Gaussian 16 GINC-DALTON-N03 MUMA Title Card Required ES64L-G16RevC.01 31-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 96 96 C1[X(C15H17N2)] C1[X(C15H17N2)] UwB97XD Gen FOpt #p opt freq uwb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 208.17389999999992 0 2 AuxInfo=1/0/N:1;2;3;4;7;9;11;12;13;14;17;20;27;31;33;8;34;5;6;10;15;16;18;19;21;22;23;24;25;26;28;29;30;32/rA:34nC0C0C0C0H0H0C0N0C0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4655,-1.6128,-.7978;1.7378,-1.8009,-.3576;2.079,.6389,-.3142;.8079,.8429,-.7513;-.1301,-2.4813,-1.0561;2.1407,-2.8016,-.2442;2.9466,1.7671,-.1271;3.6482,2.6775,.0282;-.1731,-.2666,-.9315;-.5896,-.1782,-1.9479;-1.4357,-.0945,.0238;-2.0898,1.2743,-.2702;-2.443,-1.22,-.3026;-3.4613,1.455,.3882;-2.2071,1.3786,-1.3579;-1.4293,2.0836,.059;-3.8131,-1.0293,.3558;-2.581,-1.2599,-1.3922;-2.0322,-2.188,.0028;-4.4198,.3285,.0063;-3.8728,2.4262,.0915;-3.3508,1.4841,1.4798;-4.4769,-1.8401,.0355;-3.7196,-1.1159,1.4458;-5.3838,.4584,.5106;-4.6153,.3702,-1.0744;-.9785,-.1782,1.485;-.4956,-1.1389,1.6923;-.2659,.6192,1.722;-1.8226,-.0784,2.1724;2.5747,-.6923,-.0584;3.5509,-.8553,.3482;.3519,2.2807,-1.0616;.0124,3.3512,-1.2927; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-1062953.inp" -scrdir="/home/shared/scratch/" chk=benzyl_CN2_RH_radical_orthometa.chk nprocshared=20 mem=40GB #p opt freq uwb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultra 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5,116=2/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 1 1 12 14 12 1 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 1 1 1 12 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 0 0 0 0 1 1 0 2 0 1 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 0 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) 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 1 1 1 2 2 3 3 3 4 4 7 9 9 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 20 20 27 27 27 31 33 2 5 9 6 31 4 7 31 9 33 8 10 11 12 13 27 14 15 16 17 18 19 20 21 22 20 23 24 25 26 28 29 30 32 34 1.3594 1.0843 1.4959 1.0848 1.4209 1.3595 1.4355 1.4433 1.4919 1.54 1.1598 1.1019 1.5926 1.5453 1.5453 1.5334 1.532 1.099 1.0953 1.5319 1.099 1.0951 1.5277 1.0957 1.0975 1.5277 1.0957 1.0974 1.0957 1.099 1.0951 1.0954 1.0931 1.07 1.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 5 1 1 6 4 4 7 3 3 9 1 1 1 4 4 10 9 9 9 12 12 13 11 11 11 14 14 15 11 11 11 17 17 18 12 12 12 20 20 21 13 13 13 20 20 23 14 14 14 17 17 25 11 11 11 28 28 29 2 2 3 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 5 9 9 6 31 31 7 31 31 9 33 33 4 10 11 10 11 11 12 13 27 13 27 27 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 28 29 30 29 30 30 3 32 32 118.7112 123.5736 117.7105 120.6053 120.7638 118.6224 119.2784 121.0978 119.6151 122.8213 118.7984 118.3775 112.1923 108.4224 112.4599 107.4761 111.6172 104.1806 108.4947 108.1409 109.2326 109.2076 110.8462 110.8466 113.6848 108.516 110.0035 108.5813 108.8731 106.9565 113.6767 108.5229 109.9011 108.5642 109.0028 106.9474 111.5444 108.9282 109.9043 110.5003 109.3508 106.4839 111.5587 108.9133 109.9326 110.4956 109.3415 106.4691 110.4264 110.4565 109.2349 110.4576 109.2308 106.9557 111.0823 111.121 111.3478 108.1125 107.5509 107.4543 118.6828 119.9012 121.416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 3 4 3 4 7 33 7 33 8 34 8 34 34 8 34 8 -1 -1 -2 -2 180.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 179.8158 180.0 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 5 5 9 9 2 2 2 5 5 5 1 1 6 6 7 7 31 31 4 4 7 7 3 3 3 33 33 33 1 1 1 4 4 4 10 10 10 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 9 9 9 12 12 12 13 13 13 11 11 11 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 12 12 12 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 2 2 2 2 9 9 9 9 9 9 31 31 31 31 4 4 4 4 31 31 31 31 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 31 6 31 4 10 11 4 10 11 3 32 3 32 9 33 9 33 2 32 2 32 1 10 11 1 10 11 12 13 27 12 13 27 12 13 27 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 28 29 30 28 29 30 28 29 30 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 14 25 26 14 25 26 14 25 26 -1.472 177.4506 177.7194 -3.358 9.6537 128.1912 -117.157 -171.1474 -52.6099 62.0419 -4.0303 175.9697 174.9133 -5.0867 -178.0195 1.3541 3.061 -177.5655 4.1889 -175.8111 -174.727 5.273 -9.4223 -128.517 117.8405 171.2016 52.1069 -61.5356 -175.4233 -57.0869 63.6383 57.4588 175.7951 -63.4797 -58.2191 60.1172 -179.1576 169.1028 48.1814 -68.5131 51.4446 -69.4768 173.8287 -70.9605 168.1181 51.4236 -169.3146 -48.4153 68.2152 -51.4339 69.4654 -173.9041 70.9709 -168.1298 -51.4993 -59.3315 61.0729 -179.1774 -178.8265 -58.4221 61.3276 59.7273 -179.8683 -60.1186 -55.0848 -177.3224 66.3699 65.8 -56.4375 -172.7452 -178.0904 59.672 -56.6357 55.0738 177.3047 -66.3981 -65.8023 56.4286 172.7258 178.038 -59.7311 56.5661 55.7763 178.2552 -64.3694 177.1047 -60.4164 56.959 -65.999 56.4799 173.8552 -55.7784 -178.2567 64.3698 -177.0943 60.4274 -56.9462 66.0357 -56.4425 -173.8161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 331 RedAO= T EigKep= 3.81D-04 NBF= 331 NBsUse= 331 1.00D-06 EigRej= -1.00D+00 NBFU= 331 Berny optimization. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00357 0.00484 0.00497 0.00641 0.00650 0.01570 0.01639 0.01764 0.01844 0.01891 0.01983 0.02108 0.02131 0.02268 0.03603 0.03815 0.04200 0.04624 0.04732 0.04741 0.04874 0.04890 0.04926 0.05003 0.05266 0.05403 0.05433 0.05488 0.05597 0.05828 0.05985 0.06408 0.06475 0.07045 0.07627 0.07974 0.08167 0.08203 0.08409 0.08521 0.08677 0.09333 0.11934 0.12216 0.13630 0.15340 0.15666 0.15872 0.15975 0.16037 0.16064 0.16328 0.16495 0.18413 0.20223 0.20542 0.21607 0.23593 0.24236 0.25051 0.26832 0.27023 0.27919 0.28632 0.29095 0.29173 0.29382 0.30064 0.31758 0.33065 0.33562 0.33794 0.33809 0.33819 0.33964 0.33968 0.34041 0.34163 0.34163 0.34170 0.34211 0.34318 0.34600 0.34987 0.35407 0.36141 0.37125 0.37354 0.38233 0.40244 0.41503 0.48668 0.52748 1.27947 1.33884 -4.32875048e-09 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 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 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 2.56366 2.04907 2.83139 2.04982 2.68516 2.64826 2.71386 2.64058 2.85179 2.67498 2.19142 2.07519 3.02712 2.91796 2.92240 2.89565 2.89580 2.07667 2.06867 2.89498 2.07703 2.06914 2.88628 2.07035 2.07370 2.88632 2.07056 2.07376 