Gaussian 16 GINC-N7362 ZW519 J-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 19-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;7;8;15;16;17;18;19;22;23;5;6;9;10;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9884,.0497,.0425;1.6229,-1.2625,-.2528;1.4421,1.2053,.2694;3.1206,-1.0744,.0905;1.2149,-2.1073,.3283;1.504,-1.5304,-1.3183;2.9205,1.4676,.2726;3.6711,.28,-.3708;3.2411,-1.1549,1.1846;3.7032,-1.8965,-.3552;3.1831,2.4076,-.2406;3.249,1.605,1.3184;3.5745,.3491,-1.4688;4.7492,.3396,-.146;-.9574,-.0845,.0194;-1.4636,-1.1089,-1.0071;-2.3386,-.995,.1718;-1.5137,1.3311,-.0582;-1.3412,-.9467,1.2447;-.8344,-2.002,-1.1001;-1.8377,-.7381,-1.9668;-3.5267,-.0646,.1677;-3.0013,1.2516,-.4435;-.9141,1.9228,-.7617;-1.3627,1.8006,.9254;-1.6072,-.4172,2.1653;-.6851,-1.812,1.4069;-4.3717,-.4857,-.3979;-3.8697,.0847,1.2026;-3.5749,2.1305,-.1138;-3.1007,1.2117,-1.5396; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9544756.1.houk_pod_xgold.q/Gau-25897.inp" -scrdir="/work/9544756.1.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 J-TS-cyclohexyne-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 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 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 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 18 18 18 19 19 22 22 22 23 23 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 17 20 21 19 22 23 24 25 26 27 23 28 29 30 31 1.4871 1.262 1.9505 1.5479 1.1036 1.1051 1.5014 1.533 1.1037 1.1018 1.5452 1.1027 1.1048 1.1044 1.1029 1.5361 1.6613 1.5229 1.5466 1.4726 1.0965 1.0948 1.4657 1.5091 1.5387 1.0974 1.1003 1.0948 1.0979 1.5434 1.1005 1.1005 1.1 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 17 18 15 15 17 17 20 15 16 16 19 15 15 15 23 23 24 15 15 17 17 26 17 17 17 23 23 28 18 18 18 22 22 30 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 18 19 18 19 20 21 20 21 21 22 19 22 22 23 24 25 24 25 25 26 27 26 27 27 23 28 29 28 29 29 22 30 31 30 31 31 133.6471 111.2609 115.0705 105.1643 114.4015 111.0681 109.5092 110.3248 106.3994 120.9547 112.8339 108.4605 109.35 108.873 110.339 106.7843 110.0664 112.4908 108.4537 110.2246 110.1933 105.2909 112.2907 108.8449 109.7187 108.8657 110.393 106.5457 112.4905 149.9909 107.5227 106.0499 117.7394 94.3507 102.148 117.9007 114.2555 118.2041 118.1516 118.2034 113.4325 108.4441 100.6161 120.8818 121.1633 108.5348 109.5253 107.5112 113.3004 112.2434 105.5447 117.1824 114.0889 117.7784 119.2664 113.7087 105.0017 111.7185 109.0519 112.5933 111.2734 107.2113 105.9059 112.8154 109.7753 112.6541 109.4191 106.269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 18 18 19 19 1 18 1 1 1 16 16 16 17 17 17 19 19 19 1 1 16 16 18 18 20 20 21 21 16 16 22 22 15 15 15 16 16 16 19 19 19 15 15 15 24 24 24 25 25 25 17 17 17 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 22 23 24 25 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 19 22 19 22 26 27 26 27 23 28 29 23 28 29 23 28 29 22 30 31 22 30 31 22 30 31 18 30 31 18 30 31 18 30 31 13.3687 133.5605 -105.9758 -168.4517 -48.2598 72.2039 0.1364 -177.9907 -33.3518 24.3467 -164.5753 68.4511 145.1941 -157.1074 13.9706 -113.003 -41.323 79.3793 -164.5236 -164.6988 -43.9965 72.1006 78.5159 -160.7818 -44.6847 14.3366 137.6745 -106.2815 59.6037 -61.005 -177.2354 -60.8628 178.5285 62.298 -177.7469 61.6444 -54.5861 -42.8216 77.775 -165.6029 -167.4738 -46.8771 69.7449 76.7437 -162.6596 -46.0376 37.0227 -100.4181 162.8899 25.4492 -72.3431 150.2162 171.3629 0.064 165.473 41.3108 -72.8969 37.2099 -86.9523 158.8401 -19.0778 -143.24 102.5523 -74.8414 160.9964 46.7887 94.8918 -41.5543 -150.2052 73.3487 -25.5612 -162.0072 63.3644 -160.1202 -153.6251 -17.1097 152.1839 -63.1144 15.8295 160.5312 18.5529 140.8886 -100.7833 -44.9933 77.3423 -164.3295 82.7795 -154.8849 -36.5567 31.7196 155.3874 -86.3038 153.6037 -82.7286 35.5802 -86.9648 36.703 155.0118 -30.4359 -154.205 87.8247 -152.2026 84.0284 -33.942 87.4033 -36.3658 -154.3362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 451 285 795.6549806248 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. -0.01913 0.00117 0.00252 0.00330 0.00400 0.00613 0.00657 0.01026 0.01282 0.01723 0.01880 0.02450 0.02547 0.02732 0.02901 0.02996 0.03163 0.03370 0.03491 0.03677 0.03845 0.03863 0.03901 0.04000 0.04064 0.04353 0.04489 0.04879 0.05028 0.05436 0.05492 0.05589 0.05858 0.05883 0.06226 0.06296 0.06358 0.07014 0.07057 0.07103 0.07148 0.08221 0.08292 0.08459 0.09056 0.09511 0.10213 0.10858 0.11366 0.11617 0.13697 0.15242 0.17713 0.19890 0.20513 0.21164 0.22076 0.23798 0.24432 0.24797 0.26033 0.26631 0.26859 0.28641 0.29318 0.31310 0.31558 0.32026 0.32893 0.33052 0.33297 0.33472 0.33667 0.33740 0.33796 0.33917 0.34112 0.34230 0.34343 0.34369 0.34511 0.34739 0.35174 0.35262 0.35816 0.35929 0.77813 2.732189475e-14 0.00000000e+00 Linear search 1 2 0.00000350 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 A68 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 2.81026 2.38490 3.68572 2.92514 2.08541 2.08826 2.83728 2.89698 2.08572 2.08206 2.92010 2.08380 2.08786 2.08696 2.08420 2.90274 3.13946 2.87792 2.92268 2.78283 2.07202 2.06879 2.76974 2.85182 2.90781 2.07387 2.07921 2.06895 2.07477 2.91653 2.07971 2.07955 2.07876 2.08136 2.33246 1.94191 2.00843 1.83551 1.99666 1.93850 1.91129 1.92553 1.85701 2.11117 1.96935 1.89300 1.90851 1.90020 1.92576 1.86373 1.92099 1.96334 1.89290 1.92378 1.92324 1.83768 1.95986 1.89971 1.91494 1.90007 1.92671 1.85957 1.96320 2.61784 1.87661 1.85101 2.05497 1.64676 1.78285 2.05776 1.99411 2.06305 2.06215 2.06304 1.97978 1.89272 1.75608 2.10978 2.11472 1.89429 1.91157 1.87644 1.97747 1.95901 1.84210 2.04524 1.99126 2.05562 2.08155 1.98460 1.83264 1.94983 1.90333 1.96511 1.94210 1.87119 1.84844 1.96898 1.91594 1.96617 1.90973 1.85474 0.23348 2.33123 -1.84949 -2.94001 -0.84226 1.26020 0.00212 -3.10665 -0.58284 0.42397 -2.87305 