Gaussian 16 GINC-N7637 ZW519 E-TS-housan-benzyne-fo_tight_redo ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 39 39 214 (5D, 7F) def2SVP 63 63 63 C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;20;3;4;6;7;8;11;12;13;18;21;22;23/rA:23nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8166,1.0203,-.6187;-1.2602,-.4004,-.4493;-1.14,1.7357,-.1027;-1.8939,1.3022,-1.6767;-1.5921,-.9488,.9472;-1.3003,-.2687,1.7574;-1.2916,-1.9875,1.1017;-1.1033,-1.0748,-1.2929;-2.8099,-.7109,.2077;-3.1827,.7403,.0401;-3.3772,1.275,.9832;-4.0375,.8852,-.632;-3.3859,-1.5379,-.2131;.6703,-.1061,-.165;1.4535,-1.2314,-.3623;1.0186,1.0972,.1638;2.8209,-.9829,-.1952;1.0739,-2.2198,-.6377;2.3853,1.3661,.3205;3.2785,.3008,.1434;3.5372,-1.7963,-.3365;2.7734,2.3562,.5839;4.3521,.466,.2722; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9697238.1.houk_pod_gold.q/Gau-30478.inp" -scrdir="/work/9697238.1.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 E-TS-housan-benzyne-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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 12 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 0 0 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 (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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 17 17 19 19 20 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 20 22 23 1.5351 1.1116 1.0976 1.5424 1.5366 1.0914 1.7116 1.9733 1.0974 1.0923 1.4444 1.5076 1.0921 1.1015 1.097 1.3852 1.2951 1.3999 1.0939 1.4016 1.4043 1.093 1.4014 1.0956 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 15 15 20 16 16 20 17 17 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 17 17 17 19 19 19 20 20 20 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 21 21 20 22 22 19 23 23 108.8883 111.6909 96.0784 108.9682 117.2344 113.3243 110.6288 122.5923 83.2272 103.4409 120.8609 97.6803 108.3435 93.6102 149.0338 113.0986 114.1165 114.3125 120.0052 117.4572 90.381 117.8379 115.0885 121.1412 123.7491 90.1819 115.7176 113.8627 114.5663 112.8311 108.8379 114.2923 115.9942 129.7107 113.0227 125.0102 121.9591 117.9598 120.6183 119.5168 119.8637 117.4854 123.0673 119.4427 121.1782 119.0893 119.7324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 15 14 14 18 18 14 14 15 15 21 21 16 16 22 22 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 17 17 17 17 19 19 20 20 20 20 20 20 20 20 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 19 20 21 20 21 20 22 19 23 19 23 17 23 17 23 78.6182 -128.3547 124.1737 -25.079 -160.9962 -7.9691 -115.4407 95.3066 -42.9052 110.1219 2.6504 -146.6024 -2.9883 114.5918 -118.1827 -117.8831 -0.303 126.9225 113.7991 -128.6208 -1.3953 -51.6676 175.3844 154.7668 21.8188 55.8731 -77.0749 -2.6963 126.4861 -124.8441 4.3382 102.1968 -128.6209 -162.4939 16.9635 84.069 -96.4737 -37.7432 141.7142 98.1471 -82.3955 32.5969 -149.0194 179.301 -2.3153 2.6649 -115.9277 118.7863 56.5244 -62.0683 172.6457 -121.8118 119.5955 -5.6905 178.097 -0.8792 -1.269 179.7548 -177.3516 2.0055 0.2362 -179.3718 179.2478 -0.3601 -1.6192 179.1686 -0.1251 179.7283 179.4814 -0.6651 0.7971 -179.0554 -179.961 0.1864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 225 A 214 A 359 225 555.7559771522 23 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 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02327 0.00139 0.00268 0.00982 0.01010 0.01285 0.01548 0.01674 0.01852 0.02075 0.02180 0.02220 0.02465 0.02620 0.02725 0.03116 0.03255 0.03545 0.03677 0.03959 0.04027 0.04249 0.04488 0.04657 0.04868 0.05113 0.05495 0.06283 0.07549 0.08623 0.10577 0.10768 0.11465 0.11945 0.12272 0.12892 0.14230 0.16135 0.19259 0.19999 0.21422 0.24156 0.25007 0.29577 0.30261 0.31451 0.32305 0.33970 0.34875 0.34963 0.35067 0.35314 0.35861 0.36066 0.36328 0.36337 0.36404 0.36464 0.42292 0.42567 0.49368 0.51481 0.67033 5.013350846e-16 0.00000000e+00 Linear search 1 2 0.00000111 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 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 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 2.90100 2.10070 2.07418 2.91463 2.90371 2.06247 3.23450 3.72904 2.07387 2.06406 2.72953 2.84901 2.06384 2.08158 2.07298 2.61765 2.44735 2.64535 