2.07052 2.07670 2.06837 2.06916 2.06545 2.04773 2.20162 2.08721 2.15334 2.04175 2.10218 2.10916 2.07141 2.09361 2.11707 2.07151 2.11069 2.07929 2.09277 1.93272 1.89762 1.93533 1.89548 1.97300 1.82494 1.89928 1.87587 1.91781 1.90536 1.93012 1.93427 1.98483 1.89749 1.91805 1.89312 1.89679 1.87004 1.98597 1.89421 1.91675 1.89530 1.90091 1.86692 1.94583 1.89934 1.91899 1.92936 1.90932 1.85901 1.94926 1.89908 1.91839 1.92898 1.90802 1.85791 1.92567 1.92827 1.90670 1.92772 1.90733 1.86705 1.94277 1.94115 1.93796 1.89050 1.87542 1.87313 2.08185 2.10868 2.08950 3.14564 3.14089 3.13831 3.11275 -0.02173 3.08794 3.07333 -0.10019 0.32626 2.40744 -1.87867 -2.86074 -0.77956 1.21752 -0.13080 3.09633 2.97942 -0.07663 -3.02232 0.15094 0.16792 -2.94200 0.09373 -3.13245 -2.99982 0.05719 -0.35459 -2.43706 1.82921 2.75509 0.67262 -1.34430 -3.00451 -0.94325 1.16301 1.09629 -3.12564 -1.01938 -0.96230 1.09895 -3.07797 2.93994 0.82904 -1.21261 0.89739 -1.21350 3.02803 -1.23513 2.93716 0.89551 -2.94880 -0.83672 1.19857 -0.89148 1.22060 -3.02730 1.23854 -2.93257 -0.89728 -1.00532 1.10458 -3.09394 -3.10238 -0.99248 1.09218 1.06532 -3.10796 -1.02330 -0.96689 -3.09941 1.15379 1.14646 -0.98607 -3.01605 -3.10925 1.04141 -0.98857 0.95551 3.08962 -1.16540 -1.15596 0.97815 3.00632 3.10003 -1.04905 0.97912 0.97680 3.11349 -1.12035 3.09193 -1.05457 0.99478 -1.14948 0.98721 3.03656 -0.97222 -3.10924 1.12455 -3.08909 1.05708 -0.99232 1.15466 -0.98235 -3.03175 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 -0.00002 0.00005 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00003 0.00005 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00005 -0.00002 -0.00003 0.00001 0.00004 0.00003 0.00006 -0.00005 -0.00005 -0.00008 -0.00002 -0.00003 -0.00006 -0.00003 -0.00013 -0.00000 -0.00010 0.00010 0.00009 0.00003 0.00002 -0.00002 0.00008 -0.00009 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00005 -0.00004 0.00002 0.00003 0.00003 -0.00006 -0.00006 -0.00007 0.00000 0.00001 -0.00001 -0.00006 -0.00005 -0.00007 0.00005 0.00007 0.00005 -0.00000 0.00002 0.00000 0.00006 0.00008 0.00006 0.00003 0.00004 0.00005 0.00003 0.00004 0.00004 0.00001 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00000 -0.00002 -0.00000 -0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00011 0.00004 -0.00005 0.00000 0.00004 0.00003 0.00006 -0.00013 -0.00015 -0.00017 -0.00011 -0.00013 -0.00015 0.00003 -0.00000 0.00006 0.00003 -0.00001 0.00006 -0.00005 0.00002 -0.00003 -0.00000 -0.00007 -0.00004 0.00013 0.00017 0.00018 0.00005 0.00009 0.00010 -0.00000 0.00001 -0.00003 -0.00005 -0.00004 -0.00007 -0.00003 -0.00002 -0.00006 0.00004 0.00002 0.00002 -0.00000 -0.00002 -0.00002 0.00006 0.00004 0.00004 -0.00007 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 -0.00006 -0.00004 -0.00005 0.00008 0.00009 0.00009 0.00004 0.00004 0.00004 0.00009 0.00009 0.00009 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 2.56366 2.04907 2.83139 2.04981 2.68515 2.64826 2.71386 2.64057 2.85181 2.67500 2.19142 2.07519 3.02712 2.91796 2.92240 2.89565 2.89581 2.07667 2.06866 2.89499 2.07704 2.06913 2.88627 2.07035 2.07370 2.88632 2.07055 2.07376 2.07052 2.07669 2.06838 2.06916 2.06545 2.04773 2.20162 2.08720 2.15338 2.04172 2.10219 2.10914 2.07143 2.09361 2.11710 2.07148 2.11067 2.07930 2.09279 1.93274 1.89759 1.93535 1.89547 1.97302 1.82493 1.89932 1.87590 1.91780 1.90534 1.93012 1.93423 1.98483 1.89749 1.91807 1.89313 1.89677 1.87004 1.98598 1.89422 1.91675 1.89530 1.90090 1.86691 1.94584 1.89934 1.91898 1.92935 1.90933 1.85901 1.94925 1.89908 1.91839 1.92898 1.90802 1.85791 1.92566 1.92827 1.90671 1.92772 1.90733 1.86705 1.94275 1.94116 1.93796 1.89050 1.87543 1.87313 2.08185 2.10868 2.08950 3.14568 3.14078 3.13835 3.11270 -0.02173 3.08798 3.07335 -0.10012 0.32613 2.40728 -1.87884 -2.86085 -0.77970 1.21737 -0.13078 3.09633 2.97948 -0.07660 -3.02234 0.15100 0.16786 -2.94198 0.09369 -3.13245 -2.99989 0.05715 -0.35446 -2.43689 1.82939 2.75514 0.67271 -1.34420 -3.00451 -0.94325 1.16298 1.09624 -3.12568 -1.01945 -0.96234 1.09893 -3.07803 2.93997 0.82907 -1.21259 0.89739 -1.21352 3.02801 -1.23507 2.93721 0.89555 -2.94887 -0.83678 1.19850 -0.89150 1.22059 -3.02731 1.23848 -2.93261 -0.89733 -1.00523 1.10467 -3.09386 -3.10234 -0.99244 1.09222 1.06541 -3.10787 -1.02321 -0.96689 -3.09942 1.15379 1.14646 -0.98607 -3.01604 -3.10925 1.04141 -0.98857 0.95554 3.08964 -1.16536 -1.15595 0.97816 3.00634 3.10005 -1.04902 0.97915 0.97680 3.11348 -1.12035 3.09194 -1.05457 0.99479 -1.14947 0.98721 3.03657 -0.97223 -3.10923 1.12454 -3.08909 1.05709 -0.99232 1.15465 -0.98235 -3.03176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000390 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.195921e-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 1 1 1 2 2 3 3 3 4 4 7 9 9 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 20 20 27 27 27 31 33 2 5 9 6 31 4 7 31 9 33 8 10 11 12 13 27 14 15 16 17 18 19 20 21 22 20 23 24 25 26 28 29 30 32 34 1.3566 1.0843 1.4983 1.0847 1.4209 1.4014 1.4361 1.3973 1.5091 1.4155 1.1596 1.0981 1.6019 1.5441 1.5465 1.5323 1.5324 1.0989 1.0947 1.532 1.0991 1.0949 1.5274 1.0956 1.0974 1.5274 1.0957 1.0974 1.0957 1.0989 1.0945 1.095 1.093 1.0836 1.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 4 4 7 3 3 9 1 1 1 4 4 10 9 9 9 12 12 13 11 11 11 14 14 15 11 11 11 17 17 18 12 12 12 20 20 21 13 13 13 20 20 23 14 14 14 17 17 25 11 11 11 28 28 29 2 2 3 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 5 9 9 6 31 31 7 31 31 9 33 33 4 10 11 10 11 11 12 13 27 13 27 27 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 28 29 30 29 30 30 3 32 32 119.5885 123.3775 116.9834 120.4463 120.846 118.683 119.9548 121.2993 118.6887 120.9335 119.1345 119.9072 110.7369 108.7257 110.8862 108.603 113.0448 104.5614 108.821 107.4795 109.8824 109.1689 110.5875 110.8253 113.7223 108.7182 109.8964 108.4675 108.678 107.1452 113.7879 108.5301 109.8215 108.5924 108.9138 106.9667 111.4877 108.8242 109.9501 110.5441 109.3962 106.5136 111.6842 108.8095 109.9154 110.5223 109.3218 106.4502 110.3328 110.4818 109.246 110.4501 109.2819 106.974 111.3125 111.2198 111.037 108.3175 107.4539 107.3223 119.2809 120.8185 119.7197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 3 4 3 7 33 7 8 34 8 34 8 34 -1 -1 -2 180.