1.19398 2.53327 -2.74312 0.24305 -1.97310 -0.72121 1.38547 -2.87145 -2.87452 -0.76784 1.25842 1.37039 -2.80611 -0.77985 0.25037 2.40300 -1.85481 1.04021 -1.06483 -3.09343 -1.06236 3.11579 1.08719 -3.10235 1.07580 -0.95280 -0.74737 1.35746 -2.89030 -2.92295 -0.81812 1.21731 1.33944 -2.83891 -0.80348 0.64625 -1.75253 2.84293 0.44415 -1.26262 2.62179 2.99117 0.00115 2.88795 0.72091 -1.27239 0.64950 -1.51753 2.77235 -0.33292 -2.49996 1.78992 -1.30623 2.80992 0.81662 1.65629 -0.72522 -2.62157 1.28010 -0.44606 -2.82757 1.10588 -2.79464 -2.68125 -0.29859 2.65614 -1.10159 0.27630 2.80176 0.32370 2.45884 -1.75913 -0.78540 1.34973 -2.86824 1.44467 -2.70338 -0.63817 0.55349 2.71189 -1.50643 2.68076 -1.44402 0.62083 -1.51796 0.64044 2.70530 -0.53107 -2.69123 1.53299 -2.65627 1.46675 -0.59221 1.52564 -0.63452 -2.69348 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 2.81026 2.38490 3.68572 2.92514 2.08541 2.08826 2.83728 2.89698 2.08572 2.08206 2.92010 2.08380 2.08786 2.08696 2.08420 2.90274 3.13946 2.87792 2.92268 2.78283 2.07202 2.06879 2.76974 2.85182 2.90781 2.07387 2.07921 2.06895 2.07477 2.91653 2.07971 2.07955 2.07876 2.08136 2.33246 1.94191 2.00843 1.83551 1.99666 1.93850 1.91129 1.92553 1.85701 2.11117 1.96935 1.89300 1.90851 1.90020 1.92576 1.86373 1.92099 1.96334 1.89290 1.92378 1.92324 1.83768 1.95986 1.89971 1.91494 1.90007 1.92671 1.85957 1.96320 2.61784 1.87661 1.85100 2.05497 1.64676 1.78285 2.05776 1.99411 2.06305 2.06215 2.06304 1.97978 1.89272 1.75608 2.10978 2.11472 1.89429 1.91157 1.87644 1.97747 1.95901 1.84210 2.04524 1.99126 2.05562 2.08155 1.98460 1.83264 1.94983 1.90333 1.96511 1.94210 1.87119 1.84844 1.96898 1.91594 1.96617 1.90973 1.85474 0.23348 2.33123 -1.84949 -2.94001 -0.84226 1.26020 0.00212 -3.10665 -0.58283 0.42398 -2.87304 1.19398 2.53327 -2.74311 0.24306 -1.97310 -0.72121 1.38546 -2.87145 -2.87452 -0.76784 1.25842 1.37039 -2.80611 -0.77985 0.25037 2.40300 -1.85481 1.04021 -1.06483 -3.09343 -1.06235 3.11579 1.08719 -3.10235 1.07580 -0.95280 -0.74737 1.35746 -2.89030 -2.92295 -0.81812 1.21731 1.33944 -2.83891 -0.80348 0.64625 -1.75253 2.84293 0.44415 -1.26262 2.62179 2.99116 0.00115 2.88795 0.72091 -1.27239 0.64950 -1.51753 2.77235 -0.33292 -2.49996 1.78992 -1.30623 2.80992 0.81662 1.65629 -0.72522 -2.62157 1.28010 -0.44606 -2.82757 1.10588 -2.79464 -2.68125 -0.29859 2.65614 -1.10159 0.27630 2.80176 0.32370 2.45884 -1.75913 -0.78540 1.34974 -2.86824 1.44467 -2.70338 -0.63817 0.55349 2.71189 -1.50643 2.68076 -1.44402 0.62084 -1.51796 0.64044 2.70530 -0.53107 -2.69123 1.53299 -2.65627 1.46675 -0.59221 1.52564 -0.63452 -2.69349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.404331e-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 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 18 18 18 19 19 22 22 22 23 23 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 17 20 21 19 22 23 24 25 26 27 23 28 29 30 31 1.4871 1.262 1.9504 1.5479 1.1036 1.1051 1.5014 1.533 1.1037 1.1018 1.5452 1.1027 1.1048 1.1044 1.1029 1.5361 1.6613 1.5229 1.5466 1.4726 1.0965 1.0948 1.4657 1.5091 1.5387 1.0974 1.1003 1.0948 1.0979 1.5434 1.1005 1.1005 1.1 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 17 18 15 15 17 17 20 15 16 16 19 15 15 15 23 23 24 15 15 17 17 26 17 17 17 23 23 28 18 18 18 22 22 30 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 18 19 18 19 20 21 20 21 21 22 19 22 22 23 24 25 24 25 25 26 27 26 27 27 23 28 29 28 29 29 22 30 31 30 31 31 133.6402 111.2633 115.0747 105.167 114.4002 111.068 109.5086 110.3245 106.3989 120.961 112.8354 108.4608 109.3496 108.8733 110.3378 106.7838 110.0645 112.4913 108.455 110.2243 110.1933 105.2914 112.2917 108.8453 109.7181 108.8657 110.3922 106.5456 112.483 149.9914 107.5218 106.0548 117.7412 94.3522 102.1496 117.901 114.2539 118.2041 118.1522 118.2036 113.4332 108.4447 100.616 120.8812 121.1646 108.5347 109.5249 107.5124 113.3004 112.2428 105.5446 117.1837 114.0909 117.7783 119.2639 113.7092 105.0023 111.7172 109.0526 112.5925 111.2743 107.2113 105.9079 112.8141 109.7755 112.6531 109.4196 106.2688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 18 18 19 19 1 18 1 1 1 16 16 16 17 17 17 19 19 19 1 1 16 16 18 18 20 20 21 21 16 16 22 22 15 15 15 16 16 16 19 19 19 15 15 15 24 24 24 25 25 25 17 17 17 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 22 23 24 25 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 19 22 19 22 26 27 26 27 23 28 29 23 28 29 23 28 29 22 30 31 22 30 31 22 30 31 18 30 31 18 30 31 18 30 13.3777 133.5699 -105.968 -168.4502 -48.258 72.2041 0.1215 -177.9977 -33.3942 24.2914 -164.6137 68.4099 145.1454 -157.1689 13.926 -113.0505 -41.3225 79.3813 -164.5222 -164.698 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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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2.466189 3.944036 5.119131 2.749555 2.450475 0.000000 4.535795 5.485732 4.889347 6.825635 5.756183 5.364440 6.292788 6.934773 7.296685 7.573738 6.526781 6.973860 6.731289 8.020153 2.950441 2.889625 2.894878 2.174318 3.938013 3.957153 2.362306 2.173803 1.101410 2.427349 3.073060 4.314018 4.864290 2.408292 3.062901 1.761255 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;7;8;15;16;17;18;19;22;23;5;6;9;10;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9883,.0497,.0425;1.6229,-1.2625,-.2522;1.4421,1.2054,.2687;3.1205,-1.0743,.0909;1.2149,-2.1071,.3292;1.504,-1.5309,-1.3176;2.9204,1.4678,.2719;3.6711,.2798,-.3709;3.2411,-1.1544,1.1851;3.7032,-1.8966,-.3544;3.1831,2.4075,-.2416;3.2489,1.6055,1.3178;3.5746,.3485,-1.4689;4.7491,.3395,-.1459;-.9574,-.0844,.0195;-1.4634,-1.1086,-1.0074;-2.3385,-.9951,.1715;-1.5137,1.3311,-.0577;-1.3412,-.9471,1.2445;-.8342,-2.0017,-1.1006;-1.8375,-.7375,-1.967;-3.5267,-.0647,.1675;-3.0013,1.2517,-.4431;-.9141,1.923,-.761;-1.3627,1.8003,.926;-1.6073,-.4179,2.1652;-.6851,-1.8124,1.4065;-4.3716,-.4856,-.3983;-3.8699,.0842,1.2025;-3.5748,2.1305,-.113;-3.1007,1.2123,-1.5393; 