Gaussian 16 GINC-N6362 ZW519 F-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 43 43 238 (5D, 7F) def2SVP 72 72 72 C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;18;20;5;8;9;10;15;16;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8913,.1563,.1046;1.7566,1.1702,.505;1.1783,-1.0318,-.415;3.1143,.871,.3698;1.4285,2.1271,.9234;2.55,-1.3245,-.5135;3.5068,-.3732,-.1395;3.8636,1.6066,.6728;2.9015,-2.2883,-.9031;4.5728,-.5958,-.247;-.8513,.5663,.3714;-1.1081,.6807,-1.1866;-2.3275,1.033,-.5497;-1.4464,-.6142,1.1509;-.712,1.4969,.9268;-.9444,-.3108,-1.6292;-.5141,1.4699,-1.6525;-3.3604,-.0012,-.1991;-2.5739,2.0932,-.4432;-2.5896,-1.2104,.331;-1.8278,-.2403,2.1143;-.6691,-1.3639,1.3479;-3.9764,-.2416,-1.0825;-4.0361,.4038,.5697;-2.1734,-1.8047,-.4966;-3.223,-1.8859,.9228; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9697239.1.houk_pod_xgold.q/Gau-13571.inp" -scrdir="/work/9697239.1.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 F-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 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 1 1 12 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 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 1 1 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 12 12 12 13 13 14 14 14 18 18 18 20 20 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 13 16 17 18 19 20 21 22 20 23 24 25 26 1.3917 1.3281 1.8099 1.3969 1.0947 1.406 1.4005 1.0928 1.4002 1.0975 1.0943 1.5832 1.8015 1.5348 1.0926 1.4201 1.098 1.0922 1.5031 1.0938 1.5279 1.1015 1.0977 1.5288 1.1035 1.1007 1.1007 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 1 12 12 13 13 14 11 11 13 13 16 11 11 12 12 18 11 11 11 20 20 21 13 13 13 20 20 23 14 14 14 18 18 25 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 15 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 18 25 26 25 26 26 129.0381 113.0245 117.9334 114.8642 124.0843 121.0305 115.1206 119.8578 119.6998 120.4391 120.4341 121.3444 118.208 120.6091 119.3056 120.0849 91.573 140.5527 105.8997 98.3444 119.5037 117.3482 98.1172 98.2676 116.5129 107.8933 112.5623 122.1969 118.6248 113.5462 105.4053 112.6987 121.6035 118.5311 119.2998 108.5242 108.5036 109.9894 110.0382 111.0775 108.6707 106.173 110.2899 109.369 112.7537 110.9925 107.2572 104.7577 109.3425 112.4636 110.9151 112.4801 106.9137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 11 11 2 11 2 2 2 2 3 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 14 14 15 15 1 1 14 14 15 15 1 1 1 12 12 12 13 13 13 15 15 15 16 16 17 17 11 11 11 12 12 12 19 19 19 11 11 11 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 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 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 4 5 4 5 6 6 12 13 14 15 12 13 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 16 17 16 17 18 19 18 19 18 19 20 21 22 20 21 22 20 21 22 20 21 22 18 19 18 19 20 23 24 20 23 24 20 23 24 18 25 26 18 25 26 18 25 26 14 25 26 14 25 26 14 25 26 -1.8845 179.7748 177.3579 -0.9827 3.3018 -175.909 110.3981 106.4773 -128.2639 -7.5398 -70.2679 -74.1887 51.0701 171.7942 0.1136 -179.2328 178.5098 -0.8367 -2.9921 178.3678 -0.1242 179.6467 179.2174 -1.0118 1.6229 -178.1462 -179.695 0.5359 64.0669 -62.0002 -45.228 -171.2951 164.2998 38.2327 123.1581 -105.1219 -4.3506 127.3694 -122.7997 8.9203 -120.718 119.7307 0.9825 -19.5327 -139.0841 102.1678 27.6769 -91.8744 149.3774 131.1786 11.6273 -107.1208 12.3951 -158.9173 164.216 -7.0964 -20.1388 -142.5893 99.6854 40.7628 -81.6877 160.587 -147.9899 89.5596 -28.1657 -43.0611 75.8672 -165.5265 75.5249 -165.5468 -46.9404 -164.0931 -45.1648 73.4416 38.3458 -79.5162 160.8004 159.2208 41.3588 -78.3246 -80.4146 161.7234 42.04 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 250 A 238 A 398 250 660.6186248400 26 