Gaussian 16 GINC-N6033 ZW519 J-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 46 46 252 (5D, 7F) def2SVP 75 75 75 C1[X(C13H14)] C1[X(C13H14)] C1[X(C13H14)] 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;6;7;11;12;13;14;15;18;19;5;8;9;10;16;17;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2534,.0568,-.0284;-1.8601,-1.1784,.0527;-1.7264,1.2392,-.0767;-3.2579,-1.0469,.0816;-1.3683,-2.1518,.0923;-3.1187,1.3973,-.0507;-3.8721,.2165,.0304;-3.8756,-1.9464,.1448;-3.6236,2.368,-.0885;-4.9639,.2744,.0553;.9681,-.1225,-.056;1.3636,-.9409,1.1623;2.2853,-1.0054,.0088;1.4593,1.3045,-.206;1.316,-1.1812,-1.0926;.7308,-1.8086,1.3864;1.6935,-.3974,2.0532;3.4782,-.08,-.1006;2.9306,1.3192,.2578;.8149,1.9977,.3531;1.3697,1.5901,-1.2657;1.6129,-.825,-2.0845;.6812,-2.0769,-1.1154;4.3065,-.3935,.5521;3.8555,-.1037,-1.1344;3.5155,2.1353,-.1919;2.9773,1.4696,1.3481; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9697247.1.houk_pod_xgold.q/Gau-22645.inp" -scrdir="/work/9697247.1.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-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 24 25 26 27 12 12 12 12 1 12 12 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 12.0000000 12.0000000 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 0 0 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 (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 1 1 1 2 2 3 4 4 5 6 6 7 11 11 11 11 12 12 12 13 13 14 14 14 15 15 18 18 18 19 19 2 3 11 4 5 6 7 8 23 7 9 10 12 13 14 15 13 16 17 15 18 19 20 21 22 23 19 24 25 26 27 1.3785 1.2745 2.2289 1.4042 1.0913 1.4015 1.4056 1.0931 2.38 1.403 1.0949 1.0936 1.52 1.587 1.5166 1.522 1.4778 1.0971 1.0945 1.4777 1.5138 1.5427 1.0993 1.1012 1.095 1.0981 1.5448 1.1001 1.1008 1.1002 1.1016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 7 2 3 3 7 4 4 6 1 1 1 1 12 12 13 14 11 11 13 13 16 11 12 12 15 11 11 11 19 19 20 11 11 13 13 22 13 13 13 19 19 24 14 14 14 18 18 26 5 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 23 3 11 11 4 5 5 6 7 8 8 23 7 9 9 6 10 10 12 13 14 15 14 15 14 15 16 17 16 17 17 18 15 18 18 19 20 21 20 21 21 22 23 22 23 23 19 24 25 24 25 25 18 26 27 26 27 27 15 132.0822 111.5509 116.3637 110.8144 127.0833 122.1023 118.2049 121.2265 119.116 119.6575 109.973 116.0797 123.88 120.0403 121.5921 118.8855 119.5223 107.0224 150.6263 104.3792 106.9884 120.1044 96.4252 104.9939 120.8728 116.0705 117.6163 118.9849 117.9732 113.5955 108.119 100.2456 121.4104 122.3966 106.7476 110.6875 108.2351 113.5809 111.3718 106.1508 116.9156 116.7052 117.2985 119.4532 113.7874 104.9273 112.1003 108.9549 112.7926 111.0333 107.038 105.0508 113.0339 109.8342 112.8642 109.7717 106.3055 120.8622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 11 11 2 11 2 2 2 2 3 3 3 3 1 1 5 5 1 4 1 1 2 2 8 8 2 3 3 9 9 1 1 14 14 15 15 1 14 1 1 1 12 12 12 13 13 13 15 15 15 1 1 12 12 14 14 16 16 17 17 12 12 18 18 11 11 11 12 12 12 15 15 15 11 11 11 20 20 20 21 21 21 11 13 22 13 13 13 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 18 18 18 18 18 18 18 18 18 2 2 2 2 3 3 11 11 11 11 11 11 11 11 4 4 4 4 5 5 6 6 7 7 7 7 23 7 7 7 7 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 19 19 19 19 19 19 19 19 19 4 5 4 5 6 6 12 13 14 15 12 13 14 15 7 8 7 8 23 23 7 9 6 10 6 10 15 4 10 4 10 16 17 16 17 16 17 18 18 19 20 21 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 15 18 15 18 22 23 22 23 19 24 25 19 24 25 19 24 25 18 26 27 18 26 27 18 26 27 5 5 5 14 26 27 14 26 27 14 26 27 0.1435 -179.818 179.4514 -0.5101 -0.2145 -179.4961 -54.0137 -2.6963 177.6693 48.4551 125.4131 176.7305 -2.9039 -132.1182 -0.0053 179.9779 179.9585 -0.0584 -30.9496 149.0929 0.1335 -179.9372 -0.0395 -179.9979 179.9774 0.0191 37.3344 -0.023 179.9351 -179.9552 0.0029 41.5841 -97.7804 160.1204 20.756 -68.4131 152.2224 -179.5168 0.1166 160.5174 36.4485 -79.4942 40.6515 -83.4174 160.6399 -19.2969 -143.3659 100.6915 -79.1718 156.7593 40.8166 98.2986 -41.3199 -151.6757 68.7058 -20.7259 -160.3444 61.8314 -159.7235 -153.8433 -15.3982 153.1759 -62.4628 15.2804 159.6417 18.9043 141.6541 -100.0624 -45.6938 77.056 -164.6605 83.6746 -153.5756 -35.2921 31.3948 154.8673 -86.5987 153.6628 -82.8647 35.6693 -86.553 36.9196 155.4536 11.6428 85.252 -129.2093 -30.6694 -154.2504 87.3663 -152.9708 83.4483 -34.935 86.8905 -36.6904 -155.0737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 265 A 252 A 423 265 733.5295221423 27 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 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00644 0.00040 0.00236 0.00278 0.00443 0.00607 0.00690 0.01136 0.01656 0.01792 0.01863 0.01940 0.02239 0.02271 0.02369 0.02570 0.02744 0.02866 0.03168 0.03282 0.03357 0.03541 0.03622 0.03907 0.03941 0.04061 0.04308 0.04649 0.05052 0.05443 0.05759 0.06073 0.06244 0.06460 0.06979 0.08082 0.08344 0.08679 0.09391 0.10284 0.11027 0.11911 0.12075 0.12937 0.13794 0.17239 0.18971 0.20123 0.22201 0.23816 0.24099 0.25846 0.27997 0.28554 0.28919 0.32058 0.32834 0.33792 0.34040 0.34136 0.34393 0.34529 0.34586 0.34801 0.34861 0.35549 0.35815 0.36021 0.36165 0.36347 0.40917 0.41752 0.49122 0.51142 0.72971 2.207435623e-16 0.00000000e+00 Linear search 1 2 0.00000310 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 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 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 2.60508 2.40846 4.21210 2.65361 2.06226 2.64842 