 7.595361 2.977461 3.041525 2.607493 1.837635 2.447598 2.697802 2.981603 3.684018 3.297664 0.000000 6.193135 5.215325 3.985779 4.510624 5.829742 6.590991 7.258802 4.058726 4.928779 2.721022 3.171055 4.656549 4.986363 5.050001 5.612581 6.265820 6.354015 1.585916 2.576414 2.861556 2.410009 3.403176 1.521961 2.133919 2.198926 3.884970 2.707836 0.000000 6.754839 5.593480 4.604201 5.429437 6.652185 7.508484 7.765536 5.251838 6.216526 3.207996 3.055966 4.375386 4.426116 4.703654 5.614630 6.145370 6.372497 2.670819 3.891653 4.306226 3.794540 4.689899 2.568853 2.744360 2.984991 5.319552 3.966661 1.485472 0.000000 6.162569 5.222235 4.000416 4.483355 5.781604 6.525372 7.219504 4.049770 4.899511 2.847401 3.361427 4.776440 5.360958 4.926624 5.661694 6.506315 6.194198 1.784467 2.667129 2.942759 2.507110 3.501895 2.443701 2.901266 3.366222 3.898691 1.761835 1.464914 2.516334 0.000000 7.167791 5.894529 5.074482 6.078440 7.237825 8.154980 8.133808 6.074084 7.107675 3.650264 3.129960 4.235564 4.305043 4.252828 5.653566 6.258808 6.238717 3.408510 4.770287 5.265925 4.701709 5.607298 3.675203 3.678295 4.265297 6.290758 4.364928 2.446655 1.346601 2.816594 0.000000 7.178046 6.051213 5.123758 5.906645 7.084044 7.915664 8.158970 5.715300 6.627885 3.823899 3.638424 4.832530 4.664235 5.292230 6.039495 6.402392 6.894466 3.355091 4.416865 4.767362 4.274301 5.059084 2.840095 2.934667 2.892939 5.730085 4.796303 2.218509 1.084078 3.493916 2.126870 0.000000 6.485666 5.397487 4.430826 5.193874 6.364601 7.193700 7.475332 5.081155 6.028034 3.242404 3.275262 4.455486 5.074296 4.284319 5.514141 6.428191 5.855886 2.785939 3.891946 4.347863 3.929437 4.865634 3.747077 3.985753 4.662344 5.266706 2.776272 2.535232 2.883532 1.460108 2.455779 3.967456 0.000000 7.004632 5.763328 4.963577 5.946595 7.075107 7.981235 7.957121 5.982678 7.011256 3.635833 3.203206 4.235567 4.614373 3.977674 5.561140 6.359950 5.932817 3.440632 4.760099 5.283322 4.769489 5.699176 4.170330 4.238399 4.978571 6.267742 3.885300 2.854304 2.459193 2.412846 1.466949 3.455179 1.344992 0.000000 6.714137 5.715530 4.835263 5.511677 6.592079 7.373674 7.653892 5.430710 6.309632 3.862686 3.945716 4.944020 5.690961 4.610934 5.858770 6.855830 6.021549 3.509177 4.412692 4.833018 4.487532 5.348708 4.597677 4.828859 5.555529 5.643766 2.998655 3.509605 3.967034 2.203787 3.450826 5.050928 1.083508 2.123500 0.000000 8.412755 7.064398 6.494967 7.632801 8.684788 9.644714 9.285710 7.776530 8.843515 5.140043 4.283955 4.944861 4.657103 4.836239 6.481834 6.895626 7.017366 5.160473 6.538166 7.059865 6.455053 7.291514 5.263924 5.084131 5.685771 8.083250 6.175374 4.204392 2.819270 4.685298 1.874494 2.969077 4.129423 2.854816 4.975681 0.000000 7.596728 6.322927 5.694817 6.754748 7.796604 8.723144 8.483405 6.906495 7.952504 4.450069 3.824803 4.561308 4.909701 4.057546 5.924184 6.724358 6.139656 4.445043 5.763021 6.315573 5.795843 6.696453 5.231108 5.219811 6.045746 7.281914 4.748887 3.937213 3.409939 3.408133 2.195969 4.314971 2.110764 1.083971 2.459437 2.912696 0.000000 5.150784 3.817547 3.248984 4.480401 5.442985 6.424038 6.057400 4.914168 6.084307 1.993069 1.013949 2.119467 2.353049 2.422831 3.485909 4.096547 4.152335 2.656475 4.042003 5.008755 5.066241 6.127002 4.277816 4.797011 4.620973 5.943264 4.881178 2.809425 2.300438 3.130053 2.180079 2.916247 2.901002 2.482995 3.728363 3.278727 3.118394 0.000000 0.2880334 0.1557822 0.1110760 1 -3905.41830367 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.50D-14 1.00D-09 XBig12= 2.38D+02 6.