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 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01835 0.00061 0.00112 0.00432 0.01194 0.01333 0.01430 0.01537 0.01818 0.01824 0.02032 0.02293 0.02549 0.02606 0.02690 0.02773 0.03196 0.03481 0.03570 0.03848 0.03906 0.04026 0.04053 0.04358 0.04509 0.05118 0.05443 0.06182 0.06277 0.06460 0.06970 0.07522 0.08138 0.09008 0.09655 0.10848 0.11442 0.11925 0.12356 0.12650 0.13130 0.13958 0.19428 0.19884 0.20264 0.21345 0.22170 0.25505 0.26152 0.27993 0.29831 0.31321 0.33582 0.33853 0.34118 0.34236 0.34692 0.34729 0.34741 0.34966 0.35324 0.35613 0.35923 0.35964 0.36130 0.36266 0.36325 0.42253 0.43408 0.48433 0.51047 0.58717 4.950900800e-15 0.00000000e+00 Linear search 1 0.00000062 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 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 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 2.63002 2.50972 3.42030 2.63973 2.06872 2.65689 2.64663 2.06516 2.64592 2.07389 2.06785 2.99189 3.40433 2.90026 2.06475 2.68354 2.07500 2.06389 2.84050 2.06690 2.88737 2.08154 2.07439 2.88905 2.08529 2.08010 2.07997 2.07679 2.25215 1.97264 2.05832 2.00475 2.16568 2.11238 2.00923 2.09192 2.08916 2.10206 2.10197 2.11786 2.06312 2.10503 2.08227 2.09588 1.59827 2.45313 1.84828 1.71642 2.08572 2.04812 1.71248 1.71508 2.03354 1.88309 1.96460 2.13273 2.07040 1.98175 1.83967 1.96697 2.12240 2.06875 2.08217 1.89411 1.89375 1.91968 1.92054 1.93867 1.89666 1.85307 1.92493 1.90885 1.96792 1.93718 1.87199 1.82837 1.90839 1.96286 1.93583 1.96315 1.86599 -0.03290 3.13765 3.09548 -0.01715 0.05764 -3.07019 1.92683 1.85836 -2.23862 -0.13158 -1.22638 -1.29485 0.89136 2.99839 0.00199 -3.12820 3.11559 -0.01460 -0.05223 3.11310 -0.00217 3.13542 3.12793 -0.01766 0.02833 -3.10924 -3.13627 0.00935 1.11822 -1.08208 -0.78933 -2.98962 2.86761 0.66732 2.14958 -1.83466 -0.07588 2.22306 -2.14321 0.15573 -2.10701 2.08960 0.01706 -0.34099 -2.42756 1.78309 0.48300 -1.60358 2.60707 2.28943 0.20286 -1.86968 0.21635 -2.77363 2.86611 -0.12387 -0.35152 -2.48869 1.73980 0.71141 -1.42576 2.80273 -2.58294 1.56307 -0.49162 -0.75151 1.32418 -2.88894 1.31821 -2.88928 -0.81922 -2.86392 -0.78823 1.28184 0.66926 -1.38783 2.80650 2.77893 0.72185 -1.36701 -1.40350 2.82260 0.73374 -0.00000 -0.00000 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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1.90839 1.96286 1.93583 1.96315 1.86599 -0.03290 3.13765 3.09548 -0.01715 0.05764 -3.07019 1.92684 1.85836 -2.23861 -0.13158 -1.22638 -1.29485 0.89136 2.99839 0.00199 -3.12820 3.11559 -0.01460 -0.05223 3.11310 -0.00217 3.13542 3.12793 -0.01766 0.02833 -3.10924 -3.13627 0.00935 1.11822 -1.08208 -0.78933 -2.98962 2.86761 0.66732 2.14959 -1.83466 -0.07588 2.22306 -2.14321 0.15573 -2.10701 2.08960 0.01706 -0.34099 -2.42756 1.78308 0.48300 -1.60358 2.60707 2.28943 0.20286 -1.86968 0.21635 -2.77363 2.86611 -0.12387 -0.35152 -2.48869 1.73980 0.71141 -1.42576 2.80273 -2.58294 1.56307 -0.49162 -0.75151 1.32418 -2.88894 1.31821 -2.88928 -0.81922 -2.86392 -0.78823 1.28184 0.66926 -1.38783 2.80650 2.77893 0.72185 -1.36701 -1.40350 2.82260 0.73374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.404198e-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 R26 R27 R28 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 12 12 12 13 13 14 14 14 18 18 18 20 20 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 13 16 17 18 19 20 21 22 20 23 24 25 26 1.3917 1.3281 1.8099 1.3969 1.0947 1.406 1.4005 1.0928 1.4002 1.0975 1.0943 1.5832 1.8015 1.5348 1.0926 1.4201 1.098 1.0922 1.5031 1.0938 1.5279 1.1015 1.0977 1.5288 1.1035 1.1007 1.1007 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 1 12 12 13 13 14 11 11 13 13 16 11 11 12 12 18 11 11 11 20 20 21 13 13 13 20 20 23 14 14 14 18 18 25 