Gaussian 16 GINC-N6012 ZW519 H-TS-propellane-ABO-fo_tight_redo ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 44 44 248 (5D, 7F) def2SVP 78 78 78 78 78 C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6504,-.0501,.0491;2.3724,-1.2187,-.5706;3.2343,-.0398,-.1367;2.5736,.0839,1.2322;2.3369,1.0032,-.7898;2.2442,-1.3785,-1.6459;2.4342,-2.1375,.0209;2.6503,-.7735,1.9082;2.6228,1.0588,1.7274;2.2073,.9469,-1.8753;2.377,2.0214,-.3898;-.5633,-.0465,.2278;-.9739,1.3667,.596;-1.0921,-.2083,-1.1966;-1.2174,-1.0041,1.0051;-2.4618,1.2603,.0681;-.9293,1.5676,1.6756;-.3986,2.144,.0658;-2.5374,-.1034,-.7026;-.8444,-1.1782,-1.6521;-.7813,.6028,-1.8726;-2.5262,-1.3101,.2828;-1.1852,-.9614,2.0987;-3.186,1.3006,.8964;-2.7,2.0877,-.6176;-3.3384,-.1275,-1.4586;-2.5818,-2.2666,-.2707;-3.3631,-1.306,.9997; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9525091.1.houk_pod_xgold.q/Gau-16637.inp" -scrdir="/work/9525091.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 H-TS-propellane-ABO-fo_tight_redo 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 12 12 12 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -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 /u/local/apps/gaussian/G16_C02/g16_avx2/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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 12 12 12 13 13 13 14 14 14 15 15 16 16 16 19 19 22 22 2 3 4 5 12 3 6 7 4 5 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 19 24 25 22 26 27 28 1.507 1.5948 1.5065 1.5114 2.221 1.5235 1.0946 1.0945 1.5251 1.5231 1.0945 1.0947 1.0947 1.0946 1.517 1.528 1.3961 1.5824 1.099 1.1029 1.531 1.0999 1.1007 1.5258 1.095 1.5683 1.101 1.1007 1.558 1.1017 1.1065 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 4 5 1 1 3 3 6 2 2 4 1 1 3 3 8 1 1 3 3 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 22 13 13 13 19 19 24 14 14 14 16 16 22 15 15 15 19 19 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 4 5 12 5 12 12 6 7 6 7 7 4 5 5 8 9 8 9 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 23 19 24 25 24 25 25 16 22 26 22 26 26 19 27 28 27 28 28 95.6437 95.4273 120.7862 95.489 123.191 119.7501 117.4594 117.117 117.3223 117.6268 114.5157 94.1995 94.2679 94.247 117.2822 117.5152 117.4198 117.3103 114.5264 117.438 117.5189 117.3653 117.3039 114.4904 106.9056 105.6529 120.712 103.3706 112.1489 106.5127 96.3657 113.438 113.4938 112.2246 112.1765 108.8001 91.0707 113.6732 113.3774 113.9971 114.4713 109.3849 106.0158 121.0346 120.3875 105.5316 111.4112 111.1501 111.7055 109.7003 107.3832 99.94 98.2925 117.6119 111.2441 113.0357 114.9803 98.6408 116.9513 110.0427 110.6565 113.7725 106.8891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 12 12 6 6 -1 -2 178.6818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.777 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 4 4 5 5 12 12 2 2 5 5 12 12 2 2 4 4 12 12 2 2 2 4 4 4 5 5 5 6 6 7 7 2 2 5 5 2 2 4 4 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 13 13 14 14 12 12 12 17 17 17 18 18 18 12 12 12 20 20 20 21 21 21 12 12 12 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 16 16 16 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 15 13 14 15 13 14 15 4 5 4 5 8 9 8 9 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 19 24 25 19 24 25 19 24 25 16 22 26 16 22 26 16 22 26 19 27 28 19 27 28 14 22 26 14 22 26 14 22 26 15 27 28 15 27 28 15 27 28 -156.6602 61.0141 -60.5787 157.0956 68.9763 -73.3494 -60.7526 156.5647 -156.7784 60.5389 72.0321 -70.6506 60.5329 -156.6069 156.7542 -60.3856 -69.7449 73.1153 -167.6903 -58.0471 62.6019 70.5382 -179.8185 -59.1695 -49.8289 59.8144 -179.5366 155.9666 61.3814 -61.1371 -155.7224 61.3622 -156.0581 155.9668 -61.4534 -61.4389 156.1422 -155.9802 61.6009 157.4301 -84.9777 39.8733 46.2013 163.7935 -71.3555 -68.1402 49.452 174.303 -177.74 65.3668 -60.389 -65.5914 177.5154 51.7596 52.7453 -64.1479 170.0963 -144.8455 73.2577 87.7825 -54.1143 -24.6183 -166.5151 -8.904 112.5146 -127.7637 -127.4541 -6.0355 113.6863 109.6926 -128.8888 -9.167 54.6275 -58.7816 177.3106 171.2368 57.8277 -66.0801 -61.7658 -175.1749 60.9173 -14.1383 104.3876 -133.4432 128.0583 -113.4158 8.7534 -30.0291 72.9873 -155.8908 -151.2566 -48.2402 82.8817 89.7911 -167.1925 -36.0706 47.1822 -75.9946 163.6523 -56.93 179.8932 59.5401 172.9582 49.7814 -70.5717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 260 A 248 A 412 260 701.6310466180 28 1.00e+00 60 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 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 Berny optimization. saddle point Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04285 0.00019 0.00418 0.00549 0.00623 0.00678 0.01057 0.01275 0.01424 0.01814 0.02081 0.02657 0.02751 0.02767 0.02845 0.02986 0.03033 0.03039 0.03081 0.03691 0.03790 0.03812 0.03852 0.04023 0.04138 0.04296 0.04328 0.04564 0.04790 0.05128 0.05396 0.05480 0.05657 0.05760 0.05766 0.06028 0.06423 0.06808 0.07043 0.07515 0.08116 0.08599 0.08879 0.09666 0.10504 0.10686 0.13320 0.13405 0.15646 0.15806 0.16953 0.19591 0.20744 0.21989 0.22192 0.23580 0.27204 0.27445 0.27632 0.28420 0.30449 0.32597 0.33197 0.33828 0.33904 0.33961 0.34082 0.34232 0.34468 0.34581 0.34841 0.35715 0.35836 0.35850 0.35926 0.35957 0.35968 0.36034 1.144917494e-16 0.00000000e+00 Linear search 1 2 0.00006097 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.84772 3.01370 2.84698 2.85611 4.19692 2.87897 2.06852 2.06827 2.88195 2.87824 2.06831 2.06860 2.06866 2.06853 2.86669 2.88742 2.63842 2.99022 2.07671 2.08417 2.89312 2.07842 2.07998 2.88344 2.06919 2.96350 2.08058 2.07998 2.94409 2.08181 2.09097 2.08247 1.66929 1.66554 2.10810 1.66660 2.15022 2.08990 2.05005 2.04407 2.04763 2.05302 1.99867 1.64409 1.64527 1.64491 2.04696 2.05102 2.04939 2.04743 1.99886 2.04968 2.05110 2.04839 2.04734 1.99823 1.86586 1.84432 2.10663 1.80425 1.95722 1.85899 1.68189 1.97972 1.98100 1.95860 1.95792 1.89892 1.58947 1.98397 1.97881 1.98962 1.99793 1.90913 1.85027 2.11262 2.10134 1.84190 1.94460 1.93983 1.94975 1.91450 1.87417 1.74428 1.71553 2.05272 1.94166 1.97283 2.00673 1.72160 2.04127 1.92055 1.93136 1.98566 1.86556 3.11852 3.17273 -2.73420 1.06496 -1.05725 2.74190 