1.9480088 0.4713024 0.4190398 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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3.810919 2.552642 0.000000 2.850955 2.894934 3.863453 4.093675 2.203973 3.506046 5.004619 5.149032 3.987090 4.729176 5.957117 5.212146 5.575133 6.047447 2.232420 2.632156 2.219670 3.565418 1.097923 2.518656 3.723478 3.558674 4.263131 4.324763 3.706967 1.835972 0.000000 5.404560 6.046377 6.091255 7.531099 5.862357 6.038228 7.578801 8.079041 7.804327 8.197239 8.091286 8.086420 8.061235 9.161457 3.463023 3.035868 2.172028 3.403583 3.477820 3.912143 2.990989 1.100534 2.213185 4.229351 4.004092 3.770614 4.313701 0.000000 4.994834 5.839533 5.508714 7.172383 5.605270 6.151229 6.992008 7.705794 7.218055 7.981130 7.564951 7.280464 7.913644 8.727590 3.148110 3.478095 2.138376 2.948691 2.731217 4.343970 3.853765 1.100451 2.196682 3.996656 3.050838 2.509588 3.712311 1.771688 0.000000 5.017571 6.208718 5.115779 7.425635 6.410463 6.375824 6.540315 7.482941 7.676763 8.321361 6.764891 6.991890 7.491867 8.514545 3.431417 3.968550 3.373213 2.211438 4.037727 5.055786 3.831604 2.213552 1.100035 2.746389 2.466189 3.944036 5.119131 2.749555 2.450475 0.000000 4.535795 5.485732 4.889347 6.825635 5.756183 5.364440 6.292788 6.934773 7.296685 7.573738 6.526781 6.973860 6.731289 8.020153 2.950441 2.889625 2.894878 2.174318 3.938013 3.957153 2.362306 2.173803 1.101410 2.427349 3.073060 4.314018 4.864290 2.408292 3.062901 1.761255 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;7;8;15;16;17;18;19;22;23;5;6;9;10;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9883,.0497,.0425;1.6229,-1.2625,-.2522;1.4421,1.2054,.2687;3.1205,-1.0743,.0909;1.2149,-2.1071,.3292;1.504,-1.5309,-1.3176;2.9204,1.4678,.2719;3.6711,.2798,-.3709;3.2411,-1.1544,1.1851;3.7032,-1.8966,-.3544;3.1831,2.4075,-.2416;3.2489,1.6055,1.3178;3.5746,.3485,-1.4689;4.7491,.3395,-.1459;-.9574,-.0844,.0195;-1.4634,-1.1086,-1.0074;-2.3385,-.9951,.1715;-1.5137,1.3311,-.0577;-1.3412,-.9471,1.2445;-.8342,-2.0017,-1.1006;-1.8375,-.7375,-1.967;-3.5267,-.0647,.1675;-3.0013,1.2517,-.4431;-.9141,1.923,-.761;-1.3627,1.8003,.926;-1.6073,-.4179,2.1652;-.6851,-1.8124,1.4065;-4.3716,-.4856,-.3983;-3.8699,.0842,1.2025;-3.5748,2.1305,-.113;-3.1007,1.2123,-1.5393; 1.9480088 0.4713024 0.4190398 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= 284 284 284 284 284 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= 284 284 284 284 284 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. 9344 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643416. 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= 2.40D+02 7.85D+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= 2.93D+01 5.62D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 7.01D-01 7.84D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 6.36D-03 5.83D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 3.75D-05 4.20D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 2.17D-07 3.44D-05. 82 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.04D-09 2.38D-06. 18 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 4.73D-12 1.72D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 5.20D-14 1.09D-07. 1 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 2.11D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 663 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.161 24.431 135.389 1.312 2.466 107.266 207.701 45.586 177.974 2.642 5.636 132.716 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 H H C C H H H H H H C C C C C H H C C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 13 1 1 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 -0.00001 0.00000 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 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0.8162 0.0411 0.3752 -0.309 0.8739 -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 H 1 0.1248 0.82 0.5586 -0.1441 -0.5421 0.8279 0.9817 -0.1838 0.0505 -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 0.8563 0.5071 0.0974 0.1097 -0.3629 0.9253 -0.5046 0.7817 0.3664 -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 C 13 0.678 0.0605 0.7326 0.7348 -0.0822 -0.6733 0.0195 0.9948 -0.1002 -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 0.8505 -0.4472 -0.2767 0.4846 0.462 0.7428 0.2044 0.7659 -0.6096 -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 0.4277 -0.0817 0.9002 -0.4314 0.8567 0.2827 0.7943 0.5093 -0.3311 -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 0.3461 0.8646 -0.3642 -0.522 0.5 0.691 0.7795 -0.049 0.6244 -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 0.7448 0.6393 -0.1914 -0.6643 0.6828 -0.3041 -0.0638 0.3536 0.9332 -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 -0.2248 -0.6583 0.7184 -0.0534 0.7445 0.6655 0.9729 -0.1112 0.2026 -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 0.9697 0.2123 -0.1211 -0.2247 0.9693 -0.1001 0.0961 0.1242 0.9876 -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 C 13 0.845 0.5034 -0.1805 0.1641 0.0772 0.9834 -0.509 0.8606 0.0174 -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 C 13 0.937 0.3465 -0.0444 0.0045 0.115 0.9934 -0.3493 0.931 -0.1062 -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 C 13 -0.6242 0.2219 0.7491 0.7273 -0.1852 0.6609 0.2854 0.9573 -0.0458 -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 0.8371 0.5426 -0.0694 0.0361 0.0719 0.9968 -0.5458 0.8369 -0.0406 -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 -0.3689 0.9132 0.1733 0.8844 0.2876 0.3676 -0.2858 -0.2888 0.9137 -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 H 1 0.4431 -0.2086 0.8719 0.8027 0.5254 -0.2822 -0.3992 0.8249 0.4003 -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 H 1 0.8058 -0.5884 0.0668 0.5142 0.6393 -0.5718 0.2937 0.4951 0.8177 -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 C 13 0.9122 0.3359 -0.2347 -0.0932 0.7278 0.6794 0.399 -0.5978 0.6952 -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 -0.0636 0.9873 -0.1454 -0.2793 0.1223 0.9524 0.9581 0.1012 0.268 -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 -0.1346 0.9478 0.2892 0.208 -0.2583 0.9434 0.9688 0.1871 -0.1624 -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 H 1 -0.3371 0.362 0.8691 0.8048 0.5898 0.0665 -0.4885 0.7218 -0.4902 -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 -0.4313 0.8606 -0.2707 0.819 0.2476 -0.5176 0.3784 0.445 0.8117 -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 0.7327 0.4401 0.5191 0.6799 -0.4415 -0.5855 -0.0285 0.7819 -0.6227 -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 -0.3838 0.1351 0.9135 0.8812 -0.2421 0.4061 0.276 0.9608 -0.0261 -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 0.0418 0.7668 -0.6406 0.5756 0.5055 0.6427 0.8166 -0.3956 -0.4202 -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 -1.12749479e+00 -7.21310335e-01 -1.36252283e-01 2.11161093e+02 2.44306030e+01 1.35388539e+02 1.31241897e+00 2.46642419e+00 1.07266084e+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 1 1 6 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 6 1 1 1 1 1 1 1 1 -0.000021682 0.000004003 0.000007457 0.000006211 -0.000000941 -0.000000812 0.000012257 -0.000003349 -0.000010695 -0.000001292 -0.000000502 0.000000063 -0.000003629 0.000001593 0.000004255 -0.000001450 -0.000001025 0.000001185 -0.000000260 0.000006563 0.000005314 -0.000002370 -0.000001720 -0.000000980 0.000000381 -0.000000510 0.000000843 0.000000206 0.000000147 0.000000147 -0.000000222 -0.000000012 -0.000001551 0.000001603 0.000000774 -0.000000268 0.000001021 -0.000000616 0.000000394 -0.000000859 0.000000647 0.000001296 -0.000021490 -0.000006768 -0.000004911 0.000007038 -0.000001286 -0.000006161 -0.000006849 0.000002818 -0.000005883 0.000011870 0.000001280 0.000000412 0.000018497 0.000003977 0.000013944 0.000001284 -0.000001084 0.000001005 0.000000380 -0.000001780 -0.000000327 -0.000001521 -0.000000378 -0.000000938 0.000000511 -0.000000720 -0.000001366 -0.000000769 0.000000175 -0.000000825 -0.000000320 0.000002112 -0.000000696 0.000000375 -0.000000320 0.000000954 0.000000993 -0.000003893 0.000000360 0.000000908 -0.000000079 -0.000000896 -0.000001070 0.000000563 -0.000000553 0.000000967 -0.000000208 -0.000000489 -0.000000720 0.000000540 -0.000000276 0.000021682 0.000005120 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -505.329804144965 -505.392807388807 -0.063003243842 -505.469593093503 -0.076785704695 -505.481310264847 -0.011717171344 -505.483669527041 -0.002359262194 -505.485415621707 -0.001746094666 -505.486124915632 -0.000709293925 -505.486807997456 -0.000683081824 -505.487477792591 -0.000669795135 -505.487963670520 -0.000485877930 -505.488254359177 -0.000290688657 -505.488490881282 -0.000236522105 -505.488620184336 -0.000129303054 -505.488723350104 -0.000103165768 -505.488752225112 -0.000028875008 -505.488764941627 -0.000012716514 -505.488770548486 -0.000005606859 -505.488772960918 -0.000002412432 -505.488773184948 -0.000000224030 -505.488773192267 -0.000000007319 -505.488773192927 -0.000000000660 -505.488773193056 -0.000000000129 -505.488773193204 -0.000000000148 -505.488773193231 -0.000000000027 -505.488773193237 -0.000000000006 -505.488773193239 -0.000000000003 -505.488773193 26 0.0000 4.993346851337e+02 -2.758607169742e+03 9.581498471208e+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. 9344 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643416. 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= 2.40D+02 7.85D+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= 2.93D+01 5.62D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 7.01D-01 7.84D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 6.36D-03 5.83D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 3.75D-05 4.20D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 2.17D-07 3.44D-05. 82 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.06D-09 2.70D-06. 17 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 8.39D-12 7.62D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 6.22D-14 3.77D-08. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.04D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 664 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.27 Bohr**3. 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asymmetric 1 0.09349 0.02262 0.02011 1.94801 0.47130 0.41904 724075.7 59.48 108.67 179.42 238.02 300.92 333.49 373.03 422.82 469.98 473.92 568.65 604.58 639.42 672.81 744.99 854.55 870.62 900.07 971.25 1136.60 1175.80 1187.21 1212.92 1272.93 1283.51 1288.93 1310.80 1330.11 1347.87 1361.82 1370.81 1400.42 1428.99 1491.70 1528.43 1535.71 1549.01 1557.27 1592.53 1604.60 1642.37 1650.15 1707.29 1711.01 1745.94 1781.49 1795.71 1818.04 1821.38 1879.49 1894.80 1927.22 1936.35 1940.45 1943.28 1949.74 1984.15 1990.40 2081.97 2097.17 2100.32 2104.82 2113.49 2123.90 2130.80 2147.57 2178.16 2792.20 4358.88 4374.27 4380.82 4389.56 4424.60 4431.98 4432.61 4444.11 4461.74 4463.24 4466.99 4478.79 4490.22 4502.98 4521.30 4557.19 4620.44 4628.59 0.275786 0.287465 0.288409 0.238220 -505.212987 -505.201309 -505.200364 -505.250553 180.387 47.632 105.630 0.000 0.000 0.000 0.889 2.981 41.371 0.889 2.981 31.103 178.609 41.671 33.156 1 0.594 1.981 5.194 2 0.599 1.965 4.004 3 0.610 1.928 3.026 4 0.624 1.885 2.487 5 0.642 1.827 2.051 6 0.653 1.792 1.865 7 0.668 1.747 1.667 8 0.689 1.685 1.452 9 0.710 1.622 1.277 10 0.712 1.617 1.263 11 0.762 1.480 0.980 12 0.783 1.426 0.891 13 0.804 1.373 0.813 14 0.825 1.322 0.744 15 0.873 1.211 0.615 16 0.952 1.045 0.460 17 0.964 1.021 0.441 0.190084e+18 17.278946 39.786243 0.150399e+04 3.177246 7.315879 0.100000e+01 0.000000 0.000000 0.903244e+08 7.955805 18.318918 0.139925e+07 6.145895 14.151446 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8662 -1.8335 -0.3453 3.4200 -75.3222 -82.7473 -78.0806 -3.4862 -0.1535 -0.2370 3.3945 -4.0306 0.6361 -3.4862 -0.1535 -0.2370 -18.1029 -5.6253 -0.3041 -1.3664 6.0993 0.7740 -7.4946 -2.0276 -2.2573 -1.7575 -2909.4831 -686.1615 -274.8103 -14.5238 10.9624 -22.4389 -3.5410 -0.0167 0.4643 -612.4716 -528.6298 -160.0542 8.2790 -3.2410 -3.3892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -505.4887732 0. 