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 15 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 18 25 26 25 26 26 129.0386 113.0242 117.9332 114.8638 124.0846 121.0306 115.1205 119.8579 119.6998 120.4391 120.4339 121.3445 118.2081 120.6091 119.3056 120.0849 91.5741 140.5541 105.8988 98.3439 119.5028 117.3488 98.1179 98.2666 116.5133 107.8933 112.5631 122.1966 118.6249 113.5462 105.4052 112.6989 121.6043 118.5306 119.2996 108.5245 108.5036 109.9893 110.0386 111.0774 108.6704 106.1731 110.2902 109.3688 112.7538 110.9924 107.257 104.7581 109.3427 112.4636 110.9149 112.4801 106.9134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 11 11 2 11 2 2 2 2 3 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 14 14 15 15 1 1 14 14 15 15 1 1 1 12 12 12 13 13 13 15 15 15 16 16 17 17 11 11 11 12 12 12 19 19 19 11 11 11 21 21 21 22 22 22 13 13 13 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 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 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 4 5 4 5 6 6 12 13 14 15 12 13 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 16 17 16 17 18 19 18 19 18 19 20 21 22 20 21 22 20 21 22 20 21 22 18 19 18 19 20 23 24 20 23 24 20 23 24 18 25 26 18 25 26 18 25 26 14 25 26 14 25 26 14 25 -1.8852 179.7744 177.3577 -0.9828 3.3024 -175.9088 110.3995 106.4763 -128.2632 -7.5392 -70.2662 -74.1894 51.0711 171.7951 0.1139 -179.2326 178.51 -0.8365 -2.9924 178.3677 -0.1243 179.6466 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0182610402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 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AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;18;20;5;8;9;10;15;16;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8913,-.1563,.1046;-1.7566,-1.1702,.505;-1.1784,1.0318,-.415;-3.1143,-.871,.3699;-1.4284,-2.1271,.9234;-2.55,1.3245,-.5135;-3.5069,.3732,-.1395;-3.8636,-1.6066,.6729;-2.9015,2.2883,-.9031;-4.5728,.5958,-.247;.8513,-.5663,.3714;1.1081,-.6806,-1.1867;2.3275,-1.0329,-.5497;1.4464,.6142,1.1509;.712,-1.4969,.9268;.9444,.3108,-1.6292;.5141,-1.4699,-1.6525;3.3605,.0011,-.1991;2.5739,-2.0932,-.4432;2.5897,1.2103,.3311;1.8277,.2404,2.1143;.6691,1.3639,1.3478;3.9765,.2415,-1.0824;4.0361,-.4038,.5698;2.1735,1.8047,-.4966;3.223,1.8859,.9229; 2.4751093 0.5562325 0.5171676 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 1 0.0000 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624579. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.27D+02 5.53D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.66D+01 6.25D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 5.27D-01 6.73D-02. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 4.49D-03 7.20D-03. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 4.10D-05 5.15D-04. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 2.56D-07 3.75D-05. 67 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.26D-09 2.08D-06. 21 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 5.68D-12 4.88D-07. 3 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 3.96D-14 3.21D-08. 1 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 2.56D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 560 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.115 -16.599 122.942 -3.381 -9.578 88.087 202.554 -25.791 163.281 -3.348 -18.168 110.350 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 C C C C H C C H H H C C C C H H H C H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00013 0.00005 0.00042 -0.00002 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00011 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00015 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 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0.000000 -0.000000 0.000000 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 