2.06724 2.64870 2.65377 2.06544 2.64821 2.07034 2.06714 1.90045 1.94939 1.67688 1.90186 2.04608 1.97791 1.93081 2.13965 1.45259 1.80536 2.10945 1.70481 1.89097 1.63382 2.60109 1.97392 1.99172 1.99513 2.09451 2.05001 1.57745 2.05669 2.00869 2.11430 2.15982 1.57397 2.01966 1.98727 1.99957 1.96926 1.89958 1.99480 2.02450 2.26384 1.97263 2.18183 2.12858 2.05883 2.10519 2.08596 2.09201 2.05048 2.14794 2.08468 2.11496 2.07850 2.08972 1.37201 -2.24029 2.16713 -0.43778 -2.81003 -0.13916 -2.01492 1.66335 -0.74892 1.92196 0.04620 -2.55872 -0.05209 2.00008 -2.06259 -2.05735 -0.00518 2.21532 1.98627 -2.24474 -0.02424 -0.90176 3.06106 2.70116 0.38079 0.97513 -1.34523 -0.04700 2.20766 -2.17890 0.07577 1.78369 -2.24484 -2.83564 0.29646 1.46774 -1.68335 -0.65831 2.47378 1.71345 -1.43764 0.56889 -2.60088 3.12939 -0.04038 0.04645 -2.02339 2.07314 0.98647 -1.08337 3.01317 -2.12611 2.08723 -0.09942 3.10834 -0.01539 -0.02216 3.13730 -3.09534 0.03501 0.00413 -3.13062 3.12848 -0.00627 -0.02825 3.12709 -0.00218 3.13685 3.13254 -0.01161 0.01390 -3.12512 -3.14092 0.00324 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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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2.26384 1.97263 2.18183 2.12858 2.05883 2.10519 2.08596 2.09201 2.05048 2.14794 2.08468 2.11496 2.07850 2.08972 1.37201 -2.24029 2.16713 -0.43778 -2.81003 -0.13916 -2.01492 1.66335 -0.74892 1.92196 0.04620 -2.55872 -0.05209 2.00008 -2.06259 -2.05736 -0.00518 2.21532 1.98627 -2.24474 -0.02424 -0.90176 3.06106 2.70116 0.38079 0.97513 -1.34523 -0.04700 2.20766 -2.17890 0.07577 1.78369 -2.24484 -2.83564 0.29646 1.46774 -1.68335 -0.65832 2.47378 1.71345 -1.43764 0.56890 -2.60088 3.12939 -0.04038 0.04645 -2.02339 2.07314 0.98647 -1.08337 3.01317 -2.12611 2.08723 -0.09942 3.10834 -0.01539 -0.02216 3.13730 -3.09534 0.03501 0.00413 -3.13062 3.12848 -0.00627 -0.02825 3.12709 -0.00218 3.13685 3.13254 -0.01161 0.01390 -3.12512 -3.14092 0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000005 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.677646e-14 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 17 17 19 19 20 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 20 22 23 1.5351 1.1116 1.0976 1.5424 1.5366 1.0914 1.7116 1.9733 1.0974 1.0923 1.4444 1.5076 1.0921 1.1015 1.097 1.3852 1.2951 1.3999 1.0939 1.4016 1.4043 1.093 1.4014 1.0956 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 15 15 20 16 16 20 17 17 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 17 17 17 19 19 19 20 20 20 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 21 21 20 22 22 19 23 23 108.888 111.6921 96.0782 108.9684 117.232 113.326 110.6275 122.593 83.2275 103.4398 120.8627 97.6781 108.3447 93.6111 149.0317 113.0971 114.1171 114.3125 120.0064 117.4569 90.3811 117.8394 115.0895 121.1406 123.7487 90.182 115.7181 113.8624 114.5668 112.8302 108.8378 114.2937 115.9953 129.7083 113.0234 125.0099 121.9586 117.9625 120.6185 119.5167 119.8636 117.4841 123.0681 119.4432 121.1782 119.0894 119.7322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 15 14 14 18 18 14 14 15 15 21 21 16 16 22 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 17 17 17 17 19 19 20 20 20 20 20 20 20 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 19 20 21 20 21 20 22 19 23 19 23 17 23 17 78.6106 -128.3594 124.1674 -25.0831 -161.003 -7.9731 -115.4463 95.3032 -42.9098 110.1201 2.6469 -146.6036 -2.9844 114.5964 -118.1779 -117.8778 -0.2969 126.9288 113.8048 -128.6144 -1.3887 -51.667 175.3859 154.7648 21.8178 55.871 -77.076 -2.6927 126.4898 -124.8415 4.3411 102.1978 -128.6196 -162.4701 16.9858 84.0952 -96.4489 -37.7186 141.7372 98.1735 -82.3707 32.5953 -149.0194 179.3011 -2.3136 2.6614 -115.932 118.7824 56.5208 -62.0726 172.6417 -121.8171 119.5895 -5.6961 178.0946 -0.8818 -1.2696 179.7539 -177.3496 2.0056 0.2367 -179.3713 179.2485 -0.3594 -1.6188 179.169 -0.1251 179.7284 179.4816 -0.665 0.7965 -179.056 -179.