Gaussian 16 GINC-N7637 ZW519 J-TS-allene-fo_tight_redo ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 48 48 272 (5D, 7F) def2SVP 87 87 87 C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0094,-.1174,-.1124;1.2615,-.4333,1.3633;2.2852,-.9794,.4529;3.5437,-.2024,.1477;3.0719,1.2459,-.1193;1.6578,1.1169,-.721;1.413,-1.4925,-.6184;.5244,-1.1273,1.7909;1.5453,.385,2.033;4.274,-.2576,.9692;4.0251,-.6316,-.7445;3.764,1.8062,-.7658;3.0215,1.7989,.832;1.0397,2.008,-.5437;1.7018,.9809,-1.8131;1.8353,-1.5683,-1.6261;.6739,-2.2746,-.3735;-1.0312,.0043,-.224;-1.4654,1.2189,.1378;-1.7085,-1.1061,-.5482;-2.9343,1.397,-.1818;-.9563,1.8604,.8647;-3.1387,-1.1779,-.0236;-1.4013,-1.7967,-1.3387;-3.6762,.1936,.4545;-3.1071,1.4043,-1.2719;-3.3301,2.3431,.2183;-3.2643,-1.921,.7838;-3.758,-1.5446,-.8606;-3.5585,.2748,1.5475;-4.7587,.2558,.2532; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9525119.1.houk_pod_gold.q/Gau-20735.inp" -scrdir="/work/9525119.1.houk_pod_gold.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 J-TS-allene-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 29 30 31 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 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 -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 R33 R34 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 23 23 23 25 25 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 25 28 29 30 31 1.5301 1.6403 1.5213 1.5198 2.0473 1.4749 1.099 1.0948 1.5102 1.4737 1.5464 1.1006 1.1008 1.5422 1.1005 1.1015 1.0989 1.1014 1.0953 1.1036 1.3396 1.3404 1.5138 1.095 1.5251 1.0938 1.5503 1.1038 1.1009 1.5487 1.1044 1.1038 1.1023 1.1028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 25 25 26 20 20 20 25 25 28 21 21 21 23 23 30 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 27 26 27 27 25 28 29 28 29 29 23 30 31 30 31 31 118.8867 95.197 103.2441 103.4567 145.626 119.1902 110.7785 107.4821 113.2729 118.5809 118.1571 118.3207 114.071 107.9486 120.842 99.604 121.6981 105.2183 112.1012 109.1216 112.2284 111.0197 107.1714 105.5918 112.7312 109.5756 112.958 109.694 106.2924 107.6142 110.7147 108.27 112.6423 111.1349 106.4109 118.121 112.9204 117.6936 118.8057 114.4143 111.238 117.8709 130.7424 111.3537 124.0425 121.4887 115.4457 123.7801 118.8294 106.6434 111.1755 111.9162 109.608 110.2346 107.276 112.9509 112.9364 106.319 109.3111 109.4828 105.4893 113.2422 107.3772 110.5557 109.5286 109.5278 106.3552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 18 18 24 24 24 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 29 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 24 23 24 25 26 27 25 26 27 25 28 29 25 28 29 23 30 31 23 30 31 23 30 31 21 30 31 21 30 31 21 30 31 161.5547 23.8298 -70.8922 151.3829 38.4553 -99.2696 0.3112 -174.4847 38.1449 -85.3521 158.3569 -19.4271 -142.9241 100.7849 -77.1151 159.3879 43.0969 157.4331 33.936 -82.355 -150.8256 71.884 -23.4925 -160.7829 103.5201 -33.7703 83.4866 -92.5568 129.7487 -46.2946 -44.8373 139.1193 -176.6274 7.3293 -162.1473 61.6557 -17.6626 -153.8597 18.6279 140.8775 -100.5648 -44.9237 77.3259 -164.1164 81.7418 -156.0085 -37.4508 153.852 -60.9283 18.158 163.3776 -30.7393 -154.5168 87.3317 -152.9067 83.3159 -34.8356 87.179 -36.5985 -154.75 31.8024 154.1152 -86.581 155.4367 -82.2506 37.0533 -86.1893 36.1234 155.4273 169.5851 -30.2028 -15.0328 145.1794 153.1757 -42.9288 -21.9547 141.9408 52.5894 -66.8447 173.212 -108.2047 132.3611 12.4178 15.7047 -108.9864 135.7962 -149.0365 86.2724 -28.945 -56.2723 64.7654 -179.61 64.1736 -174.7888 -59.1641 -177.9667 -56.929 58.6956 22.7285 -97.0867 146.6302 149.3716 29.5564 -86.7267 -95.5324 144.6524 28.3693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 285 A 272 A 451 285 793.5169022435 31 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 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02256 0.00155 0.00253 0.00297 0.00550 0.00632 0.00716 0.00875 0.01021 0.01419 0.01702 0.01901 0.01979 0.02598 0.02753 0.02822 0.02997 0.03255 0.03369 0.03546 0.03647 0.03891 0.03909 0.03928 0.03988 0.04078 0.04195 0.04487 0.04694 0.05151 0.05532 0.05652 0.05784 0.05971 0.06143 0.06277 0.06545 0.06772 0.07077 0.07168 0.07742 0.08160 0.08199 0.09433 0.09453 0.10019 0.10249 0.10535 0.11221 0.14016 0.14554 0.15048 0.15458 0.18422 0.18826 0.20853 0.21975 0.23543 0.24235 0.24361 0.26026 0.26168 0.26648 0.28575 0.29027 0.31151 0.31995 0.32842 0.33426 0.33460 0.33467 0.33628 0.33774 0.33924 0.33983 0.34087 0.34206 0.34306 0.34435 0.34457 0.34795 0.35625 0.35730 0.35939 0.35961 0.55290 0.56562 1.654926196e-14 0.00000000e+00 Linear search 1 2 0.00000315 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.89142 3.09971 2.87487 2.87201 3.86915 2.78710 2.07673 2.06884 2.85385 2.78478 2.92230 2.07975 2.08028 2.91431 2.07955 2.08155 2.07660 2.08136 2.06973 2.08555 2.53141 2.53306 2.86064 2.06930 2.88199 2.06690 2.92960 2.08579 2.08042 2.92662 2.08709 2.08590 2.08313 2.08396 2.07496 1.66146 1.80189 1.80561 2.54159 2.08020 1.93356 1.87595 1.97694 2.06966 2.06223 2.06511 1.99089 1.88404 2.10908 1.73840 2.12402 1.83639 1.95654 1.90453 1.95876 1.93765 1.87050 1.84288 1.96756 1.91245 1.97151 1.91452 1.85515 1.87822 1.93237 1.88965 1.96599 1.93964 1.85722 2.06161 1.97083 2.05415 2.07354 1.99689 1.94153 2.05724 2.28182 1.94351 2.16495 2.12036 2.01494 2.16034 2.07394 1.86123 1.94039 1.95332 1.91303 1.92397 1.87233 1.97134 1.97114 1.85560 1.90784 1.91084 1.84113 1.97642 1.87408 1.92959 1.91164 1.91163 1.85625 2.81972 0.41603 -1.23735 2.64214 0.67114 -1.73255 0.00547 -3.04524 0.66555 -1.48992 2.76360 -0.33921 -2.49468 1.75884 -1.34600 2.78171 0.75205 2.74753 0.59207 -1.43760 -2.63240 1.25463 -0.41008 -2.80624 1.80684 -0.58931 1.45768 -1.61485 2.26501 -0.80751 -0.78202 2.42864 -3.08222 0.12844 -2.83007 1.07607 -0.30834 -2.68539 0.32520 2.45887 -1.75509 -0.78395 1.34971 -2.86424 1.42673 -2.72279 -0.65356 2.68524 -1.06343 0.31697 2.85149 -0.53668 -2.69702 1.52401 -2.66891 1.45393 -0.60822 1.52137 -0.63897 -2.70112 0.55527 2.69008 -1.51087 2.71312 -1.43525 0.64698 -1.50404 0.63078 2.71301 2.95984 -0.52710 -0.26236 2.53389 2.67339 -0.74935 -0.38321 2.47724 0.91792 -1.16659 3.02317 -1.88849 2.31019 0.21676 0.27404 -1.90225 2.37001 -2.60117 1.50573 -0.50519 -0.98227 1.13021 -3.13493 1.11989 -3.05081 -1.03277 -3.10623 -0.99374 1.02429 0.39684 -1.69431 2.55935 2.60720 0.51606 -1.51347 -1.66718 2.52487 0.49534 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.89142 3.09971 2.87487 2.87201 3.86915 2.78710 2.07673 2.06884 2.85385 2.78478 2.92230 2.07975 2.08028 2.91431 2.07955 2.08155 2.07660 2.08136 2.06973 2.08555 2.53141 2.53306 2.86064 2.06930 2.88199 2.06690 2.92960 2.08579 2.08042 2.92662 2.08709 2.08590 2.08313 2.08396 2.07496 1.66146 1.80189 1.80561 2.54159 2.08020 1.93356 1.87595 1.97694 2.06966 2.06223 2.06511 1.99089 1.88404 2.10908 1.73840 2.12402 1.83639 1.95654 1.90453 1.95876 1.93765 1.87050 1.84288 1.96756 1.91245 1.97151 1.91451 1.85515 1.87822 1.93237 1.88965 1.96599 1.93964 1.85722 2.06161 1.97083 2.05415 2.07354 1.99689 1.94153 2.05724 2.28182 1.94351 2.16495 2.12036 2.01494 2.16034 2.07394 1.86123 1.94039 1.95332 1.91303 1.92397 1.87233 1.97134 1.97114 1.85560 1.90784 1.91084 1.84113 1.97642 1.87408 1.92959 1.91164 1.91163 1.85625 2.81972 0.41603 -1.23735 2.64214 0.67114 -1.73255 0.00547 -3.04524 0.66555 -1.48992 2.76360 -0.33922 -2.49468 1.75883 -1.34601 2.78171 0.75205 2.74753 0.59206 -1.43760 -2.63240 1.25463 -0.41008 -2.80624 1.80684 -0.58931 1.45768 -1.61485 2.26502 -0.80751 -0.78202 2.42864 -3.08222 0.12844 -2.83007 1.07607 -0.30834 -2.68539 0.32520 2.45887 -1.75509 -0.78395 1.34971 -2.86424 1.42673 -2.72279 -0.65356 2.68524 -1.06343 0.31697 2.85149 -0.53668 -2.69702 1.52401 -2.66891 1.45393 -0.60822 1.52137 -0.63898 -2.70112 0.55527 2.69009 -1.51087 2.71312 -1.43525 0.64698 -1.50404 0.63078 2.71301 2.95984 -0.52710 -0.26236 2.53389 2.67339 -0.74935 -0.38321 2.47724 0.91792 -1.16658 3.02317 -1.88849 2.31019 0.21676 0.27404 -1.90224 2.37002 -2.60116 1.50574 -0.50519 -0.98227 1.13022 -3.13493 1.11989 -3.05081 -1.03277 -3.10623 -0.99374 1.02429 0.39683 -1.69431 2.55935 2.60720 0.51606 -1.51347 -1.66718 2.52486 0.49533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000014 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.455888e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 23 23 23 25 25 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 25 28 29 30 31 1.5301 1.6403 1.5213 1.5198 2.0475 1.4749 1.099 1.0948 1.5102 1.4736 1.5464 1.1006 1.1008 1.5422 1.1005 1.1015 1.0989 1.1014 1.0953 1.1036 1.3396 1.3404 1.5138 1.095 1.5251 1.0938 1.5503 1.1038 1.1009 1.5487 1.1044 1.1038 1.1023 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 25 25 26 20 20 20 25 25 28 21 21 21 23 23 30 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 27 26 27 27 25 28 29 28 29 29 23 30 31 30 31 31 118.8866 95.1948 103.2408 103.4537 145.6226 119.1866 110.7847 107.484 113.2704 118.5826 118.157 118.3221 114.0697 107.9474 120.8413 99.6032 121.6975 105.2176 112.1017 109.1214 112.2289 111.0194 107.1715 105.5893 112.733 109.5751 112.9594 109.6936 106.2925 107.6142 110.7168 108.2689 112.643 111.1333 106.4107 118.1218 112.9201 117.694 118.8051 114.4134 111.2415 117.871 130.7388 111.355 124.0423 121.4878 115.4474 123.7786 118.8281 106.6404 111.176 111.9169 109.6087 110.2352 107.2766 112.9496 112.9381 106.3183 109.3115 109.4829 105.4892 113.2407 107.3766 110.5572 109.5289 109.5282 106.3551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 18 18 24 24 24 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 24 23 24 25 26 27 25 26 27 25 28 29 25 28 29 23 30 31 23 30 31 23 30 31 21 30 31 21 30 31 21 30 161.5582 23.8368 -70.8948 151.3837 38.4535 -99.268 0.3133 -174.4792 38.1333 -85.366 158.3427 -19.4356 -142.9348 100.7738 -77.1204 159.3804 43.0891 157.4221 33.9229 -82.3685 -150.8254 71.8852 -23.4961 -160.7855 103.5242 -33.7652 83.5187 -92.5241 129.7756 -46.2671 -44.8066 139.1507 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.070604 2.469189 2.343411 3.024721 0.000000 5.791871 6.160403 7.154392 8.315896 7.901857 6.547192 6.473808 5.673493 6.551674 9.075696 8.884891 8.722515 7.952713 6.109859 6.822062 7.095455 6.025985 3.766312 3.433167 3.435237 2.195480 4.172090 2.180916 4.244893 1.102782 2.524569 2.529631 2.693070 2.341667 1.765195 0.000000 C13H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0094,-.1174,-.1125;1.2615,-.4336,1.3632;2.2854,-.9795,.4527;3.5438,-.2024,.1477;3.0719,1.246,-.1188;1.6579,1.117,-.7208;1.4132,-1.4924,-.6188;.5244,-1.1277,1.7905;1.5453,.3845,2.0331;4.2741,-.2578,.9692;4.0252,-.6313,-.7446;3.7641,1.8066,-.765;3.0213,1.7986,.8327;1.0398,2.0081,-.5436;1.7022,.9811,-1.8129;1.8355,-1.5679,-1.6265;.6741,-2.2746,-.3741;-1.0313,.0043,-.224;-1.4656,1.2189,.1374;-1.7086,-1.1062,-.5478;-2.9345,1.3969,-.1822;-.9565,1.8608,.864;-3.1388,-1.1779,-.0231;-1.4015,-1.7971,-1.3382;-3.6763,.1937,.4546;-3.1074,1.4038,-1.2723;-3.3303,2.3431,.2176;-3.2643,-1.9208,.7844;-3.7581,-1.5448,-.86;-3.5583,.2753,1.5476;-4.7588,.2557,.2536; 1.9620583 0.4621752 0.4159993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 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2.184060 0.000000 4.999702 5.487058 6.529260 7.330649 6.504306 5.221778 6.157250 5.420333 5.559121 8.071981 7.992302 7.182225 6.404547 4.448599 5.595011 6.736724 6.140747 3.309145 2.178913 3.887673 1.100911 2.507116 3.534499 4.825167 2.189975 1.775394 0.000000 4.724571 4.798943 5.638673 7.050438 