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.8775 -0.4502 -0.1654 0.2316 0.0958 0.9681 0.42 0.8878 -0.1883 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 1 C 13 0.6543 0.0564 0.7541 -0.5163 0.7619 0.391 0.5525 0.6452 -0.5277 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 2 C 13 -0.6203 0.7097 -0.334 0.1846 0.5459 0.8173 0.7624 0.4453 -0.4696 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 3 C 13 0.5422 0.1712 0.8226 0.8281 -0.2744 -0.4888 0.142 0.9463 -0.2906 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 4 C 13 0.6158 0.765 -0.1886 -0.3362 0.4716 0.8152 0.7126 -0.4385 0.5476 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 5 H 1 0.1623 0.7749 0.6109 0.1329 -0.6307 0.7646 0.9777 -0.0429 -0.2053 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 C 13 0.7961 -0.4706 0.3804 -0.2091 0.3759 0.9028 0.5679 0.7983 -0.2008 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 C 13 0.9331 0.3023 0.1945 -0.2223 0.0601 0.9731 -0.2825 0.9513 -0.1233 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 -0.2665 -0.344 0.9004 0.4878 0.7576 0.4338 0.8313 -0.5547 0.0341 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.2615 -0.0213 0.965 -0.1127 0.9922 0.0525 0.9586 0.1225 -0.2571 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 H 1 -0.6628 0.2542 0.7043 0.6506 0.661 0.3738 -0.3706 0.706 -0.6035 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 C 13 0.7306 -0.2716 -0.6265 0.6197 0.6491 0.4412 -0.2869 0.7106 -0.6425 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 C 13 0.937 -0.2281 -0.2647 0.2689 0.9545 0.1293 0.2231 -0.1923 0.9556 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 C 13 0.9698 0.2289 0.0844 -0.0208 -0.267 0.9635 -0.2431 0.9361 0.2542 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 C 13 0.1189 -0.6156 0.779 0.9456 -0.169 -0.2779 0.3028 0.7697 0.5621 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 H 1 -0.1335 -0.6664 0.7335 0.7105 0.4516 0.5397 0.6909 -0.5932 -0.4132 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 0.2825 0.6462 0.709 0.8774 0.1247 -0.4632 -0.3877 0.7529 -0.5318 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.7149 0.6681 0.2062 -0.5109 0.2978 0.8065 -0.4774 0.6819 -0.5542 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 C 13 0.9457 0.1314 -0.2973 0.2999 5.0E-4 0.954 -0.1255 0.9913 0.0389 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 0.7291 -0.0661 -0.6812 0.5379 0.6707 0.5107 -0.4231 0.7388 -0.5246 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 C 13 0.5251 0.6289 0.5734 0.8162 -0.1814 -0.5486 -0.241 0.756 -0.6085 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 0.193 0.9422 0.2739 0.7084 0.0593 -0.7033 0.6789 -0.3298 0.656 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 22 H 1 -0.578 -0.2701 0.77 0.6021 0.4957 0.6259 -0.5508 0.8254 -0.1239 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 23 H 1 0.8195 -0.0549 0.5704 0.4182 0.7378 -0.5298 -0.3918 0.6727 0.6277 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 0.0566 0.9371 -0.3444 0.0205 0.3438 0.9388 0.9982 -0.0602 2.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 H 1 1.97911498e+00 -1.20197400e+00 1.38916336e-01 2.06115141e+02 -1.65985571e+01 1.22941643e+02 -3.38130565e+00 -9.57838464e+00 8.80868197e+01 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 6 6 6 6 1 6 6 1 1 1 6 6 6 6 1 1 1 6 1 6 1 1 1 1 1 1 0.000000610 -0.000000417 0.000002112 -0.000001194 0.000000099 -0.000001143 -0.000000898 -0.000001211 -0.000001278 0.000000497 0.000000018 -0.000000518 0.000000463 0.000000264 -0.000000994 -0.000000228 -0.000000188 0.000000924 0.000000395 -0.000001006 -0.000000922 0.000000156 -0.000000389 -0.000001207 -0.000000294 -0.000000926 0.000000201 -0.000000441 -0.000000463 -0.000000616 0.000002636 0.000000950 