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0143371942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 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AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;20;3;4;6;7;8;11;12;13;18;21;22;23/rA:23nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8165,1.0202,-.6188;-1.2602,-.4005,-.4492;-1.14,1.7356,-.1028;-1.8938,1.302,-1.6768;-1.5921,-.9487,.9473;-1.3002,-.2683,1.7575;-1.2916,-1.9873,1.1021;-1.1033,-1.0751,-1.2927;-2.8099,-.7108,.2078;-3.1828,.7403,.0399;-3.3773,1.2752,.983;-4.0375,.8851,-.6322;-3.3859,-1.5379,-.2128;.6703,-.1061,-.1649;1.4535,-1.2314,-.3626;1.0186,1.097,.1642;2.821,-.9829,-.1955;1.074,-2.2197,-.6381;2.3852,1.366,.3209;3.2784,.3008,.1434;3.5373,-1.7962,-.3371;2.7733,2.356,.5844;4.3521,.466,.2722; 0.000000 1.535142 0.000000 1.111641 2.167320 0.000000 1.097609 2.192489 1.798249 0.000000 2.525816 1.536578 2.917633 3.470284 0.000000 2.752043 2.210994 2.738996 3.822663 1.097442 0.000000 3.504616 2.219377 3.915985 4.347963 1.092254 1.839682 0.000000 2.313630 1.091411 3.052382 2.534316 2.296265 3.161217 2.569627 0.000000 2.160229 1.711623 2.978241 2.905647 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2.775617 0.000000 4.341983 2.965433 4.564334 4.721156 3.352281 3.896660 2.946008 2.545520 4.251737 5.228921 5.886996 5.980603 4.531769 2.203231 1.093938 3.412863 2.185730 0.000000 4.319415 4.123367 3.569801 4.722795 4.644278 4.279859 5.037263 4.553271 5.595962 5.610046 5.801087 6.510834 6.482507 2.311734 2.842790 1.401634 2.444093 3.936489 0.000000 5.201671 4.630560 4.652107 5.573827 5.092180 4.888103 5.200055 4.812026 6.172148 6.476954 6.778847 7.380116 6.922530 2.657698 2.436018 2.396124 1.404314 3.438521 1.401374 0.000000 6.055985 4.997626 5.865636 6.394559 5.355292 5.488449 5.042472 4.792584 6.462328 7.192696 7.680311 8.040768 6.929144 3.332543 2.159128 3.868577 1.092985 2.517487 3.429174 2.166859 0.000000 4.929363 4.993532 4.021332 5.292043 5.487212 4.985641 5.971267 5.506738 6.381135 6.195257 6.257457 7.073227 7.330311 3.323610 3.938049 2.200140 3.429128 5.031847 1.095575 2.161835 4.321300 0.000000 6.257245 5.724396 5.649421 6.596100 6.147452 5.890181 6.209621 5.880944 7.258306 7.543416 7.804039 8.448609 8.007961 3.751578 3.418462 3.394447 2.159249 4.334442 2.163549 1.093883 2.480407 2.482429 0.000000 C11H12 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;20;3;4;6;7;8;11;12;13;18;21;22;23/rA:23nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8166,1.0202,-.6189;-1.2602,-.4005,-.4492;-1.14,1.7356,-.1028;-1.8938,1.302,-1.6769;-1.5921,-.9487,.9473;-1.3002,-.2683,1.7574;-1.2916,-1.9873,1.1021;-1.1033,-1.0751,-1.2928;-2.8099,-.7108,.2078;-3.1828,.7403,.0399;-3.3773,1.2752,.9829;-4.0375,.885,-.6323;-3.3859,-1.5379,-.2128;.6703,-.1061,-.1649;1.4535,-1.2314,-.3626;1.0186,1.0971,.1642;2.821,-.9828,-.1955;1.0741,-2.2197,-.6382;2.3852,1.366,.3209;3.2784,.3009,.1434;3.5373,-1.7961,-.3371;2.7732,2.3561,.5844;4.3521,.4661,.2721; 3.0046802 0.6611067 0.5841048 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= 224 224 224 224 224 MxSgAt= 23 MxSgA2= 23. 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= 224 224 224 224 224 MxSgAt= 23 MxSgA2= 23. 1 -0.0000 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6897 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130409. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.21D+02 6.19D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 2.92D+01 6.55D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 5.43D-01 6.27D-02. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 4.28D-03 6.32D-03. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 3.83D-05 5.36D-04. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 2.16D-07 3.64D-05. 61 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 1.05D-09 1.95D-06. 20 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 4.67D-12 2.06D-07. 3 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 2.78D-14 3.30D-08. 