1.20374 -1.28029 -1.06036 2.73255 -2.73635 1.05657 1.25724 -1.23303 1.05648 -2.73331 2.73585 -1.05394 -1.21721 1.27618 -2.92833 -1.01445 1.09142 1.22943 -3.13988 -1.03401 -0.87137 1.04250 -3.13481 2.72215 1.07134 -1.06701 -2.71782 1.07097 -2.72373 2.72211 -1.07258 -1.07233 2.72519 -2.72238 1.07514 2.74794 -1.48303 0.69605 0.80623 2.85845 -1.24566 -1.18939 0.86283 3.04191 -3.10223 1.14080 -1.05404 -1.14471 3.09833 0.90348 0.92053 -1.11962 2.96872 -2.52821 1.27797 1.53226 -0.94475 -0.42954 -2.90655 -0.15524 1.96413 -2.22954 -2.22414 -0.10476 1.98475 1.91487 -2.24894 -0.15943 0.95342 -1.02603 3.09462 2.98862 1.00917 -1.15336 -1.07802 -3.05747 1.06318 -0.24692 1.82182 -2.32911 2.23531 -1.97913 0.15312 -0.52422 1.27377 -2.72092 -2.64026 -0.84227 1.44623 1.56686 -2.91833 -0.62984 0.82364 -1.32631 2.85633 -0.99348 3.13976 1.03921 3.01882 0.86887 -1.23167 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 3.01370 2.84698 2.85611 4.19692 2.87897 2.06852 2.06827 2.88195 2.87824 2.06831 2.06860 2.06866 2.06853 2.86669 2.88742 2.63842 2.99022 2.07671 2.08417 2.89312 2.07842 2.07998 2.88344 2.06919 2.96350 2.08058 2.07998 2.94409 2.08181 2.09097 2.08247 1.66929 1.66554 2.10809 1.66660 2.15023 2.08990 2.05005 2.04407 2.04763 2.05302 1.99867 1.64409 1.64527 1.64491 2.04696 2.05102 2.04939 2.04743 1.99886 2.04968 2.05110 2.04839 2.04734 1.99823 1.86586 1.84432 2.10663 1.80425 1.95722 1.85899 1.68189 1.97972 1.98100 1.95860 1.95792 1.89892 1.58947 1.98397 1.97881 1.98962 1.99793 1.90913 1.85027 2.11262 2.10134 1.84190 1.94460 1.93983 1.94975 1.91450 1.87417 1.74428 1.71553 2.05272 1.94166 1.97283 2.00673 1.72160 2.04127 1.92055 1.93136 1.98566 1.86556 3.11851 3.17272 -2.73420 1.06496 -1.05725 2.74190 1.20374 -1.28029 -1.06036 2.73255 -2.73635 1.05657 1.25722 -1.23304 1.05648 -2.73331 2.73585 -1.05394 -1.21720 1.27619 -2.92823 -1.01435 1.09152 1.22954 -3.13977 -1.03390 -0.87128 1.04260 -3.13472 2.72215 1.07134 -1.06701 -2.71782 1.07096 -2.72373 2.72211 -1.07259 -1.07233 2.72519 -2.72238 1.07514 2.74794 -1.48303 0.69605 0.80623 2.85845 -1.24566 -1.18939 0.86283 3.04191 -3.10223 1.14080 -1.05405 -1.14471 3.09833 0.90348 0.92053 -1.11962 2.96872 -2.52821 1.27797 1.53226 -0.94475 -0.42954 -2.90655 -0.15524 1.96413 -2.22954 -2.22414 -0.10476 1.98476 1.91487 -2.24894 -0.15943 0.95342 -1.02603 3.09462 2.98863 1.00917 -1.15336 -1.07802 -3.05747 1.06318 -0.24692 1.82183 -2.32911 2.23532 -1.97913 0.15313 -0.52423 1.27377 -2.72092 -2.64026 -0.84227 1.44623 1.56686 -2.91833 -0.62984 0.82364 -1.32631 2.85633 -0.99348 3.13976 1.03921 3.01882 0.86887 -1.23167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000249 0.000061 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -9.743943e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 3 3 4 4 5 5 12 12 12 13 13 13 14 14 14 15 15 16 16 16 19 19 22 22 2 3 4 5 12 3 6 7 4 5 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 19 24 25 22 26 27 28 1.5069 1.5948 1.5066 1.5114 2.2209 1.5235 1.0946 1.0945 1.5251 1.5231 1.0945 1.0947 1.0947 1.0946 1.517 1.528 1.3962 1.5824 1.099 1.1029 1.531 1.0999 1.1007 1.5258 1.095 1.5682 1.101 1.1007 1.5579 1.1016 1.1065 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 5 1 1 3 3 6 2 2 4 1 1 3 3 8 1 1 3 3 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 22 13 13 13 19 19 24 14 14 14 16 16 22 15 15 15 19 19 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 4 5 12 5 12 12 6 7 6 7 7 4 5 5 8 9 8 9 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 23 19 24 25 24 25 25 16 22 26 22 26 26 19 27 28 27 28 28 95.6431 95.4284 120.7855 95.4893 123.1987 119.7422 117.4592 117.1166 117.3205 117.6294 114.5154 94.1992 94.2668 94.2462 117.2821 117.5148 117.4214 117.3091 114.5262 117.4381 117.5193 117.3643 117.3042 114.4904 106.9056 105.6718 120.701 103.3758 112.1403 106.5124 96.3654 113.4298 113.5032 112.2197 112.1804 108.8002 91.0699 113.6729 113.3773 113.9966 114.473 109.3848 106.0127 121.0443 120.3979 105.5331 111.4176 111.1442 111.7122 109.6926 107.3819 99.9399 98.2924 117.612 111.249 113.0346 114.9774 98.6403 116.956 110.0393 110.6585 113.77 106.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 12 6 -1 178.678 -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 4 4 5 5 12 12 2 2 5 5 12 12 2 2 4 4 12 12 2 2 2 4 4 4 5 5 5 6 6 7 7 2 2 5 5 2 2 4 4 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 13 13 14 14 12 12 12 17 17 17 18 18 18 12 12 12 20 20 20 21 21 21 12 12 12 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 16 16 16 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 15 13 14 15 13 14 15 4 5 4 5 8 9 8 9 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 19 24 25 19 24 25 19 24 25 16 22 26 16 22 26 16 22 26 19 27 28 19 27 28 14 22 26 14 22 26 14 22 26 15 27 28 15 27 28 15 27 -156.658 61.0177 -60.5762 157.0995 68.969 -73.3552 -60.7543 156.5638 -156.7813 60.5369 72.0344 -70.6474 60.532 -156.6071 156.7528 -60.3863 -69.7411 73.1198 -167.7809 -58.1237 62.5337 70.441 -179.9019 -59.2445 -49.926 59.7311 -179.6115 155.9675 61.3832 -61.1354 -155.7198 61.3618 -156.058 155.9652 -61.4546 -61.4401 156.142 -155.9809 61.6012 157.4454 -84.9711 39.8809 46.1934 163.7769 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0212244091 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 0 144.1284 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3.573423 4.062736 1.557943 2.566986 3.368904 0.000000 3.615269 4.453882 5.037408 3.996652 4.960744 5.093367 4.334292 3.844651 4.327632 5.562479 5.271289 2.173730 2.779151 3.381707 1.094971 3.269670 2.576763 3.794253 3.226911 3.772585 4.287535 2.284292 0.000000 5.092611 6.276726 6.639746 5.895962 5.782578 6.567733 6.646305 6.275485 5.872497 6.074885 5.755334 3.023517 2.233471 3.323009 3.033216 1.100996 2.402370 3.028308 2.224633 4.257205 3.733215 2.762135 3.251069 0.000000 4.892833 6.055478 6.322370 5.936181 5.155152 6.126152 6.680134 6.571235 5.905457 5.193444 5.081938 3.135866 2.229760 2.861915 3.793353 1.100675 2.943616 2.401308 2.198658 3.895880 2.731203 3.519352 4.355680 1.774183 0.000000 5.212488 5.882332 6.705152 6.499068 5.825031 5.725098 6.290176 6.900999 6.862187 5.663933 6.198035 3.248286 3.470574 