0. 0. 7.032E-9 4.666E-7 0.2757859 0.2874646 -505.2013086 -505.2003644 -505.2505529 C01 [X(C13H18)] -1.1276408 -0.7213699 -0.1358538 1.5749342 0.2550724 -0.04267 1.2909663 0.6183107 0.0570786 0.1994522 0.1399755 -0.1200737 -0.1756892 0.0325306 0.000675 -0.1490471 0.2160552 0.0122946 -0.0233418 0.028479 0.2311316 -0.47395 0.3216103 0.1058197 -1.8537249 -1.3739338 -0.0570263 -0.3653486 -0.214559 -0.2822259 0.193196 -0.0374669 -0.0145986 0.1313452 0.0387413 0.0032613 0.0934098 -0.0175672 0.116299 0.0005668 -0.0916154 0.0403155 -0.0213573 -0.0858635 0.032104 0.0250909 0.0774834 0.0003039 -0.023865 0.0032172 -0.0302603 0.0619208 -0.0086947 -0.0355872 -0.0026999 -0.083378 -0.1232566 0.4955726 0.0638402 -0.040606 0.7107217 0.5602206 0.0278033 0.1230803 0.0705479 0.1737863 -0.1611603 -0.1055485 0.0214419 -0.1622716 -0.0323133 -0.0136191 -0.075898 -0.0359494 0.1089962 0.0042455 -0.0140133 -0.0021739 -0.0337222 0.0281004 0.0045632 -0.0638015 0.0510254 -0.1448269 -0.1039661 0.0906059 0.0296077 0.09635 -0.0936622 -0.0450614 0.0344138 -0.0709015 0.0338339 -0.0130674 -0.0404557 0.0258732 -0.0871489 -0.1406545 0.0498014 0.093435 0.1041997 0.0266525 -0.0801703 -0.0521971 -0.050156 0.0289185 0.049172 -0.013286 -0.0900235 -0.0785761 -0.1201026 0.0550736 0.0059004 -0.0370729 0.0098922 -0.0023968 0.0023796 0.0452931 0.0183356 -0.1624123 -0.2794041 -0.0424148 -0.0098299 0.0745367 0.0588945 -0.0036838 0.0065679 0.0165259 0.0509442 -1.6939957 -0.535516 -0.028286 -0.7758588 -0.337973 -0.0108985 0.1625995 0.0576278 -0.1043699 0.515478 0.1824081 0.0179292 0.3351433 0.2117182 0.0540176 0.0884485 0.0573451 0.0750014 -0.6820183 -0.4505512 0.0541723 -0.3805344 -0.2162056 0.0477769 0.0686992 0.0692278 0.0802784 0.0581271 0.0523108 0.0152846 0.0046092 0.0906176 -0.0152755 -0.0259558 0.0119502 -0.007854 0.6231897 0.1836281 0.0001124 0.3208912 0.2248014 -0.0943177 -0.1886775 -0.1246859 0.1362381 -0.0244204 0.0656197 0.0319504 -0.0140523 -0.0716831 -0.0422573 -0.0738481 -0.0241949 0.0260962 0.0986985 0.033512 -0.0511573 0.0671195 0.0785845 0.0560885 -0.0565526 -0.00163 -0.0287148 0.2765258 0.0924716 0.0110355 0.0438068 0.001199 0.0413771 -0.1390996 0.0072909 0.0635557 -0.1212805 -0.0535 -0.0292181 0.0369784 0.1235971 0.0236103 0.0722117 -0.0056886 0.1226993 -0.0022855 -0.0851914 0.0294516 -0.0029013 0.0188277 0.0328128 0.0126773 0.016766 0.0186889 0.013193 -0.003134 -0.0192332 0.0049682 0.0135329 -0.0281501 -0.0077263 -0.0372547 -0.0475552 0.1046739 0.0442535 0.033697 0.078124 0.0604614 -0.0756881 0.0238583 -0.0110439 -0.013974 -0.0451165 0.072506 -0.0504108 -0.0138746 -0.0802706 0.0540008 0.0883693 0.0409444 0.0261162 -0.1487541 -0.062602 -0.0425861 -0.0024022 0.0463909 -0.0204118 -0.0780814 -0.0341 0.0322192 0.0043258 -0.008701 0.0177493 0.0532607 0.0324096 -0.0130934 0.0917609 0.0057174 -0.0961116 -0.0177719 0.0944323 0.0087185 0.1681639 -0.0646781 -0.0074127 0.011487 -0.0539976 0.0571745 0.0291149 -0.0110118 0.0044252 -0.0208209 0.0366943 -0.0232011 -0.0497999 0.0200848 -0.1285381 211.1684936|24.4360833|135.3935505|1.3080287|2.4577036|107.2617867 0.000000006 0.000000074 0.000000093 0.000000017 -0.000000113 0.000000714 -0.000000025 0.000000089 -0.000000470 -0.000000003 0.000000050 0.000000747 -0.000000024 0.000000181 0.000001058 0.000000111 -0.000000589 0.000000815 -0.000000017 0.000000153 -0.000000513 0.000000002 -0.000000153 0.000000101 -0.000000081 0.000000575 0.000000774 0.000000033 -0.000000152 0.000001176 0.000000024 -0.000000084 -0.000000898 -0.000000102 0.000000641 -0.000000522 0.000000101 -0.000000680 0.000000089 0.000000004 -0.000000046 0.000000179 -0.000000012 -0.000000013 -0.000000061 0.000000078 -0.000000470 0.000000432 -0.000000028 0.000000109 0.000000314 -0.000000010 -0.000000028 -0.000000753 -0.000000100 0.000000595 0.000000350 0.000000071 -0.000000511 0.000000867 0.000000152 -0.000000929 0.000000199 0.000000002 0.000000078 -0.000000275 0.000000011 -0.000000205 -0.000000853 0.000000057 -0.000000340 -0.000001000 -0.000000081 0.000000439 -0.000000946 -0.000000154 0.000001033 0.000000068 -0.000000095 0.000000675 0.000000798 0.000000026 -0.000000187 -0.000000089 -0.000000078 0.000000582 -0.000000326 -0.000000002 -0.000000051 -0.000001256 0.000000118 -0.000000721 -0.000000813 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;23;5;6;9;10;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9883,.0497,.0425;1.6229,-1.2625,-.2523;1.4421,1.2054,.2687;3.1205,-1.0743,.0909;1.2149,-2.1071,.3291;1.504,-1.5309,-1.3177;2.9204,1.4678,.2719;3.6711,.2798,-.3709;3.2411,-1.1544,1.185;3.7032,-1.8966,-.3545;3.1831,2.4075,-.2417;3.2489,1.6055,1.3177;3.5746,.3485,-1.4689;4.7491,.3395,-.146;-.9574,-.0844,.0195;-1.4634,-1.1086,-1.0075;-2.3385,-.9951,.1715;-1.5137,1.3311,-.0578;-1.3412,-.947,1.2444;-.8342,-2.0017,-1.1006;-1.8375,-.7375,-1.9671;-3.5267,-.0647,.1675;-3.0013,1.2517,-.4431;-.9141,1.923,-.7611;-1.3627,1.8003,.9259;-1.6073,-.4178,2.1652;-.6851,-1.8124,1.4065;-4.3716,-.4856,-.3984;-3.8699,.0842,1.2024;-3.5748,2.1305,-.1131;-3.1007,1.2123,-1.5393; Gaussian 16 GINC-N7362 ZW519 J-TS-cyclohexyne-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;7;8;15;16;17;18;19;22;23;5;6;9;10;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9883,.0497,.0425;1.6229,-1.2625,-.2523;1.4421,1.2054,.2687;3.1205,-1.0743,.0909;1.2149,-2.1071,.3291;1.504,-1.5309,-1.3177;2.9204,1.4678,.2719;3.6711,.2798,-.3709;3.2411,-1.1544,1.185;3.7032,-1.8966,-.3545;3.1831,2.4075,-.2417;3.2489,1.6056,1.3177;3.5746,.3485,-1.4689;4.7491,.3395,-.146;-.9574,-.0844,.0195;-1.4634,-1.1086,-1.0074;-2.3385,-.9951,.1715;-1.5137,1.3311,-.0578;-1.3412,-.947,1.2444;-.8342,-2.0017,-1.1006;-1.8375,-.7375,-1.9671;-3.5267,-.0647,.1675;-3.0013,1.2517,-.4431;-.9141,1.923,-.7611;-1.3627,1.8003,.9259;-1.6073,-.4178,2.1652;-.6851,-1.8123,1.4065;-4.3716,-.4856,-.3984;-3.8699,.0842,1.2024;-3.5748,2.1305,-.1131;-3.1007,1.2123,-1.5393; J-TS-cyclohexyne-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 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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 3.6000000 1.0000000 1.0000000 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/9544756.1.houk_pod_xgold.q/Gau-25898.