2.65625 2.06558 4.49830 2.65133 2.06899 2.06656 2.87230 2.99906 2.86590 2.87612 2.79268 2.07323 2.06822 2.79245 2.86061 2.91533 2.07738 2.08103 2.06923 2.07504 2.91921 2.07887 2.08023 2.07903 2.08168 2.30528 1.94696 2.03088 1.93407 2.21802 2.13109 2.06305 2.11580 2.07897 2.08842 1.91916 2.02598 2.16211 2.09510 2.12218 2.07494 2.08606 1.86790 2.62892 1.82176 1.86729 2.09622 1.68294 1.83250 2.10963 2.02582 2.05279 2.07668 2.05902 1.98262 1.88703 1.74963 2.11900 2.13622 1.86309 1.93187 1.88905 1.98237 1.94380 1.85268 2.04055 2.03690 2.04723 2.08488 1.98596 1.83133 1.95652 1.90162 1.96860 1.93790 1.86817 1.83347 1.97282 1.91697 1.96986 1.91588 1.85538 2.10936 0.00251 -3.13838 3.13216 -0.00873 -0.00374 -3.13293 -0.94252 -0.04685 3.10110 0.84589 2.18918 3.08485 -0.05038 -2.30559 -0.00009 3.14121 3.14083 -0.00105 -0.54048 2.60189 0.00231 -3.14051 -0.00070 -3.14156 3.14118 0.00032 0.65208 -0.00038 3.14047 -3.14080 0.00006 0.72577 -1.70661 2.79462 0.36225 -1.19404 2.65677 -3.13317 0.00204 2.80155 0.63613 -1.38745 0.70949 -1.45593 2.80367 -0.33681 -2.50223 1.75737 -1.38183 2.73594 0.71236 1.71565 -0.72114 -2.64723 1.19918 -0.36171 -2.79850 1.07916 -2.78770 -2.68507 -0.26875 2.67341 -1.09018 0.26669 2.78628 0.32995 2.47234 -1.74641 -0.79750 1.34489 -2.87386 1.46041 -2.68039 -0.61595 0.54796 2.70296 -1.51141 2.68195 -1.44623 0.62258 -1.51060 0.64440 2.71321 0.20296 1.48769 -2.25535 -0.53530 -2.69220 1.52481 -2.66986 1.45643 -0.60975 1.51651 -0.64039 -2.70657 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 2.60508 2.40846 4.21210 2.65361 2.06226 2.64842 2.65625 2.06558 4.49831 2.65133 2.06899 2.06656 2.87230 2.99906 2.86590 2.87612 2.79268 2.07323 2.06822 2.79245 2.86061 2.91533 2.07738 2.08103 2.06923 2.07504 2.91921 2.07887 2.08023 2.07903 2.08168 2.30528 1.94696 2.03088 1.93407 2.21802 2.13109 2.06305 2.11580 2.07897 2.08842 1.91916 2.02598 2.16211 2.09510 2.12218 2.07494 2.08606 1.86790 2.62892 1.82176 1.86729 2.09622 1.68294 1.83250 2.10963 2.02582 2.05279 2.07668 2.05902 1.98262 1.88703 1.74963 2.11900 2.13622 1.86309 1.93187 1.88905 1.98237 1.94380 1.85268 2.04055 2.03690 2.04723 2.08488 1.98596 1.83133 1.95652 1.90162 1.96860 1.93790 1.86817 1.83347 1.97282 1.91697 1.96986 1.91588 1.85538 2.10936 0.00251 -3.13838 3.13216 -0.00873 -0.00374 -3.13293 -0.94252 -0.04684 3.10111 0.84590 2.18918 3.08486 -0.05038 -2.30559 -0.00009 3.14121 3.14083 -0.00105 -0.54048 2.60189 0.00231 -3.14051 -0.00070 -3.14156 3.14118 0.00032 0.65209 -0.00038 3.14047 -3.14080 0.00006 0.72577 -1.70661 2.79462 0.36224 -1.19404 2.65677 -3.13318 0.00204 2.80155 0.63614 -1.38745 0.70949 -1.45593 2.80368 -0.33681 -2.50223 1.75737 -1.38183 2.73594 0.71236 1.71565 -0.72114 -2.64723 1.19918 -0.36171 -2.79850 1.07916 -2.78770 -2.68507 -0.26875 2.67341 -1.09018 0.26669 2.78628 0.32995 2.47234 -1.74641 -0.79750 1.34489 -2.87386 1.46041 -2.68039 -0.61595 0.54796 2.70296 -1.51141 2.68195 -1.44623 0.62258 -1.51061 0.64440 2.71321 0.20296 1.48769 -2.25535 -0.53530 -2.69220 1.52481 -2.66986 1.45643 -0.60975 1.51651 -0.64039 -2.70657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000019 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.241852e-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 1 1 1 2 2 3 4 4 5 6 6 7 11 11 11 11 12 12 12 13 13 14 14 14 15 15 18 18 18 19 19 2 3 11 4 5 6 7 8 23 7 9 10 12 13 14 15 13 16 17 15 18 19 20 21 22 23 19 24 25 26 27 1.3785 1.2745 2.2289 1.4042 1.0913 1.4015 1.4056 1.0931 2.3804 1.403 1.0949 1.0936 1.52 1.587 1.5166 1.522 1.4778 1.0971 1.0945 1.4777 1.5138 1.5427 1.0993 1.1012 1.095 1.0981 1.5448 1.1001 1.1008 1.1002 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 2 3 3 7 4 4 6 1 1 1 1 12 12 13 14 11 11 13 13 16 11 12 12 15 11 11 11 19 19 20 11 11 13 13 22 13 13 13 19 19 24 14 14 14 18 18 26 5 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 23 3 11 11 4 5 5 6 7 8 8 23 7 9 9 6 10 10 12 13 14 15 14 15 14 15 16 17 16 17 17 18 15 18 18 19 20 21 20 21 21 22 23 22 23 23 19 24 25 24 25 25 18 26 27 26 27 27 15 132.0831 111.5527 116.3611 110.8141 127.0834 122.1025 118.2039 121.2265 119.116 119.6575 109.9599 116.08 123.8798 120.0402 121.5922 118.8855 119.5223 107.0226 150.6259 104.3792 106.9879 120.1046 96.4252 104.9943 120.8729 116.0709 117.6161 118.9851 117.9729 113.5955 108.1186 100.2462 121.4098 122.3966 106.7471 110.6881 108.2348 113.5812 111.3717 106.1508 116.9149 116.7057 117.2978 119.455 113.787 104.9273 112.1003 108.9549 112.7927 111.0332 107.038 105.0503 113.0342 109.8342 112.8645 109.7716 106.3056 120.8573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 11 11 2 11 2 2 2 2 3 3 3 3 1 1 5 5 1 4 1 1 2 2 8 8 2 3 3 9 9 1 1 14 14 15 15 1 14 1 1 1 12 12 12 13 13 13 15 15 15 1 1 12 12 14 14 16 16 17 17 12 12 18 18 11 11 11 12 12 12 15 15 15 11 11 11 20 20 20 21 21 21 11 13 22 13 13 13 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 18 18 18 18 18 18 18 18 2 2 2 2 3 3 11 11 11 11 11 11 11 11 4 4 4 4 5 5 6 6 7 7 7 7 23 7 7 7 7 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 19 19 19 19 19 19 19 19 4 5 4 5 6 6 12 13 14 15 12 13 14 15 7 8 7 8 23 23 7 9 6 10 6 10 15 4 10 4 10 16 17 16 17 16 17 18 18 19 20 21 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 15 18 15 18 22 23 22 23 19 24 25 19 24 25 19 24 25 18 26 27 18 26 27 18 26 27 5 5 5 14 26 27 14 26 27 14 26 0.1436 -179.8159 179.4594 -0.5 -0.214 -179.5038 -54.0027 -2.6844 177.6801 