2.262943 3.366930 2.241636 4.300998 4.015922 1.101648 2.713232 2.691368 2.256163 4.241093 2.758274 2.453859 0.000000 4.788276 5.072599 6.229307 5.862545 5.928513 5.095394 5.026610 5.862312 6.492174 5.985200 6.556175 3.041680 4.066619 2.704215 2.254598 3.545187 4.606247 4.933018 2.206321 2.472025 3.747120 1.106492 3.044428 3.801875 4.369621 2.561045 0.000000 5.255086 5.946832 6.813208 6.101917 6.404843 6.199859 5.937521 6.105320 6.477632 6.660672 6.778712 3.165665 3.607562 3.344526 2.166788 2.875127 3.825674 4.643680 2.241781 3.659494 4.308029 1.101994 2.463845 2.614977 3.817459 2.726144 1.774030 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6505,-.05,.0492;2.3726,-1.2194,-.5689;3.2344,-.0398,-.1367;2.5736,.0857,1.232;2.3367,1.0022,-.7912;2.2444,-1.3808,-1.644;2.4345,-2.1374,.0239;2.6505,-.7707,1.9092;2.6227,1.0614,1.7259;2.2071,.9442,-1.8767;2.3766,2.0209,-.3927;-.5633,-.0464,.2275;-.9738,1.3667,.5961;-1.0924,-.2082,-1.1967;-1.2173,-1.0041,1.005;-2.4618,1.2603,.0683;-.9292,1.5672,1.6756;-.3986,2.1442,.066;-2.5376,-.1034,-.7024;-.8447,-1.1782,-1.6523;-.7817,.6029,-1.8728;-2.5261,-1.3102,.2829;-1.1847,-.9617,2.0987;-3.186,1.3008,.8965;-2.6999,2.0876,-.6175;-3.3387,-.1275,-1.4582;-2.5818,-2.2666,-.2707;-3.3629,-1.3061,.9999; 2.0795256 0.6067590 0.5796695 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 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 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 0.3755 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8394 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548556. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.01D+02 7.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D+01 1.62D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D+00 2.64D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.98D-02 5.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.24D-04 3.86D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.17D-06 1.84D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.15D-08 1.55D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.03D-10 1.51D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.11D-14 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.742 11.526 116.676 -7.851 -3.635 111.741 181.768 13.145 135.399 -11.614 -6.229 132.710 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 C C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.01424 -0.00200 -0.10992 -0.00194 -0.00123 0.00017 0.00025 0.00022 0.00019 0.00003 0.00002 -0.22154 0.05933 0.00704 0.15677 -0.02883 -0.00044 0.00015 -0.01872 -0.00097 -0.00020 -0.04172 -0.00560 0.00033 -0.00090 -0.00030 0.01109 0.00381 8.00505 -1.12241 -61.78577 -1.08886 -0.69353 0.37913 0.55366 0.48540 0.42202 0.07374 0.05294 -124.52574 33.34655 3.95977 88.12203 -16.20457 -0.98240 0.34595 -10.52275 -2.16557 -0.45762 -23.45037 -12.52121 0.73083 -2.00251 -0.67178 24.78929 8.51256 2.85640 -0.40051 -22.04670 -0.38853 -0.24747 0.13528 0.19756 0.17320 0.15059 0.02631 0.01889 -44.43388 11.89888 1.41295 31.44413 -5.78219 -0.35055 0.12344 -3.75478 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-0.002134 0.008555 -0.000805 0.000741 -0.001392 0.003303 -0.000498 0.1064 0.3673 0.924 -0.0707 0.9297 -0.3614 0.9918 0.0269 -0.1249 -0.064 -0.0628 0.1268 -8.587 -8.43 17.018 -3.064 -3.008 6.072 -2.864 -2.812 5.676 1 C 13 0.9931 0.0417 -0.1093 0.0137 0.8861 0.4632 0.1161 -0.4616 0.8795 -0.0309 0.0127 0.0181 -4.141 1.709 2.432 -1.478 0.61 0.868 -1.381 0.57 0.811 2 C 13 0.992 0.0183 -0.1248 0.1253 -0.0256 0.9918 -0.0149 0.9995 0.0276 -0.2768 0.1383 0.1385 -37.142 18.554 18.588 -13.253 6.62 6.633 -12.389 6.189 6.2 3 C 13 0.9872 -2.0E-4 -0.1592 0.1585 0.093 0.983 -0.0146 0.9957 -0.0918 -0.031 0.0128 0.0182 -4.161 1.721 2.44 -1.485 0.614 0.871 -1.388 0.574 0.814 4 C 13 0.9968 -0.0689 -0.041 0.0322 0.8121 -0.5826 0.0734 0.5794 0.8117 -0.0216 0.0087 0.0129 -2.9 1.172 1.728 -1.035 0.418 0.617 -0.967 0.391 0.576 5 C 13 0.544 0.3842 0.746 -0.6635 0.7412 0.1021 -0.5137 -0.5505 0.6581 -0.0052 0.0016 0.0036 -2.766 0.854 1.912 -0.987 0.305 0.682 -0.923 0.285 0.638 6 H 1 0.2552 0.932 -0.2573 0.4619 0.1163 0.8793 0.8494 -0.3432 -0.4008 -0.0052 0.002 0.0032 -2.795 1.067 1.728 -0.997 0.381 0.617 -0.932 0.356 0.576 7 H 1 -0.2349 -0.5025 0.8321 -0.6327 0.7289 0.2616 0.7379 0.465 0.4891 -0.0052 0.002 0.0032 -2.789 1.063 1.726 -0.995 0.379 0.616 -0.93 0.355 0.576 8 H 1 -0.3867 0.6272 0.6761 0.7919 -0.1498 0.592 0.4726 0.7643 -0.4387 -0.005 0.0017 0.0033 -2.659 0.924 1.736 -0.949 0.33 0.619 -0.887 0.308 0.579 9 H 1 0.6213 -0.2279 0.7497 0.7701 0.3539 -0.5307 -0.1444 0.9071 0.3954 -0.0045 0.0019 0.0026 -2.425 1.035 1.39 -0.865 0.369 0.496 -0.809 0.345 0.464 10 H 1 -0.5258 0.8446 0.1007 0.7627 0.5206 -0.3837 0.3765 0.1249 0.9179 -0.0046 0.002 0.0026 -2.445 1.079 1.366 -0.873 0.385 0.487 -0.816 0.36 0.456 11 H 1 0.9925 -0.1047 0.0634 -0.0071 0.4682 0.8836 0.1222 0.8774 -0.4639 -0.4784 0.2246 0.2538 -64.201 30.142 34.059 -22.909 10.755 12.153 -21.415 10.054 11.361 12 C 13 0.899 0.1791 -0.3996 0.3883 0.0959 0.9165 -0.2024 0.9792 -0.0167 -0.0178 -0.0177 0.0355 -2.384 -2.379 4.763 -0.851 -0.849 1.7 -0.795 -0.794 1.589 13 C 13 0.2488 0.4953 0.8323 0.9657 -0.1922 -0.1744 0.0736 0.8472 -0.5261 -0.0083 0.0012 0.0071 -1.11 0.157 0.953 -0.396 0.056 0.34 -0.37 0.052 0.318 14 C 13 -0.5736 -0.5247 0.6291 0.6048 0.2466 0.7572 -0.5524 0.8148 0.1758 -0.3259 -0.2928 0.6187 -43.727 -39.296 83.023 -15.603 -14.022 29.625 -14.586 -13.108 27.694 15 C 13 0.9767 -0.0834 0.1978 -0.1056 0.6155 0.781 0.1869 0.7837 -0.5924 -0.0236 0.0075 0.0162 -3.17 1.001 2.169 -1.131 0.357 0.774 -1.057 0.334 0.724 16 C 13 0.9097 -0.3682 -0.1918 0.2103 0.0104 0.9776 0.358 0.9297 -0.0869 -0.0044 4.0E-4 0.004 -2.325 0.194 2.132 -0.83 0.069 0.761 -0.776 0.065 0.711 17 H 1 -0.3024 0.9377 0.1711 0.6844 0.0887 0.7237 -0.6634 -0.336 0.6686 -0.0048 -9.0E-4 0.0057 -2.582 -0.478 3.06 -0.921 -0.171 1.092 -0.861 -0.16 1.021 18 H 1 0.999 -0.0125 -0.0428 0.0401 0.6716 0.7398 -0.0194 0.7408 -0.6715 -0.0215 -0.0046 0.0261 -2.891 -0.612 3.503 -1.032 -0.219 1.25 -0.964 -0.204 1.169 19 C 13 0.4508 0.7087 0.5427 0.871 -0.4823 -0.0936 -0.1954 -0.5149 0.8347 -0.0059 -3.0E-4 0.0062 -3.153 -0.15 3.303 -1.125 -0.054 1.179 -1.052 -0.05 1.102 20 H 1 0.3974 -0.1355 0.9076 0.8158 -0.4007 -0.417 0.4202 0.9061 -0.0487 -0.0043 8.0E-4 0.0035 -2.29 0.447 1.842 -0.817 0.16 0.657 -0.764 0.149 0.615 21 H 1 0.7795 0.618 0.1028 -0.1231 -0.0097 0.9923 -0.6142 0.7862 -0.0686 -0.0178 -0.001 0.0188 -2.39 -0.132 2.522 -0.853 -0.047 0.9 -0.797 -0.044 0.841 22 C 13 0.8042 0.581 -0.1251 -0.5921 0.8015 -0.0841 0.0515 0.1417 0.9886 -0.04 -2.0E-4 0.0402 -21.36 -0.093 21.453 -7.622 -0.033 7.655 -7.125 -0.031 7.156 23 H 1 0.7455 0.1111 -0.6572 0.5746 0.3927 0.7181 -0.3378 0.9129 -0.229 -0.0042 -5.0E-4 0.0046 -2.216 -0.26 2.476 -0.791 -0.093 0.884 -0.739 -0.087 0.826 24 H 1 0.8408 -0.4877 0.235 -0.5152 -0.5873 0.6242 0.1664 0.6459 0.7451 -0.0014 1.0E-4 0.0013 -0.735 0.05 0.685 -0.262 0.018 0.244 -0.245 0.017 0.228 25 H 1 0.9376 0.0335 -0.3461 0.1601 0.8419 0.5154 0.3086 -0.5387 0.784 -0.0017 -8.0E-4 0.0025 -0.883 -0.444 1.327 -0.315 -0.158 0.473 -0.295 -0.148 0.443 26 H 1 -0.2027 0.9351 -0.2905 0.7461 -0.0447 -0.6644 0.6343 0.3514 0.6886 -0.0048 -0.004 0.0088 -2.553 -2.123 4.676 -0.911 -0.758 1.669 -0.852 -0.708 1.56 27 H 1 -3.41283180e-01 2.41299703e-01 -4.53164421e-02 1.78741525e+02 1.15262947e+01 1.16675648e+02 -7.85130371e+00 -3.63494885e+00 1.11741303e+02 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 6 6 6 6 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 0.000031358 0.000005024 0.000001672 0.000000261 -0.000005981 0.000003314 -0.000013156 -0.000001458 0.000002458 0.000008391 -0.000003946 0.000000569 -0.000007207 0.000003586 0.000001780 0.000002142 0.000001905 -0.000000377 -0.000003658 -0.000001089 -0.000001706 -0.000003431 -0.000000700 0.000000970 0.000001033 -0.000001046 -0.000000180 0.000001038 0.000000343 0.000000660 -0.000000667 -0.000000589 0.000001047 -0.000009064 0.000050395 -0.000057510 0.000017834 -0.000002112 -0.000018663 -0.000012418 -0.000001243 -0.000005071 -0.000032056 -0.000005531 0.000075678 0.000003894 -0.000022063 0.000018503 -0.000005425 -0.000008871 0.000000546 0.000000324 0.000005964 0.000008346 0.000005243 0.000015426 0.000010248 0.000000107 -0.000000105 -0.000000098 0.000002540 0.000000152 -0.000002220 0.000007771 -0.000021459 -0.000039905 0.000004506 -0.000010565 0.000002683 -0.000003713 0.000006941 -0.000003271 0.000007586 -0.000003927 -0.000000571 0.000001116 0.000000582 0.000004078 -0.000008058 -0.000002461 -0.000003292 0.000003705 0.000002827 0.000000314 0.000075678 0.000015026 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3760 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8394 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548556. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.01D+02 7.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D+01 1.62D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D+00 2.64D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.98D-02 5.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.24D-04 3.86D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.17D-06 1.84D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.15D-08 1.55D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.03D-10 1.51D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.11D-14 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3760 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8394 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548556. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.01D+02 7.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D+01 1.62D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D+00 2.64D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.98D-02 5.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.24D-04 3.86D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.17D-06 1.84D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.15D-08 1.55D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.03D-10 1.51D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.11D-14 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -466.059618577229 -466.107544047305 -0.047925470076 -466.166156885794 -0.058612838490 -466.174285339913 -0.008128454119 -466.176337827224 -0.002052487311 -466.177462478232 -0.001124651008 -466.177958343594 -0.000495865362 -466.178190938458 -0.000232594864 -466.178387921433 -0.000196982976 -466.178466923584 -0.000079002151 -466.178488176858 -0.000021253274 -466.178492907458 -0.000004730600 -466.178493587997 -0.000000680539 -466.178493842976 -0.000000254980 -466.178493915954 -0.000000072978 -466.178493927620 -0.000000011666 -466.178493929613 -0.000000001993 -466.178493929836 -0.000000000223 -466.178493929854 -0.000000000018 -466.178493929861 -0.000000000007 -466.178493930 20 0.3760 4.605740584659e+02 -2.479648559238e+03 8.512891919573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083490 LenY= 3221015449 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. 0.3760 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8394 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548556. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.01D+02 7.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D+01 1.62D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D+00 2.64D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.98D-02 5.