7.140870 5.976837 4.902181 3.999476 5.477737 7.721819 7.558908 8.105104 7.303773 5.977102 6.311351 5.652008 4.120451 3.115958 3.675891 2.204220 3.471317 4.430899 1.104441 2.826801 2.179351 3.912483 4.301964 0.000000 5.032440 5.601224 6.210124 7.492329 7.415299 6.036389 5.177161 5.053639 6.341738 8.337715 7.837529 8.235534 7.746192 5.978577 6.091197 5.645928 4.518045 3.199886 3.726747 2.119022 3.129062 4.734877 1.103811 2.417804 2.181096 3.047523 4.057128 1.757647 0.000000 4.875913 4.875184 6.076325 7.254517 6.905022 5.750087 5.703809 4.323908 5.127805 7.871782 7.974041 7.830125 6.791400 5.340302 6.282020 6.524234 5.301666 3.097999 2.694229 3.117781 2.153899 3.122630 2.180599 4.156204 1.102343 3.070604 2.469189 2.343411 3.024721 0.000000 5.791871 6.160403 7.154392 8.315896 7.901857 6.547192 6.473808 5.673493 6.551674 9.075696 8.884891 8.722515 7.952713 6.109859 6.822062 7.095455 6.025985 3.766312 3.433167 3.435237 2.195480 4.172090 2.180916 4.244893 1.102782 2.524569 2.529631 2.693070 2.341667 1.765195 0.000000 C13H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0094,-.1174,-.1125;1.2615,-.4336,1.3632;2.2854,-.9795,.4527;3.5438,-.2024,.1477;3.0719,1.246,-.1188;1.6579,1.117,-.7208;1.4132,-1.4924,-.6188;.5244,-1.1277,1.7905;1.5453,.3845,2.0331;4.2741,-.2578,.9692;4.0252,-.6313,-.7446;3.7641,1.8066,-.765;3.0213,1.7986,.8327;1.0398,2.0081,-.5436;1.7022,.9811,-1.8129;1.8355,-1.5679,-1.6265;.6741,-2.2746,-.3741;-1.0313,.0043,-.224;-1.4656,1.2189,.1374;-1.7086,-1.1062,-.5478;-2.9345,1.3969,-.1822;-.9565,1.8608,.864;-3.1388,-1.1779,-.0231;-1.4015,-1.7971,-1.3382;-3.6763,.1937,.4546;-3.1074,1.4038,-1.2723;-3.3303,2.3431,.2176;-3.2643,-1.9208,.7844;-3.7581,-1.5448,-.86;-3.5583,.2753,1.5476;-4.7588,.2557,.2536; 1.9620583 0.4621752 0.4159993 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= 285 285 285 285 285 MxSgAt= 31 MxSgA2= 31. 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= 285 285 285 285 285 MxSgAt= 31 MxSgA2= 31. 1 0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9337 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643409. 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= 37128 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.58D+02 8.43D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 2.75D+01 5.61D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 7.12D-01 7.18D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 7.55D-03 7.86D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 5.20D-05 5.12D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 2.87D-07 3.11D-05. 87 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.29D-09 2.28D-06. 20 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 6.07D-12 3.95D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 4.78D-14 2.45D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.00D-15 1.23D-08. 1 vectors produced by pass 10 Test12= 2.24D-14 1.04D-09 XBig12= 5.14D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 671 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.154 -9.561 136.007 8.623 5.880 109.208 215.619 -15.833 168.049 13.475 8.966 136.303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 -0.00010 0.00002 -0.00001 -0.00003 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00012 0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 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0.1016 0.8336 -0.543 0.9876 -0.1501 -0.0457 0.1196 0.5316 0.8385 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 C 13 -0.6288 0.7776 -6.0E-4 0.2513 0.2039 0.9462 0.7359 0.5948 -0.3236 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 0.8894 0.2292 -0.3955 -0.1952 0.9728 0.1248 0.4133 -0.0338 0.91 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 -0.1061 0.7885 0.6058 0.9298 -0.1373 0.3415 -0.3524 -0.5995 0.7186 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 H 1 0.8361 0.547 0.0427 -0.4679 0.6702 0.5761 0.2865 -0.5016 0.8163 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.7239 0.3789 -0.5765 0.6828 -0.5128 0.5204 0.0984 0.7703 0.63 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 0.1008 0.9538 -0.283 -0.4003 0.2993 0.8661 0.9108 0.026 0.412 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 H 1 0.0557 0.9984 -0.0073 -0.2863 0.023 0.9578 0.9565 -0.0512 0.2872 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 -0.6285 0.7721 0.0937 0.0714 -0.0627 0.9955 0.7745 0.6324 -0.0157 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 0.3694 -0.0212 0.929 -0.2797 0.9508 0.1329 0.8862 0.309 -0.3453 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 H 1 -0.0265 0.0986 0.9948 0.8943 -0.4423 0.0676 0.4467 0.8914 -0.0764 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 0.7351 0.6592 0.1584 -0.1806 -0.0347 0.9829 -0.6535 0.7512 -0.0936 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.9226 -0.2153 0.3201 -0.3798 -0.362 0.8513 0.0674 0.9069 0.4158 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 C 13 -0.2865 0.9557 0.0674 0.8143 0.2059 0.5427 -0.5048 -0.2104 0.8372 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 0.4413 0.8663 0.2341 0.7413 -0.2049 -0.6391 0.5057 -0.4555 0.7326 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 C 13 0.7377 -0.6028 0.3041 0.5048 0.7916 0.3443 -0.4483 -0.1005 0.8882 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 C 13 -0.638 0.7636 -0.0994 0.7324 0.5619 -0.3844 0.2377 0.318 0.9178 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 0.5619 0.6434 -0.5199 -0.0532 0.6554 0.7534 0.8255 -0.3957 0.4025 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 C 13 0.8224 0.561 -0.0941 -0.4938 0.6219 -0.6077 -0.2824 0.5463 0.7885 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 0.4754 -0.2758 0.8354 -0.1565 0.908 0.3888 0.8658 0.3155 -0.3885 