0.000001037 0.000001787 0.000000091 -0.000002087 -0.000003212 -0.000000681 -0.000000060 0.000000740 0.000000125 -0.000000234 -0.000000867 0.000000618 -0.000000676 -0.000001101 -0.000000220 0.000000417 0.000000204 -0.000000381 -0.000001003 0.000000603 0.000000820 0.000000683 0.000000428 -0.000000055 -0.000000347 -0.000000505 0.000000482 0.000000998 0.000000690 0.000000741 0.000000763 0.000000366 0.000000545 0.000000726 -0.000000519 0.000000062 0.000000718 0.000000141 0.000000431 0.000000493 -0.000000443 0.000000056 0.000001043 -0.000000014 0.000000633 0.000000970 0.000003212 0.000000889 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -464.857828392095 -464.916493388698 -0.058664996604 -464.981812712809 -0.065319324111 -465.010942827902 -0.029130115094 -465.014600847796 -0.003658019893 -465.016914109203 -0.002313261407 -465.018092435633 -0.001178326430 -465.018847020464 -0.000754584830 -465.019891860366 -0.001044839902 -465.020670515037 -0.000778654671 -465.020955553130 -0.000285038092 -465.021088185991 -0.000132632862 -465.021159218490 -0.000071032499 -465.021182385091 -0.000023166601 -465.021184811506 -0.000002426415 -465.021185381639 -0.000000570133 -465.021185542196 -0.000000160557 -465.021185656420 -0.000000114224 -465.021185674840 -0.000000018420 -465.021185678252 -0.000000003411 -465.021185678689 -0.000000000438 -465.021185678789 -0.000000000099 -465.021185678821 -0.000000000033 -465.021185678823 -0.000000000002 -465.021185678834 -0.000000000011 -465.021185678824 0.000000000010 -465.021185679 26 -0.0000 4.595223446719e+02 -2.395511952074e+03 8.103696988497e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221093998 LenY= 3221031057 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624579. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.27D+02 5.53D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.66D+01 6.25D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 5.27D-01 6.73D-02. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 4.49D-03 7.20D-03. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 4.10D-05 5.15D-04. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 2.56D-07 3.75D-05. 65 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.26D-09 2.08D-06. 19 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 5.22D-12 1.42D-07. 4 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 2.37D-14 1.95D-08. 1 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 1.44D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.25D-15 Solved reduced A of dimension 557 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.05 Bohr**3. 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-464.833875 147.145 40.635 101.284 0.000 0.000 0.000 0.889 2.981 41.084 0.889 2.981 30.491 145.367 34.673 29.709 1 0.594 1.983 5.673 2 0.595 1.979 5.006 3 0.604 1.947 3.413 4 0.625 1.882 2.456 5 0.654 1.789 1.847 6 0.668 1.747 1.665 7 0.695 1.668 1.400 8 0.767 1.466 0.956 9 0.776 1.444 0.919 10 0.800 1.383 0.827 11 0.875 1.205 0.610 12 0.929 1.090 0.499 13 0.946 1.056 0.470 14 0.974 1.002 0.426 15 0.977 0.995 0.420 0.696510e-86 -86.157072 -198.383991 0.981181e+17 16.991749 39.124948 0.122076e+04 3.086631 7.107231 0.100000e+01 0.000000 0.000000 0.781432e+08 7.892891 18.174053 0.102855e+07 6.012227 13.843664 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0303 -3.0550 0.3531 5.8959 -66.1295 -71.4257 -73.5520 0.2902 -0.8887 0.4136 4.2395 -1.0566 -3.1829 0.2902 -0.8887 0.4136 25.3979 -13.9210 0.2824 8.9753 -2.8335 0.4308 13.4304 -2.7323 2.5694 4.1039 -2292.2870 -476.1382 -285.2603 1.7023 -1.0981 -1.1787 0.8343 0.6082 5.4421 -463.9863 -464.7332 -125.8898 -12.4280 -1.5498 4.9331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -465.0211857 0. 0. 0. 