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9598 179.8121 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 5 5 9 9 2 2 2 5 5 5 1 1 6 6 7 7 31 31 4 4 7 7 3 3 3 33 33 33 1 1 1 4 4 4 10 10 10 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 9 9 9 12 12 12 13 13 13 11 11 11 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 12 12 12 21 21 21 22 22 22 13 13 13 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 2 2 2 9 9 9 9 9 9 31 31 31 31 4 4 4 4 31 31 31 31 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 31 6 31 4 10 11 4 10 11 3 32 3 32 9 33 9 33 2 32 2 32 1 10 11 1 10 11 12 13 27 12 13 27 12 13 27 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 28 29 30 28 29 30 28 29 30 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 14 25 26 14 25 26 14 25 -1.2452 176.926 176.0886 -5.7402 18.6933 137.9361 -107.6396 -163.9085 -44.6657 69.7586 -7.4945 177.4066 170.7084 -4.3905 -173.1665 8.6482 9.621 -168.5643 5.3702 -179.4762 -171.8768 3.2768 -20.3164 -139.6331 104.806 157.855 38.5383 -77.0226 -172.1455 -54.0444 66.6355 62.8129 -179.0861 -58.4062 -55.1358 62.9653 -176.3548 168.4459 47.5006 -69.4774 51.4168 -69.5286 173.4935 -70.7675 168.2871 51.3091 -168.9538 -47.9407 68.6728 -51.0781 69.935 -173.4515 70.963 -168.0239 -51.4104 -57.6004 63.2881 -177.2699 -177.7533 -56.8649 62.5772 61.0385 -178.073 -58.631 -55.3984 -177.5833 66.1073 65.6871 -56.4977 -172.8071 -178.1467 59.6685 -56.6409 54.7465 177.0221 -66.7724 -66.2318 56.0438 172.2493 177.6184 -60.106 56.0994 55.9666 178.3897 -64.1912 177.1546 -60.4223 56.9969 -65.8602 56.5628 173.982 -55.7044 -178.1461 64.4317 -176.9919 60.5664 -56.8558 66.1573 -56.2844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 5 6 10 15 16 18 19 21 22 23 24 25 26 28 29 30 32 6-31g(d,p) 1 2 3 4 7 9 11 12 13 14 17 20 27 31 33 6-31g(d,p) 8 34 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 34 34 34 1.00e+00 60 F Grimme-D2 -0.0329333871 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 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 0 208.17389999999992 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2.169691 0.000000 5.405721 6.228452 5.751413 4.847268 5.729494 7.062844 6.499869 7.256568 4.369244 4.704975 2.876122 2.167933 3.359970 1.097355 3.060805 2.461465 2.789014 4.048409 4.163240 2.156440 1.757255 0.000000 4.939873 6.043042 6.943297 6.018633 4.486547 6.468573 8.203227 9.257939 4.678890 4.689146 3.507811 3.933357 2.151707 3.464644 4.173689 4.964614 1.095691 2.439710 2.469022 2.169516 4.308833 3.793593 0.000000 4.731572 5.604738 6.196845 5.441427 4.617382 6.117230 7.323529 8.302319 4.362008 4.732573 2.883387 3.365023 2.167134 2.790458 4.046376 4.171458 1.097386 3.061089 2.460892 2.155527 3.793672 2.623637 1.756641 0.000000 6.293425 7.387866 7.495945 6.415582 6.191050 8.069882 8.482955 9.365320 5.460602 5.432700 4.018618 3.481908 3.483327 2.168975 3.794931 4.296652 2.168593 3.803870 4.299321 1.095675 2.516838 2.475982 2.517029 2.472646 0.000000 5.403584 6.652163 6.781878 5.543104 5.238669 7.379355 7.844516 8.781588 4.489522 4.159641 3.396972 2.797929 2.803806 2.155693 2.620418 3.787122 2.156172 2.634945 3.795627 1.098940 2.478058 3.060137 2.477467 3.059653 1.763861 0.000000 3.081663 3.542872 3.483697 3.045090 3.647220 4.323284 4.494068 5.449755 2.565846 3.466800 1.532312 2.529086 2.534654 3.160210 3.463644 2.701956 3.169554 3.466066 2.708485 3.777828 4.125654 2.887093 4.138027 2.903227 4.554868 4.478431 0.000000 2.731730 2.921763 3.465356 3.354391 3.242287 3.513947 4.574117 5.577401 2.790713 3.783965 2.182920 3.491573 2.802087 4.150073 4.309867 3.718586 3.597456 3.734622 2.526946 4.527880 5.161323 3.879192 4.391174 3.256720 5.289557 5.198159 1.094536 0.000000 3.521221 3.741476 2.984494 2.731061 4.306717 4.616132 3.718325 4.559881 2.836642 3.783688 2.182076 2.761724 3.496114 3.533520 3.708433 2.478447 4.135076 4.313599 3.740616 4.484870 4.317447 3.178704 5.154474 3.868914 5.240049 5.159740 1.094952 1.774892 0.000000 4.050636 4.547509 4.534784 4.066842 4.455858 5.233735 5.443105 6.319352 3.532432 4.309309 2.178304 2.803764 2.778090 2.861554 3.836244 3.051265 2.842868 3.816671 3.008819 3.396703 3.843694 2.288742 3.820581 2.269065 3.957732 4.295832 1.092988 1.763597 1.762445 0.000000 2.415828 1.420924 1.397333 2.439482 3.397362 2.162215 2.437542 3.487534 2.912279 3.793142 3.929941 5.023505 4.886201 6.324519 5.397419 4.868427 6.219244 5.255109 4.620760 6.939666 7.107653 6.350285 6.945253 6.246089 7.911659 7.256359 3.676787 3.229324 3.446078 4.719437 0.000000 3.394997 2.184241 2.151296 3.415040 4.288999 2.497834 2.643969 3.448254 3.993217 4.871151 4.928284 6.018140 5.865005 7.272490 6.444349 5.787199 7.150205 6.285878 5.509157 7.918711 8.056940 7.202401 7.865855 7.078695 8.856869 8.289496 4.467120 3.909689 4.142553 5.440295 1.083612 0.000000 3.767149 4.216575 2.428841 1.415540 4.637918 5.288023 2.813876 3.546867 2.532062 2.677922 3.307980 3.091772 4.666773 4.544188 3.034834 2.526330 5.728207 4.704785 5.223603 5.583249 4.811918 4.940885 6.636153 6.098181 6.566686 5.618973 3.910848 4.488041 3.436010 4.770996 3.712271 4.573535 0.000000 4.879237 5.368149 3.483267 2.580336 5.688949 6.432569 3.530544 3.971757 3.581330 3.508686 4.185104 3.576147 5.500102 4.873836 3.350714 2.884897 6.413063 5.451460 6.180691 6.010555 4.880402 5.333527 7.324899 6.831658 6.929332 5.952934 4.839680 5.532539 4.308047 5.578728 4.816950 5.612921 1.165049 0.000000 C15H17N2(2) 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 0 208.17389999999992 AuxInfo=1/0/N:1;2;3;4;7;9;11;12;13;14;17;20;27;31;33;8;34;5;6;10;15;16;18;19;21;22;23;24;25;26;28;29;30;32/rA:34nC0C0C0C0H0H0C0N0C0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4925,-1.9471,-.9399;1.5847,-2.4875,-.3437;2.4635,-.2738,.1473;1.3729,.3232,-.4993;-.2103,-2.5921,-1.4555;1.7472,-3.5598,-.3627;3.5427,.5399,.6326;4.4142,1.1939,1.0295;.1588,-.4876,-.8814;-.1806,-.1634,-1.8742;-1.0968,-.2268,.0785;-1.5228,1.2519,-.0491;-2.2514,-1.1318,-.4109;-2.8762,1.5617,.5993;-1.5799,1.5117,-1.1153;-.7625,1.8987,.4004;-3.6042,-.8093,.2316;-2.3453,-1.0199,-1.5003;-2.0079,-2.1816,-.2173;-3.9795,.66,.0494;-3.1186,2.6159,.4251;-2.8086,1.4329,1.687;-4.3686,-1.4585,-.2096;-3.5754,-1.0465,1.3027;-4.9331,.8757,.544;-4.1186,.8691,-1.0205;-.7226,-.5567,1.5273;-.3808,-1.592,1.624;.0714,.1033,1.8916;-1.5808,-.4314,2.1925;2.5562,-1.6615,.2831;3.4067,-2.0955,.7953;1.4356,1.6984,-.8288;1.5037,2.8225,-1.1272; 0.8510534 0.3382186 0.2775733 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 347 347 347 347 347 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 331 RedAO= T EigKep= 3.61D-04 NBF= 331 NBsUse= 331 1.00D-06 EigRej= -1.00D+00 NBFU= 331 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 348 347 347 347 348 MxSgAt= 34 MxSgA2= 34. 