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 C 13 -0.6059 0.0166 0.7953 0.5477 0.7338 0.4019 -0.577 0.6791 -0.4538 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 26 H 1 0.2196 0.19 0.9569 0.6829 0.6706 -0.2899 -0.6967 0.7171 0.0176 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 27 H 1 0.6473 -0.0623 0.7597 -0.2001 0.9478 0.2483 0.7355 0.3127 -0.6011 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 28 H 1 -0.1358 0.783 -0.607 -0.2732 0.5594 0.7826 0.9523 0.2721 0.138 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 29 H 1 0.8603 -0.1769 0.4782 0.1844 0.9823 0.0317 -0.4753 0.0609 0.8777 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 30 H 1 1.01370584e+00 1.46153070e-01 3.17361490e-02 2.28154419e+02 -9.56060030e+00 1.36006918e+02 8.62286716e+00 5.88006200e+00 1.09207790e+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 29 30 31 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 -0.000026200 0.000008073 -0.000008534 0.000007862 -0.000004271 -0.000003880 0.000000352 -0.000011527 0.000000227 -0.000002833 0.000002073 -0.000003004 0.000001986 -0.000000399 -0.000001249 0.000010422 -0.000002288 0.000002872 0.000018364 0.000004640 0.000008292 -0.000000190 0.000000849 -0.000000388 -0.000000512 -0.000000818 0.000001068 0.000000574 -0.000001128 0.000000384 -0.000000639 -0.000001445 0.000000115 0.000000503 -0.000000412 0.000002143 -0.000000495 -0.000001904 0.000000817 0.000001245 -0.000001056 -0.000001098 0.000000844 -0.000001900 0.000000175 0.000000409 -0.000001468 0.000000390 -0.000003273 0.000002278 -0.000001806 0.000022393 -0.000001224 0.000006100 -0.000018480 0.000001301 -0.000001551 -0.000014554 0.000000643 0.000005816 -0.000000059 0.000000908 -0.000000006 0.000001111 0.000000043 -0.000001302 -0.000000644 0.000001591 -0.000004409 0.000000195 0.000000858 -0.000000080 0.000002777 0.000000788 -0.000001141 0.000000866 0.000000561 -0.000000060 -0.000000268 0.000000436 -0.000000589 -0.000001810 0.000001484 -0.000000840 -0.000000803 0.000000542 -0.000000075 0.000000912 0.000001438 0.000000077 -0.000000058 0.000001336 0.000001535 0.000026200 0.000005546 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -505.359139644153 -505.414915708071 -0.055776063918 -505.484759484671 -0.069843776601 -505.496335812011 -0.011576327339 -505.499465999567 -0.003130187557 -505.501967364286 -0.002501364719 -505.502776984775 -0.000809620488 -505.503274958001 -0.000497973226 -505.504007139619 -0.000732181618 -505.504558931869 -0.000551792250 -505.504847529085 -0.000288597215 -505.504986147842 -0.000138618757 -505.505155057225 -0.000168909383 -505.505238520687 -0.000083463462 -505.505252952612 -0.000014431926 -505.505255583434 -0.000002630822 -505.505256077684 -0.000000494250 -505.505256180293 -0.000000102609 -505.505256219082 -0.000000038789 -505.505256225388 -0.000000006306 -505.505256225918 -0.000000000530 -505.505256226300 -0.000000000382 -505.505256226356 -0.000000000056 -505.505256226373 -0.000000000017 -505.505256226382 -0.000000000009 -505.505256226385 -0.000000000003 -505.505256226376 0.000000000009 -505.505256226 27 -0.0000 4.993324116234e+02 -2.754321290399e+03 9.560027012387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055586 LenY= 3220973920 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. -0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9337 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643409. 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= 37128 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.58D+02 8.43D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 2.75D+01 5.61D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 7.12D-01 7.18D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 7.55D-03 7.86D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 5.20D-05 5.12D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 2.87D-07 3.12D-05. 86 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.29D-09 2.28D-06. 20 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 5.58D-12 1.25D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 3.04D-14 4.88D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 6.89D-16 6.32D-09. 1 vectors produced by pass 10 Test12= 2.24D-14 1.04D-09 XBig12= 1.40D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 671 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.79 Bohr**3. 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0.99973 0.02182 0.00394 -0.02179 0.99975 asymmetric 1 0.09416 0.02218 0.01996 1.96206 0.46218 0.41600 721815.7 72.45 84.40 152.52 226.01 280.31 302.50 330.83 443.44 468.45 502.86 596.13 647.35 667.71 769.78 825.69 852.11 904.51 924.29 977.71 1039.40 1151.56 1177.98 1185.86 1196.90 1248.15 1283.00 1300.71 1329.54 1340.05 1356.42 1363.18 1412.37 1418.46 1448.33 1479.46 1516.24 1532.81 1552.67 1560.93 1597.48 1616.37 1653.24 1673.20 1712.83 1726.05 1742.47 1772.62 1796.05 1826.88 1841.01 1877.61 1899.45 1921.47 1926.36 1939.63 1949.67 1958.06 1990.61 2081.63 2094.56 2108.88 2110.66 2114.26 2124.71 2128.65 2145.38 2175.28 2612.04 4364.87 4380.46 4390.05 4398.59 4422.45 4426.95 4429.16 4435.31 4450.22 4473.94 4489.17 4499.58 4516.91 4531.88 4570.40 4589.47 4600.40 4618.94 0.274925 0.286638 0.287582 0.237138 -505.230331 -505.218618 -505.217674 -505.268119 179.868 47.756 106.169 0.000 0.000 0.000 0.889 2.981 41.371 0.889 2.981 31.122 178.091 41.794 33.675 1 0.595 1.977 4.803 2 0.596 1.974 4.502 3 0.605 1.944 3.341 4 0.621 1.895 2.585 5 0.635 1.847 2.181 6 0.642 1.825 2.042 7 0.652 1.795 1.879 8 0.698 1.658 1.372 9 0.710 1.624 1.282 10 0.727 1.576 1.168 11 0.778 1.439 0.911 12 0.809 1.361 0.796 13 0.822 1.330 0.754 14 0.890 1.173 0.576 15 0.930 1.088 0.497 16 0.950 1.048 0.463 0.240419e+18 17.380968 40.021159 0.188365e+04 3.275001 7.540969 0.100000e+01 0.000000 0.000000 0.903244e+08 7.955805 18.318918 0.141307e+07 6.150162 14.161272 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5758 0.3717 0.0807 2.6038 -76.6877 -81.4322 -79.0722 1.6836 -1.1919 2.4924 2.3764 -2.3682 -0.0082 1.6836 -1.1919 2.4924 17.2011 3.8820 0.2287 0.1537 5.3681 -4.9071 6.7926 -0.2873 -0.7563 1.9095 -2958.6058 -663.7192 -298.1758 13.0331 2.7998 9.9397 11.0420 -4.9418 5.6551 -619.7599 -541.9323 -156.1078 9.1696 -7.6720 5.5607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -505.5052562 0. 