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.24D-04 3.86D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.17D-06 1.84D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.15D-08 1.55D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.03D-10 1.51D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.11D-14 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.747 11.523 116.674 -7.848 -3.634 111.740 181.760 13.139 135.393 -11.607 -6.227 132.708 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 C C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.01426 -0.00200 -0.11002 -0.00194 -0.00124 0.00017 0.00025 0.00022 0.00019 0.00003 0.00002 -0.22170 0.05936 0.00704 0.15682 -0.02885 -0.00044 0.00016 -0.01874 -0.00097 -0.00021 -0.04174 -0.00561 0.00033 -0.00090 -0.00030 0.01110 0.00381 8.01768 -1.12458 -61.83966 -1.08889 -0.69458 0.38028 0.55502 0.48517 0.42152 0.07470 0.05361 -124.61837 33.36770 3.95986 88.14955 -16.21489 -0.98063 0.34877 -10.53113 -2.16730 -0.45830 -23.46406 -12.53877 0.73103 -2.00316 -0.67243 24.81043 8.52129 2.86091 -0.40128 -22.06593 -0.38854 -0.24784 0.13569 0.19805 0.17312 0.15041 0.02666 0.01913 -44.46693 11.90643 1.41298 31.45395 -5.78588 -0.34991 0.12445 -3.75777 -0.77335 -0.16353 -8.37256 -4.47414 0.26085 -0.71478 -0.23994 8.85298 3.04061 2.67441 -0.37512 -20.62749 -0.36321 -0.23169 0.12685 0.18513 0.16183 0.14060 0.02492 0.01788 -41.56822 11.13027 1.32087 29.40353 -5.40870 -0.32710 0.11634 -3.51281 -0.72293 -0.15287 -7.82677 -4.18248 0.24384 -0.66818 -0.22430 8.27587 2.84240 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 0.123798 -0.030240 -0.270419 -0.029898 -0.021434 0.000119 0.002428 0.002271 0.001067 -0.000550 0.000272 -0.467746 -0.015580 0.000614 -0.025563 -0.021900 -0.003081 0.001662 -0.021513 -0.001179 0.000489 -0.003749 -0.025867 -0.001940 -0.000914 -0.001240 0.001116 0.005683 -0.062890 0.013827 0.138504 0.018139 0.010006 0.001194 -0.004143 0.000449 -0.000030 0.002158 -0.002685 0.239515 0.033300 0.003116 0.303428 0.012597 0.002868 -0.003615 0.012269 -0.001394 0.002893 0.004816 -0.012831 0.003744 0.000241 0.000130 -0.003111 -0.002863 -0.060908 0.016414 0.131914 0.011759 0.011428 -0.001312 0.001715 -0.002720 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0.100000e+01 0.000000 0.000000 0.796422e+08 7.901143 18.193055 0.101482e+07 6.006388 13.830218 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8683 0.6128 -0.1148 1.0689 -81.0004 -72.5269 -70.9060 -0.2149 0.6978 0.5401 -6.1893 2.2842 3.9051 -0.2149 0.6978 0.5401 -52.3221 2.5967 1.1982 6.2090 -0.5349 6.6459 3.0982 0.6619 -2.3485 -0.2355 -2378.0233 -505.1524 -381.8997 2.6395 16.4867 -1.1453 3.4183 -3.7332 0.6546 -430.8332 -407.7178 -146.8631 -1.3611 7.0784 -2.1700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -466.1784939 0.375982 0. 0.032558 4.412E-9 6.404E-7 0.2452068 0.255726 -465.9227679 -465.9218238 -465.9710902 C01 [X(C12H16)] -0.3415952 0.2411281 -0.045044 0.015028 0.1075308 -0.0196392 0.0536519 -0.0862084 -0.003768 -0.0869376 -0.0156436 -0.0728677 0.4161652 0.0086191 -0.0630461 -0.1992732 0.0958871 0.0550629 -0.1204371 0.0132325 0.0825091 -1.9249857 -0.2170745 0.2497344 -0.0027728 -0.0383987 -0.0010527 0.2055439 0.0203717 -0.0618038 0.4430045 0.0442879 -0.0007756 0.0206368 0.0628461 0.0042241 0.1865 0.0340324 0.1026005 0.4812537 0.0805196 -0.0823162 0.1662046 0.1182838 -0.0568466 -0.1692501 -0.0596827 0.0967958 0.0884956 -0.0177195 -0.0363294 0.0118202 0.0323747 0.0056148 -0.0093451 -0.045429 -0.0717016 0.0864565 -0.0177113 0.000591 0.022489 -0.0399298 0.0149685 -0.009547 0.0767029 0.0095087 0.0855064 -0.0124199 0.0061223 0.0170813 -0.0243657 0.0812592 -0.0308495 0.0243407 -0.0092385 0.0898132 0.0086838 0.0043165 -0.0160868 -0.0528429 -0.0767444 -0.0239784 -0.023231 0.0094381 0.0890205 0.0049376 -0.0376919 -0.0101969 0.0324174 -0.0255413 -0.0113287 0.0273155 -0.0725032 0.0906571 0.0095719 -0.0036401 -0.0099133 -0.0660344 -0.0051482 -0.0025604 -0.0601873 0.0234124 -0.4242706 -0.5144943 0.186865 -0.1769807 -0.052652 0.0128632 0.4019101 0.1288704 -0.0536472 0.2310866 0.2360735 -0.0938318 0.054005 0.3201583 -0.0650536 -0.1522707 -0.0020898 0.118442 -0.0491414 0.0603264 -0.1429911 0.0350846 0.0516172 -0.0035823 -0.0188623 -0.0611193 -0.0176657 0.301369 0.3695325 -0.1777008 -0.016429 -0.3936858 0.1448615 -0.0968958 -0.0806655 0.0769547 0.1082041 0.0180198 -0.0333329 -0.0218987 -0.0463329 -0.0043894 -0.0161955 -0.0310509 0.0878858 0.0352817 -0.0126097 -0.0100921 -0.0354076 0.0290396 -0.0050827 -0.0320604 -0.0769632 -0.114035 -0.0514297 -0.1095918 0.0260136 0.0174706 -0.0712794 0.0185375 0.0351412 0.0951108 -0.0025637 0.112916 -0.0296408 0.1639675 -0.0882838 0.0441894 -0.0103222 0.2039596 0.0074021 0.1129597 0.0350749 0.0336995 0.0383562 0.0479361 -0.0843861 -0.0970379 0.0333395 -0.0412351 -0.0028118 0.0200288 -0.04628 0.0651913 -0.0371883 -0.0452041 0.1022569 0.0233384 0.0493089 -0.0184457 0.1620731 0.0547484 -0.0551375 0.0460106 0.1569632 0.054191 -0.0836812 0.0631817 0.0634158 -0.0641098 -0.0726523 0.0355588 0.0965201 0.16752 -0.1189774 -0.0385559 0.026063 -0.1229276 -0.0682619 0.0410889 0.054584 -0.0192755 0.0305147 0.0045271 0.1131929 -0.0414601 -0.0592867 -0.0113009 0.0469884 -0.0296751 0.0744461 -0.0841751 0.0666778 -0.0771661 0.1018281 -0.0168138 -0.1306524 0.0045555 -0.1367169 0.0275737 0.026078 -0.0092421 -0.1884763 -0.0200115 -0.0589397 -0.046249 -0.033919 0.0067966 -0.113049 -0.140822 -0.0716416 -0.1094847 -0.1339669 0.0072747 -0.1210336 -0.0450705 0.0848196 0.0558251 0.0584282 -0.0106143 0.0749572 0.0249752 -0.0359455 178.7482661|11.5251856|116.6768756|-7.839049|-3.6309092|111.7360103 -0.000000025 -0.000000316 0.000000255 -0.000000115 -0.000000108 -0.000000274 -0.000000001 -0.000000521 0.000000510 -0.000000206 -0.000001150 0.000000477 0.000000297 -0.000000006 0.000000929 0.000000021 0.000000502 -0.000000412 -0.000000383 -0.000000465 -0.000000787 -0.000000450 -0.000001534 0.000000001 -0.000000102 -0.000001439 0.000001011 0.000000456 0.000000611 0.000000866 0.000000393 -0.000000214 0.000001490 -0.000000098 -0.000000131 -0.000000168 0.000000153 -0.000000170 0.000000596 0.000000166 0.000000804 -0.000000246 -0.000000354 -0.000000327 -0.000000809 0.000000070 0.000000442 0.000000279 -0.000000014 -0.000000796 0.000000710 0.000000358 0.000000005 0.000001108 0.000000061 0.000000699 -0.000000484 0.000000061 0.000001032 -0.000000779 0.000000413 0.000001143 0.000000194 -0.000000144 0.000000246 -0.000001058 -0.000000513 -0.000000993 -0.000000729 0.000000061 0.000000023 0.000000189 0.000000451 0.000000776 0.000000694 0.000000204 0.000001338 -0.000000624 -0.000000361 0.000000554 -0.000001669 -0.000000396 -0.000000004 -0.000001268 