1 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 2.77D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 499 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.421 13.108 117.616 0.905 6.338 72.722 192.247 24.752 158.678 2.702 12.850 90.366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H C H H H C C H H H C C C C H C C H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 13 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 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00002 0.00015 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00005 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.000000500 -0.000009346 0.000004953 0.000001508 0.000004825 0.000001882 -0.000001308 0.000003273 -0.000009892 -0.000001300 0.000000336 0.000001047 -0.000000225 0.000000423 0.000000937 -0.000000441 -0.000000676 0.000004548 0.000002332 -0.000001087 -0.000001415 -0.000000312 0.000001006 0.000000356 -0.000000620 -0.000000247 -0.000000183 0.000001206 -0.000000251 0.000001130 0.000000162 0.000009892 0.000002205 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -425.584660558519 -425.637057055254 -0.052396496735 -425.705554447536 -0.068497392282 -425.717218078732 -0.011663631196 -425.719978175750 -0.002760097019 -425.722685071654 -0.002706895903 -425.723958159191 -0.001273087537 -425.724917294672 -0.000959135481 -425.725876874580 -0.000959579907 -425.726359470811 -0.000482596231 -425.726682441825 -0.000322971014 -425.726908207579 -0.000225765754 -425.726996386133 -0.000088178554 -425.727037195562 -0.000040809429 -425.727042622353 -0.000005426792 -425.727043188523 -0.000000566170 -425.727043368871 -0.000000180348 -425.727043460028 -0.000000091157 -425.727043473983 -0.000000013955 -425.727043477385 -0.000000003402 -425.727043477944 -0.000000000560 -425.727043477983 -0.000000000039 -425.727043478005 -0.000000000022 -425.727043478002 0.000000000003 -425.727043478 24 0.0000 4.207493330786e+02 -2.095261599682e+03 6.930433890970e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118402 LenY= 3221067336 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6897 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130409. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.21D+02 6.19D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 2.92D+01 6.55D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 5.43D-01 6.27D-02. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 4.28D-03 6.32D-03. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 3.83D-05 5.36D-04. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 2.16D-07 3.64D-05. 61 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 1.05D-09 1.95D-06. 19 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 4.59D-12 1.33D-07. 3 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 2.26D-14 1.93D-08. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 3.16D-16 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 500 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.421 13.107 117.610 0.904 6.347 72.727 192.246 24.749 158.668 2.702 12.865 90.373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H C H H H C C H H H C C C C H C C H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 13 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 -0.00007 0.00010 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00006 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00006 0.00000 -0.00003 0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 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0.494078e+01 0.693796 1.597524 2 0.290981e+01 0.463865 1.068088 3 0.240023e+01 0.380254 0.875566 4 0.176061e+01 0.245662 0.565658 5 0.153050e+01 0.184832 0.425592 6 0.133926e+01 0.126864 0.292116 7 0.121866e+01 0.085881 0.197749 8 0.115849e+01 0.063893 0.147120 9 0.111684e+01 0.047992 0.110506 10 0.109347e+01 0.038808 0.089359 11 0.107227e+01 0.030305 0.069781 0.100000e+01 0.000000 0.000000 0.679864e+08 7.832422 18.034819 0.805727e+06 5.906188 13.599500 do ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2895 -2.4354 -0.3547 4.1082 -58.6629 -64.2143 -67.4022 0.3674 1.3069 0.8622 4.7636 -0.7879 -3.9757 0.3674 1.3069 0.8622 -9.5185 -13.6335 -0.6274 -3.2107 -2.8713 -2.9098 -11.4227 -0.7176 -1.0858 2.1578 -1977.4402 -457.4263 -175.4774 2.0959 28.8137 5.6320 4.4439 2.4268 -2.8588 -402.4761 -397.2886 -108.3546 12.1111 1.6609 -4.0526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -425.7270435 0. 0. 0. 