1 0.8078 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 C C C C H H C N C H C C C C H H C H H C H H H H H H C H H H C H C N 13 13 13 13 1 1 13 14 13 1 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 13 14 0.05468 -0.03826 -0.04337 0.06106 -0.00658 0.00255 0.01178 -0.00761 -0.02885 0.02565 0.05423 -0.00263 -0.00156 0.00065 0.00012 0.00003 0.00064 0.00008 -0.00002 0.00015 0.00018 -0.00001 0.00026 -0.00001 -0.00001 -0.00000 -0.00146 0.00002 0.00005 0.00015 0.07607 -0.00870 -0.02688 0.01284 61.47479 -43.01582 -48.75803 68.64246 -29.42757 11.41845 13.24181 -2.45907 -32.43149 114.63924 60.96219 -2.96117 -1.75193 0.73355 0.54122 0.12428 0.72482 0.34098 -0.08716 0.16842 0.81940 -0.02634 1.16736 -0.02744 -0.05644 -0.00739 -1.64302 0.09686 0.23908 0.65165 85.51635 -38.90141 -30.21938 4.14766 21.93573 -15.34912 -17.39808 24.49334 -10.50049 4.07439 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-0.000156403 -0.000014310 0.000025223 -0.000065474 0.000008956 0.000114439 0.000092588 0.000098805 0.000133172 -0.000055852 -0.018318234 0.011513079 -0.005991248 0.009956391 0.002742958 0.001976435 0.035937879 -0.083267119 0.013912477 -0.003972471 0.034139618 -0.010479219 0.083267119 0.012379643 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) 0.8101 0.8140 0.8145 0.8144 0.8145 0.8145 0.8145 0.8145 0.8145 open 1 1 1 -691.088728647985 -691.088729563849 -0.000000915864 -691.088729616030 -0.000000052181 -691.088729617521 -0.000000001491 -691.088729618197 -0.000000000676 -691.088729618223 -0.000000000025 -691.088729618253 -0.000000000030 -691.088729618 7 0.8145 6.862030515109e+02 -3.931797939569e+03 1.388824217460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368455410 LenY= 5368333865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8145 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) 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 C C C C H H C N C H C C C C H H C H H C H H H H H H C H H H C H C N 13 13 13 13 1 1 13 14 13 1 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 13 14 0.04651 -0.03207 -0.04389 0.07243 -0.00522 0.00217 0.01296 -0.00772 -0.02998 0.01781 0.05877 -0.00253 -0.00147 0.00069 0.00014 -0.00003 0.00078 0.00011 0.00002 0.00041 0.00022 -0.00002 0.00029 -0.00002 -0.00001 -0.00000 -0.00250 0.00016 0.00011 0.00053 0.06194 -0.00730 -0.03382 0.02734 52.28365 -36.05711 -49.34382 81.42805 -23.32608 9.69112 14.56833 -2.49324 -33.70782 79.59061 66.07127 -2.84709 -1.65452 0.78038 0.62562 -0.12876 0.87668 0.48721 0.08303 0.45649 0.97035 -0.10663 1.28184 -0.11138 -0.05831 -0.01070 -2.81586 0.71383 0.47268 2.35232 69.63369 -32.61387 -38.01700 8.83426 18.65611 -12.86607 -17.60710 29.05555 -8.32333 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2.45580 2.46514 2.47742 2.48743 2.49084 2.49451 2.51865 2.52428 2.55736 2.55774 2.57604 2.58959 2.59915 2.60145 2.61738 2.64005 2.65152 2.68086 2.68522 2.69080 2.69836 2.72824 2.75113 2.76060 2.77846 2.78740 2.81812 2.82664 2.83309 2.86056 2.86501 2.88090 2.88356 2.91758 2.92586 2.93343 2.95283 2.98469 2.98992 3.00050 3.00927 3.01456 3.03448 3.04008 3.05204 3.06305 3.07916 3.09078 3.11612 3.21645 3.23727 3.32022 3.34899 3.36238 3.37664 3.39390 3.42438 3.43214 3.45509 3.46630 3.48324 3.51910 3.56609 3.57398 3.57958 3.59294 3.59360 3.62784 3.64388 3.69639 3.87274 -14.48038 -14.47254 -10.36716 -10.36686 -10.36273 -10.35832 -10.32892 -10.32571 -10.31681 -10.31160 -10.31097 -10.27905 -10.27858 -10.27634 -10.27631 -10.27453 -10.27156 -1.03659 -1.02260 -0.98306 -0.93772 -0.89258 -0.88310 -0.83876 -0.83243 -0.77343 -0.76136 -0.74530 -0.69598 -0.68351 -0.66068 -0.62426 -0.60567 -0.57368 -0.56701 -0.55348 -0.53640 -0.52834 -0.52698 -0.50930 -0.48925 -0.48565 -0.48438 -0.47689 -0.47492 -0.45910 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1.11084 1.11699 1.11876 1.14788 1.15535 1.17830 1.21704 1.23178 1.25473 1.26264 1.27893 1.29197 1.29489 1.34705 1.36397 1.37196 1.39248 1.39701 1.43533 1.45221 1.46211 1.48942 1.50925 1.52900 1.56540 1.58007 1.58255 1.59861 1.60955 1.63473 1.63853 1.64965 1.67095 1.67280 1.70165 1.70929 1.72907 1.75244 1.79240 1.81026 1.82381 1.83072 1.86307 1.88163 1.89036 1.90251 1.90716 1.92785 1.94810 1.95686 1.96141 1.97392 1.97671 1.98483 1.98861 2.00244 2.01364 2.01544 2.03465 2.03766 2.04104 2.05023 2.06631 2.07044 2.08336 2.09444 2.09743 2.12995 2.14093 2.15053 2.19067 2.19586 2.21111 2.21657 2.22072 2.23317 2.23736 2.24406 2.25595 2.26265 2.27377 2.28573 2.29731 2.30648 2.31115 2.34117 2.36251 2.36878 2.43024 2.44129 2.45294 2.46106 2.46554 2.47853 2.48995 2.49145 2.49569 2.52115 2.52592 2.55977 2.56168 2.58086 2.59512 2.60040 2.60267 2.62028 2.64330 2.65318 2.68415 2.68710 2.69188 2.70346 2.73133 2.75351 2.76308 2.77929 2.78955 2.81993 2.83007 2.83427 2.86100 2.86583 2.88259 2.88456 2.91886 2.92647 2.93719 2.95411 2.98493 2.99049 3.00195 3.00995 3.01791 3.03545 3.04177 3.05328 3.06341 3.08086 3.09171 3.11823 3.21815 3.24164 3.32046 3.34965 3.36262 3.37745 3.39598 3.42454 3.43219 3.45533 3.46705 3.48606 3.52162 3.56663 3.57438 3.58030 3.59301 3.59382 3.62797 3.64393 3.69645 3.87515 2-A. -2.38697481e+00 -3.74601386e+00 -2.55449981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0671 -9.5214 -0.6493 11.3088 -122.2693 -110.4720 -102.6036 -22.3346 -2.5293 4.4186 -10.4876 1.3096 9.1780 -22.3346 -2.5293 4.4186 -146.3673 -97.4739 -2.2764 -30.8151 -79.8551 -24.3458 -22.4585 -14.5905 13.3506 -8.1943 -4443.8233 -1454.7078 -499.7975 -322.3385 -156.6616 -175.7869 79.1066 -7.1805 11.8305 -928.2560 -764.9841 -342.0208 -55.6504 25.6893 -30.6143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -691.0887296 0.814457 0. 