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.50D-14 1.00D-09 XBig12= 2.65D+01 6.27D-01. 114 vectors produced by pass 2 Test12= 4.50D-14 1.00D-09 XBig12= 6.93D-01 1.80D-01. 114 vectors produced by pass 3 Test12= 4.50D-14 1.00D-09 XBig12= 8.75D-03 1.29D-02. 114 vectors produced by pass 4 Test12= 4.50D-14 1.00D-09 XBig12= 6.90D-05 7.67D-04. 114 vectors produced by pass 5 Test12= 4.50D-14 1.00D-09 XBig12= 4.04D-07 4.26D-05. 108 vectors produced by pass 6 Test12= 4.50D-14 1.00D-09 XBig12= 1.73D-09 2.43D-06. 24 vectors produced by pass 7 Test12= 4.50D-14 1.00D-09 XBig12= 6.22D-12 1.77D-07. 3 vectors produced by pass 8 Test12= 4.50D-14 1.00D-09 XBig12= 2.43D-14 1.57D-08. 3 vectors produced by pass 9 Test12= 4.50D-14 1.00D-09 XBig12= 3.22D-15 2.72D-09. 3 vectors produced by pass 10 Test12= 4.50D-14 1.00D-09 XBig12= 9.03D-15 4.74D-09. 3 vectors produced by pass 11 Test12= 4.50D-14 1.00D-09 XBig12= 3.64D-15 3.99D-09. 2 vectors produced by pass 12 Test12= 4.50D-14 1.00D-09 XBig12= 1.76D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 830 with 117 vectors. Isotropic polarizability for W= 0.000000 243.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT25063.800S 2025-08-18T19:20:26.000 -57.38152 -19.89488 -15.10852 -15.09685 -15.07656 -10.92715 -10.92134 -10.92062 -10.90231 -10.90210 -10.89054 -10.87442 -10.86713 -10.85150 -10.84809 -10.84035 -10.83022 -10.82879 -10.82859 -10.82706 -10.82028 -10.81236 -10.79991 -9.24421 -8.55108 -7.07291 -7.06164 -7.06080 -6.47172 -6.47000 -6.46552 -3.10447 -3.10069 -3.09989 -3.08990 -3.08990 -1.46291 -1.40466 -1.38681 -1.37209 -1.29761 -1.22287 -1.21375 -1.18257 -1.16053 -1.15347 -1.12715 -1.11308 -1.08756 -1.06545 -1.05592 -1.03320 -1.01286 -0.99709 -0.97193 -0.95698 -0.93180 -0.92145 -0.91061 -0.89346 -0.86668 -0.84913 -0.84527 -0.83542 -0.82676 -0.81711 -0.81434 -0.81232 -0.79845 -0.79436 -0.78465 -0.77970 -0.76362 -0.76294 -0.75410 -0.74238 -0.73941 -0.73199 -0.71343 -0.70135 -0.69587 -0.69144 -0.68658 -0.68129 -0.67395 -0.66349 -0.65252 -0.64788 -0.61934 -0.58642 -0.57661 -0.57434 -0.56517 -0.54220 -0.53671 -0.34790 -0.31263 -0.28776 -0.23441 -0.21592 -0.18835 -0.18409 -0.16644 -0.16373 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1.74261 1.75586 1.75942 1.76887 1.77919 1.78647 1.79119 1.80054 1.80710 1.81587 1.82277 1.83612 1.85428 1.86630 1.88299 1.88825 1.90830 1.91860 1.93038 1.95898 1.97059 1.97926 1.98329 1.99142 1.99895 2.01665 2.02521 2.03937 2.04116 2.08179 2.09007 2.11662 2.13012 2.13634 2.13986 2.16524 2.17857 2.18484 2.19710 2.20271 2.22070 2.22749 2.23638 2.24728 2.25428 2.25537 2.27794 2.29369 2.29714 2.31930 2.32119 2.34021 2.35334 2.35951 2.37290 2.38213 2.39498 2.40924 2.41039 2.42381 2.43400 2.44551 2.44952 2.47211 2.47586 2.47846 2.49126 2.50519 2.51411 2.53145 2.53737 2.55012 2.56286 2.56706 2.58381 2.59340 2.60260 2.61362 2.62307 2.64373 2.64812 2.66164 2.66893 2.68769 2.70612 2.71674 2.73114 2.73483 2.76241 2.76667 2.78101 2.79781 2.80977 2.83879 2.85083 2.86089 2.87524 2.91562 2.94389 2.95872 2.97601 2.98274 3.01649 3.02792 3.06811 3.08406 3.09715 3.12924 3.14016 3.15481 3.15637 3.19825 3.21679 3.24731 3.27660 3.30358 3.32348 3.36309 3.37841 3.38778 3.39588 3.41864 3.43693 3.45148 3.49544 3.52850 3.57872 3.59688 