5.577E-9 4.39E-7 0.1938796 0.2033191 -425.5237244 -425.5227802 -425.5685135 C01 [X(C11H12)] -1.294182 -0.9581321 -0.1395531 0.1738619 0.0839819 0.0112709 0.2003457 0.1170454 -0.0777818 0.1578295 0.0140992 0.0378637 -1.8257978 -0.4175257 0.0843213 -0.537352 -0.2478804 0.0677922 0.482807 0.2146119 -0.1249206 0.0511536 -0.1011146 0.0333243 0.0561639 0.0297941 0.005787 -0.0383918 -0.039067 0.0183196 0.0431799 0.0158254 -0.0015489 0.0199576 0.0439038 0.0451474 -0.01249 0.0629452 -0.0751763 0.7053825 0.2257476 -0.1205202 0.2924407 0.0350935 0.0034007 -0.266413 -0.1365634 0.1172108 0.0442392 -0.0081388 -0.0329379 -0.0698691 0.0037882 -0.0692977 0.0844092 0.0315811 -0.0052869 0.078336 0.0495983 -0.0221434 0.0395342 -0.0101424 0.0316772 0.0050169 0.0127648 0.0576318 0.2362407 0.0560718 -0.0004469 0.0385443 -0.034365 -0.0040748 0.0668417 0.0196406 0.002281 -0.3057481 -0.1608627 0.1257161 -0.2591021 0.1212103 -0.0219378 -0.6557518 -0.1839236 0.0774726 0.1617615 -0.0500639 0.0045987 -0.1478586 0.0378464 0.063988 -0.0313593 0.088353 0.1399684 0.0046029 0.0029962 0.0100108 0.1362275 0.0157656 -0.0529741 0.0938876 -0.0954943 -0.0759392 -0.0849407 0.039119 -0.0530771 0.0363317 0.0583554 0.0038956 -0.1110829 0.018123 0.0082209 -0.1108134 -0.0462687 -0.0182526 -0.0060792 -0.0135825 -0.0238782 0.1335056 0.0112947 0.0793071 1.3472572 0.0724933 -0.1079019 1.4375922 0.4928911 -0.0053044 0.357528 0.0731733 -0.0298225 -0.165987 0.0542628 0.0443844 -0.234489 0.1850287 0.081085 0.0194647 0.0852895 -0.0832198 -0.267797 0.2863684 0.0328185 -1.6897431 -1.1453576 -0.0347153 -0.3372945 -0.2258834 -0.211709 -0.0814757 -0.0646966 -0.0052463 0.1075324 0.0008317 0.0191255 0.0147798 0.0386565 -0.1464578 0.03472 -0.1067151 -0.0334158 -0.0199315 -0.0734538 -0.0515237 -0.0203704 -0.0574587 0.0885175 0.2704176 0.1107639 0.0509882 0.7115548 0.523261 0.0934564 0.1090975 0.1572109 -0.0795741 -0.0690902 -0.0154122 0.0293059 -0.0790681 -0.1099502 0.0174629 -0.0083029 0.0103555 -0.1028046 -0.0462381 0.0914938 0.0140704 0.0789021 -0.0119065 -0.029031 -0.0062995 -0.0297862 0.123633 -0.0170126 -0.0722963 -0.0214047 -0.1381799 -0.1064588 -0.0477816 -0.0391649 -0.0593795 0.0696839 -0.1762524 -0.0456279 -0.0239139 0.0265456 0.0882821 -0.0145175 0.0017534 -0.0105431 0.1148004 191.4210974|13.105754|117.6101485|0.904319|6.3470105|72.7270603 -0.000000175 -0.000000014 0.000000364 0.000000097 -0.000000002 -0.000000185 -0.000000289 -0.000000110 0.000000690 -0.000000159 0.000000400 0.000000483 0.000000129 -0.000000615 -0.000000429 -0.000000023 -0.000000913 -0.000000143 0.000000281 -0.000000627 -0.000000840 0.000000220 0.000000383 -0.000000447 0.000000078 -0.000000526 -0.000000374 -0.000000124 -0.000000533 0.000000190 -0.000000256 -0.000000937 0.000000412 -0.000000125 -0.000000382 0.000000237 0.000000266 -0.000000442 -0.000000725 -0.000000006 0.000000232 0.000000003 0.000000207 0.000000428 -0.000000431 -0.000000194 0.000000107 0.000000502 0.000000180 0.000000594 -0.000000270 0.000000386 0.000000465 -0.000000844 -0.000000236 0.000000300 0.000000666 -0.000000042 0.000000518 0.000000264 0.000000304 0.000000764 -0.000000577 -0.000000419 0.000000263 0.000001080 -0.000000099 0.000000647 0.000000372 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;20;3;4;6;7;8;11;12;13;18;21;22;23/rA:23nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8165,1.0202,-.6188;-1.2602,-.4005,-.4492;-1.14,1.7356,-.1028;-1.8938,1.302,-1.6768;-1.5921,-.9487,.9473;-1.3002,-.2683,1.7575;-1.2916,-1.9873,1.1021;-1.1033,-1.0751,-1.2927;-2.8099,-.7108,.2078;-3.1828,.7403,.0399;-3.3773,1.2752,.983;-4.0375,.8851,-.6322;-3.3859,-1.5379,-.2128;.6702,-.1061,-.1649;1.4535,-1.2314,-.3626;1.0186,1.097,.1642;2.821,-.9829,-.1955;1.074,-2.2197,-.6382;2.3852,1.366,.3209;3.2784,.3008,.1434;3.5373,-1.7962,-.3371;2.7733,2.356,.5844;4.3521,.466,.2722; Gaussian 16 GINC-N7637 ZW519 E-TS-housan-benzyne-fo_tight_redo ES64L-G16RevC.02 63 C1[X(C11H12)] 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;20;3;4;6;7;8;11;12;13;18;21;22;23/rA:23nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8165,1.0202,-.6188;-1.2602,-.4005,-.4492;-1.14,1.7356,-.1028;-1.8938,1.302,-1.6768;-1.5921,-.9487,.9473;-1.3002,-.2683,1.7575;-1.2916,-1.9873,1.1021;-1.1033,-1.0751,-1.2927;-2.8099,-.7108,.2078;-3.1828,.7403,.0399;-3.3773,1.2752,.983;-4.0375,.8851,-.6322;-3.3859,-1.5379,-.2128;.6703,-.1061,-.1649;1.4535,-1.2314,-.3626;1.0186,1.097,.1642;2.821,-.9829,-.1955;1.074,-2.2197,-.6381;2.3852,1.366,.3209;3.2784,.3008,.1434;3.5373,-1.7962,-.3371;2.7733,2.356,.5844;4.3521,.466,.2722; E-TS-housan-benzyne-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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 12 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 0 0 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9697238.1.houk_pod_gold.q/Gau-30479.