0.752207 5.888E-9 4.046E-6 -0.9738328,-4.9237059,5.8975387,-16.9211219,0.0800495,5.2819034 C01 [X(C15H17N2)] -1.5752186 -4.1449518 0.3654921 0.000005343 0.000005897 0.000002757 0.000002728 -0.000008786 -0.000003356 0.000002143 -0.000016939 -0.000002778 0.000005621 0.000011827 -0.000000280 -0.000003739 0.000001387 -0.000001624 -0.000001758 0.000000055 -0.000003724 -0.000000933 0.000000215 0.000005437 0.000003600 -0.000002558 0.000000006 -0.000001477 -0.000010504 0.000002566 0.000000533 0.000000644 -0.000001402 0.000004547 0.000004525 -0.000009990 -0.000000439 -0.000000385 0.000005650 -0.000005018 0.000004455 0.000005009 -0.000000993 -0.000002627 0.000002002 0.000000738 0.000001861 0.000000740 -0.000002694 -0.000001842 0.000001797 -0.000001301 -0.000001325 0.000000613 -0.000001223 0.000000967 -0.000002649 -0.000001396 0.000001634 -0.000002687 0.000001429 0.000003914 0.000000304 0.000000414 0.000000942 0.000002247 0.000002340 -0.000000163 0.000001930 -0.000000352 0.000001926 -0.000001522 -0.000000655 0.000000812 -0.000000194 0.000000839 0.000002783 0.000001197 0.000000129 0.000002292 0.000001137 -0.000001023 -0.000002110 0.000004016 0.000000252 -0.000002864 -0.000002951 -0.000001380 -0.000001808 0.000001045 -0.000001395 -0.000001341 -0.000000411 -0.000002066 0.000002312 -0.000004084 -0.000001460 -0.000002957 -0.000001551 -0.000008038 0.000013783 -0.000004397 0.000006685 -0.000006020 0.000005145 208.17389999999992 AuxInfo=1/0/N:1;2;3;4;7;9;11;12;13;14;17;20;27;31;33;8;34;5;6;10;15;16;18;19;21;22;23;24;25;26;28;29;30;32/rA:34nC0C0C0C0H0H0C0N0C0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4151,-1.532,-.9392;1.6252,-1.7645,-.3716;2.0545,.6237,-.2094;.8317,.905,-.8335;-.1662,-2.3641,-1.3205;2.0037,-2.7768,-.2794;2.9673,1.6903,.0931;3.7054,2.5492,.3427;-.2081,-.172,-1.0236;-.6591,-.052,-2.0177;-1.4379,-.0432,-.0053;-2.1651,1.2932,-.269;-2.4058,-1.2139,-.2954;-3.5171,1.4103,.4429;-2.3309,1.397,-1.3504;-1.5315,2.1299,.0421;-3.7601,-1.085,.4091;-2.5783,-1.264,-1.3797;-1.9416,-2.161,-.0016;-4.4388,.2451,.0884;-3.9801,2.3643,.1676;-3.3668,1.4386,1.5295;-4.3968,-1.9239,.1068;-3.6264,-1.172,1.4949;-5.3888,.33,.6277;-4.6743,.283,-.9843;-.9276,-.1032,1.4383;-.3754,-1.0293,1.6269;-.2682,.7421,1.661;-1.7567,-.0653,2.1494;2.4377,-.689,.0781;3.3853,-.8767,.569;.5925,2.2113,-1.3234;.412,3.2788,-1.7539; Gaussian 16 GINC-DALTON-N03 MUMA Title Card Required ES64L-G16RevC.01 96 C1[X(C15H17N2)] UwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/ChkBas 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 0 208.17389999999992 AuxInfo=1/0/N:1;2;3;4;7;9;11;12;13;14;17;20;27;31;33;8;34;5;6;10;15;16;18;19;21;22;23;24;25;26;28;29;30;32/rA:34nC0C0C0C0H0H0C0N0C0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4151,-1.532,-.9392;1.6252,-1.7645,-.3716;2.0545,.6237,-.2094;.8317,.905,-.8335;-.1662,-2.3641,-1.3205;2.0037,-2.7768,-.2794;2.9673,1.6903,.0931;3.7054,2.5492,.3427;-.2081,-.172,-1.0236;-.6591,-.052,-2.0177;-1.4379,-.0432,-.0053;-2.1651,1.2932,-.269;-2.4058,-1.2139,-.2954;-3.5171,1.4103,.4429;-2.3309,1.397,-1.3504;-1.5315,2.1299,.0421;-3.7601,-1.085,.4091;-2.5783,-1.264,-1.3797;-1.9416,-2.161,-.0016;-4.4388,.2451,.0884;-3.9801,2.3643,.1676;-3.3668,1.4386,1.5295;-4.3968,-1.9239,.1068;-3.6264,-1.172,1.4949;-5.3888,.33,.6277;-4.6743,.283,-.9843;-.9276,-.1032,1.4383;-.3754,-1.0293,1.6269;-.2682,.7421,1.661;-1.7567,-.0653,2.1494;2.4377,-.689,.0781;3.3853,-.8767,.569;.5925,2.2113,-1.3234;.412,3.2788,-1.7539; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 1 1 12 14 12 1 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 1 1 1 12 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 0 0 0 0 1 1 0 2 0 1 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 0 2 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 4.5500000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "benzyl_CN2_RH_radical_orthometa.chk" 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 1 1 1 2 2 3 3 3 4 4 7 9 9 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 20 20 27 27 27 31 33 2 5 9 6 31 4 7 31 9 33 8 10 11 12 13 27 14 15 16 17 18 19 20 21 22 20 23 24 25 26 28 29 30 32 34 1.3566 1.0843 1.4983 1.0847 1.4209 1.4014 1.4361 1.3973 1.5091 1.4155 1.1596 1.0981 1.6019 1.5441 1.5465 1.5323 1.5324 1.0989 1.0947 1.532 1.0991 1.0949 1.5274 1.0956 1.0974 1.5274 1.0957 1.0974 1.0957 1.0989 1.0945 1.095 1.093 1.0836 1.165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 6 4 4 7 3 3 9 1 1 1 4 4 10 9 9 9 12 12 13 11 11 11 14 14 15 11 11 11 17 17 18 12 12 12 20 20 21 13 13 13 20 20 23 14 14 14 17 17 25 11 11 11 28 28 29 2 2 3 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 5 9 9 6 31 31 7 31 31 9 33 33 4 10 11 10 11 11 12 13 27 13 27 27 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 28 29 30 29 30 30 3 32 32 119.5885 123.3775 116.9834 120.4463 120.846 118.683 119.9548 121.2993 118.6887 120.9335 119.1345 119.9072 110.7369 108.7257 110.8862 108.603 113.0448 104.5614 108.821 107.4795 109.8824 109.1689 110.5875 110.8253 113.7223 108.7182 109.8964 108.4675 108.678 107.1452 113.7879 108.5301 109.8215 108.5924 108.9138 106.9667 111.4877 108.8242 109.9501 110.5441 109.3962 106.5136 111.6842 108.8095 109.9154 110.5223 109.3218 106.4502 110.3328 110.4818 109.246 110.4501 109.2819 106.974 111.3125 111.2198 111.037 108.3175 107.4539 107.3223 119.2809 120.8185 119.7197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 3 4 3 4 7 33 7 33 8 34 8 34 34 8 34 8 -1 -1 -2 -2 180.2319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9598 179.8121 178.3474 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 5 5 9 9 2 2 2 5 5 5 1 1 6 6 7 7 31 31 4 4 7 7 3 3 3 33 33 33 1 1 1 4 4 4 10 10 10 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 9 9 9 12 12 12 13 13 13 11 11 11 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 12 12 12 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 2 2 2 2 9 9 9 9 9 9 31 31 31 31 4 4 4 4 31 31 31 31 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 31 6 31 4 10 11 4 10 11 3 32 3 32 9 33 9 33 2 32 2 32 1 10 11 1 10 11 12 13 27 12 13 27 12 13 27 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 28 29 30 28 29 30 28 29 30 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 14 25 26 14 25 26 14 25 26 -1.2452 176.926 176.0886 -5.7402 18.6933 137.9361 -107.6396 -163.9085 -44.6657 69.7586 -7.4945 177.4066 170.7084 -4.3905 -173.1665 8.6482 9.621 -168.5643 5.3702 -179.4762 -171.8768 3.2768 -20.3164 -139.6331 104.806 157.855 38.5383 -77.0226 -172.1455 -54.0444 66.6355 62.8129 -179.0861 -58.4062 -55.1358 62.9653 -176.3548 168.4459 47.5006 -69.4774 51.4168 -69.5286 173.4935 -70.7675 168.2871 51.3091 -168.9538 -47.9407 68.6728 -51.0781 69.935 -173.4515 70.963 -168.0239 -51.4104 -57.6004 63.2881 -177.2699 -177.7533 -56.8649 62.5772 61.0385 -178.073 -58.631 -55.3984 -177.5833 66.1073 65.6871 -56.4977 -172.8071 -178.1467 59.6685 -56.6409 54.7465 177.0221 -66.7724 -66.2318 56.0438 