48.466 125.4306 176.7489 -2.8866 -132.1007 -0.0054 179.9782 179.9564 -0.0599 -30.9673 149.0774 0.1325 -179.9379 -0.0399 -179.9981 179.9765 0.0184 37.3617 -0.022 179.9359 -179.9545 0.0034 41.5834 -97.7814 160.1199 20.7551 -68.4133 152.2219 -179.5175 0.1169 160.5171 36.4477 -79.4951 40.6509 -83.4185 160.6387 -19.2978 -143.3672 100.69 -79.1728 156.7578 40.8151 98.2994 -41.3181 -151.6748 68.7077 -20.7247 -160.3422 61.8316 -159.7232 -153.8432 -15.398 153.1754 -62.4625 15.28 159.6421 18.9047 141.6546 -100.062 -45.6935 77.0564 -164.6601 83.6752 -153.5748 -35.2914 31.3958 154.8684 -86.5973 153.6644 -82.8629 35.6714 -86.5513 36.9214 155.4557 11.6288 85.2385 -129.2221 -30.6704 -154.2515 87.365 -152.9718 83.4471 -34.9364 86.8896 -36.6916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0194034347 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;6;7;11;12;13;14;15;18;19;5;8;9;10;16;17;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2534,.0568,-.0284;-1.8602,-1.1784,.0527;-1.7264,1.2392,-.0767;-3.2579,-1.0468,.0816;-1.3683,-2.1518,.0923;-3.1187,1.3973,-.0507;-3.8721,.2164,.0304;-3.8756,-1.9464,.1448;-3.6236,2.368,-.0884;-4.9639,.2744,.0553;.9681,-.1225,-.056;1.3636,-.9409,1.1623;2.2853,-1.0055,.0088;1.4593,1.3045,-.206;1.316,-1.1812,-1.0926;.7308,-1.8086,1.3864;1.6935,-.3974,2.0532;3.4782,-.08,-.1006;2.9306,1.3192,.2578;.8149,1.9977,.3531;1.3697,1.5901,-1.2657;1.6129,-.825,-2.0845;.6812,-2.0769,-1.1154;4.3065,-.3935,.5521;3.8555,-.1037,-1.1344;3.5155,2.1353,-.1919;2.9773,1.4697,1.3481; 0.000000 1.378550 0.000000 1.274500 2.424823 0.000000 2.290852 1.404229 2.756197 0.000000 2.214858 1.091305 3.414105 2.188969 0.000000 2.297152 2.868619 1.401484 2.451642 3.959853 0.000000 2.624224 2.448305 2.379392 1.405628 3.446955 1.403026 0.000000 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2.868619 1.401486 2.451642 3.959851 0.000000 2.624216 2.448304 2.379398 1.405627 3.446953 1.403026 0.000000 3.304324 2.158784 3.849214 1.093060 2.516231 3.433841 2.165887 0.000000 3.311111 3.963230 2.207629 3.438613 5.054514 1.094861 2.169144 4.328087 0.000000 3.717769 3.426936 3.380723 2.157958 4.337741 2.162522 1.093577 2.474765 2.489998 0.000000 2.228948 3.020955 3.019163 4.328152 3.098298 4.360290 4.852874 5.179683 5.223774 5.946313 0.000000 3.043368 3.417638 3.979594 4.747447 3.173956 5.199148 5.480406 5.431065 6.114553 6.537680 1.519958 0.000000 3.694883 4.149320 4.597793 5.543863 3.830213 5.914390 6.277527 6.233880 6.804766 7.361444 1.587035 1.477824 0.000000 2.991176 4.153385 3.188973 5.278572 4.475572 4.581558 5.446401 6.257203 5.194263 6.510444 1.516569 2.631094 2.462535 0.000000 3.044167 3.376445 4.018234 4.724161 3.090843 5.234484 5.489124 5.391696 6.164688 6.547715 1.521979 2.268138 1.477699 2.642958 0.000000 3.068978 2.981409 4.179603 4.265372 2.489530 5.211880 5.208478 4.772868 6.211535 6.208259 2.231511 1.097107 2.226869 3.571744 2.623235 0.000000 3.636474 4.152095 4.348851 5.368981 4.036813 5.550433 5.953710 6.087403 6.364727 6.983274 2.247299 1.094457 2.213394 2.838139 3.263846 1.833776 0.000000 4.734184 5.452408 5.369289 6.807632 5.274409 6.760515 7.357492 7.591003 7.511915 8.450980 2.510857 2.609061 1.513769 2.450310 2.621457 3.570303 2.815035 0.000000 4.379683 5.406624 4.669681 6.627728 5.527775 6.057670 6.895250 7.549939 6.646594 7.965857 2.455262 2.895032 2.425404 1.542725 3.268467 3.986941 2.774953 1.544782 0.000000 2.862026 4.163462 2.686778 5.092274 4.696100 3.999699 5.024510 6.131955 4.475841 6.037643 2.164810 3.096973 3.361507 1.099302 3.528044 3.945002 3.065783 3.408252 2.223818 0.000000 3.280709 4.453756 3.334983 5.493980 4.831670 4.653838 5.571596 6.481565 5.188657 6.602205 2.134921 3.507290 3.033120 1.101235 2.777270 4.358122 3.882056 2.931356 2.197939 1.759168 0.000000 3.636095 4.093459 4.409361 5.335448 3.923011 5.609066 5.970110 6.029362 6.449643 7.002902 2.241474 3.258402 2.206068 2.843779 1.094990 3.713867 4.160497 2.823165 3.438095 3.814038 2.561710 0.000000 3.078407 2.937818 4.227450 4.243880 2.380398 5.257519 5.225335 4.729738 6.272263 6.226164 2.241492 2.635180 2.232741 3.586925 1.098062 2.516637 3.726306 3.583427 4.298761 4.333269 3.734122 1.837026 0.000000 5.608226 6.236420 6.281504 7.607134 5.958728 7.661876 8.217912 8.338135 8.421594 9.307681 3.404073 3.054844 2.180539 3.400617 3.502626 3.934914 3.013418 1.100091 2.216582 4.236582 3.982939 3.793781 4.330946 0.000000 5.229756 5.935837 5.837768 7.278014 5.743710 7.215698 7.821444 8.050063 7.945996 8.907256 3.082274 3.490702 2.141454 2.930338 2.758983 4.361729 3.862795 1.100809 2.195174 3.984243 3.010906 2.540074 3.737689 1.769642 0.000000 5.204804 6.319725 5.319203 7.488679 6.504838 6.676636 7.635986 8.450028 7.143620 8.684674 3.406676 3.990863 3.379074 2.217791 4.080276 5.079336 3.843769 2.217532 1.100174 2.758463 2.460672 3.995656 5.160343 2.752096 2.453012 0.000000 4.667952 5.664849 4.920219 6.842086 5.794388 6.254934 7.086724 7.751064 6.814998 8.134032 2.922847 2.906666 2.898018 2.178691 3.967858 3.974239 2.372966 2.179698 1.101575 2.438146 3.070977 4.348511 4.890684 2.423184 3.067535 1.761923 0.000000 C13H14 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;19;5;8;9;10;16;17;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2534,.0567,-.0283;-1.8602,-1.1784,.053;-1.7264,1.2392,-.0768;-3.2579,-1.0468,.0817;-1.3684,-2.1518,.0928;-3.1187,1.3973,-.0509;-3.8721,.2165,.0303;-3.8757,-1.9464,.145;-3.6236,2.368,-.0889;-4.9639,.2745,.0551;.9681,-.1225,-.056;1.3637,-.941,1.1622;2.2853,-1.0055,.0087;1.4593,1.3045,-.2059;1.3159,-1.1811,-1.0927;.7309,-1.8087,1.3863;1.6936,-.3976,2.0531;3.4782,-.08,-.1007;2.9306,1.3192,.2579;.8149,1.9977,.3533;1.3696,1.5902,-1.2656;1.6129,-.8248,-2.0846;.6811,-2.0768,-1.1155;4.3065,-.3936,.5519;3.8555,-.1036,-1.1345;3.5155,2.1353,-.1918;2.9773,1.4695,1.3482; 2.1167878 0.4682666 0.4144557 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= 264 264 264 264 264 MxSgAt= 27 MxSgA2= 27. 