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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 17 17 19 19 20 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 20 22 23 1.5351 1.1116 1.0976 1.5424 1.5366 1.0914 1.7116 1.9733 1.0974 1.0923 1.4444 1.5076 1.0921 1.1015 1.097 1.3852 1.2951 1.3999 1.0939 1.4016 1.4043 1.093 1.4014 1.0956 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 15 15 20 16 16 20 17 17 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 17 17 17 19 19 19 20 20 20 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 21 21 20 22 22 19 23 23 108.888 111.6921 96.0782 108.9684 117.232 113.326 110.6275 122.593 83.2275 103.4398 120.8627 97.6781 108.3447 93.6111 149.0317 113.0971 114.1171 114.3125 120.0064 117.4569 90.3811 117.8394 115.0895 121.1406 123.7487 90.182 115.7181 113.8624 114.5668 112.8302 108.8378 114.2937 115.9953 129.7083 113.0234 125.0099 121.9586 117.9625 120.6185 119.5167 119.8636 117.4841 123.0681 119.4432 121.1782 119.0894 119.7322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 15 14 14 18 18 14 14 15 15 21 21 16 16 22 22 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 17 17 17 17 19 19 20 20 20 20 20 20 20 20 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 19 20 21 20 21 20 22 19 23 19 23 17 23 17 23 78.6106 -128.3594 124.1674 -25.0831 -161.003 -7.9731 -115.4463 95.3032 -42.9098 110.1201 2.6469 -146.6036 -2.9844 114.5964 -118.1779 -117.8778 -0.2969 126.9288 113.8048 -128.6144 -1.3887 -51.667 175.3859 154.7648 21.8178 55.871 -77.076 -2.6927 126.4898 -124.8415 4.3411 102.1978 -128.6196 -162.4701 16.9858 84.0952 -96.4489 -37.7186 141.7372 98.1735 -82.3707 32.5953 -149.0194 179.3011 -2.3136 2.6614 -115.932 118.7824 56.5208 -62.0726 172.6417 -121.8171 119.5895 -5.6961 178.0946 -0.8818 -1.2696 179.7539 -177.3496 2.0056 0.2367 -179.3713 179.2485 -0.3594 -1.6188 179.169 -0.1251 179.7284 179.4816 -0.665 0.7965 -179.056 -179.9616 0.1858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02327 0.00139 0.00268 0.00982 0.01010 0.01285 0.01548 0.01674 0.01852 0.02075 0.02180 0.02220 0.02465 0.02620 0.02725 0.03116 0.03255 0.03545 0.03677 0.03959 0.04027 0.04249 0.04488 0.04657 0.04868 0.05113 0.05495 0.06283 0.07549 0.08623 0.10577 0.10768 0.11465 0.11945 0.12272 0.12892 0.14230 0.16135 0.19259 0.19999 0.21422 0.24156 0.25007 0.29577 0.30261 0.31451 0.32305 0.33970 0.34875 0.34963 0.35067 0.35314 0.35861 0.36066 0.36328 0.36337 0.36404 0.36464 0.42292 0.42567 0.49368 0.51481 0.67033 R8 R7 D25 D6 D22 1 -0.72878 0.28406 0.18860 -0.18418 -0.17002 D10 D2 D1 D9 D24 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000117 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 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 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 2.90100 2.10070 2.07418 2.91463 2.90371 2.06247 3.23450 3.72904 2.07387 2.06406 2.72953 2.84901 2.06384 2.08158 2.07298 2.61765 2.44735 2.64535 2.06724 2.64870 2.65377 2.06544 2.64821 2.07034 2.06714 1.90045 1.94939 1.67688 1.90186 2.04608 1.97791 1.93081 2.13965 1.45259 1.80536 2.10945 1.70481 1.89097 1.63382 2.60109 1.97392 1.99172 1.99513 2.09451 2.05001 1.57745 2.05669 2.00869 2.11430 2.15982 1.57397 2.01966 1.98727 1.99957 1.96926 1.89958 1.99480 2.02450 2.26384 1.97263 2.18183 2.12858 2.05883 2.10519 2.08596 2.09201 2.05048 2.14794 2.08468 2.11496 2.07850 2.08972 1.37201 -2.24029 2.16713 -0.43778 -2.81003 -0.13916 -2.01492 1.66335 -0.74892 1.92196 0.04620 -2.55872 -0.05209 2.00008 -2.06259 -2.05735 -0.00518 2.21532 1.98627 -2.24474 -0.02424 -0.90176 3.06106 2.70116 0.38079 0.97513 -1.34523 -0.04700 2.20766 -2.17890 0.07577 1.78369 -2.24484 -2.83564 0.29646 1.46774 -1.68335 -0.65831 2.47378 1.71345 -1.43764 0.56889 -2.60088 3.12939 -0.04038 0.04645 -2.02339 2.07314 0.98647 -1.08337 3.01317 -2.12611 2.08723 -0.09942 3.10834 -0.01539 -0.02216 3.13730 -3.09534 0.03501 0.00413 -3.13062 3.12848 -0.00627 -0.02825 3.12709 -0.00218 3.13685 3.13254 -0.01161 0.01390 -3.12512 -3.14092 0.00324 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90100 2.10070 2.07418 2.91463 2.90371 2.06247 3.23450 3.72904 2.07387 2.06406 2.72953 2.84901 2.06384 2.08158 2.07298 2.61765 2.44735 2.64535 2.06724 2.64870 2.65377 2.06544 2.64821 2.07034 2.06714 1.90045 1.94939 1.67688 1.90186 2.04608 1.97791 1.93081 2.13965 1.45259 1.80536 2.10945 1.70481 1.89097 1.63382 2.60109 1.97392 1.99172 1.99513 2.09451 2.05001 1.57745 2.05669 2.00869 2.11430 2.15982 1.57397 2.01966 1.98727 1.99957 1.96926 1.89958 1.99480 2.02450 2.26384 1.97263 2.18183 2.12858 2.05883 2.10519 2.08596 2.09201 2.05048 2.14794 2.08468 2.11496 2.07850 2.08972 1.37202 -2.24029 2.16713 -0.43778 -2.81003 -0.13916 -2.01492 1.66335 -0.74892 1.92196 0.04620 -2.55872 -0.05209 2.00008 -2.06259 -2.05736 -0.00518 2.21532 1.98627 -2.24474 -0.02424 -0.90176 3.06106 2.70116 0.38079 0.97513 -1.34523 -0.04700 2.20766 -2.17890 0.07577 1.78369 -2.24484 -2.83564 0.29646 1.46774 -1.68335 -0.65832 2.47378 1.71345 -1.43764 0.56890 -2.60088 3.12939 -0.04038 0.04645 -2.02339 2.07314 0.98647 -1.08337 3.01317 -2.12611 2.08723 -0.09942 3.10834 -0.01539 -0.02216 3.13730 -3.09534 0.03501 0.00413 -3.13062 3.12848 -0.00627 -0.02825 3.12709 -0.00218 3.13685 3.13254 -0.01161 0.01390 -3.12512 -3.14092 0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.901163e-14 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 17 17 19 19 20 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 20 22 23 1.5351 1.1116 1.0976 1.5424 1.5366 1.0914 1.7116 1.9733 1.0974 1.0923 1.4444 1.5076 1.0921 1.1015 1.097 1.3852 1.2951 1.3999 1.0939 1.4016 1.4043 1.093 1.4014 1.0956 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 15 15 20 16 16 20 17 17 19 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 17 17 17 19 19 19 20 20 20 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 21 21 20 22 22 19 23 23 108.888 111.6921 96.0782 108.9684 117.232 113.326 110.6275 122.593 83.2275 103.4398 120.8627 97.6781 108.3447 93.6111 149.0317 113.0971 114.1171 114.3125 120.0064 117.4569 90.3811 117.8394 115.0895 121.1406 123.7487 90.182 115.7181 113.8624 114.5668 112.8302 108.8378 114.2937 115.9953 129.7083 113.0234 125.0099 121.9586 117.9625 120.6185 119.5167 119.8636 117.4841 123.0681 119.4432 121.1782 119.0894 119.7322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 15 14 14 18 18 14 14 15 15 21 21 16 16 22 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 16 16 17 17 17 17 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 17 17 17 17 19 19 20 20 20 20 20 20 20 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 19 20 21 20 21 20 22 19 23 19 23 17 23 17 78.6106 -128.3594 124.1674 -25.0831 -161.003 -7.9731 -115.4463 95.3032 -42.9098 110.1201 2.6469 -146.6036 -2.9844 114.5964 -118.1779 -117.8778 -0.2969 126.9288 113.8048 -128.6144 -1.3887 -51.667 175.3859 154.7648 21.8178 55.871 -77.076 -2.6927 126.4898 -124.8415 4.3411 102.1978 -128.6196 -162.4701 16.9858 84.0952 -96.4489 -37.7186 141.7372 98.1735 -82.3707 32.5953 -149.0194 179.3011 -2.3136 2.6614 -115.932 118.7824 56.5208 -62.0726 172.6417 -121.8171 119.5895 -5.6961 178.0946 -0.8818 -1.2696 179.7539 -177.3496 2.0056 0.2367 -179.3713 179.2485 -0.3594 -1.6188 179.169 -0.1251 179.7284 179.4816 -0.665 0.7965 -179.056 -179.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 225 A 214 A 214 359 225 39 39 555.7561711009 23 23 23 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 -0.0143370730 0.000000 1.535142 0.000000 1.111641 2.167320 0.000000 1.097609 2.192489 1.798249 0.000000 2.525816 1.536578 2.917633 3.470284 0.000000 2.752043 2.210994 2.738996 3.822663 1.097442 0.000000 3.504616 2.219377 3.915985 4.347963 1.092254 1.839682 0.000000 2.313630 1.091411 3.052382 2.534316 2.296265 3.161217 2.569627 0.000000 2.160229 1.711623 2.978241 2.905647 1.444404 2.208198 2.175816 2.301462 0.000000 1.542355 2.288436 2.276782 2.219066 2.491192 2.740647 3.484872 3.065196 1.507632 0.000000 2.250934 3.056350 2.529044 3.045660 2.851966 2.701202 3.874045 3.984153 2.206170 1.101524 0.000000 2.225113 