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6505,-.0501,.0492;2.3726,-1.2192,-.5695;3.2344,-.0398,-.1367;2.5735,.085,1.2321;2.3368,1.0025,-.7907;2.2445,-1.38,-1.6446;2.4345,-2.1375,.0228;2.6504,-.7717,1.9089;2.6226,1.0604,1.7265;2.2072,.9451,-1.8762;2.3767,2.021,-.3917;-.5633,-.0466,.2275;-.9738,1.3664,.5967;-1.0923,-.2076,-1.1969;-1.2174,-1.0046,1.0044;-2.4618,1.2603,.0688;-.9292,1.5664,1.6764;-.3986,2.1442,.067;-2.5375,-.1029,-.7026;-.8447,-1.1773,-1.653;-.7816,.6039,-1.8725;-2.5262,-1.3102,.282;-1.1849,-.9627,2.0981;-3.186,1.3005,.897;-2.6998,2.088,-.6166;-3.3387,-.1266,-1.4584;-2.5818,-2.2664,-.272;-3.363,-1.3065,.999; Gaussian 16 GINC-N6012 ZW519 H-TS-propellane-ABO-fo_tight_redo ES64L-G16RevC.02 78 C1[X(C12H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6505,-.0501,.0492;2.3726,-1.2192,-.5695;3.2344,-.0398,-.1367;2.5735,.085,1.2321;2.3368,1.0025,-.7907;2.2445,-1.38,-1.6446;2.4345,-2.1375,.0228;2.6504,-.7717,1.9089;2.6226,1.0604,1.7265;2.2072,.9451,-1.8762;2.3767,2.021,-.3917;-.5633,-.0466,.2275;-.9738,1.3664,.5967;-1.0923,-.2076,-1.1969;-1.2174,-1.0046,1.0044;-2.4618,1.2603,.0688;-.9292,1.5664,1.6764;-.3986,2.1442,.067;-2.5375,-.1029,-.7026;-.8447,-1.1773,-1.653;-.7816,.6039,-1.8725;-2.5262,-1.3102,.282;-1.1849,-.9627,2.0981;-3.186,1.3005,.897;-2.6998,2.088,-.6166;-3.3387,-.1266,-1.4584;-2.5818,-2.2664,-.272;-3.363,-1.3065,.999; H-TS-propellane-ABO-fo_tight_redo 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 12 12 12 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9525091.1.houk_pod_xgold.q/Gau-16638.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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 12 12 12 13 13 13 14 14 14 15 15 16 16 16 19 19 22 22 2 3 4 5 12 3 6 7 4 5 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 19 24 25 22 26 27 28 1.5069 1.5948 1.5066 1.5114 2.2209 1.5235 1.0946 1.0945 1.5251 1.5231 1.0945 1.0947 1.0947 1.0946 1.517 1.528 1.3962 1.5824 1.099 1.1029 1.531 1.0999 1.1007 1.5258 1.095 1.5682 1.101 1.1007 1.5579 1.1016 1.1065 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 4 5 1 1 3 3 6 2 2 4 1 1 3 3 8 1 1 3 3 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 22 13 13 13 19 19 24 14 14 14 16 16 22 15 15 15 19 19 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 4 5 12 5 12 12 6 7 6 7 7 4 5 5 8 9 8 9 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 23 19 24 25 24 25 25 16 22 26 22 26 26 19 27 28 27 28 28 95.6431 95.4284 120.7855 95.4893 123.1987 119.7422 117.4592 117.1166 117.3205 117.6294 114.5154 94.1992 94.2668 94.2462 117.2821 117.5148 117.4214 117.3091 114.5262 117.4381 117.5193 117.3643 117.3042 114.4904 106.9056 105.6718 120.701 103.3758 112.1403 106.5124 96.3654 113.4298 113.5032 112.2197 112.1804 108.8002 91.0699 113.6729 113.3773 113.9966 114.473 109.3848 106.0127 121.0443 120.3979 105.5331 111.4176 111.1442 111.7122 109.6926 107.3819 99.9399 98.2924 117.612 111.249 113.0346 114.9774 98.6403 116.956 110.0393 110.6585 113.77 106.8886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 12 12 6 6 -1 -2 178.678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7842 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 4 4 5 5 12 12 2 2 5 5 12 12 2 2 4 4 12 12 2 2 2 4 4 4 5 5 5 6 6 7 7 2 2 5 5 2 2 4 4 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 13 13 14 14 12 12 12 17 17 17 18 18 18 12 12 12 20 20 20 21 21 21 12 12 12 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 16 16 16 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 15 13 14 15 13 14 15 4 5 4 5 8 9 8 9 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 19 24 25 19 24 25 19 24 25 16 22 26 16 22 26 16 22 26 19 27 28 19 27 28 14 22 26 14 22 26 14 22 26 15 27 28 15 27 28 15 27 28 -156.658 61.0177 -60.5762 157.0995 68.969 -73.3552 -60.7543 156.5638 -156.7813 60.5369 72.0344 -70.6474 60.532 -156.6071 156.7528 -60.3863 -69.7411 73.1198 -167.7809 -58.1237 62.5337 70.441 -179.9019 -59.2445 -49.926 59.7311 -179.6115 155.9675 61.3832 -61.1354 -155.7198 61.3618 -156.058 155.9652 -61.4546 -61.4401 156.142 -155.9809 61.6012 157.4454 -84.9711 39.8809 46.1934 163.7769 -71.371 -68.1468 49.4367 174.2887 -177.7445 65.3633 -60.3921 -65.5868 177.521 51.7656 52.7426 -64.1496 170.095 -144.8559 73.2221 87.7918 -54.1303 -24.611 -166.533 -8.8948 112.5364 -127.7431 -127.4337 -6.0024 113.718 109.7137 -128.855 -9.1346 54.6271 -58.787 177.3089 171.2356 57.8214 -66.0827 -61.766 -175.1801 60.9158 -14.1473 104.3829 -133.448 128.0741 -113.3957 8.7734 -30.0359 72.9817 -155.8971 -151.2759 -48.2584 82.8628 89.7743 -167.2082 -36.087 47.1909 -75.9919 163.6559 -56.9223 179.8948 59.5426 172.9654 49.7826 -70.5696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04285 0.00019 0.00418 0.00549 0.00623 0.00678 0.01057 0.01275 0.01424 0.01814 0.02081 0.02657 0.02751 0.02767 0.02845 0.02986 0.03033 0.03039 0.03081 0.03691 0.03790 0.03812 0.03852 0.04023 0.04138 0.04296 0.04328 0.04564 0.04790 0.05128 0.05396 0.05480 0.05657 0.05760 0.05766 0.06028 0.06423 0.06808 0.07043 0.07515 0.08116 0.08599 0.08879 0.09666 0.10504 0.10686 0.13320 0.13405 0.15646 0.15806 0.16953 0.19591 0.20744 0.21989 0.22192 0.23580 0.27204 0.27445 0.27632 0.28420 0.30449 0.32597 0.33197 0.33828 0.33904 0.33961 0.34082 0.34232 0.34468 0.34581 0.34841 0.35715 0.35836 0.35850 0.35926 0.35957 0.35968 0.36034 R5 R2 R17 D60 D61 1 -0.87512 0.18217 0.15860 -0.10119 -0.09779 A25 D54 D52 D53 D41 Angle between quadratic step and forces= 75.77 degrees. 1 2 0.00006151 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.84772 3.01370 2.84698 2.85611 4.19692 2.87897 2.06852 2.06827 2.88195 2.87824 2.06831 2.06860 2.06866 2.06853 2.86669 2.88742 2.63842 2.99022 2.07671 2.08417 2.89312 2.07842 2.07998 2.88344 2.06919 2.96350 2.08058 2.07998 2.94409 2.08181 2.09097 2.08247 1.66929 1.66554 2.10810 1.66660 2.15022 2.08990 2.05005 2.04407 2.04763 2.05302 1.99867 1.64409 1.64527 1.64491 2.04696 2.05102 2.04939 2.04743 1.99886 2.04968 2.05110 2.04839 2.04734 1.99823 1.86586 1.84432 2.10663 1.80425 1.95722 1.85899 1.68189 1.97972 1.98100 1.95860 1.95792 1.89892 1.58947 1.98397 1.97881 1.98962 1.99793 1.90913 1.85027 2.11262 2.10134 1.84190 1.94460 1.93983 1.94975 1.91450 1.87417 1.74428 1.71553 2.05272 1.94166 1.97283 2.00673 1.72160 2.04127 1.92055 1.93136 1.98566 1.86556 3.11852 3.17273 -2.73420 1.06496 -1.05725 2.74190 1.20374 -1.28029 -1.06036 2.73255 -2.73635 1.05657 1.25724 -1.23303 1.05648 -2.73331 2.73585 -1.05394 -1.21721 1.27618 -2.92833 -1.01445 1.09142 