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= 264 264 264 264 264 MxSgAt= 27 MxSgA2= 27. 1 -0.0000 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8131 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735987. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.12D+02 6.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 3.16D+01 7.86D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 6.89D-01 9.61D-02. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 5.78D-03 6.54D-03. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 4.51D-05 4.75D-04. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 2.38D-07 3.99D-05. 69 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 1.15D-09 2.12D-06. 23 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 4.87D-12 1.20D-07. 4 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 2.42D-14 2.60D-08. 2 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 1.72D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 584 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.142 -16.574 136.928 0.269 -1.506 88.666 198.838 -29.290 185.785 0.558 -3.409 109.157 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 C C C C H C C 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 13 13 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 0.00004 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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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-0.000000437 0.000000519 -0.000000799 0.000003939 -0.000001935 0.000003763 0.000001097 0.000001408 0.000000712 0.000000853 0.000001979 -0.000000028 -0.000001188 0.000001270 -0.000000173 0.000000181 0.000002566 -0.000000592 -0.000001144 0.000000777 -0.000001041 -0.000000620 -0.000000655 -0.000000881 0.000000230 -0.000000324 0.000000490 0.000000297 0.000000076 -0.000000951 -0.000000162 0.000001698 -0.000000758 -0.000000204 0.000000607 -0.000000844 -0.000000922 0.000000914 -0.000001408 -0.000000422 0.000001246 -0.000001691 0.000005858 0.000001613 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -502.890961710235 -502.957624323296 -0.066662613061 -503.038646236096 -0.081021912800 -503.055428737410 -0.016782501314 -503.059003878809 -0.003575141399 -503.062139764180 -0.003135885371 -503.063395439306 -0.001255675126 -503.064374848271 -0.000979408964 -503.064885181284 -0.000510333014 -503.065443059987 -0.000557878703 -503.065775018062 -0.000331958074 -503.065976421482 -0.000201403421 -503.066176099119 -0.000199677637 -503.066246267402 -0.000070168283 -503.066254261313 -0.000007993910 -503.066255486535 -0.000001225223 -503.066255753136 -0.000000266601 -503.066255900093 -0.000000146957 -503.066255922862 -0.000000022769 -503.066255929993 -0.000000007132 -503.066255931512 -0.000000001518 -503.066255931806 -0.000000000294 -503.066255931850 -0.000000000044 -503.066255931851 -0.000000000001 -503.066255931850 0.000000000001 -503.066255932 25 0.0000 4.971315301564e+02 -2.629163842820e+03 8.954570741377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078202 LenY= 3221007536 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8131 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735987. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.12D+02 6.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 3.16D+01 7.86D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 6.89D-01 9.61D-02. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 5.78D-03 6.54D-03. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 4.51D-05 4.75D-04. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 2.38D-07 3.99D-05. 69 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 1.15D-09 2.12D-06. 23 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 5.16D-12 3.23D-07. 3 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 3.27D-14 1.81D-08. 2 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 1.62D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 583 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.139 -16.573 136.927 0.272 -1.513 88.667 198.834 -29.287 185.783 0.562 -3.420 109.158 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 C C C C H C C 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 13 13 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 -0.00014 0.00006 0.00027 -0.00004 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00008 -0.00003 -0.00003 -0.00005 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00005 0.00002 0.00010 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 1-A -503.0662559 0. 0. 0. 