172.2493 177.6184 -60.106 56.0994 55.9666 178.3897 -64.1912 177.1546 -60.4223 56.9969 -65.8602 56.5628 173.982 -55.7044 -178.1461 64.4317 -176.9919 60.5664 -56.8558 66.1573 -56.2844 -173.7066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00462 0.00496 0.00530 0.00587 0.00614 0.01303 0.01492 0.01635 0.01810 0.01842 0.01932 0.02229 0.02465 0.02637 0.03738 0.03841 0.03890 0.03908 0.03932 0.04161 0.04290 0.04610 0.04622 0.04662 0.04889 0.04929 0.05223 0.05546 0.05671 0.05835 0.06359 0.07029 0.07164 0.07269 0.07599 0.07832 0.07855 0.08165 0.08536 0.09132 0.09445 0.09748 0.10182 0.11005 0.11238 0.11823 0.12347 0.12373 0.13098 0.14936 0.15080 0.15907 0.16803 0.17146 0.18187 0.18467 0.18634 0.18886 0.21997 0.22452 0.23333 0.25216 0.25596 0.25920 0.28409 0.28674 0.29154 0.29567 0.30070 0.31301 0.32541 0.33181 0.33229 0.33291 0.33471 0.33532 0.33670 0.34015 0.34116 0.34274 0.34365 0.34467 0.34662 0.35018 0.35256 0.36040 0.36999 0.37264 0.37371 0.38550 0.41781 0.47390 0.53934 1.21000 1.26994 Angle between quadratic step and forces= 72.48 degrees. 1 2 0.00013727 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.56366 2.04907 2.83139 2.04982 2.68516 2.64826 2.71386 2.64058 2.85179 2.67498 2.19142 2.07519 3.02712 2.91796 2.92240 2.89565 2.89580 2.07667 2.06867 2.89498 2.07703 2.06914 2.88628 2.07035 2.07370 2.88632 2.07056 2.07376 2.07052 2.07670 2.06837 2.06916 2.06545 2.04773 2.20162 2.08721 2.15334 2.04175 2.10218 2.10916 2.07141 2.09361 2.11707 2.07151 2.11069 2.07929 2.09277 1.93272 1.89762 1.93533 1.89548 1.97300 1.82494 1.89928 1.87587 1.91781 1.90536 1.93012 1.93427 1.98483 1.89749 1.91805 1.89312 1.89679 1.87004 1.98597 1.89421 1.91675 1.89530 1.90091 1.86692 1.94583 1.89934 1.91899 1.92936 1.90932 1.85901 1.94926 1.89908 1.91839 1.92898 1.90802 1.85791 1.92567 1.92827 1.90670 1.92772 1.90733 1.86705 1.94277 1.94115 1.93796 1.89050 1.87542 1.87313 2.08185 2.10868 2.08950 3.14564 3.14089 3.13831 3.11275 -0.02173 3.08794 3.07333 -0.10019 0.32626 2.40744 -1.87867 -2.86074 -0.77956 1.21752 -0.13080 3.09633 2.97942 -0.07663 -3.02232 0.15094 0.16792 -2.94200 0.09373 -3.13245 -2.99982 0.05719 -0.35459 -2.43706 1.82921 2.75509 0.67262 -1.34430 -3.00451 -0.94325 1.16301 1.09629 -3.12564 -1.01938 -0.96230 1.09895 -3.07797 2.93994 0.82904 -1.21261 0.89739 -1.21350 3.02803 -1.23513 2.93716 0.89551 -2.94880 -0.83672 1.19857 -0.89148 1.22060 -3.02730 1.23854 -2.93257 -0.89728 -1.00532 1.10458 -3.09394 -3.10238 -0.99248 1.09218 1.06532 -3.10796 -1.02330 -0.96689 -3.09941 1.15379 1.14646 -0.98607 -3.01605 -3.10925 1.04141 -0.98857 0.95551 3.08962 -1.16540 -1.15596 0.97815 3.00632 3.10003 -1.04905 0.97912 0.97680 3.11349 -1.12035 3.09193 -1.05457 0.99478 -1.14948 0.98721 3.03656 -0.97222 -3.10924 1.12455 -3.08909 1.05708 -0.99232 1.15466 -0.98235 -3.03175 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00006 -0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00000 0.00003 0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00010 0.00005 -0.00005 0.00003 0.00008 0.00007 0.00012 -0.00019 -0.00023 -0.00024 -0.00014 -0.00019 -0.00020 0.00002 -0.00005 0.00006 -0.00001 0.00001 0.00007 -0.00003 0.00003 -0.00006 0.00000 -0.00011 -0.00004 0.00015 0.00021 0.00021 0.00010 0.00016 0.00015 0.00009 0.00010 0.00006 0.00004 0.00005 0.00001 0.00004 0.00005 0.00002 0.00005 0.00004 0.00003 -0.00000 -0.00001 -0.00002 0.00006 0.00005 0.00005 -0.00005 -0.00003 -0.00005 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00023 0.00023 0.00023 0.00019 0.00018 0.00019 0.00025 0.00024 0.00025 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00006 -0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00000 0.00003 0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00010 0.00005 -0.00005 0.00003 0.00008 0.00007 0.00012 -0.00019 -0.00023 -0.00024 -0.00014 -0.00019 -0.00020 0.00002 -0.00005 0.00006 -0.00001 0.00001 0.00007 -0.00003 0.00003 -0.00006 0.00000 -0.00011 -0.00004 0.00015 0.00021 0.00021 0.00010 0.00016 0.00015 0.00009 0.00010 0.00006 0.00004 0.00005 0.00001 0.00004 0.00005 0.00002 0.00005 0.00004 0.00003 -0.00000 -0.00001 -0.00002 0.00006 0.00005 0.00005 -0.00005 -0.00003 -0.00005 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00023 0.00023 0.00023 0.00019 0.00018 0.00019 0.00025 0.00024 0.00025 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 2.56365 2.04907 2.83139 2.04981 2.68516 2.64827 2.71387 2.64056 2.85183 2.67500 2.19142 2.07520 3.02710 2.91795 2.92241 2.89566 2.89580 2.07667 2.06866 2.89499 2.07704 2.06913 2.88627 2.07035 2.07370 2.88632 2.07055 2.07376 2.07052 2.07669 2.06838 2.06916 2.06545 2.04773 2.20162 2.08721 2.15340 2.04170 2.10220 2.10913 2.07143 2.09359 2.11711 2.07149 2.11065 2.07929 2.09281 1.93274 1.89757 1.93535 1.89546 1.97302 1.82494 1.89933 1.87591 1.91780 1.90533 1.93012 1.93423 1.98483 1.89749 1.91807 1.89313 1.89677 1.87003 1.98600 1.89421 1.91674 1.89529 1.90089 1.86691 1.94584 1.89934 1.91898 1.92935 1.90933 1.85902 1.94925 1.89907 1.91840 1.92899 1.90802 1.85791 1.92566 1.92826 1.90671 1.92773 1.90733 1.86705 1.94274 1.94116 1.93796 1.89051 1.87544 1.87313 2.08186 2.10868 2.08950 3.14566 3.14079 3.13836 3.11270 -0.02170 3.08802 3.07340 -0.10007 0.32607 2.40721 -1.87890 -2.86089 -0.77975 1.21732 -0.13079 3.09628 2.97948 -0.07664 -3.02231 0.15101 0.16789 -2.94198 0.09366 -3.13245 -2.99992 0.05715 -0.35444 -2.43685 1.82942 2.75518 0.67278 -1.34415 -3.00442 -0.94316 1.16307 1.09633 -3.12560 -1.01937 -0.96226 1.09901 -3.07795 2.93999 0.82908 -1.21258 0.89739 -1.21351 3.02802 -1.23506 2.93722 0.89556 -2.94885 -0.83675 1.19852 -0.89148 1.22062 -3.02729 1.23850 -2.93258 -0.89731 -1.00508 1.10482 -3.09371 -3.10219 -0.99230 1.09237 1.06557 -3.10772 -1.02306 -0.96691 -3.09944 1.15377 1.14643 -0.98609 -3.01607 -3.10928 1.04138 -0.98859 0.95550 3.08961 -1.16540 -1.15599 0.97812 3.00629 3.10002 -1.04905 0.97912 0.97681 3.11350 -1.12033 3.09195 -1.05455 0.99480 -1.14946 0.98723 3.03658 -0.97221 -3.10921 1.12456 -3.08907 1.05712 -0.99230 1.15468 -0.98232 -3.03174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000563 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.914356e-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 1 1 1 2 2 3 3 3 4 4 7 9 9 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 20 20 27 27 27 31 33 2 5 9 6 31 4 7 31 9 33 8 10 11 12 13 27 14 15 16 17 18 19 20 21 22 20 23 24 25 26 28 29 30 32 34 1.3566 1.0843 1.4983 1.0847 1.4209 1.4014 1.4361 1.3973 1.5091 1.4155 1.1596 1.0981 1.6019 1.5441 1.5465 1.5323 1.5324 1.0989 1.0947 1.532 1.0991 1.0949 1.5274 1.0956 1.0974 1.5274 1.0957 1.0974 1.0957 1.0989 1.0945 1.095 1.093 1.0836 1.