1.22943 -3.13988 -1.03401 -0.87137 1.04250 -3.13481 2.72215 1.07134 -1.06701 -2.71782 1.07097 -2.72373 2.72211 -1.07258 -1.07233 2.72519 -2.72238 1.07514 2.74794 -1.48303 0.69605 0.80623 2.85845 -1.24566 -1.18939 0.86283 3.04191 -3.10223 1.14080 -1.05404 -1.14471 3.09833 0.90348 0.92053 -1.11962 2.96872 -2.52821 1.27797 1.53226 -0.94475 -0.42954 -2.90655 -0.15524 1.96413 -2.22954 -2.22414 -0.10476 1.98475 1.91487 -2.24894 -0.15943 0.95342 -1.02603 3.09462 2.98862 1.00917 -1.15336 -1.07802 -3.05747 1.06318 -0.24692 1.82182 -2.32911 2.23531 -1.97913 0.15312 -0.52422 1.27377 -2.72092 -2.64026 -0.84227 1.44623 1.56686 -2.91833 -0.62984 0.82364 -1.32631 2.85633 -0.99348 3.13976 1.03921 3.01882 0.86887 -1.23167 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 3.01370 2.84698 2.85611 4.19692 2.87896 2.06852 2.06827 2.88195 2.87824 2.06831 2.06860 2.06866 2.06853 2.86669 2.88742 2.63842 2.99022 2.07671 2.08417 2.89312 2.07842 2.07998 2.88344 2.06919 2.96350 2.08058 2.07998 2.94409 2.08181 2.09097 2.08247 1.66929 1.66554 2.10809 1.66660 2.15023 2.08990 2.05005 2.04407 2.04763 2.05302 1.99867 1.64409 1.64527 1.64491 2.04696 2.05102 2.04939 2.04743 1.99886 2.04968 2.05110 2.04839 2.04734 1.99823 1.86586 1.84432 2.10663 1.80425 1.95722 1.85899 1.68189 1.97972 1.98100 1.95860 1.95792 1.89892 1.58947 1.98397 1.97881 1.98962 1.99793 1.90913 1.85027 2.11262 2.10134 1.84190 1.94460 1.93983 1.94975 1.91450 1.87417 1.74428 1.71553 2.05272 1.94166 1.97283 2.00674 1.72160 2.04127 1.92055 1.93136 1.98566 1.86556 3.11851 3.17272 -2.73420 1.06496 -1.05725 2.74190 1.20374 -1.28029 -1.06036 2.73255 -2.73635 1.05657 1.25722 -1.23305 1.05648 -2.73331 2.73585 -1.05394 -1.21720 1.27619 -2.92823 -1.01435 1.09152 1.22954 -3.13977 -1.03390 -0.87128 1.04260 -3.13472 2.72215 1.07134 -1.06701 -2.71782 1.07096 -2.72373 2.72211 -1.07259 -1.07233 2.72519 -2.72238 1.07514 2.74794 -1.48303 0.69605 0.80623 2.85845 -1.24566 -1.18939 0.86283 3.04191 -3.10223 1.14080 -1.05405 -1.14471 3.09833 0.90348 0.92053 -1.11962 2.96872 -2.52821 1.27797 1.53226 -0.94475 -0.42954 -2.90655 -0.15524 1.96413 -2.22954 -2.22414 -0.10476 1.98476 1.91487 -2.24894 -0.15943 0.95342 -1.02603 3.09462 2.98863 1.00917 -1.15336 -1.07802 -3.05747 1.06318 -0.24692 1.82183 -2.32911 2.23532 -1.97913 0.15313 -0.52423 1.27377 -2.72092 -2.64026 -0.84227 1.44623 1.56686 -2.91833 -0.62984 0.82364 -1.32631 2.85633 -0.99348 3.13976 1.03921 3.01882 0.86887 -1.23167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000251 0.000062 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -9.913826e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 3 3 4 4 5 5 12 12 12 13 13 13 14 14 14 15 15 16 16 16 19 19 22 22 2 3 4 5 12 3 6 7 4 5 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 19 24 25 22 26 27 28 1.5069 1.5948 1.5066 1.5114 2.2209 1.5235 1.0946 1.0945 1.5251 1.5231 1.0945 1.0947 1.0947 1.0946 1.517 1.528 1.3962 1.5824 1.099 1.1029 1.531 1.0999 1.1007 1.5258 1.095 1.5682 1.101 1.1007 1.5579 1.1016 1.1065 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 5 1 1 3 3 6 2 2 4 1 1 3 3 8 1 1 3 3 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 22 13 13 13 19 19 24 14 14 14 16 16 22 15 15 15 19 19 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 4 5 12 5 12 12 6 7 6 7 7 4 5 5 8 9 8 9 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 23 19 24 25 24 25 25 16 22 26 22 26 26 19 27 28 27 28 28 95.6431 95.4284 120.7855 95.4893 123.1987 119.7422 117.4592 117.1166 117.3205 117.6294 114.5154 94.1992 94.2668 94.2462 117.2821 117.5148 117.4214 117.3091 114.5262 117.4381 117.5193 117.3643 117.3042 114.4904 106.9056 105.6718 120.701 103.3758 112.1403 106.5124 96.3654 113.4298 113.5032 112.2197 112.1804 108.8002 91.0699 113.6729 113.3773 113.9966 114.473 109.3848 106.0127 121.0443 120.3979 105.5331 111.4176 111.1442 111.7122 109.6926 107.3819 99.9399 98.2924 117.612 111.249 113.0346 114.9774 98.6403 116.956 110.0393 110.6585 113.77 106.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 12 6 -1 178.678 -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 4 4 5 5 12 12 2 2 5 5 12 12 2 2 4 4 12 12 2 2 2 4 4 4 5 5 5 6 6 7 7 2 2 5 5 2 2 4 4 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 13 13 14 14 12 12 12 17 17 17 18 18 18 12 12 12 20 20 20 21 21 21 12 12 12 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 16 16 16 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 15 13 14 15 13 14 15 4 5 4 5 8 9 8 9 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 19 24 25 19 24 25 19 24 25 16 22 26 16 22 26 16 22 26 19 27 28 19 27 28 14 22 26 14 22 26 14 22 26 15 27 28 15 27 28 15 27 -156.658 61.0177 -60.5762 157.0995 68.969 -73.3552 -60.7543 156.5638 -156.7813 60.5369 72.0344 -70.6474 60.532 -156.6071 156.7528 -60.3863 -69.7411 73.1198 -167.7809 -58.1237 62.5337 70.441 -179.9019 -59.2445 -49.926 59.7311 -179.6115 155.9675 61.3832 -61.1354 -155.7198 61.3618 -156.058 155.9652 -61.4546 -61.4401 156.142 -155.9809 61.6012 157.4454 -84.9711 39.8809 46.1934 163.7769 -71.371 -68.1468 49.4367 174.2887 -177.7445 65.3633 -60.3921 -65.5868 177.521 51.7656 52.7426 -64.1496 170.095 -144.8559 73.2221 87.7918 -54.1303 -24.611 -166.533 -8.8948 112.5364 -127.7431 -127.4337 -6.0024 113.718 109.7137 -128.855 -9.1346 54.6271 -58.787 177.3089 171.2356 57.8214 -66.0827 -61.766 -175.1801 60.9158 -14.1473 104.3829 -133.448 128.0741 -113.3957 8.7734 -30.0359 72.9817 -155.8971 -151.2759 -48.2584 82.8628 89.7743 -167.2082 -36.087 47.1909 -75.9919 163.6559 -56.9223 179.8948 59.5426 172.9654 49.7826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 248 A 248 412 260 44 44 701.6280386380 28 28 28 1.00e+00 60 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 Grimme-D2 -0.0212237533 0.000000 1.506949 0.000000 1.594784 1.523483 0.000000 1.506555 2.233178 1.525065 0.000000 1.511389 2.232962 1.523101 2.233750 0.000000 2.233903 1.094614 2.247210 3.245016 2.532587 0.000000 2.229871 1.094482 2.250651 2.533958 3.245099 1.841275 0.000000 2.231433 2.533764 2.249708 1.094503 3.245636 3.628014 2.338618 0.000000 2.234220 3.245090 2.248540 1.094658 2.533984 4.178862 3.628250 1.841440 0.000000 2.237718 2.533580 2.247427 