3.065904 3.065784 2.420867 3.440565 3.812304 4.335704 3.589953 2.181673 1.096976 1.788026 0.000000 3.028462 2.422466 3.971366 3.526311 2.215993 3.137457 2.513339 2.567227 1.092135 2.301127 3.056725 2.543866 0.000000 2.767461 1.973324 2.583207 3.292896 2.658067 2.757630 2.998855 2.314407 3.551887 3.950191 4.428101 4.833622 4.301699 0.000000 3.978516 2.839359 3.949302 4.398847 3.327416 3.606248 3.201949 2.725274 4.332761 5.054148 5.606241 5.890960 4.851418 1.385203 0.000000 2.942262 2.794903 2.266851 3.451557 3.407941 3.127234 3.966103 3.367955 4.234064 4.218271 4.474978 5.122804 5.146292 1.295081 2.426574 0.000000 5.069315 4.130274 4.805016 5.444622 4.558802 4.616149 4.427883 4.075846 5.651819 6.250542 6.701176 7.121696 6.231653 2.322750 1.399857 2.775617 0.000000 4.341983 2.965433 4.564334 4.721156 3.352281 3.896660 2.946008 2.545520 4.251737 5.228921 5.886996 5.980603 4.531769 2.203231 1.093938 3.412863 2.185730 0.000000 4.319415 4.123367 3.569801 4.722795 4.644278 4.279859 5.037263 4.553271 5.595962 5.610046 5.801087 6.510834 6.482507 2.311734 2.842790 1.401634 2.444093 3.936489 0.000000 5.201671 4.630560 4.652107 5.573827 5.092180 4.888103 5.200055 4.812026 6.172148 6.476954 6.778847 7.380116 6.922530 2.657698 2.436018 2.396124 1.404314 3.438521 1.401374 0.000000 6.055985 4.997626 5.865636 6.394559 5.355292 5.488449 5.042472 4.792584 6.462328 7.192696 7.680311 8.040768 6.929144 3.332543 2.159128 3.868577 1.092985 2.517487 3.429174 2.166859 0.000000 4.929363 4.993532 4.021332 5.292043 5.487212 4.985641 5.971267 5.506738 6.381135 6.195257 6.257457 7.073227 7.330311 3.323610 3.938049 2.200140 3.429128 5.031847 1.095575 2.161835 4.321300 0.000000 6.257245 5.724396 5.649421 6.596100 6.147452 5.890181 6.209621 5.880944 7.258306 7.543416 7.804039 8.448609 8.007961 3.751578 3.418462 3.394447 2.159249 4.334442 2.163549 1.093883 2.480407 2.482429 0.000000 C11H12 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;20;3;4;6;7;8;11;12;13;18;21;22;23/rA:23nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8166,1.0202,-.6189;-1.2602,-.4005,-.4492;-1.14,1.7356,-.1028;-1.8938,1.302,-1.6769;-1.5921,-.9487,.9473;-1.3002,-.2683,1.7574;-1.2916,-1.9873,1.1021;-1.1033,-1.0751,-1.2928;-2.8099,-.7108,.2078;-3.1828,.7403,.0399;-3.3773,1.2752,.9829;-4.0375,.885,-.6323;-3.3859,-1.5379,-.2128;.6703,-.1061,-.1649;1.4535,-1.2314,-.3626;1.0186,1.0971,.1642;2.821,-.9828,-.1955;1.0741,-2.2197,-.6382;2.3852,1.366,.3209;3.2784,.3009,.1434;3.5373,-1.7961,-.3371;2.7732,2.3561,.5844;4.3521,.4661,.2721; 3.0046802 0.6611067 0.5841048 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= 224 224 224 224 224 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -425.727043478001 -425.727043478 1 0.0000 4.207493333405e+02 -2.095261599250e+03 6.930433884032e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118402 LenY= 3221067336 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6897 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130409. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.21D+02 6.19D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 2.92D+01 6.55D-01. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 5.43D-01 6.27D-02. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 4.28D-03 6.32D-03. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 3.83D-05 5.36D-04. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 2.16D-07 3.64D-05. 61 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 1.05D-09 1.95D-06. 19 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 4.60D-12 1.32D-07. 4 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 2.60D-14 3.05D-08. 2 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 2.26D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 500 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.421 13.107 117.610 0.904 6.347 72.727 192.246 24.749 158.668 2.702 12.865 90.373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H C H H H C C H H H C C C C H C C H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 13 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 -0.00003 0.00006 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 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