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 4 4 7 3 3 9 1 1 1 4 4 10 9 9 9 12 12 13 11 11 11 14 14 15 11 11 11 17 17 18 12 12 12 20 20 21 13 13 13 20 20 23 14 14 14 17 17 25 11 11 11 28 28 29 2 2 3 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 5 9 9 6 31 31 7 31 31 9 33 33 4 10 11 10 11 11 12 13 27 13 27 27 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 28 29 30 29 30 30 3 32 32 119.5885 123.3775 116.9834 120.4463 120.846 118.683 119.9548 121.2993 118.6887 120.9335 119.1345 119.9072 110.7369 108.7257 110.8862 108.603 113.0448 104.5614 108.821 107.4795 109.8824 109.1689 110.5875 110.8253 113.7223 108.7182 109.8964 108.4675 108.678 107.1452 113.7879 108.5301 109.8215 108.5924 108.9138 106.9667 111.4877 108.8242 109.9501 110.5441 109.3962 106.5136 111.6842 108.8095 109.9154 110.5223 109.3218 106.4502 110.3328 110.4818 109.246 110.4501 109.2819 106.974 111.3125 111.2198 111.037 108.3175 107.4539 107.3223 119.2809 120.8185 119.7197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 3 4 3 7 33 7 8 34 8 34 8 34 -1 -1 -2 180.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9598 179.8121 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 5 5 9 9 2 2 2 5 5 5 1 1 6 6 7 7 31 31 4 4 7 7 3 3 3 33 33 33 1 1 1 4 4 4 10 10 10 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 9 9 9 12 12 12 13 13 13 11 11 11 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 12 12 12 21 21 21 22 22 22 13 13 13 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 2 2 2 9 9 9 9 9 9 31 31 31 31 4 4 4 4 31 31 31 31 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 27 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 31 6 31 4 10 11 4 10 11 3 32 3 32 9 33 9 33 2 32 2 32 1 10 11 1 10 11 12 13 27 12 13 27 12 13 27 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 28 29 30 28 29 30 28 29 30 20 21 22 20 21 22 20 21 22 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 17 25 26 14 25 26 14 25 26 14 25 -1.2452 176.926 176.0886 -5.7402 18.6933 137.9361 -107.6396 -163.9085 -44.6657 69.7586 -7.4945 177.4066 170.7084 -4.3905 -173.1665 8.6482 9.621 -168.5643 5.3702 -179.4762 -171.8768 3.2768 -20.3164 -139.6331 104.806 157.855 38.5383 -77.0226 -172.1455 -54.0444 66.6355 62.8129 -179.0861 -58.4062 -55.1358 62.9653 -176.3548 168.4459 47.5006 -69.4774 51.4168 -69.5286 173.4935 -70.7675 168.2871 51.3091 -168.9538 -47.9407 68.6728 -51.0781 69.935 -173.4515 70.963 -168.0239 -51.4104 -57.6004 63.2881 -177.2699 -177.7533 -56.8649 62.5772 61.0385 -178.073 -58.631 -55.3984 -177.5833 66.1073 65.6871 -56.4977 -172.8071 -178.1467 59.6685 -56.6409 54.7465 177.0221 -66.7724 -66.2318 56.0438 172.2493 177.6184 -60.106 56.0994 55.9666 178.3897 -64.1912 177.1546 -60.4223 56.9969 -65.8602 56.5628 173.982 -55.7044 -178.1461 64.4317 -176.9919 60.5664 -56.8558 66.1573 -56.2844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0332170913 PCM SMD-Coulomb. Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.356629 0.000000 2.804786 2.431821 0.000000 2.474575 2.822953 1.401396 0.000000 1.084319 2.113971 3.884917 3.452532 0.000000 2.123305 1.084717 3.401576 3.903382 2.441788 0.000000 4.238171 3.735303 1.436111 2.456855 5.315534 4.585005 0.000000 5.396746 4.842020 2.595751 3.513529 6.472681 5.625774 1.159648 0.000000 1.498307 2.514339 2.532894 1.509102 2.212460 3.497235 3.846913 4.958576 0.000000 2.123035 3.295434 3.330154 2.130876 2.464703 4.187633 4.543318 5.602348 1.098141 0.000000 2.553878 3.532606 3.561351 2.595382 2.955271 4.403649 4.735045 5.770164 1.601883 2.157887 0.000000 3.884364 4.870935 4.272822 3.074112 4.298509 5.826123 5.160507 6.034430 2.558572 2.671294 1.544117 0.000000 2.910920 4.069139 4.824782 3.906502 2.718435 4.678311 6.120123 7.205187 2.538848 2.714308 1.546467 2.518736 0.000000 5.101868 6.097943 5.664502 4.560265 5.346396 6.966480 6.499857 7.312358 3.950145 4.044877 2.576119 1.532393 2.943834 0.000000 4.035974 5.157911 4.596969 3.242152 4.339748 6.112031 5.499213 6.374260 2.659934 2.310929 2.163569 1.098925 2.816998 2.150053 0.000000 4.261583 5.030025 3.897562 2.802033 4.890439 6.056058 4.520501 5.262175 2.861100 3.124842 2.175582 1.094691 3.472615 2.149654 1.765006 0.000000 4.410206 5.483777 6.091914 5.156410 4.188509 6.046205 7.284238 8.303297 3.937357 4.070980 2.578690 2.942735 1.531959 2.507366 3.361386 3.928993 0.000000 3.037509 4.351546 5.137682 4.078113 2.651806 4.949103 6.453754 7.549296 2.633810 2.357828 2.163329 2.818460 1.099118 3.369733 2.672683 3.825693 2.151434 0.000000 2.613212 3.607745 4.875058 4.217048 2.220998 4.002660 6.240086 7.361558 2.829396 3.187068 2.176882 3.471728 1.094940 3.928588 3.824984 4.310637 2.152497 1.763332 0.000000 5.270145 6.404803 6.511120 5.391025 5.200795 7.125475 7.545792 8.467615 4.394233 4.337088 3.016155 2.528974 2.531580 1.527355 2.799983 3.465096 1.527375 2.809694 3.468943 0.000000 5.976921 6.982557 6.291905 5.126861 6.254438 7.901638 6.980427 7.689659 4.698915 4.652233 3.505505 2.152197 3.936491 1.095582 2.441175 2.463015 3.464782 4.186145 4.966126 2.169691 0.000000 5.405721 6.228452 5.751413 4.847268 5.729494 7.062844 6.499869 7.256568 4.369244 4.704975 2.876122 2.167933 3.359970 1.097355 3.060805 2.461465 2.789014 4.048409 4.163240 2.156440 1.757255 0.000000 4.939873 6.043042 6.943297 6.018633 4.486547 6.468573 8.203227 9.257939 4.678890 4.689146 3.507811 3.933357 2.151707 3.464644 4.173689 4.964614 1.095691 2.439710 2.469022 2.169516 4.308833 3.793593 0.000000 4.731572 5.604738 6.196845 5.441427 4.617382 6.117230 7.323529 8.302319 4.362008 4.732573 2.883387 3.365023 2.167134 2.790458 4.046376 4.171458 1.097386 3.061089 2.460892 2.155527 3.793672 2.623637 1.756641 0.000000 6.293425 7.387866 7.495945 6.415582 6.191050 8.069882 8.482955 9.365320 5.460602 5.432700 4.018618 3.481908 3.483327 2.168975 3.794931 4.296652 2.168593 3.803870 4.299321 1.095675 2.516838 2.475982 2.517029 2.472646 0.000000 5.403584 6.652163 6.781878 5.543104 5.238669 7.379355 7.844516 8.781588 4.489522 4.159641 3.396972 2.797929 2.803806 2.155693 2.620418 3.787122 2.156172 2.634945 3.795627 1.098940 2.478058 3.060137 2.477467 3.059653 1.763861 0.000000 3.081663 3.542872 3.483697 3.045090 3.647220 