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 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 18 18 18 19 19 22 22 22 23 23 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 17 20 21 19 22 23 24 25 26 27 23 28 29 30 31 1.4871 1.262 1.9504 1.5479 1.1036 1.1051 1.5014 1.533 1.1037 1.1018 1.5452 1.1027 1.1048 1.1044 1.1029 1.5361 1.6613 1.5229 1.5466 1.4726 1.0965 1.0948 1.4657 1.5091 1.5387 1.0974 1.1003 1.0948 1.0979 1.5434 1.1005 1.1005 1.1 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 17 18 15 15 17 17 20 15 16 16 19 15 15 15 23 23 24 15 15 17 17 26 17 17 17 23 23 28 18 18 18 22 22 30 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 18 19 18 19 20 21 20 21 21 22 19 22 22 23 24 25 24 25 25 26 27 26 27 27 23 28 29 28 29 29 22 30 31 30 31 31 133.6402 111.2633 115.0747 105.167 114.4002 111.068 109.5086 110.3245 106.3989 120.961 112.8354 108.4608 109.3496 108.8733 110.3378 106.7838 110.0645 112.4913 108.455 110.2243 110.1933 105.2914 112.2917 108.8453 109.7181 108.8657 110.3922 106.5456 112.483 149.9914 107.5218 106.0548 117.7412 94.3522 102.1496 117.901 114.2539 118.2041 118.1522 118.2036 113.4332 108.4447 100.616 120.8812 121.1646 108.5347 109.5249 107.5124 113.3004 112.2428 105.5446 117.1837 114.0909 117.7783 119.2639 113.7092 105.0023 111.7172 109.0526 112.5925 111.2743 107.2113 105.9079 112.8141 109.7755 112.6531 109.4196 106.2688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 18 18 19 19 1 18 1 1 1 16 16 16 17 17 17 19 19 19 1 1 16 16 18 18 20 20 21 21 16 16 22 22 15 15 15 16 16 16 19 19 19 15 15 15 24 24 24 25 25 25 17 17 17 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 22 23 24 25 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 19 22 19 22 26 27 26 27 23 28 29 23 28 29 23 28 29 22 30 31 22 30 31 22 30 31 18 30 31 18 30 31 18 30 31 13.3777 133.5699 -105.968 -168.4502 -48.258 72.2041 0.1215 -177.9977 -33.3942 24.2914 -164.6137 68.4099 145.1454 -157.1689 13.926 -113.0505 -41.3225 79.3813 -164.5222 -164.698 -43.9942 72.1023 78.5177 -160.7784 -44.682 14.3451 137.6816 -106.2726 59.5996 -61.0101 -177.2404 -60.8685 178.5218 62.2916 -177.7515 61.6388 -54.5914 -42.8214 77.7766 -165.602 -167.4726 -46.8747 69.7467 76.7444 -162.6577 -46.0362 37.0274 -100.4125 162.888 25.4481 -72.3428 150.2174 171.3814 0.0661 165.4672 41.3053 -72.9027 37.2138 -86.9482 158.8439 -19.075 -143.2369 102.5551 -74.8413 160.9967 46.7887 94.8986 -41.5521 -150.2047 73.3446 -25.5572 -162.0079 63.3621 -160.1212 -153.6245 -17.1077 152.1854 -63.1165 15.8308 160.5289 18.5469 140.8812 -100.791 -45.0003 77.3341 -164.3381 82.7733 -154.8924 -36.5646 31.7129 155.3799 -86.3124 153.5964 -82.7365 35.5712 -86.9726 36.6945 155.0022 -30.4282 -154.1963 87.8339 -152.1933 84.0386 -33.9311 87.4126 -36.3555 -154.3253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01913 0.00117 0.00252 0.00330 0.00400 0.00613 0.00657 0.01026 0.01282 0.01723 0.01880 0.02450 0.02547 0.02732 0.02901 0.02996 0.03163 0.03370 0.03491 0.03677 0.03845 0.03863 0.03901 0.04000 0.04064 0.04353 0.04489 0.04879 0.05028 0.05436 0.05492 0.05589 0.05858 0.05883 0.06226 0.06296 0.06358 0.07014 0.07057 0.07103 0.07148 0.08221 0.08292 0.08459 0.09056 0.09511 0.10213 0.10858 0.11366 0.11617 0.13697 0.15242 0.17713 0.19890 0.20513 0.21164 0.22076 0.23798 0.24432 0.24797 0.26033 0.26631 0.26859 0.28641 0.29318 0.31310 0.31558 0.32026 0.32893 0.33052 0.33297 0.33472 0.33667 0.33740 0.33796 0.33917 0.34112 0.34230 0.34343 0.34369 0.34511 0.34739 0.35174 0.35262 0.35816 0.35929 0.77813 R3 R17 D66 D70 D51 1 -0.82803 0.20828 0.12151 0.11340 -0.11102 A31 D50 D71 D64 D65 Angle between quadratic step and forces= 70.67 degrees. 1 2 0.00000353 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 A68 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 2.81026 2.38490 3.68572 2.92514 2.08541 2.08826 2.83728 2.89698 2.08572 2.08206 2.92010 2.08380 2.08786 2.08696 2.08420 2.90274 3.13946 2.87792 2.92268 2.78283 2.07202 2.06879 2.76974 2.85182 2.90781 2.07387 2.07921 2.06895 2.07477 2.91653 2.07971 2.07955 2.07876 2.08136 2.33246 1.94191 2.00843 1.83551 1.99666 1.93850 1.91129 1.92553 1.85701 2.11117 1.96935 1.89300 1.90851 1.90020 1.92576 1.86373 1.92099 1.96334 1.89290 1.92378 1.92324 1.83768 1.95986 1.89971 1.91494 1.90007 1.92671 1.85957 1.96320 2.61784 1.87661 1.85101 2.05497 1.64676 1.78285 2.05776 1.99411 2.06305 2.06215 2.06304 1.97978 1.89272 1.75608 2.10978 2.11472 1.89429 1.91157 1.87644 1.97747 1.95901 1.84210 2.04524 1.99126 2.05562 2.08155 1.98460 1.83264 1.94983 1.90333 1.96511 1.94210 1.87119 1.84844 1.96898 1.91594 1.96617 1.90973 1.85474 0.23348 2.33123 -1.84949 -2.94001 -0.84226 1.26020 0.00212 -3.10665 -0.58284 0.42397 -2.87305 1.19398 2.53327 -2.74312 0.24305 -1.97310 -0.72121 1.38547 -2.87145 -2.87452 -0.76784 1.25842 1.37039 -2.80611 -0.77985 0.25037 2.40300 -1.85481 1.04021 -1.06483 -3.09343 -1.06236 3.11579 1.08719 -3.10235 1.07580 -0.95280 -0.74737 1.35746 -2.89030 -2.92295 -0.81812 1.21731 1.33944 -2.83891 -0.80348 0.64625 -1.75253 2.84293 0.44415 -1.26262 