2.417E-9 8.326E-7 0.2297495 0.2405441 -502.8257118 -502.8247676 -502.8741047 C01 [X(C13H14)] 1.020746 -0.5301893 0.0112655 1.4576982 -0.111602 -0.000201 -1.3258096 0.605878 -0.0237784 0.0464605 -0.0333476 0.0212171 -0.2010958 -0.0901464 0.0022605 0.2208821 0.1355065 -0.0137199 -0.014737 -0.0082572 -0.1062162 -0.462619 -0.2591725 0.0220072 1.6718581 -1.331835 0.0546098 -0.077285 0.0605735 -0.1581801 -0.0219134 0.0512143 -0.006783 -0.1403857 0.0296331 -0.0099258 0.0033184 -0.0101641 -0.1511962 0.0658392 0.1018774 -0.004544 0.0443149 -0.023695 0.0047568 -0.0025239 0.0045953 0.1094381 0.42286 -0.1469646 -0.00268 -0.6929988 0.5887017 -0.0306211 0.0251407 -0.0338071 -0.1069188 -0.0877751 0.0558435 -0.0076104 0.0913599 -0.129583 -0.0000037 -0.0068815 0.0010341 -0.1184131 -0.0260447 -0.0840045 0.0074709 -0.0660647 -0.0263065 0.0100947 0.0092187 0.0101577 0.134437 -0.0310625 0.0835321 -0.002333 0.1401339 -0.0908033 0.0070984 -0.004587 0.0060934 0.090325 -0.1551728 0.0290142 0.0043246 -0.0548781 0.098992 0.0016018 0.010136 0.0008747 0.125385 -1.9657939 0.6381572 -0.0562372 0.9085297 -0.413448 0.0121236 -0.0711181 0.0193149 -0.0969648 0.5558128 -0.1732589 0.0005325 -0.2297046 0.1641278 -0.0760716 0.1109342 -0.0909139 0.0873903 -0.4184699 0.3159336 -0.0000922 0.0312664 -0.1159731 -0.0031964 0.056524 -0.0191048 0.0787102 0.0748307 -0.0523458 0.0001979 -0.0154159 0.1161997 -0.0135386 -0.0119916 -0.0552614 0.0169573 0.598133 -0.1597613 0.0265515 -0.2129336 0.2208326 0.098868 -0.0665174 0.0979331 0.1131653 -0.0373266 -0.0785971 0.0527974 -0.0262739 -0.0630133 0.0620868 -0.0660774 0.0275944 0.0187911 0.0986409 -0.0415512 -0.0404563 -0.0720913 0.0602181 -0.0727423 -0.0303719 -0.0193856 -0.0157324 0.2516209 -0.0489804 0.0242674 0.001227 0.013236 -0.0261595 -0.0889501 -0.0056901 0.0629562 -0.0568207 0.0341065 -0.0303392 -0.0265365 0.091343 -0.0268578 0.0456348 0.0149237 0.1128712 -0.0053626 0.1015482 0.0147543 0.0212633 0.0093807 -0.0265783 0.037348 -0.0270884 0.035445 0.0237857 -0.0177769 -0.0103955 -0.0111439 0.0271357 0.021795 -0.0258327 0.0488047 -0.0868683 0.0962148 -0.0376769 0.0453568 -0.0713181 0.0684105 0.0600503 0.0366703 -0.0023463 -0.0368241 -0.0480612 -0.0923216 -0.0359197 -0.0148602 -0.0864787 -0.0474988 0.0774711 -0.0130234 0.0237278 -0.132514 0.0463616 -0.0546002 -0.0041262 0.0489516 0.0191779 -0.0914005 0.0285332 0.0184808 0.004054 0.0108906 0.0252996 -0.039687 0.027714 -0.0049264 0.1019063 -0.023927 -0.0940038 -0.0251484 -0.0933676 0.0215103 -0.1448241 -0.0596132 0.0268447 0.0421383 0.0693155 0.0467413 0.0256904 0.0190487 0.0048607 0.0182168 0.0344882 -0.0034892 -0.0446275 -0.0474311 -0.1247207 204.13931|-16.5727817|136.9268204|0.2719359|-1.5127256|88.6666579 -0.000000003 -0.000000532 0.000000277 0.000000430 -0.000000698 0.000001003 -0.000000459 -0.000000742 -0.000000216 0.000000369 -0.000001175 0.000001219 0.000000778 -0.000000538 0.000001379 -0.000000499 -0.000001205 -0.000000009 -0.000000072 -0.000001447 0.000000721 0.000000714 -0.000001372 0.000001781 -0.000000851 -0.000001397 -0.000000391 -0.000000085 -0.000001801 0.000000907 0.000000042 0.000000210 -0.000000091 0.000000555 0.000000957 0.000000239 0.000000366 0.000000720 0.000000077 -0.000000494 0.000000324 -0.000000882 0.000000184 -0.000000155 0.000000367 0.000000917 0.000000858 0.000000789 0.000000553 0.000001518 -0.000000095 0.000000006 0.000001085 -0.000000602 -0.000000415 0.000001076 -0.000001179 -0.000000633 0.000000377 -0.000001091 -0.000000812 -0.000000225 -0.000001003 -0.000000128 -0.000000541 0.000000134 0.000000506 -0.000000384 0.000000934 0.000000250 0.000001699 -0.000000629 -0.000000189 0.000000712 -0.000000664 -0.000000787 0.000001051 -0.000001707 -0.000000246 0.000001624 -0.000001269 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;19;5;8;9;10;16;17;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2534,.0567,-.0283;-1.8602,-1.1784,.053;-1.7264,1.2392,-.0768;-3.2579,-1.0468,.0817;-1.3684,-2.1518,.0928;-3.1187,1.3973,-.0509;-3.8721,.2165,.0303;-3.8757,-1.9464,.145;-3.6236,2.368,-.0889;-4.9639,.2745,.0551;.9681,-.1225,-.056;1.3637,-.941,1.1622;2.2853,-1.0055,.0087;1.4593,1.3045,-.2059;1.316,-1.1811,-1.0927;.7309,-1.8087,1.3863;1.6936,-.3976,2.0531;3.4782,-.08,-.1007;2.9306,1.3192,.2579;.8149,1.9977,.3533;1.3696,1.5902,-1.2656;1.6129,-.8248,-2.0846;.6811,-2.0768,-1.1155;4.3065,-.3935,.5519;3.8555,-.1036,-1.1345;3.5155,2.1353,-.1918;2.9773,1.4695,1.3482; Gaussian 16 GINC-N6033 ZW519 J-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 75 C1[X(C13H14)] 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;19;5;8;9;10;16;17;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2534,.0567,-.0283;-1.8602,-1.1784,.053;-1.7264,1.2392,-.0768;-3.2579,-1.0468,.0817;-1.3684,-2.1518,.0928;-3.1187,1.3973,-.0509;-3.8721,.2165,.0303;-3.8757,-1.9464,.145;-3.6236,2.368,-.0889;-4.9639,.2745,.0551;.9681,-.1225,-.056;1.3637,-.941,1.1622;2.2853,-1.0055,.0087;1.4593,1.3045,-.2059;1.316,-1.1811,-1.0927;.7309,-1.8087,1.3863;1.6936,-.3976,2.0531;3.4782,-.08,-.1007;2.9306,1.3192,.2579;.8149,1.9977,.3533;1.3696,1.5902,-1.2656;1.6129,-.8248,-2.0846;.6811,-2.0768,-1.1155;4.3065,-.3935,.5519;3.8555,-.1036,-1.1345;3.5155,2.1353,-.1918;2.9773,1.4695,1.3482; J-TS-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 24 25 26 27 12 12 12 12 1 12 12 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 12.0000000 12.0000000 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 0 0 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 3.6000000 3.6000000 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/9697247.1.houk_pod_xgold.q/Gau-22648.