0. 0. 7.551E-9 4.674E-7 0.2749251 0.2866378 -505.2186184 -505.2176742 -505.2681185 C01 [X(C13H18)] 1.013414 0.1462358 0.031742 -1.5800868 0.2024609 -0.2130387 0.8588527 -0.2515235 0.0781126 -0.5759247 0.0637207 -0.1835907 0.5347584 -0.0893875 0.0621503 -0.3638911 0.0909295 -0.1105026 0.4224886 -0.0390912 0.1753156 -0.8206767 0.3018513 -0.1671273 0.3828233 -0.1873013 0.1479208 -0.1792888 0.1512052 0.0140119 0.3112418 -0.0635501 0.0583068 -0.0567449 0.0164852 0.0000533 -0.0798777 0.018789 0.0811433 -0.0960447 0.0128099 -0.0480689 0.0024482 0.0901755 -0.0145908 0.0516777 0.016596 0.1086913 0.0689067 -0.033242 0.011324 0.0055399 0.0817292 -0.0451071 -0.0253676 -0.0685181 0.083626 0.575536 -0.0581209 0.0490844 -0.4801725 0.244106 0.0104489 0.1177146 0.0168907 0.0994421 -0.0222027 -0.0516357 0.0879716 -0.0009977 -0.0222442 0.0687945 -0.108844 0.0248345 -0.0046301 0.0971797 -0.0401422 -0.0176408 -0.0709671 0.0127574 -0.093789 -0.0102946 -0.0380799 0.0191815 -0.1456081 0.0192097 -0.074926 -0.0514632 0.0591625 0.0009124 -0.0985929 0.0172447 -0.0200675 -0.0216194 0.0224726 0.0255006 0.0097625 -0.0021178 -0.0428027 0.1203099 -0.0617492 -0.0514724 -0.0494063 -0.0922405 0.0548546 -0.1508854 -0.0101694 0.0408433 0.1004718 0.0821776 0.0139133 0.0344458 0.0351381 0.010117 -0.0016139 -0.0106886 -0.0496545 -0.0391578 -0.0872513 -0.0868783 -0.0058707 0.1065753 -0.0308941 0.0245059 -0.0300776 0.0027419 0.0209669 -0.0266953 0.0539149 0.0140396 -0.0365498 0.012421 -0.0136978 0.0438087 -0.0353203 0.0039585 0.0113228 -0.109617 0.0786462 -0.0058642 0.0684791 -0.0415229 0.0774192 0.0107809 0.0872898 -0.0478497 -0.0400463 -0.0659799 -0.1283483 -0.0115525 0.1032783 -0.0597201 0.0012478 0.0464712 0.0198612 0.0192345 1.3417783 -0.0364142 0.2002695 -0.018004 0.6083396 0.1051895 0.2131816 -0.1975445 -0.1355226 0.066316 -0.0157338 0.1430147 0.55862 -0.5763249 0.128729 0.0440485 0.3386507 -0.0686381 -0.0715283 -0.0747402 -0.1110225 -0.4779383 -0.3897179 0.0256612 -0.1057859 0.2442321 -0.0797564 0.273961 -0.1261841 -0.0407773 -0.3209262 0.1799198 -0.0165508 0.2712979 -0.1137923 0.1389269 -0.0707806 -0.0191105 -0.0790202 -0.0203567 0.058891 -0.0544686 -0.0962387 -0.1926035 0.0259668 0.1981297 0.0605292 0.0158315 0.0684061 0.0068155 -0.0514931 -0.3232167 -0.0275464 0.1190468 -0.0129664 0.0073247 0.0601929 0.0057425 0.0689066 -0.0757774 0.0704268 -0.1732343 0.0057527 -0.1644575 0.0815076 0.0246266 0.0693902 0.0076908 -0.0015731 -0.0418689 0.0260171 0.1010363 -0.0180867 0.0344026 -0.0095978 -0.057268 0.0479689 -0.0218322 -0.1059312 0.0726625 -0.132506 -0.0377815 0.0897043 0.025109 0.0873394 -0.1367384 -0.037163 0.066588 -0.0806946 0.0412735 -0.0246104 -0.0590391 0.0117605 -0.0450906 -0.071179 0.0786295 0.1523696 0.1447188 -0.0369702 -0.1658246 -0.071453 -0.0756198 -0.0005842 0.0079864 -0.0432613 -0.0328308 -0.0802724 -0.0577858 0.062792 -0.0132218 -0.0391639 0.0243523 -0.0151293 -0.0081058 0.0301273 -0.0134308 -0.1512393 -0.2841999 0.0409916 -0.0025645 -0.0289371 0.0598405 0.0019268 0.0038317 -0.00057 0.0582435 228.1538591|-9.5590914|136.0109166|8.6163762|5.8742402|109.2029632 -0.000000086 -0.000000251 0.000000050 -0.000000186 -0.000000383 0.000000058 -0.000000282 -0.000000643 0.000000084 -0.000000080 -0.000000966 0.000000171 0.000000319 -0.000000822 0.000000194 0.000000308 -0.000000408 0.000000075 -0.000000360 -0.000000380 0.000000023 -0.000000392 -0.000000190 -0.000000009 0.000000006 -0.000000474 0.000000070 -0.000000132 -0.000001181 0.000000189 -0.000000147 -0.000001066 0.000000176 0.000000507 -0.000001005 0.000000220 0.000000410 -0.000000849 0.000000206 0.000000561 -0.000000307 0.000000092 0.000000326 -0.000000424 0.000000101 -0.000000347 -0.000000452 0.000000041 -0.000000618 -0.000000187 -0.000000039 -0.000000002 0.000000246 -0.000000042 0.000000286 0.000000390 -0.000000036 -0.000000271 0.000000452 -0.000000119 0.000000391 0.000000801 -0.000000092 0.000000448 0.000000225 0.000000019 -0.000000308 0.000000822 -0.000000186 -0.000000435 0.000000403 -0.000000091 0.000000002 0.000000965 -0.000000151 0.000000428 0.000000827 -0.000000121 0.000000600 0.000000872 -0.000000114 -0.000000565 0.000000840 -0.000000196 -0.000000384 0.000001009 -0.000000200 -0.000000033 0.000000888 -0.000000155 0.000000036 0.000001251 -0.000000217 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0094,-.1174,-.1125;1.2615,-.4336,1.3631;2.2853,-.9796,.4526;3.5438,-.2024,.1476;3.0719,1.2459,-.1189;1.658,1.117,-.7208;1.4132,-1.4924,-.6188;.5244,-1.1277,1.7905;1.5453,.3845,2.033;4.2741,-.2579,.9691;4.0252,-.6314,-.7446;3.7641,1.8066,-.7651;3.0213,1.7986,.8326;1.0399,2.0081,-.5436;1.7022,.9811,-1.8129;1.8355,-1.568,-1.6265;.674,-2.2746,-.3741;-1.0314,.0043,-.2241;-1.4655,1.219,.1374;-1.7086,-1.1062,-.5478;-2.9345,1.3969,-.1822;-.9565,1.8608,.864;-3.1388,-1.1779,-.0232;-1.4015,-1.797,-1.3382;-3.6763,.1937,.4546;-3.1074,1.4038,-1.2723;-3.3303,2.3432,.2176;-3.2643,-1.9208,.7844;-3.7581,-1.5447,-.86;-3.5583,.2753,1.5476;-4.7588,.2558,.2536; Gaussian 16 GINC-N7637 ZW519 J-TS-allene-fo_tight_redo ES64L-G16RevC.02 87 C1[X(C13H18)] 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 