2.62179 2.99117 0.00115 2.88795 0.72091 -1.27239 0.64950 -1.51753 2.77235 -0.33292 -2.49996 1.78992 -1.30623 2.80992 0.81662 1.65629 -0.72522 -2.62157 1.28010 -0.44606 -2.82757 1.10588 -2.79464 -2.68125 -0.29859 2.65614 -1.10159 0.27630 2.80176 0.32370 2.45884 -1.75913 -0.78540 1.34973 -2.86824 1.44467 -2.70338 -0.63817 0.55349 2.71189 -1.50643 2.68076 -1.44402 0.62083 -1.51796 0.64044 2.70530 -0.53107 -2.69123 1.53299 -2.65627 1.46675 -0.59221 1.52564 -0.63452 -2.69348 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.81026 2.38490 3.68572 2.92514 2.08541 2.08826 2.83728 2.89698 2.08572 2.08206 2.92010 2.08380 2.08786 2.08696 2.08420 2.90274 3.13946 2.87792 2.92268 2.78283 2.07202 2.06879 2.76974 2.85182 2.90781 2.07387 2.07921 2.06895 2.07477 2.91653 2.07971 2.07955 2.07876 2.08136 2.33246 1.94191 2.00843 1.83551 1.99666 1.93850 1.91129 1.92553 1.85701 2.11117 1.96935 1.89300 1.90851 1.90020 1.92576 1.86373 1.92099 1.96334 1.89290 1.92378 1.92324 1.83768 1.95986 1.89971 1.91494 1.90007 1.92671 1.85957 1.96320 2.61784 1.87661 1.85100 2.05497 1.64676 1.78285 2.05776 1.99411 2.06305 2.06215 2.06304 1.97978 1.89272 1.75608 2.10978 2.11472 1.89429 1.91157 1.87644 1.97747 1.95901 1.84210 2.04524 1.99126 2.05562 2.08155 1.98460 1.83264 1.94983 1.90333 1.96511 1.94210 1.87119 1.84844 1.96898 1.91594 1.96617 1.90973 1.85474 0.23348 2.33123 -1.84949 -2.94001 -0.84226 1.26020 0.00212 -3.10665 -0.58283 0.42398 -2.87304 1.19398 2.53327 -2.74311 0.24306 -1.97310 -0.72121 1.38546 -2.87145 -2.87452 -0.76784 1.25842 1.37039 -2.80611 -0.77985 0.25037 2.40300 -1.85481 1.04021 -1.06483 -3.09343 -1.06235 3.11579 1.08719 -3.10235 1.07580 -0.95280 -0.74737 1.35746 -2.89030 -2.92295 -0.81812 1.21731 1.33944 -2.83891 -0.80348 0.64625 -1.75253 2.84293 0.44415 -1.26262 2.62179 2.99116 0.00115 2.88795 0.72091 -1.27239 0.64950 -1.51753 2.77235 -0.33292 -2.49996 1.78992 -1.30623 2.80992 0.81662 1.65629 -0.72522 -2.62157 1.28010 -0.44606 -2.82757 1.10588 -2.79464 -2.68125 -0.29859 2.65614 -1.10159 0.27630 2.80176 0.32370 2.45884 -1.75913 -0.78540 1.34974 -2.86824 1.44467 -2.70338 -0.63817 0.55349 2.71189 -1.50643 2.68076 -1.44402 0.62084 -1.51796 0.64044 2.70530 -0.53107 -2.69123 1.53299 -2.65627 1.46675 -0.59221 1.52564 -0.63452 -2.69349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.313165e-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 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 18 18 18 19 19 22 22 22 23 23 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 17 20 21 19 22 23 24 25 26 27 23 28 29 30 31 1.4871 1.262 1.9504 1.5479 1.1036 1.1051 1.5014 1.533 1.1037 1.1018 1.5452 1.1027 1.1048 1.1044 1.1029 1.5361 1.6613 1.5229 1.5466 1.4726 1.0965 1.0948 1.4657 1.5091 1.5387 1.0974 1.1003 1.0948 1.0979 1.5434 1.1005 1.1005 1.1 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 17 18 15 15 17 17 20 15 16 16 19 15 15 15 23 23 24 15 15 17 17 26 17 17 17 23 23 28 18 18 18 22 22 30 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 18 19 18 19 20 21 20 21 21 22 19 22 22 23 24 25 24 25 25 26 27 26 27 27 23 28 29 28 29 29 22 30 31 30 31 31 133.6402 111.2633 115.0747 105.167 114.4002 111.068 109.5086 110.3245 106.3989 120.961 112.8354 108.4608 109.3496 108.8733 110.3378 106.7838 110.0645 112.4913 108.455 110.2243 110.1933 105.2914 112.2917 108.8453 109.7181 108.8657 110.3922 106.5456 112.483 149.9914 107.5218 106.0548 117.7412 94.3522 102.1496 117.901 114.2539 118.2041 118.1522 118.2036 113.4332 108.4447 100.616 120.8812 121.1646 108.5347 109.5249 107.5124 113.3004 112.2428 105.5446 117.1837 114.0909 117.7783 119.2639 113.7092 105.0023 111.7172 109.0526 112.5925 111.2743 107.2113 105.9079 112.8141 109.7755 112.6531 109.4196 106.2688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 18 18 19 19 1 18 1 1 1 16 16 16 17 17 17 19 19 19 1 1 16 16 18 18 20 20 21 21 16 16 22 22 15 15 15 16 16 16 19 19 19 15 15 15 24 24 24 25 25 25 17 17 17 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 22 23 24 25 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 19 22 19 22 26 27 26 27 23 28 29 23 28 29 23 28 29 22 30 31 22 30 31 22 30 31 18 30 31 18 30 31 18 30 13.3777 133.5699 -105.968 -168.4502 -48.258 72.2041 0.1215 -177.9977 -33.3942 24.2914 -164.6137 68.4099 145.1454 -157.1689 13.926 -113.0505 -41.3225 79.3813 -164.5222 -164.698 -43.9942 72.1023 78.5177 -160.7784 -44.682 14.3451 137.6816 -106.2726 59.5996 -61.0101 -177.2404 -60.8685 178.5218 62.2916 -177.7515 61.6388 -54.5914 -42.8214 77.7766 -165.602 -167.4726 -46.8747 69.7467 76.7444 -162.6577 -46.0362 37.0274 -100.4125 162.888 25.4481 -72.3428 150.2174 171.3814 0.0661 165.4672 41.3053 -72.9027 37.2138 -86.9482 158.8439 -19.075 -143.2369 102.5551 -74.8413 160.9967 46.7887 94.8986 -41.5521 -150.2047 73.3446 -25.5572 -162.0079 63.3621 -160.1212 -153.6245 -17.1077 152.1854 -63.1165 15.8308 160.5289 18.5469 140.8812 -100.791 -45.0003 77.3341 -164.3381 82.7733 -154.8924 -36.5646 31.7129 155.3799 -86.3124 153.5964 -82.7365 35.5712 -86.9726 36.6945 155.0022 -30.4282 -154.1963 87.8339 -152.1933 84.0386 -33.9311 87.4126 -36.3555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 795.6587367633 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 -0.0248724687 0.000000 1.487126 0.000000 1.262032 2.528782 0.000000 2.410834 1.547915 2.836517 0.000000 2.187531 1.103552 3.320823 2.180545 0.000000 2.148069 1.105060 3.163470 2.192137 1.768493 0.000000 2.407618 3.068038 1.501425 2.556382 3.961286 3.677604 0.000000 2.724170 2.566714 2.496798 1.533017 3.495766 2.978466 1.545249 0.000000 2.798296 2.167076 3.105615 1.103717 2.397013 3.069649 2.795109 2.159396 0.000000 3.363956 2.177178 3.888838 1.101780 2.589069 2.428557 3.510537 2.176725 1.770427 0.000000 3.233814 3.987975 2.176445 3.498278 4.958010 4.414572 1.102698 2.186740 3.837517 4.336887 0.000000 3.026111 3.651691 2.127257 2.950165 4.347229 4.452779 