3.245840 1.094685 2.336919 3.627696 4.179823 3.628323 0.000000 2.238594 3.245088 2.246681 2.534492 1.094618 3.626879 4.179476 3.628647 2.338727 1.841191 0.000000 2.220915 3.260263 3.815052 3.296400 3.247650 3.628516 3.660613 3.698757 3.690860 3.617240 3.647136 0.000000 3.032021 4.386732 4.497105 3.824868 3.607915 4.787832 4.921637 4.407774 3.782144 4.051117 3.554067 1.516987 0.000000 3.016694 3.663665 4.457858 4.407312 3.658949 3.564990 4.201231 4.896157 4.894379 3.560526 4.201106 1.527957 2.389212 0.000000 3.169876 3.925675 4.695834 3.950962 4.458991 4.375242 3.947504 3.978938 4.419433 4.881312 4.901095 1.396191 2.418067 2.344499 0.000000 4.316022 5.470466 5.846217 5.299910 4.881676 5.661757 5.959857 5.800813 5.351539 5.067708 4.919483 2.310273 1.582356 2.373194 2.748407 0.000000 3.451866 4.868745 4.816835 3.828963 4.131644 5.457284 5.269392 4.281843 3.588030 4.779480 3.925842 2.198794 1.098950 3.380700 2.672895 2.242036 0.000000 3.002277 4.404135 4.243735 3.798820 3.085609 4.725990 5.134211 4.603376 3.613283 3.464665 2.815610 2.202743 1.102895 2.758547 3.385812 2.244531 1.790325 0.000000 4.255265 5.037127 5.799909 5.468229 4.998835 5.038416 5.420889 5.846519 5.820752 4.998858 5.362611 2.183091 2.508429 1.530973 2.338730 1.568219 3.321571 3.196410 0.000000 3.223923 3.395052 4.497972 4.647740 3.951791 3.095804 3.805655 5.006713 5.333895 3.724091 4.711428 2.212204 3.398224 1.099854 2.688959 3.394318 4.315011 3.766909 2.218815 0.000000 3.167931 3.869165 4.422194 4.600589 3.324703 3.625590 4.631474 5.288721 4.974974 3.008300 3.765157 2.209242 2.591403 1.100676 3.324745 2.649991 3.680054 2.506233 2.225201 1.795766 0.000000 4.368822 4.973037 5.913812 5.371824 5.490682 5.145484 5.035813 5.452850 5.849511 5.670088 5.965686 2.335144 3.110155 2.336464 1.525849 2.580200 3.573423 4.062736 1.557943 2.566986 3.368904 0.000000 3.615269 4.453882 5.037408 3.996652 4.960744 5.093367 4.334292 3.844651 4.327632 5.562479 5.271289 2.173730 2.779151 3.381707 1.094971 3.269670 2.576763 3.794253 3.226911 3.772585 4.287535 2.284292 0.000000 5.092611 6.276726 6.639746 5.895962 5.782578 6.567733 6.646305 6.275485 5.872497 6.074885 5.755334 3.023517 2.233471 3.323009 3.033216 1.100996 2.402370 3.028308 2.224633 4.257205 3.733215 2.762135 3.251069 0.000000 4.892833 6.055478 6.322370 5.936181 5.155152 6.126152 6.680134 6.571235 5.905457 5.193444 5.081938 3.135866 2.229760 2.861915 3.793353 1.100675 2.943616 2.401308 2.198658 3.895880 2.731203 3.519352 4.355680 1.774183 0.000000 5.212488 5.882332 6.705152 6.499068 5.825031 5.725098 6.290176 6.900999 6.862187 5.663933 6.198035 3.248286 3.470574 2.262943 3.366930 2.241636 4.300998 4.015922 1.101648 2.713232 2.691368 2.256163 4.241093 2.758274 2.453859 0.000000 4.788276 5.072599 6.229307 5.862545 5.928513 5.095394 5.026610 5.862312 6.492174 5.985200 6.556175 3.041680 4.066619 2.704215 2.254598 3.545187 4.606247 4.933018 2.206321 2.472025 3.747120 1.106492 3.044428 3.801875 4.369621 2.561045 0.000000 5.255086 5.946832 6.813208 6.101917 6.404843 6.199859 5.937521 6.105320 6.477632 6.660672 6.778712 3.165665 3.607562 3.344526 2.166788 2.875127 3.825674 4.643680 2.241781 3.659494 4.308029 1.101994 2.463845 2.614977 3.817459 2.726144 1.774030 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;12;13;14;15;16;19;22;6;7;8;9;10;11;17;18;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6505,-.05,.0492;2.3726,-1.2194,-.5689;3.2344,-.0398,-.1367;2.5736,.0857,1.232;2.3367,1.0022,-.7912;2.2444,-1.3808,-1.644;2.4345,-2.1374,.0239;2.6505,-.7707,1.9092;2.6227,1.0614,1.7259;2.2071,.9442,-1.8767;2.3766,2.0209,-.3927;-.5633,-.0464,.2275;-.9738,1.3667,.5961;-1.0924,-.2082,-1.1967;-1.2173,-1.0041,1.005;-2.4618,1.2603,.0683;-.9292,1.5672,1.6756;-.3986,2.1442,.066;-2.5376,-.1034,-.7024;-.8447,-1.1782,-1.6523;-.7817,.6029,-1.8728;-2.5261,-1.3102,.2829;-1.1847,-.9617,2.0987;-3.186,1.3008,.8965;-2.6999,2.0876,-.6175;-3.3387,-.1275,-1.4582;-2.5818,-2.2666,-.2707;-3.3629,-1.3061,.9999; 2.0795256 0.6067590 0.5796695 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 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -466.178493929855 -466.178493930 1 0.3760 4.605740583900e+02 -2.479648558895e+03 8.512891916902e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083490 LenY= 3221015449 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. 0.3760 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8394 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548556. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.01D+02 7.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D+01 1.62D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D+00 2.64D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.98D-02 5.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.24D-04 3.86D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.17D-06 1.84D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.15D-08 1.55D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.03D-10 1.51D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.11D-14 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.747 11.523 116.674 -7.848 -3.634 111.740 181.760 13.139 135.393 -11.607 -6.227 132.708 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 C C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.01426 -0.00200 -0.11002 -0.00194 -0.00124 0.00017 0.00025 0.00022 0.00019 0.00003 0.00002 -0.22170 0.05936 0.00704 0.15682 -0.02885 -0.00044 0.00016 -0.01874 -0.00097 -0.00021 -0.04174 -0.00561 0.00033 -0.00090 -0.00030 0.01110 0.00381 8.01770 -1.12463 -61.83960 -1.08892 -0.69464 0.38030 0.55504 0.48518 0.42153 0.07472 0.05362 -124.61838 33.36772 3.95986 88.14960 -16.21487 -0.98064 0.34876 -10.53115 -2.16730 -0.45830 -23.46403 -12.53880 0.73103 -2.00316 -0.67243 24.81039 8.52127 2.86092 -0.40129 -22.06591 -0.38855 -0.24786 0.13570 0.19805 0.17312 0.15041 0.02666 0.01913 -44.46694 11.90643 1.41298 31.45397 -5.78587 -0.34992 0.12445 -3.75777 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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)|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) 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