4.323284 4.494068 5.449755 2.565846 3.466800 1.532312 2.529086 2.534654 3.160210 3.463644 2.701956 3.169554 3.466066 2.708485 3.777828 4.125654 2.887093 4.138027 2.903227 4.554868 4.478431 0.000000 2.731730 2.921763 3.465356 3.354391 3.242287 3.513947 4.574117 5.577401 2.790713 3.783965 2.182920 3.491573 2.802087 4.150073 4.309867 3.718586 3.597456 3.734622 2.526946 4.527880 5.161323 3.879192 4.391174 3.256720 5.289557 5.198159 1.094536 0.000000 3.521221 3.741476 2.984494 2.731061 4.306717 4.616132 3.718325 4.559881 2.836642 3.783688 2.182076 2.761724 3.496114 3.533520 3.708433 2.478447 4.135076 4.313599 3.740616 4.484870 4.317447 3.178704 5.154474 3.868914 5.240049 5.159740 1.094952 1.774892 0.000000 4.050636 4.547509 4.534784 4.066842 4.455858 5.233735 5.443105 6.319352 3.532432 4.309309 2.178304 2.803764 2.778090 2.861554 3.836244 3.051265 2.842868 3.816671 3.008819 3.396703 3.843694 2.288742 3.820581 2.269065 3.957732 4.295832 1.092988 1.763597 1.762445 0.000000 2.415828 1.420924 1.397333 2.439482 3.397362 2.162215 2.437542 3.487534 2.912279 3.793142 3.929941 5.023505 4.886201 6.324519 5.397419 4.868427 6.219244 5.255109 4.620760 6.939666 7.107653 6.350285 6.945253 6.246089 7.911659 7.256359 3.676787 3.229324 3.446078 4.719437 0.000000 3.394997 2.184241 2.151296 3.415040 4.288999 2.497834 2.643969 3.448254 3.993217 4.871151 4.928284 6.018140 5.865005 7.272490 6.444349 5.787199 7.150205 6.285878 5.509157 7.918711 8.056940 7.202401 7.865855 7.078695 8.856869 8.289496 4.467120 3.909689 4.142553 5.440295 1.083612 0.000000 3.767149 4.216575 2.428841 1.415540 4.637918 5.288023 2.813876 3.546867 2.532062 2.677922 3.307980 3.091772 4.666773 4.544188 3.034834 2.526330 5.728207 4.704785 5.223603 5.583249 4.811918 4.940885 6.636153 6.098181 6.566686 5.618973 3.910848 4.488041 3.436010 4.770996 3.712271 4.573535 0.000000 4.879237 5.368149 3.483267 2.580336 5.688949 6.432569 3.530544 3.971757 3.581330 3.508686 4.185104 3.576147 5.500102 4.873836 3.350714 2.884897 6.413063 5.451460 6.180691 6.010555 4.880402 5.333527 7.324899 6.831658 6.929332 5.952934 4.839680 5.532539 4.308047 5.578728 4.816950 5.612921 1.165049 0.000000 C15H17N2(2) 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 0 208.17389999999992 AuxInfo=1/0/N:1;2;3;4;7;9;11;12;13;14;17;20;27;31;33;8;34;5;6;10;15;16;18;19;21;22;23;24;25;26;28;29;30;32/rA:34nC0C0C0C0H0H0C0N0C0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4925,-1.9471,-.9399;1.5847,-2.4875,-.3437;2.4635,-.2738,.1473;1.3729,.3232,-.4993;-.2103,-2.5921,-1.4555;1.7472,-3.5598,-.3627;3.5427,.5399,.6326;4.4142,1.1939,1.0295;.1588,-.4876,-.8814;-.1806,-.1634,-1.8742;-1.0968,-.2268,.0785;-1.5228,1.2519,-.0491;-2.2514,-1.1318,-.4109;-2.8762,1.5617,.5993;-1.5799,1.5117,-1.1153;-.7625,1.8987,.4004;-3.6042,-.8093,.2316;-2.3453,-1.0199,-1.5003;-2.0079,-2.1816,-.2173;-3.9795,.66,.0494;-3.1186,2.6159,.4251;-2.8086,1.4329,1.687;-4.3686,-1.4585,-.2096;-3.5754,-1.0465,1.3027;-4.9331,.8757,.544;-4.1186,.8691,-1.0205;-.7226,-.5567,1.5273;-.3808,-1.592,1.624;.0714,.1033,1.8916;-1.5808,-.4314,2.1925;2.5562,-1.6615,.2831;3.4067,-2.0955,.7953;1.4356,1.6984,-.8288;1.5037,2.8225,-1.1272; 0.8510534 0.3382186 0.2775733 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 331 RedAO= T EigKep= 3.61D-04 NBF= 331 NBsUse= 331 1.00D-06 EigRej= -1.00D+00 NBFU= 331 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 348 347 347 347 348 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -691.088729618283 -691.088729618 1 0.8145 6.862030515073e+02 -3.931797936419e+03 1.388824214314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368455410 LenY= 5368333865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8145 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10315 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5368709120 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.27D-14 1.00D-09 XBig12= 2.01D+02 5.69D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.27D-14 1.00D-09 XBig12= 2.34D+01 6.29D-01. 102 vectors produced by pass 2 Test12= 3.27D-14 1.00D-09 XBig12= 2.45D+00 3.49D-01. 102 vectors produced by pass 3 Test12= 3.27D-14 1.00D-09 XBig12= 5.97D-02 3.06D-02. 102 vectors produced by pass 4 Test12= 3.27D-14 1.00D-09 XBig12= 8.98D-04 3.17D-03. 102 vectors produced by pass 5 Test12= 3.27D-14 1.00D-09 XBig12= 8.58D-06 3.40D-04. 100 vectors produced by pass 6 Test12= 3.27D-14 1.00D-09 XBig12= 7.93D-08 3.22D-05. 54 vectors produced by pass 7 Test12= 3.27D-14 1.00D-09 XBig12= 6.74D-10 2.23D-06. 14 vectors produced by pass 8 Test12= 3.27D-14 1.00D-09 XBig12= 5.01D-12 2.11D-07. 3 vectors produced by pass 9 Test12= 3.27D-14 1.00D-09 XBig12= 4.57D-14 1.89D-08. 2 vectors produced by pass 10 Test12= 3.27D-14 1.00D-09 XBig12= 4.58D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 785 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.79 Bohr**3. 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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 34.1777 48.9491 95.5469 116.3133 129.9747 142.6233 178.2757 196.3389 200.5443 274.4637 286.5406 293.3276 312.6866 340.2856 386.4232 405.4794 412.9638 416.7277 467.7970 476.8416 492.7599 518.6498 547.0070 567.2875 615.9946 634.8090 670.2466 719.0454 741.6295 787.5375 804.4766 812.8027 857.7615 866.9367 884.0575 897.5277 918.7825 952.0237 998.2222 1005.3583 1008.8682 1014.7265 1019.1336 1068.2390 1074.7605 1102.7707 1132.0486 1137.1403 1145.9917 1178.0113 1189.7689 1200.1938 1215.6919 1245.5106 1262.8614 1281.6326 1296.8170 1308.8022 1322.7056 1351.3659 1370.1141 1386.0834 1402.6282 1404.6237 1411.3343 1413.9571 1432.0256 1440.2454 1482.7837 1485.2312 1490.3099 1493.8467 1503.8347 1509.9292 1512.4503 1543.2121 1633.0902 2294.3510 2370.3226 3044.9950 3045.7924 3048.1088 3059.3301 3060.4336 3061.2277 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -691.0887296 0.814457 0. 0.752207 3.782E-9 4.054E-6 0.2885165 0.3039296 -690.7848 -690.7838558 -690.8432146 -0.9738294,-4.9237062,5.8975356,-16.9211251,0.0800503,5.2819014 C01 [X(C15H17N2)] -1.5752186 -4.1449526 0.3654925 0.2385918 0.1730103 0.1992195 -0.2955648 -0.1411904 0.079775 0.1609532 0.0191595 -0.0875459 -0.4019592 -0.3320063 -0.1011783 -0.0815793 0.1330401 -0.0385219 -0.1324091 -0.1289793 -0.2157109 -0.1117462 -0.7033819 0.0508169 -0.0674482 0.4207894 -0.1080424 -0.1163711 -0.3656864 0.1026603 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