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 1 1 1 2 2 3 4 4 5 6 6 7 11 11 11 11 12 12 12 13 13 14 14 14 15 15 18 18 18 19 19 2 3 11 4 5 6 7 8 23 7 9 10 12 13 14 15 13 16 17 15 18 19 20 21 22 23 19 24 25 26 27 1.3785 1.2745 2.2289 1.4042 1.0913 1.4015 1.4056 1.0931 2.3804 1.403 1.0949 1.0936 1.52 1.587 1.5166 1.522 1.4778 1.0971 1.0945 1.4777 1.5138 1.5427 1.0993 1.1012 1.095 1.0981 1.5448 1.1001 1.1008 1.1002 1.1016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 7 2 3 3 7 4 4 6 1 1 1 1 12 12 13 14 11 11 13 13 16 11 12 12 15 11 11 11 19 19 20 11 11 13 13 22 13 13 13 19 19 24 14 14 14 18 18 26 5 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 23 3 11 11 4 5 5 6 7 8 8 23 7 9 9 6 10 10 12 13 14 15 14 15 14 15 16 17 16 17 17 18 15 18 18 19 20 21 20 21 21 22 23 22 23 23 19 24 25 24 25 25 18 26 27 26 27 27 15 132.0831 111.5527 116.3611 110.8141 127.0834 122.1025 118.2039 121.2265 119.116 119.6575 109.9599 116.08 123.8798 120.0402 121.5922 118.8855 119.5223 107.0226 150.6259 104.3792 106.9879 120.1046 96.4252 104.9943 120.8729 116.0709 117.6161 118.9851 117.9729 113.5955 108.1186 100.2462 121.4098 122.3966 106.7471 110.6881 108.2348 113.5812 111.3717 106.1508 116.9149 116.7057 117.2978 119.455 113.787 104.9273 112.1003 108.9549 112.7927 111.0332 107.038 105.0503 113.0342 109.8342 112.8645 109.7716 106.3056 120.8573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 11 11 2 11 2 2 2 2 3 3 3 3 1 1 5 5 1 4 1 1 2 2 8 8 2 3 3 9 9 1 1 14 14 15 15 1 14 1 1 1 12 12 12 13 13 13 15 15 15 1 1 12 12 14 14 16 16 17 17 12 12 18 18 11 11 11 12 12 12 15 15 15 11 11 11 20 20 20 21 21 21 11 13 22 13 13 13 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 18 18 18 18 18 18 18 18 18 2 2 2 2 3 3 11 11 11 11 11 11 11 11 4 4 4 4 5 5 6 6 7 7 7 7 23 7 7 7 7 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 19 19 19 19 19 19 19 19 19 4 5 4 5 6 6 12 13 14 15 12 13 14 15 7 8 7 8 23 23 7 9 6 10 6 10 15 4 10 4 10 16 17 16 17 16 17 18 18 19 20 21 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 15 18 15 18 22 23 22 23 19 24 25 19 24 25 19 24 25 18 26 27 18 26 27 18 26 27 5 5 5 14 26 27 14 26 27 14 26 27 0.1436 -179.8159 179.4594 -0.5 -0.214 -179.5038 -54.0027 -2.6844 177.6801 48.466 125.4306 176.7489 -2.8866 -132.1007 -0.0054 179.9782 179.9564 -0.0599 -30.9673 149.0774 0.1325 -179.9379 -0.0399 -179.9981 179.9765 0.0184 37.3617 -0.022 179.9359 -179.9545 0.0034 41.5834 -97.7814 160.1199 20.7551 -68.4133 152.2219 -179.5175 0.1169 160.5171 36.4477 -79.4951 40.6509 -83.4185 160.6387 -19.2978 -143.3672 100.69 -79.1728 156.7578 40.8151 98.2994 -41.3181 -151.6748 68.7077 -20.7247 -160.3422 61.8316 -159.7232 -153.8432 -15.398 153.1754 -62.4625 15.28 159.6421 18.9047 141.6546 -100.062 -45.6935 77.0564 -164.6601 83.6752 -153.5748 -35.2914 31.3958 154.8684 -86.5973 153.6644 -82.8629 35.6714 -86.5513 36.9214 155.4557 11.6288 85.2385 -129.2221 -30.6704 -154.2515 87.365 -152.9718 83.4471 -34.9364 86.8896 -36.6916 -155.075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00644 0.00040 0.00236 0.00278 0.00443 0.00607 0.00690 0.01136 0.01656 0.01792 0.01863 0.01940 0.02239 0.02271 0.02369 0.02570 0.02744 0.02866 0.03168 0.03282 0.03357 0.03541 0.03622 0.03907 0.03941 0.04061 0.04308 0.04649 0.05052 0.05443 0.05759 0.06073 0.06244 0.06460 0.06979 0.08082 0.08344 0.08679 0.09391 0.10284 0.11027 0.11911 0.12075 0.12937 0.13794 0.17239 0.18971 0.20123 0.22201 0.23816 0.24099 0.25846 0.27997 0.28554 0.28919 0.32058 0.32834 0.33792 0.34040 0.34136 0.34393 0.34529 0.34586 0.34801 0.34861 0.35549 0.35815 0.36021 0.36165 0.36347 0.40917 0.41752 0.49122 0.51142 0.72971 R3 R9 R14 D84 D51 1 -0.84122 -0.23481 0.13911 -0.11986 0.10503 D44 D36 D35 D56 A11 Angle between quadratic step and forces= 79.98 degrees. 1 2 0.00000302 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 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 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 2.60508 2.40846 4.21210 2.65361 2.06226 2.64842 2.65625 2.06558 4.49830 2.65133 2.06899 2.06656 2.87230 2.99906 2.86590 2.87612 2.79268 2.07323 2.06822 2.79245 2.86061 2.91533 2.07738 2.08103 2.06923 2.07504 2.91921 2.07887 2.08023 2.07903 2.08168 2.30528 1.94696 2.03088 1.93407 2.21802 2.13109 2.06305 2.11580 2.07897 2.08842 1.91916 2.02598 2.16211 2.09510 2.12218 2.07494 2.08606 1.86790 2.62892 1.82176 1.86729 2.09622 1.68294 1.83250 2.10963 2.02582 2.05279 2.07668 2.05902 1.98262 1.88703 1.74963 2.11900 2.13622 1.86309 1.93187 1.88905 1.98237 1.94380 1.85268 2.04055 2.03690 2.04723 2.08488 1.98596 1.83133 1.95652 1.90162 1.96860 1.93790 1.86817 1.83347 1.97282 1.91697 1.96986 1.91588 1.85538 2.10936 0.00251 -3.13838 3.13216 -0.00873 -0.00374 -3.13293 -0.94252 -0.04685 3.10110 0.84589 2.18918 3.08485 -0.05038 -2.30559 -0.00009 3.14121 3.14083 -0.00105 -0.54048 2.60189 0.00231 -3.14051 -0.00070 -3.14156 3.14118 0.00032 0.65208 -0.00038 3.14047 -3.14080 0.00006 0.72577 -1.70661 2.79462 0.36225 -1.19404 2.65677 -3.13317 0.00204 2.80155 0.63613 -1.38745 0.70949 -1.45593 2.80367 -0.33681 -2.50223 1.75737 -1.38183 2.73594 0.71236 1.71565 -0.72114 -2.64723 1.19918 -0.36171 -2.79850 1.07916 -2.78770 -2.68507 -0.26875 2.67341 -1.09018 0.26669 2.78628 0.32995 2.47234 -1.74641 -0.79750 1.34489 -2.87386 1.46041 -2.68039 -0.61595 0.54796 2.70296 -1.51141 2.68195 -1.44623 0.62258 -1.51060 0.64440 2.71321 0.20296 1.48769 -2.25535 -0.53530 -2.69220 