3.043E-9 4.488E-7 0.2242523 0.2344903 -464.7866954 -464.7857512 -464.8338745 C01 [X(C12H14)] -1.979082 1.2019335 0.1389262 1.4047958 -0.2404698 0.0938408 -1.5679924 0.6416671 0.0124512 -0.5960482 0.1853713 -0.0540138 -0.1466011 -0.0147964 -0.0470123 0.2912951 0.0718415 0.1040631 -0.0445795 0.107436 -0.0583992 -0.2232087 -0.2529534 -0.0216625 1.5545239 -1.1775367 -0.0622566 0.5017074 -0.3217815 -0.3555555 -0.1311274 0.0822314 0.0270407 -0.0869301 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0.000000558 -0.000000208 0.000000014 0.000000695 0.000000126 0.000000612 0.000000471 -0.000000290 0.000000026 0.000000969 -0.000000065 0.000000649 0.000001157 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;18;20;5;8;9;10;15;16;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8913,.1563,.1046;1.7566,1.1702,.505;1.1784,-1.0318,-.415;3.1143,.871,.3699;1.4284,2.1271,.9234;2.55,-1.3245,-.5135;3.5069,-.3732,-.1395;3.8636,1.6066,.6729;2.9015,-2.2883,-.9031;4.5728,-.5957,-.247;-.8513,.5663,.3714;-1.1081,.6806,-1.1867;-2.3275,1.0329,-.5497;-1.4464,-.6142,1.1509;-.712,1.4969,.9268;-.9444,-.3108,-1.6292;-.5141,1.4699,-1.6525;-3.3605,-.0011,-.1991;-2.5739,2.0932,-.4432;-2.5897,-1.2103,.331;-1.8277,-.2404,2.1143;-.6691,-1.3639,1.3478;-3.9765,-.2415,-1.0824;-4.0361,.4038,.5698;-2.1735,-1.8047,-.4966;-3.223,-1.8859,.9229; Gaussian 16 GINC-N6362 ZW519 F-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 72 C1[X(C12H14)] 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;18;20;5;8;9;10;15;16;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8913,.1563,.1046;1.7566,1.1702,.505;1.1784,-1.0318,-.415;3.1143,.871,.3699;1.4284,2.1271,.9234;2.55,-1.3245,-.5135;3.5069,-.3732,-.1395;3.8636,1.6066,.6729;2.9015,-2.2883,-.9031;4.5728,-.5957,-.247;-.8513,.5663,.3714;-1.1081,.6806,-1.1867;-2.3275,1.0329,-.5497;-1.4464,-.6142,1.1509;-.712,1.4969,.9268;-.9444,-.3108,-1.6292;-.5141,1.4699,-1.6525;-3.3605,-.0011,-.1991;-2.5739,2.0932,-.4432;-2.5897,-1.2103,.3311;-1.8277,-.2404,2.1143;-.6691,-1.3639,1.3478;-3.9765,-.2415,-1.0824;-4.0361,.4038,.5698;-2.1735,-1.8047,-.4966;-3.223,-1.8859,.9229; F-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 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 1 1 12 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 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 1 1 1 0 1 0 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 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9697239.1.houk_pod_xgold.q/Gau-13572.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 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 12 12 12 13 13 14 14 14 18 18 18 20 20 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 13 16 17 18 19 20 21 22 20 23 24 25 26 1.3917 1.3281 1.8099 1.3969 1.0947 1.406 1.4005 1.0928 1.4002 1.0975 1.0943 1.5832 1.8015 1.5348 1.0926 1.4201 1.098 1.0922 1.5031 1.0938 1.5279 1.1015 1.0977 1.5288 1.1035 1.1007 1.1007 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 1 12 12 13 13 14 11 11 13 13 16 11 11 12 12 18 11 11 11 20 20 21 13 13 13 20 20 23 14 14 14 18 18 25 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 15 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 18 25 26 25 26 26 129.0386 113.0242 117.9332 114.8638 124.0846 121.0306 115.1205 119.8579 119.6998 120.4391 120.4339 121.3445 118.2081 120.6091 119.3056 120.0849 91.5741 140.5541 105.8988 98.3439 119.5028 117.3488 98.1179 98.2666 116.5133 107.8933 112.5631 122.1966 118.6249 113.5462 105.4052 112.6989 121.6043 118.5306 119.2996 108.5245 108.5036 109.9893 110.0386 111.0774 108.6704 106.1731 110.2902 109.3688 112.7538 110.9924 107.257 104.7581 109.3427 112.4636 110.9149 112.4801 106.9134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 11 11 2 11 2 2 2 2 3 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 14 14 15 15 1 1 14 14 15 15 1 1 1 12 12 12 13 13 13 15 15 