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0094,-.1174,-.1125;1.2615,-.4336,1.3631;2.2853,-.9796,.4526;3.5438,-.2024,.1476;3.0719,1.2459,-.1189;1.658,1.117,-.7208;1.4132,-1.4924,-.6188;.5244,-1.1277,1.7905;1.5453,.3845,2.033;4.2741,-.2579,.9691;4.0252,-.6314,-.7446;3.7641,1.8066,-.7651;3.0213,1.7986,.8326;1.0399,2.0081,-.5436;1.7022,.9811,-1.8129;1.8355,-1.568,-1.6265;.674,-2.2746,-.3741;-1.0314,.0043,-.2241;-1.4655,1.219,.1374;-1.7086,-1.1062,-.5478;-2.9345,1.3969,-.1822;-.9565,1.8608,.8639;-3.1388,-1.1779,-.0232;-1.4015,-1.797,-1.3382;-3.6763,.1937,.4546;-3.1074,1.4038,-1.2723;-3.3303,2.3432,.2176;-3.2643,-1.9208,.7844;-3.7581,-1.5447,-.86;-3.5583,.2753,1.5476;-4.7588,.2558,.2536; J-TS-allene-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 29 30 31 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 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/9525119.1.houk_pod_gold.q/Gau-20736.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 23 23 23 25 25 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 25 28 29 30 31 1.5301 1.6403 1.5213 1.5198 2.0475 1.4749 1.099 1.0948 1.5102 1.4736 1.5464 1.1006 1.1008 1.5422 1.1005 1.1015 1.0989 1.1014 1.0953 1.1036 1.3396 1.3404 1.5138 1.095 1.5251 1.0938 1.5503 1.1038 1.1009 1.5487 1.1044 1.1038 1.1023 1.1028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 25 25 26 20 20 20 25 25 28 21 21 21 23 23 30 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 27 26 27 27 25 28 29 28 29 29 23 30 31 30 31 31 118.8866 95.1948 103.2408 103.4537 145.6226 119.1866 110.7847 107.484 113.2704 118.5826 118.157 118.3221 114.0697 107.9474 120.8413 99.6032 121.6975 105.2176 112.1017 109.1214 112.2289 111.0194 107.1715 105.5893 112.733 109.5751 112.9594 109.6936 106.2925 107.6142 110.7168 108.2689 112.643 111.1333 106.4107 118.1218 112.9201 117.694 118.8051 114.4134 111.2415 117.871 130.7388 111.355 124.0423 121.4878 115.4474 123.7786 118.8281 106.6404 111.176 111.9169 109.6087 110.2352 107.2766 112.9496 112.9381 106.3183 109.3115 109.4829 105.4892 113.2407 107.3766 110.5572 109.5289 109.5282 106.3551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 18 18 24 24 24 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 29 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 24 23 24 25 26 27 25 26 27 25 28 29 25 28 29 23 30 31 23 30 31 23 30 31 21 30 31 21 30 31 21 30 31 161.5582 23.8368 -70.8948 151.3837 38.4535 -99.268 0.3133 -174.4792 38.1333 -85.366 158.3427 -19.4356 -142.9348 100.7738 -77.1204 159.3804 43.0891 157.4221 33.9229 -82.3685 -150.8254 71.8852 -23.4961 -160.7855 103.5242 -33.7652 83.5187 -92.5241 129.7756 -46.2671 -44.8066 139.1507 -176.5983 7.359 -162.1509 61.6543 -17.6668 -153.8616 18.6327 140.8829 -100.5592 -44.9172 77.333 -164.1091 81.7456 -156.0043 -37.4463 153.8528 -60.9299 18.1611 163.3784 -30.7494 -154.5281 87.3196 -152.9173 83.3041 -34.8483 87.1681 -36.6105 -154.7629 31.8146 154.1305 -86.5665 155.4502 -82.2339 37.0691 -86.175 36.1409 155.444 169.5864 -30.2005 -15.0319 145.1812 153.174 -42.9347 -21.9561 141.9353 52.593 -66.8404 173.2147 -108.2023 132.3643 12.4194 15.7013 -108.9906 135.7917 -149.0359 86.2722 -28.9455 -56.2802 64.7565 -179.6185 64.1649 -174.7984 -59.1734 -177.9739 -56.9373 58.6877 22.7371 -97.0767 146.64 149.3818 29.568 -86.7153 -95.5221 144.6641 28.3808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02256 0.00155 0.00253 0.00297 0.00550 0.00632 0.00716 0.00875 0.01021 0.01419 0.01702 0.01901 0.01979 0.02598 0.02753 0.02822 0.02997 0.03255 0.03369 0.03546 0.03647 0.03891 0.03909 0.03928 0.03988 0.04078 0.04195 0.04487 0.04694 0.05151 0.05532 0.05652 0.05784 0.05971 0.06143 0.06277 0.06545 0.06772 0.07077 0.07168 0.07742 0.08160 0.08199 0.09433 0.09453 0.10019 0.10249 0.10535 0.11221 0.14016 0.14554 0.15048 0.15458 0.18422 0.18826 0.20853 0.21975 0.23543 0.24235 0.24361 0.26026 0.26168 0.26648 0.28575 0.29027 0.31151 0.31995 0.32842 0.33426 0.33460 0.33467 0.33628 0.33774 0.33924 0.33983 0.34087 0.34206 0.34306 0.34435 0.34457 0.34795 0.35625 0.35730 0.35939 0.35961 0.55290 0.56562 R5 R2 D22 D17 D3 1 0.86034 -0.19496 -0.10570 -0.10379 0.10217 D2 D23 D15 D16 A43 Angle between quadratic step and forces= 63.77 degrees. 1 2 0.00000320 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.89142 3.09971 2.87487 2.87201 3.86915 2.78710 2.07673 2.06884 2.85385 2.78478 2.92230 2.07975 2.08028 2.91431 2.07955 2.08155 2.07660 2.08136 2.06973 2.08555 2.53141 2.53306 2.86064 2.06930 2.88199 2.06690 2.92960 2.08579 2.08042 2.92662 2.08709 2.08590 2.08313 2.08396 2.07496 1.66146 1.80189 1.80561 2.54159 2.08020 1.93356 1.87595 1.97694 2.06966 2.06223 2.06511 1.99089 1.88404 2.10908 1.73840 2.12402 1.83639 1.95654 1.90453 1.95876 1.93765 1.87050 1.84288 1.96756 1.91245 1.97151 1.91452 1.85515 1.87822 1.93237 1.88965 1.96599 1.93964 1.85722 2.06161 1.97083 2.05415 2.07354 1.99689 1.94153 2.05724 2.28182 1.94351 2.16495 2.12036 2.01494 2.16034 2.07394 1.86123 1.94039 1.95332 1.91303 1.92397 1.87233 1.97134 1.97114 1.85560 1.90784 1.91084 1.84113 1.97642 1.87408 1.92959 1.91164 1.91163 1.85625 2.81972 0.41603 -1.23735 2.64214 0.67114 -1.73255 0.00547 -3.04524 0.66555 -1.48992 2.76360 -0.33921 -2.49468 1.75884 -1.34600 2.78171 0.75205 2.74753 0.59207 -1.43760 -2.63240 1.25463 -0.41008 -2.80624 1.80684 -0.58931 1.45768 -1.61485 2.26501 -0.80751 -0.78202 2.42864 -3.08222 0.12844 -2.83007 1.07607 -0.30834 -2.68539 0.32520 2.45887 -1.75509 -0.78395 1.34971 -2.86424 1.42673 -2.72279 -0.65356 2.68524 -1.06343 0.31697 2.85149 -0.53668 -2.69702 1.52401 -2.66891 1.45393 -0.60822 1.52137 -0.63897 -2.70112 0.55527 2.69008 -1.51087 2.71312 -1.43525 0.64698 -1.50404 0.63078 2.71301 2.95984 -0.52710 -0.26236 2.53389 2.67339 -0.74935 -0.38321 2.47724 0.91792 -1.16659 3.02317 -1.88849 2.31019 0.21676 0.27404 -1.90225 2.37001 -2.60117 1.50573 -0.50519 -0.98227 1.13021 -3.13493 1.11989 -3.05081 -1.03277 -3.10623 -0.99374 1.02429 0.39684 -1.69431 2.55935 2.60720 0.51606 -1.51347 -1.66718 2.52487 0.49534 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.89142 3.09971 2.87487 2.87201 3.86915 2.78710 2.07673 2.06884 2.85385 2.78478 2.92230 2.07975 2.08028 2.91431 2.07955 2.08155 2.07660 2.08136 2.06973 2.08555 2.53141 2.53306 2.86064 2.06930 2.88199 2.06690 2.92960 2.08579 2.08042 2.92662 2.08709 2.08590 2.08313 2.08396 2.07496 1.66146 1.80189 1.80561 2.54159 2.08020 1.93356 1.87595 1.97694 2.06966 2.06223 2.06511 1.99089 1.88404 2.10908 1.73840 2.12402 1.83639 1.95654 1.90453 1.95876 1.93765 1.87050 1.84288 1.96756 1.91245 1.97151 1.91451 1.85515 1.87822 1.93237 1.88965 1.96599 1.93964 1.85722 2.06161 1.97083 2.05415 2.07354 1.99689 1.94153 2.05724 2.28182 1.94351 2.16495 2.12036 2.01494 2.16034 2.07394 1.86123 1.94039 1.95332 1.91303 1.92397 1.87233 1.97134 1.97114 1.85560 1.90784 1.91084 1.84113 1.97642 1.87408 1.92959 1.91164 1.91163 1.85625 2.81972 0.41603 -1.23735 2.64214 0.67114 -1.73255 0.00547 -3.04524 0.66555 -1.48992 2.76360 -0.33922 -2.49468 1.75883 -1.34601 2.78171 0.75205 2.74753 0.59206 -1.43760 -2.63240 1.25463 -0.41008 -2.80624 1.80684 -0.58931 1.45768 -1.61485 2.26502 -0.80751 -0.78202 2.42864 -3.08222 0.12844 -2.83007 1.07607 -0.30834 -2.68539 0.32520 2.45887 -1.75509 -0.78395 1.34971 -2.86424 1.42673 -2.72279 -0.65356 2.68524 -1.06343 0.31697 2.85149 -0.53668 -2.69702 1.52401 -2.66891 1.45393 -0.60822 1.52137 -0.63898 -2.70112 0.55527 2.69009 -1.51087 2.71312 -1.43525 0.64698 -1.50404 0.63078 2.71301 2.95984 -0.52710 -0.26236 2.53389 2.67339 -0.74935 -0.38321 2.47724 0.91792 -1.16658 3.02317 -1.88849 2.31019 0.21676 0.27404 -1.90224 2.37002 -2.60116 1.50574 -0.50519 -0.98227 1.13022 -3.13493 1.11989 -3.05081 -1.03277 -3.10623 -0.99374 1.02429 0.39683 -1.69431 2.55935 2.60720 0.51606 -1.51347 -1.66718 2.52486 0.49533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000014 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.590440e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 23 23 23 25 25 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 25 28 29 30 31 1.5301 1.6403 1.5213 1.5198 2.0475 1.4749 1.099 1.0948 1.5102 1.4736 1.5464 1.1006 1.1008 1.5422 1.1005 1.1015 1.0989 1.1014 1.0953 1.1036 1.3396 1.3404 1.5138 1.095 1.5251 1.0938 1.5503 1.1038 1.1009 1.5487 1.1044 1.1038 1.1023 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 25 25 26 20 20 20 25 25 28 21 21 21 23 23 30 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 27 26 27 27 25 28 29 28 29 29 23 30 31 30 31 31 118.8866 95.1948 103.2408 103.4537 145.6226 119.1866 110.7847 107.484 113.2704 118.5826 118.157 118.3221 114.0697 107.9474 120.8413 99.6032 121.6975 105.2176 112.1017 109.1214 112.2289 111.0194 107.1715 105.5893 112.733 109.5751 112.9594 109.6936 106.2925 107.6142 110.7168 108.2689 112.643 111.1333 106.4107 118.1218 112.9201 117.694 118.8051 114.4134 111.2415 117.871 130.7388 111.355 124.0423 121.4878 115.4474 123.7786 118.8281 106.6404 111.176 111.9169 109.6087 110.2352 107.2766 112.9496 112.9381 106.3183 109.3115 109.4829 105.4892 113.2407 107.3766 110.5572 109.5289 109.5282 106.3551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 18 18 24 24 24 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 24 23 24 25 26 27 25 26 27 25 28 29 25 28 29 23 30 31 23 30 31 23 30 31 21 30 31 21 30 31 21 30 161.5582 23.8368 -70.8948 151.3837 38.4535 -99.268 0.3133 -174.4792 38.1333 -85.366 158.3427 -19.4356 -142.9348 100.7738 -77.1204 159.3804 43.0891 157.4221 33.9229 -82.3685 -150.8254 71.8852 -23.4961 -160.7855 103.5242 -33.7652 83.5187 -92.5241 129.7756 -46.2671 -44.8066 139.1507 -176.5983 7.359 -162.1509 61.6543 -17.6668 -153.8616 18.6327 140.8829 -100.5592 -44.9172 77.333 -164.1091 81.7456 -156.0043 -37.4463 153.8528 -60.9299 18.1611 163.3784 -30.7494 -154.5281 87.3196 -152.9173 83.3041 -34.8483 87.1681 -36.6105 -154.7629 31.8146 154.1305 -86.5665 155.4502 -82.2339 37.0691 -86.175 36.1409 155.444 169.5864 -30.2005 -15.0319 145.1812 153.174 -42.9347 -21.9561 141.9353 52.593 -66.8404 173.2147 -108.2023 132.3643 12.4194 15.7013 -108.9906 135.7917 -149.0359 86.2722 -28.9455 -56.2802 64.7565 -179.6185 64.1649 -174.7984 -59.1734 -177.9739 -56.9373 58.6877 22.7371 -97.0767 146.64 149.3818 29.568 -86.7153 -95.5221 144.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 272 A 272 451 285 48 48 793.5052915364 31 31 31 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 -0.0243702258 0.000000 1.530076 0.000000 1.640297 1.474871 0.000000 2.549097 2.596086 1.510190 0.000000 2.472381 2.880065 2.428597 1.546414 0.000000 1.521318 2.627640 2.483173 2.459989 1.542186 0.000000 1.519803 2.252117 1.473643 2.605953 3.240336 2.622829 0.000000 2.208498 1.098960 2.216451 3.559743 3.971096 3.553925 2.593760 0.000000 2.267708 1.094783 2.214920 2.809483 2.775501 2.851850 3.251494 1.840555 0.000000 3.442021 3.043268 2.177752 1.100557 2.211407 3.404462 3.497171 3.935857 2.998446 0.000000 3.123824 3.481305 2.140485 1.100837 2.196464 2.942969 2.753126 4.350682 3.859676 1.771564 0.000000 3.422827 3.976252 3.381126 2.217573 1.100452 2.216605 4.053567 5.063241 3.843805 2.744000 2.451963 0.000000 2.934629 2.891525 2.898957 2.178563 1.101510 2.176368 3.939939 3.964214 2.370497 2.411836 3.065942 1.761942 0.000000 2.169039 3.105958 3.386732 3.410888 2.211507 1.098888 3.521162 3.942995 3.087212 4.228881 3.989919 2.740664 2.421629 0.000000 2.139633 3.504719 3.052391 2.938744 2.194595 1.101409 2.761834 4.338084 3.895128 3.986190 3.022865 2.455803 3.067152 1.761970 0.000000 2.253566 3.248723 2.207131 2.816127 3.423409 