1.52481 -2.66986 1.45643 -0.60975 1.51651 -0.64039 -2.70657 0.00000 -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 2.60508 2.40846 4.21210 2.65361 2.06226 2.64842 2.65625 2.06558 4.49831 2.65133 2.06899 2.06656 2.87230 2.99906 2.86590 2.87612 2.79268 2.07323 2.06822 2.79245 2.86061 2.91533 2.07738 2.08103 2.06923 2.07504 2.91921 2.07887 2.08023 2.07903 2.08168 2.30528 1.94696 2.03088 1.93407 2.21802 2.13109 2.06305 2.11580 2.07897 2.08842 1.91916 2.02598 2.16211 2.09510 2.12218 2.07494 2.08606 1.86790 2.62892 1.82176 1.86729 2.09622 1.68294 1.83250 2.10963 2.02582 2.05279 2.07668 2.05902 1.98262 1.88703 1.74963 2.11900 2.13622 1.86309 1.93187 1.88905 1.98237 1.94380 1.85268 2.04055 2.03690 2.04723 2.08488 1.98596 1.83133 1.95652 1.90162 1.96860 1.93790 1.86817 1.83347 1.97282 1.91697 1.96986 1.91588 1.85538 2.10936 0.00251 -3.13838 3.13216 -0.00873 -0.00374 -3.13293 -0.94252 -0.04684 3.10111 0.84590 2.18918 3.08486 -0.05038 -2.30559 -0.00009 3.14121 3.14083 -0.00105 -0.54048 2.60189 0.00231 -3.14051 -0.00070 -3.14156 3.14118 0.00032 0.65209 -0.00038 3.14047 -3.14080 0.00006 0.72577 -1.70661 2.79462 0.36224 -1.19404 2.65677 -3.13318 0.00204 2.80155 0.63614 -1.38745 0.70949 -1.45593 2.80368 -0.33681 -2.50223 1.75737 -1.38183 2.73594 0.71236 1.71565 -0.72114 -2.64723 1.19918 -0.36171 -2.79850 1.07916 -2.78770 -2.68507 -0.26875 2.67341 -1.09018 0.26669 2.78628 0.32995 2.47234 -1.74641 -0.79750 1.34489 -2.87386 1.46041 -2.68039 -0.61595 0.54796 2.70296 -1.51141 2.68195 -1.44623 0.62258 -1.51061 0.64440 2.71321 0.20296 1.48769 -2.25535 -0.53530 -2.69220 1.52481 -2.66986 1.45643 -0.60975 1.51651 -0.64039 -2.70657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000018 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.214749e-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 1 1 1 2 2 3 4 4 5 6 6 7 11 11 11 11 12 12 12 13 13 14 14 14 15 15 18 18 18 19 19 2 3 11 4 5 6 7 8 23 7 9 10 12 13 14 15 13 16 17 15 18 19 20 21 22 23 19 24 25 26 27 1.3785 1.2745 2.2289 1.4042 1.0913 1.4015 1.4056 1.0931 2.3804 1.403 1.0949 1.0936 1.52 1.587 1.5166 1.522 1.4778 1.0971 1.0945 1.4777 1.5138 1.5427 1.0993 1.1012 1.095 1.0981 1.5448 1.1001 1.1008 1.1002 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 2 3 3 7 4 4 6 1 1 1 1 12 12 13 14 11 11 13 13 16 11 12 12 15 11 11 11 19 19 20 11 11 13 13 22 13 13 13 19 19 24 14 14 14 18 18 26 5 1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 23 3 11 11 4 5 5 6 7 8 8 23 7 9 9 6 10 10 12 13 14 15 14 15 14 15 16 17 16 17 17 18 15 18 18 19 20 21 20 21 21 22 23 22 23 23 19 24 25 24 25 25 18 26 27 26 27 27 15 132.0831 111.5527 116.3611 110.8141 127.0834 122.1025 118.2039 121.2265 119.116 119.6575 109.9599 116.08 123.8798 120.0402 121.5922 118.8855 119.5223 107.0226 150.6259 104.3792 106.9879 120.1046 96.4252 104.9943 120.8729 116.0709 117.6161 118.9851 117.9729 113.5955 108.1186 100.2462 121.4098 122.3966 106.7471 110.6881 108.2348 113.5812 111.3717 106.1508 116.9149 116.7057 117.2978 119.455 113.787 104.9273 112.1003 108.9549 112.7927 111.0332 107.038 105.0503 113.0342 109.8342 112.8645 109.7716 106.3056 120.8573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 11 11 2 11 2 2 2 2 3 3 3 3 1 1 5 5 1 4 1 1 2 2 8 8 2 3 3 9 9 1 1 14 14 15 15 1 14 1 1 1 12 12 12 13 13 13 15 15 15 1 1 12 12 14 14 16 16 17 17 12 12 18 18 11 11 11 12 12 12 15 15 15 11 11 11 20 20 20 21 21 21 11 13 22 13 13 13 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 18 18 18 18 18 18 18 18 2 2 2 2 3 3 11 11 11 11 11 11 11 11 4 4 4 4 5 5 6 6 7 7 7 7 23 7 7 7 7 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 19 19 19 19 19 19 19 19 4 5 4 5 6 6 12 13 14 15 12 13 14 15 7 8 7 8 23 23 7 9 6 10 6 10 15 4 10 4 10 16 17 16 17 16 17 18 18 19 20 21 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 15 18 15 18 22 23 22 23 19 24 25 19 24 25 19 24 25 18 26 27 18 26 27 18 26 27 5 5 5 14 26 27 14 26 27 14 26 0.1436 -179.8159 179.4594 -0.5 -0.214 -179.5038 -54.0027 -2.6844 177.6801 48.466 125.4306 176.7489 -2.8866 -132.1007 -0.0054 179.9782 179.9564 -0.0599 -30.9673 149.0774 0.1325 -179.9379 -0.0399 -179.9981 179.9765 0.0184 37.3617 -0.022 179.9359 -179.9545 0.0034 41.5834 -97.7814 160.1199 20.7551 -68.4133 152.2219 -179.5175 0.1169 160.5171 36.4477 -79.4951 40.6509 -83.4185 160.6387 -19.2978 -143.3672 100.69 -79.1728 156.7578 40.8151 98.2994 -41.3181 -151.6748 68.7077 -20.7247 -160.3422 61.8316 -159.7232 -153.8432 -15.398 153.1754 -62.4625 15.28 159.6421 18.9047 141.6546 -100.062 -45.6935 77.0564 -164.6601 83.6752 -153.5748 -35.2914 31.3958 154.8684 -86.5973 153.6644 -82.8629 35.6714 -86.5513 36.9214 155.4557 11.6288 85.2385 -129.2221 -30.6704 -154.2515 87.365 -152.9718 83.4471 -34.9364 86.8896 -36.6916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 265 A 252 A 252 423 265 46 46 733.5283859690 27 27 27 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 -0.0194033753 0.000000 1.378549 0.000000 1.274502 2.424832 0.000000 2.290846 1.404229 2.756206 0.000000 2.214857 1.091302 3.414110 2.188968 0.000000 2.297144 2.868619 1.401486 2.451642 3.959851 0.000000 2.624216 2.448304 2.379398 1.405627 3.446953 1.403026 0.000000 3.304324 2.158784 3.849214 1.093060 2.516231 3.433841 2.165887 0.000000 3.311111 3.963230 2.207629 3.438613 5.054514 1.094861 2.169144 4.328087 0.000000 3.717769 3.426936 3.380723 2.157958 4.337741 2.162522 1.093577 2.474765 2.489998 