15 16 16 17 17 11 11 11 12 12 12 19 19 19 11 11 11 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 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 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 18 18 18 18 18 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-80.4145 161.7232 42.0403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01835 0.00061 0.00112 0.00432 0.01194 0.01333 0.01430 0.01537 0.01818 0.01824 0.02032 0.02293 0.02549 0.02606 0.02690 0.02773 0.03196 0.03481 0.03570 0.03848 0.03906 0.04026 0.04053 0.04358 0.04509 0.05118 0.05443 0.06182 0.06277 0.06460 0.06970 0.07522 0.08138 0.09008 0.09655 0.10848 0.11442 0.11925 0.12356 0.12650 0.13130 0.13958 0.19428 0.19884 0.20264 0.21345 0.22170 0.25505 0.26152 0.27993 0.29831 0.31321 0.33582 0.33853 0.34118 0.34236 0.34692 0.34729 0.34741 0.34966 0.35324 0.35613 0.35923 0.35964 0.36130 0.36266 0.36325 0.42253 0.43408 0.48433 0.51047 0.58717 R3 R13 D34 D31 D51 1 -0.61932 0.38089 0.20516 -0.20159 -0.17148 D52 D44 D50 D46 D45 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000065 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 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 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 2.63002 2.50972 3.42030 2.63973 2.06872 2.65689 2.64663 2.06516 2.64592 2.07389 2.06785 2.99189 3.40433 2.90026 2.06475 2.68354 2.07500 2.06389 2.84050 2.06690 2.88737 2.08154 2.07439 2.88905 2.08529 2.08010 2.07997 2.07679 2.25215 1.97264 2.05832 2.00475 2.16568 2.11238 2.00923 2.09192 2.08916 2.10206 2.10197 2.11786 2.06312 2.10503 2.08227 2.09588 1.59827 2.45313 1.84828 1.71642 2.08572 2.04812 1.71248 1.71508 2.03354 1.88309 1.96460 2.13273 2.07040 1.98175 1.83967 1.96697 2.12240 2.06875 2.08217 1.89411 1.89375 1.91968 1.92054 1.93867 1.89666 1.85307 1.92493 1.90885 1.96792 1.93718 1.87199 1.82837 1.90839 1.96286 1.93583 1.96315 1.86599 -0.03290 3.13765 3.09548 -0.01715 0.05764 -3.07019 1.92683 1.85836 -2.23862 -0.13158 -1.22638 -1.29485 0.89136 2.99839 0.00199 -3.12820 3.11559 -0.01460 -0.05223 3.11310 -0.00217 3.13542 3.12793 -0.01766 0.02833 -3.10924 -3.13627 0.00935 1.11822 -1.08208 -0.78933 -2.98962 2.86761 0.66732 2.14958 -1.83466 -0.07588 2.22306 -2.14321 0.15573 -2.10701 2.08960 0.01706 -0.34099 -2.42756 1.78309 0.48300 -1.60358 2.60707 2.28943 0.20286 -1.86968 0.21635 -2.77363 2.86611 -0.12387 -0.35152 -2.48869 1.73980 0.71141 -1.42576 2.80273 -2.58294 1.56307 -0.49162 -0.75151 1.32418 -2.88894 1.31821 -2.88928 -0.81922 -2.86392 -0.78823 1.28184 0.66926 -1.38783 2.80650 2.77893 0.72185 -1.36701 -1.40350 2.82260 0.73374 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.63002 2.50972 3.42030 2.63973 2.06872 2.65689 2.64663 2.06516 2.64592 2.07389 2.06785 2.99189 3.40433 2.90026 2.06475 2.68354 2.07500 2.06389 2.84050 2.06690 2.88737 2.08154 2.07439 2.88905 2.08529 2.08010 2.07997 2.07679 2.25215 1.97264 2.05832 2.00475 2.16568 2.11238 2.00923 2.09192 2.08916 2.10206 2.10197 2.11786 2.06312 2.10503 2.08227 2.09588 1.59827 2.45313 1.84828 1.71642 2.08572 2.04812 1.71248 1.71508 2.03354 1.88309 1.96460 2.13273 2.07040 1.98175 1.83967 1.96697 2.12240 2.06875 2.08217 1.89411 1.89375 1.91968 1.92054 1.93867 1.89666 1.85307 1.92493 1.90885 1.96792 1.93718 1.87199 1.82837 1.90839 1.96286 1.93583 1.96315 1.86599 -0.03290 3.13765 3.09548 -0.01715 0.05764 -3.07019 1.92684 1.85836 -2.23861 -0.13158 -1.22638 -1.29485 0.89136 2.99839 0.00199 -3.12820 3.11559 -0.01460 -0.05223 3.11310 -0.00217 3.13542 3.12793 -0.01766 0.02833 -3.10924 -3.13627 0.00935 1.11822 -1.08208 -0.78933 -2.98962 2.86761 0.66732 2.14959 -1.83466 -0.07588 2.22306 -2.14321 0.15573 -2.10701 2.08960 0.01706 -0.34099 -2.42756 1.78308 0.48300 -1.60358 2.60707 2.28943 0.20286 -1.86968 0.21635 -2.77363 2.86611 -0.12387 -0.35152 -2.48869 1.73980 