2.839158 1.095253 3.686298 4.157943 3.794768 2.539595 3.981089 4.334404 3.820223 2.559367 0.000000 2.198689 2.598530 2.226404 3.577922 4.267200 3.548397 1.103628 2.454253 3.691073 4.339525 3.750653 5.133916 4.853498 4.301641 3.704972 1.848451 0.000000 2.047466 2.822824 3.525109 4.594886 4.288313 2.952487 2.893389 2.785764 3.446464 5.444261 5.122844 5.151425 4.556325 2.899510 3.309193 3.557791 2.850336 0.000000 2.823814 3.416210 4.359122 5.207110 4.544793 3.240851 4.026181 3.492811 3.654469 5.984653 5.860846 5.339373 4.577272 2.713578 3.727542 4.666375 4.128474 1.339566 0.000000 2.924874 3.595241 4.119280 5.374773 5.345096 4.038101 3.146370 3.233361 4.412560 6.230011 5.756761 6.203383 5.719746 4.153673 4.194139 3.733298 2.659385 1.340435 2.436158 0.000000 4.225224 4.831702 5.770351 6.680923 6.008649 4.632373 5.238374 4.714788 5.099087 7.485119 7.270956 6.736364 6.054992 4.037264 4.932606 5.799058 5.151507 2.358564 1.513785 2.811029 0.000000 2.954936 3.230014 4.329662 5.002231 4.191891 3.146407 4.365488 3.461599 3.131304 5.644311 5.797842 4.994027 3.978395 2.447076 3.873987 5.074823 4.614408 2.153097 1.095025 3.370736 2.285223 0.000000 4.282590 4.673200 5.448585 6.755591 6.667646 5.363046 4.601540 4.087943 5.348817 7.535369 7.220924 7.556967 6.894857 5.280420 5.594614 5.240861 3.982934 2.424752 2.927547 1.525082 2.587783 3.844918 0.000000 3.183734 4.030891 4.179519 5.404333 5.546023 4.270042 2.921113 3.734464 4.980768 6.317054 5.582126 6.324422 6.099393 4.590316 4.192435 3.257908 2.337848 2.150194 3.358221 1.093755 3.726592 4.292717 2.265128 0.000000 4.730137 5.059715 6.075948 7.237428 6.853766 5.539661 5.467848 4.601801 5.458246 7.979742 7.837780 7.710241 6.897540 5.150740 5.889745 6.149310 5.069957 2.737140 2.457434 2.562472 1.550279 3.216214 1.548701 3.514497 0.000000 4.539540 5.423013 6.143058 6.988163 6.288033 4.805704 5.408358 5.383253 5.797564 7.891200 7.435964 6.901945 6.492130 4.253904 4.858257 5.778312 5.351304 2.714257 2.171853 2.963371 1.103752 3.065771 2.868195 3.627626 2.184060 0.000000 4.999702 5.487058 6.529260 7.330649 6.504306 5.221778 6.157250 5.420333 5.559121 8.071981 7.992302 7.182225 6.404547 4.448599 5.595011 6.736724 6.140747 3.309145 2.178913 3.887673 1.100911 2.507116 3.534499 4.825167 2.189975 1.775394 0.000000 4.724571 4.798943 5.638673 7.050438 7.140870 5.976837 4.902181 3.999476 5.477737 7.721819 7.558908 8.105104 7.303773 5.977102 6.311351 5.652008 4.120451 3.115958 3.675891 2.204220 3.471317 4.430899 1.104441 2.826801 2.179351 3.912483 4.301964 0.000000 5.032440 5.601224 6.210124 7.492329 7.415299 6.036389 5.177161 5.053639 6.341738 8.337715 7.837529 8.235534 7.746192 5.978577 6.091197 5.645928 4.518045 3.199886 3.726747 2.119022 3.129062 4.734877 1.103811 2.417804 2.181096 3.047523 4.057128 1.757647 0.000000 4.875913 4.875184 6.076325 7.254517 6.905022 5.750087 5.703809 4.323908 5.127805 7.871782 7.974041 7.830125 6.791400 5.340302 6.282020 6.524234 5.301666 3.097999 2.694229 3.117781 2.153899 3.122630 2.180599 4.156204 1.102343 3.070604 2.469189 2.343411 3.024721 0.000000 5.791871 6.160403 7.154392 8.315896 7.901857 6.547192 6.473808 5.673493 6.551674 9.075696 8.884891 8.722515 7.952713 6.109859 6.822062 7.095455 6.025985 3.766312 3.433167 3.435237 2.195480 4.172090 2.180916 4.244893 1.102782 2.524569 2.529631 2.693070 2.341667 1.765195 0.000000 C13H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;23;25;8;9;10;11;12;13;14;15;16;17;22;24;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0094,-.1174,-.1125;1.2615,-.4336,1.3632;2.2854,-.9795,.4527;3.5438,-.2024,.1477;3.0719,1.246,-.1188;1.6579,1.117,-.7208;1.4132,-1.4924,-.6188;.5244,-1.1277,1.7905;1.5453,.3845,2.0331;4.2741,-.2578,.9692;4.0252,-.6313,-.7446;3.7641,1.8066,-.765;3.0213,1.7986,.8327;1.0398,2.0081,-.5436;1.7022,.9811,-1.8129;1.8355,-1.5679,-1.6265;.6741,-2.2746,-.3741;-1.0313,.0043,-.224;-1.4656,1.2189,.1374;-1.7086,-1.1062,-.5478;-2.9345,1.3969,-.1822;-.9565,1.8608,.864;-3.1388,-1.1779,-.0231;-1.4015,-1.7971,-1.3382;-3.6763,.1937,.4546;-3.1074,1.4038,-1.2723;-3.3303,2.3431,.2176;-3.2643,-1.9208,.7844;-3.7581,-1.5448,-.86;-3.5583,.2753,1.5476;-4.7588,.2557,.2536; 1.9620583 0.4621752 0.4159993 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= 285 285 285 285 285 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -505.505256226387 -505.505256226 1 -0.0000 4.993324118280e+02 -2.754321290371e+03 9.560027010060e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055586 LenY= 3220973920 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. -0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9337 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643409. 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= 37128 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.58D+02 8.43D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 2.75D+01 5.61D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 7.12D-01 7.18D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 7.55D-03 7.86D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 5.20D-05 5.12D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 2.87D-07 3.12D-05. 86 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.29D-09 2.28D-06. 19 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 5.57D-12 1.25D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 2.68D-14 3.13D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 4.51D-16 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 669 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.79 Bohr**3. 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-541.9323 -156.1078 9.1696 -7.6720 5.5607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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