0.000000 2.228948 3.020955 3.019163 4.328152 3.098298 4.360290 4.852874 5.179683 5.223774 5.946313 0.000000 3.043368 3.417638 3.979594 4.747447 3.173956 5.199148 5.480406 5.431065 6.114553 6.537680 1.519958 0.000000 3.694883 4.149320 4.597793 5.543863 3.830213 5.914390 6.277527 6.233880 6.804766 7.361444 1.587035 1.477824 0.000000 2.991176 4.153385 3.188973 5.278572 4.475572 4.581558 5.446401 6.257203 5.194263 6.510444 1.516569 2.631094 2.462535 0.000000 3.044167 3.376445 4.018234 4.724161 3.090843 5.234484 5.489124 5.391696 6.164688 6.547715 1.521979 2.268138 1.477699 2.642958 0.000000 3.068978 2.981409 4.179603 4.265372 2.489530 5.211880 5.208478 4.772868 6.211535 6.208259 2.231511 1.097107 2.226869 3.571744 2.623235 0.000000 3.636474 4.152095 4.348851 5.368981 4.036813 5.550433 5.953710 6.087403 6.364727 6.983274 2.247299 1.094457 2.213394 2.838139 3.263846 1.833776 0.000000 4.734184 5.452408 5.369289 6.807632 5.274409 6.760515 7.357492 7.591003 7.511915 8.450980 2.510857 2.609061 1.513769 2.450310 2.621457 3.570303 2.815035 0.000000 4.379683 5.406624 4.669681 6.627728 5.527775 6.057670 6.895250 7.549939 6.646594 7.965857 2.455262 2.895032 2.425404 1.542725 3.268467 3.986941 2.774953 1.544782 0.000000 2.862026 4.163462 2.686778 5.092274 4.696100 3.999699 5.024510 6.131955 4.475841 6.037643 2.164810 3.096973 3.361507 1.099302 3.528044 3.945002 3.065783 3.408252 2.223818 0.000000 3.280709 4.453756 3.334983 5.493980 4.831670 4.653838 5.571596 6.481565 5.188657 6.602205 2.134921 3.507290 3.033120 1.101235 2.777270 4.358122 3.882056 2.931356 2.197939 1.759168 0.000000 3.636095 4.093459 4.409361 5.335448 3.923011 5.609066 5.970110 6.029362 6.449643 7.002902 2.241474 3.258402 2.206068 2.843779 1.094990 3.713867 4.160497 2.823165 3.438095 3.814038 2.561710 0.000000 3.078407 2.937818 4.227450 4.243880 2.380398 5.257519 5.225335 4.729738 6.272263 6.226164 2.241492 2.635180 2.232741 3.586925 1.098062 2.516637 3.726306 3.583427 4.298761 4.333269 3.734122 1.837026 0.000000 5.608226 6.236420 6.281504 7.607134 5.958728 7.661876 8.217912 8.338135 8.421594 9.307681 3.404073 3.054844 2.180539 3.400617 3.502626 3.934914 3.013418 1.100091 2.216582 4.236582 3.982939 3.793781 4.330946 0.000000 5.229756 5.935837 5.837768 7.278014 5.743710 7.215698 7.821444 8.050063 7.945996 8.907256 3.082274 3.490702 2.141454 2.930338 2.758983 4.361729 3.862795 1.100809 2.195174 3.984243 3.010906 2.540074 3.737689 1.769642 0.000000 5.204804 6.319725 5.319203 7.488679 6.504838 6.676636 7.635986 8.450028 7.143620 8.684674 3.406676 3.990863 3.379074 2.217791 4.080276 5.079336 3.843769 2.217532 1.100174 2.758463 2.460672 3.995656 5.160343 2.752096 2.453012 0.000000 4.667952 5.664849 4.920219 6.842086 5.794388 6.254934 7.086724 7.751064 6.814998 8.134032 2.922847 2.906666 2.898018 2.178691 3.967858 3.974239 2.372966 2.179698 1.101575 2.438146 3.070977 4.348511 4.890684 2.423184 3.067535 1.761923 0.000000 C13H14 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;18;19;5;8;9;10;16;17;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2534,.0567,-.0283;-1.8602,-1.1784,.053;-1.7264,1.2392,-.0768;-3.2579,-1.0468,.0817;-1.3684,-2.1518,.0928;-3.1187,1.3973,-.0509;-3.8721,.2165,.0303;-3.8757,-1.9464,.145;-3.6236,2.368,-.0889;-4.9639,.2745,.0551;.9681,-.1225,-.056;1.3637,-.941,1.1622;2.2853,-1.0055,.0087;1.4593,1.3045,-.2059;1.3159,-1.1811,-1.0927;.7309,-1.8087,1.3863;1.6936,-.3976,2.0531;3.4782,-.08,-.1007;2.9306,1.3192,.2579;.8149,1.9977,.3533;1.3696,1.5902,-1.2656;1.6129,-.8248,-2.0846;.6811,-2.0768,-1.1155;4.3065,-.3936,.5519;3.8555,-.1036,-1.1345;3.5155,2.1353,-.1918;2.9773,1.4695,1.3482; 2.1167878 0.4682666 0.4144557 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= 264 264 264 264 264 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -503.066255931845 -503.066255932 1 0.0000 4.971315300642e+02 -2.629163843448e+03 8.954570748586e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078202 LenY= 3221007536 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8131 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735987. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.12D+02 6.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 3.16D+01 7.86D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 6.89D-01 9.61D-02. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 5.78D-03 6.54D-03. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 4.51D-05 4.75D-04. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 2.38D-07 3.99D-05. 69 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 1.15D-09 2.12D-06. 23 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 5.15D-12 3.21D-07. 3 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 3.36D-14 2.00D-08. 2 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 1.74D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 583 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.139 -16.573 136.927 0.272 -1.513 88.667 198.834 -29.287 185.783 0.562 -3.420 109.158 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 C C C C H C C 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 13 13 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 -0.00012 0.00004 0.00026 -0.00003 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00009 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 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