1.104850 2.187955 2.763183 3.907366 1.754778 0.000000 3.010404 2.807973 2.881156 2.159519 3.851122 2.800409 2.170496 1.104373 3.068138 2.509756 2.428780 3.074339 0.000000 3.776707 3.514438 3.443593 2.169669 4.324645 3.924550 2.189039 1.102909 2.505527 2.477398 2.595831 2.448680 1.769119 0.000000 1.950401 2.849450 2.735531 4.196895 2.984241 3.152506 4.184511 4.659108 4.486699 5.014406 4.839615 4.715333 4.789688 5.724614 0.000000 2.907732 3.181081 3.927470 4.713798 3.155455 3.013330 5.243305 5.356850 5.190536 5.266989 5.877080 5.914319 5.264745 6.437004 1.536062 0.000000 3.489395 3.992970 4.375450 5.460193 3.726673 4.155665 5.807931 6.167225 5.673160 6.131187 6.499026 6.268706 6.281793 7.219199 1.661328 1.472612 0.000000 2.812815 4.074664 2.976388 5.223400 4.406383 4.345655 4.448407 5.299488 5.507305 6.141796 4.822075 4.964829 5.370948 6.341441 1.522931 2.618514 2.478775 0.000000 2.804381 3.335464 3.651245 4.610148 2.952438 3.873004 4.993821 5.407126 4.587336 5.376206 5.825049 5.252625 5.762405 6.378116 1.546614 2.260990 1.465685 2.629776 0.000000 2.972564 2.702423 4.164320 4.233086 2.500790 2.394948 5.293162 5.102438 4.748665 4.599497 6.026413 5.960873 5.009595 6.129088 2.223834 1.096467 2.212347 3.557635 2.620784 0.000000 3.555724 3.897475 4.419198 5.378687 4.057755 3.495235 5.702096 5.824684 5.991804 5.885825 6.170513 6.492425 5.542396 6.918097 2.268806 1.094755 2.211537 2.833673 3.256400 1.831788 0.000000 4.518183 5.303708 5.129563 6.723891 5.165292 5.446406 6.627577 7.226098 6.930088 7.476601 7.162514 7.072627 7.299106 8.291649 2.573695 2.593703 1.509116 2.459987 2.591324 3.551001 2.804028 0.000000 4.194910 5.266944 4.500248 6.570524 5.445557 5.367047 5.968593 6.743121 6.885315 7.407386 6.294708 6.503117 6.716390 7.809564 2.485336 2.873067 2.421819 1.538746 3.230852 3.963988 2.762986 1.543359 0.000000 2.788182 4.103974 2.669621 5.097804 4.686442 4.252785 3.997180 4.886267 5.524791 6.006126 4.158330 4.663971 4.809174 5.912515 2.154271 3.090786 3.378455 1.097446 3.527269 3.940135 3.063600 3.411610 2.215414 0.000000 3.061422 4.436551 2.941552 5.390744 4.718911 4.934425 4.345497 5.415929 5.476557 6.400756 4.732506 4.632329 5.676243 6.374764 2.130343 3.494255 3.055452 1.100273 2.765872 4.340658 3.877582 2.955771 2.204559 1.749908 0.000000 3.385517 4.122140 3.940888 5.204453 3.766909 4.800988 5.257439 5.897458 5.001056 6.061104 6.060077 5.328754 6.375444 6.805879 2.266682 3.250152 2.200603 2.830083 1.094843 3.711023 4.151009 2.792761 3.396135 3.810919 2.552642 0.000000 2.850955 2.894934 3.863453 4.093675 2.203973 3.506046 5.004619 5.149032 3.987090 4.729176 5.957117 5.212146 5.575133 6.047447 2.232420 2.632156 2.219670 3.565418 1.097923 2.518656 3.723478 3.558674 4.263131 4.324763 3.706967 1.835972 0.000000 5.404560 6.046377 6.091255 7.531099 5.862357 6.038228 7.578801 8.079041 7.804327 8.197239 8.091286 8.086420 8.061235 9.161457 3.463023 3.035868 2.172028 3.403583 3.477820 3.912143 2.990989 1.100534 2.213185 4.229351 4.004092 3.770614 4.313701 0.000000 4.994834 5.839533 5.508714 7.172383 5.605270 6.151229 6.992008 7.705794 7.218055 7.981130 7.564951 7.280464 7.913644 8.727590 3.148110 3.478095 2.138376 2.948691 2.731217 4.343970 3.853765 1.100451 2.196682 3.996656 3.050838 2.509588 3.712311 1.771688 0.000000 5.017571 6.208718 5.115779 7.425635 6.410463 6.375824 6.540315 7.482941 7.676763 8.321361 6.764891 6.991890 7.491867 8.514545 3.431417 3.968550 3.373213 2.211438 4.037727 5.055786 3.831604 2.213552 1.100035 2.746389 2.466189 3.944036 5.119131 2.749555 2.450475 0.000000 4.535795 5.485732 4.889347 6.825635 5.756183 5.364440 6.292788 6.934773 7.296685 7.573738 6.526781 6.973860 6.731289 8.020153 2.950441 2.889625 2.894878 2.174318 3.938013 3.957153 2.362306 2.173803 1.101410 2.427349 3.073060 4.314018 4.864290 2.408292 3.062901 1.761255 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;7;8;15;16;17;18;19;22;23;5;6;9;10;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9883,.0497,.0425;1.6229,-1.2625,-.2522;1.4421,1.2054,.2687;3.1205,-1.0743,.0909;1.2149,-2.1071,.3292;1.504,-1.5309,-1.3176;2.9204,1.4678,.2719;3.6711,.2798,-.3709;3.2411,-1.1544,1.1851;3.7032,-1.8966,-.3544;3.1831,2.4075,-.2416;3.2489,1.6055,1.3178;3.5746,.3485,-1.4689;4.7491,.3395,-.1459;-.9574,-.0844,.0195;-1.4634,-1.1086,-1.0074;-2.3385,-.9951,.1715;-1.5137,1.3311,-.0577;-1.3412,-.9471,1.2445;-.8342,-2.0017,-1.1006;-1.8375,-.7375,-1.967;-3.5267,-.0647,.1675;-3.0013,1.2517,-.4431;-.9141,1.923,-.761;-1.3627,1.8003,.926;-1.6073,-.4179,2.1652;-.6851,-1.8124,1.4065;-4.3716,-.4856,-.3983;-3.8699,.0842,1.2025;-3.5748,2.1305,-.113;-3.1007,1.2123,-1.5393; 1.9480088 0.4713024 0.4190398 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= 284 284 284 284 284 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -505.488773193244 -505.488773193 1 0.0000 4.993346850039e+02 -2.758607170331e+03 9.581498478389e+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. 9344 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643416. 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= 2.40D+02 7.85D+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= 2.93D+01 5.62D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 7.01D-01 7.84D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 6.36D-03 5.83D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 3.75D-05 4.20D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 2.17D-07 3.44D-05. 82 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.06D-09 2.90D-06. 16 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 9.05D-12 8.38D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 6.87D-14 3.68D-08. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.05D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 663 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.27 Bohr**3. 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