3.60664 3.63509 3.70321 3.70825 3.77009 3.78467 3.81940 3.85130 3.86848 3.93391 3.93944 3.99464 4.06042 4.06211 4.09478 4.10912 4.17673 4.19537 4.29963 4.45715 4.46945 4.49615 4.59265 4.61906 4.69521 4.75404 4.76112 4.89350 4.92039 4.97753 5.52792 6.46134 7.34698 7.40274 7.51975 7.76283 17.18279 17.31123 17.40685 23.33625 23.37360 23.54641 23.57887 23.62243 23.62516 23.63354 23.65752 23.67781 23.70752 23.72452 23.73099 23.78707 23.80475 23.89765 23.96638 23.98571 24.02275 35.40458 35.45108 35.45704 47.99679 49.83713 189.02714 290.48361 290.54286 290.688761020 .51521 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 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H H 0.182606 -0.054464 -0.263909 0.234910 -0.472736 0.321982 0.200256 0.357960 -0.269324 0.533834 -0.523222 -0.076445 0.220705 0.219279 -0.312953 0.224270 0.225530 -0.193061 0.345134 -0.366458 -0.334389 0.267439 -0.122301 0.249812 0.235115 0.339800 0.462056 -0.206726 -0.022664 -0.167273 -0.307546 0.208994 -0.030984 -0.026590 0.203212 0.188032 0.214475 0.315643 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 31 33 34 36 C C C C N C O C N C C C C N C C S C C C C C C Br 0.382861 -0.054464 -0.263909 0.234910 -0.150754 0.357960 -0.269324 0.533834 -0.207579 0.363539 0.136847 -0.193061 0.345134 -0.026658 -0.066950 0.362626 0.462056 -0.206726 0.186330 -0.167273 -0.307546 0.172228 0.187885 0.188032 2.00000 285.341 -16.832 282.602 -33.380 -0.306 161.484 367.656 -49.268 380.037 -21.466 6.148 238.406 -173.9139 -146.1996 -6.1999 -5.2832 -0.0053 0.0023 0.0040 3.7905 44.1379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -173.9138 -146.1990 44.1293 48.5292 61.9238 110.4587 139.8303 170.6628 179.2431 207.8719 214.5895 247.4171 266.8296 283.1681 293.5281 321.6442 349.4822 371.0312 399.2938 413.3527 421.7487 445.5087 471.9419 492.9202 516.9613 552.8991 572.6054 597.1247 608.9145 618.1267 626.7173 637.7205 657.2787 679.3715 697.3469 709.3285 737.6979 744.7750 763.9873 775.9819 792.1734 828.1000 830.4977 836.3872 841.7413 872.2281 885.1560 895.1030 899.9512 902.6858 935.3152 1000.2302 1013.2640 1024.2198 1035.9698 1053.6006 1055.6929 1063.9806 1080.7731 1115.2018 1120.0483 1151.7901 1177.3140 1198.9861 1208.3227 1236.0430 1237.9801 1261.0317 1273.8551 1280.0724 1313.2965 1318.9565 1326.1897 1340.2089 1353.1896 1362.9398 1395.2744 1405.4541 1419.3278 1435.7892 1463.2306 1476.2466 1479.9070 1489.0573 1499.5395 1512.2653 1554.2424 1605.2350 1617.9943 1646.1356 1674.4529 1683.4895 1729.0242 1863.4208 3097.7313 3099.5726 3103.5774 3133.4212 3152.3340 3159.6364 3187.5694 3216.5786 3217.1533 3230.2824 3282.7214 3441.8372 3570.9151 3610.5145 3.1081 2.6882 10.3115 6.7101 6.7354 6.1479 5.1825 7.5415 6.7247 6.0730 4.9952 7.2305 4.3531 5.7900 4.0040 6.8880 6.2682 4.2826 5.4680 4.0095 5.5066 3.7442 7.1727 5.5445 6.3878 5.8331 6.9119 5.4852 3.5888 6.1560 6.1228 4.8503 4.9920 5.1794 4.9813 1.2886 3.1038 5.0673 1.6552 4.7648 3.2209 1.4715 1.7602 2.8181 1.6772 2.3363 3.4121 1.5231 2.0777 3.8768 2.7729 3.6763 2.2257 1.5261 2.9086 1.8939 2.7761 3.7932 2.7123 2.9585 2.2687 2.6728 3.3172 1.7423 1.3070 1.5283 1.4414 2.0935 1.8113 1.1123 1.6928 1.0692 2.6803 1.8175 1.7003 2.1055 1.5075 2.6256 2.1583 2.1902 2.7930 2.5159 1.1331 1.1546 2.2124 1.1194 5.6883 6.4294 7.1497 5.2458 6.3497 6.3536 5.8696 12.1451 1.0605 1.0601 1.0610 1.1067 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