0.71141 -1.42576 2.80273 -2.58294 1.56307 -0.49162 -0.75151 1.32418 -2.88894 1.31821 -2.88928 -0.81922 -2.86392 -0.78823 1.28184 0.66926 -1.38783 2.80650 2.77893 0.72185 -1.36701 -1.40350 2.82260 0.73374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.664088e-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 R26 R27 R28 1 1 1 2 2 3 4 4 6 6 7 11 11 11 11 12 12 12 13 13 14 14 14 18 18 18 20 20 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 13 16 17 18 19 20 21 22 20 23 24 25 26 1.3917 1.3281 1.8099 1.3969 1.0947 1.406 1.4005 1.0928 1.4002 1.0975 1.0943 1.5832 1.8015 1.5348 1.0926 1.4201 1.098 1.0922 1.5031 1.0938 1.5279 1.1015 1.0977 1.5288 1.1035 1.1007 1.1007 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 1 12 12 13 13 14 11 11 13 13 16 11 11 12 12 18 11 11 11 20 20 21 13 13 13 20 20 23 14 14 14 18 18 25 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 15 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 18 25 26 25 26 26 129.0386 113.0242 117.9332 114.8638 124.0846 121.0306 115.1205 119.8579 119.6998 120.4391 120.4339 121.3445 118.2081 120.6091 119.3056 120.0849 91.5741 140.5541 105.8988 98.3439 119.5028 117.3488 98.1179 98.2666 116.5133 107.8933 112.5631 122.1966 118.6249 113.5462 105.4052 112.6989 121.6043 118.5306 119.2996 108.5245 108.5036 109.9893 110.0386 111.0774 108.6704 106.1731 110.2902 109.3688 112.7538 110.9924 107.257 104.7581 109.3427 112.4636 110.9149 112.4801 106.9134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 11 11 2 11 2 2 2 2 3 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 14 14 15 15 1 1 14 14 15 15 1 1 1 12 12 12 13 13 13 15 15 15 16 16 17 17 11 11 11 12 12 12 19 19 19 11 11 11 21 21 21 22 22 22 13 13 13 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 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 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 4 5 4 5 6 6 12 13 14 15 12 13 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 16 17 16 17 18 19 18 19 18 19 20 21 22 20 21 22 20 21 22 20 21 22 18 19 18 19 20 23 24 20 23 24 20 23 24 18 25 26 18 25 26 18 25 26 14 25 26 14 25 26 14 25 -1.8852 179.7744 177.3577 -0.9828 3.3024 -175.9088 110.3995 106.4763 -128.2632 -7.5392 -70.2662 -74.1894 51.0711 171.7951 0.1139 -179.2326 178.51 -0.8365 -2.9924 178.3677 -0.1243 179.6466 179.2174 -1.0118 1.6229 -178.1461 -179.6952 0.5358 64.0692 -61.9984 -45.2252 -171.2928 164.3021 38.2345 123.1621 -105.1182 -4.3476 127.3721 -122.797 8.9226 -120.7229 119.7252 0.9776 -19.5372 -139.0891 102.1633 27.6737 -91.8783 149.3741 131.1747 11.6228 -107.1248 12.3959 -158.917 164.2159 -7.097 -20.1406 -142.5915 99.6834 40.7607 -81.6902 160.5847 -147.9916 89.5575 -28.1676 -43.0586 75.8697 -165.5241 75.5279 -165.5438 -46.9376 -164.0905 -45.1622 73.444 38.3457 -79.5166 160.8006 159.2212 41.3589 -78.324 -80.4145 161.7232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 250 A 238 A 238 398 250 43 43 660.6169837970 26 26 26 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 -0.0182609232 0.000000 1.391745 0.000000 1.328087 2.455426 0.000000 2.350127 1.396887 2.825681 0.000000 2.200687 1.094717 3.439777 2.174002 0.000000 2.307797 2.808917 1.405964 2.432883 3.903290 0.000000 2.679754 2.420904 2.435471 1.400537 3.420635 1.400158 0.000000 3.355731 2.158304 3.918517 1.092836 2.502723 3.424047 2.169475 0.000000 3.321529 3.905750 2.187789 3.412814 5.000194 1.097458 2.148836 4.310437 0.000000 3.773977 3.408132 3.426470 2.158510 4.320972 2.166542 1.094257 2.489880 2.467531 0.000000 1.809947 2.680170 2.700328 3.977303 2.817421 3.990843 4.487437 4.837683 4.884347 5.581568 0.000000 2.437209 3.362727 2.959043 4.504254 3.602608 4.225587 4.848232 5.388262 4.997240 5.897942 1.583239 0.000000 3.399576 4.220266 4.070887 5.521332 4.180208 5.417420 6.015392 6.336651 6.204672 7.096381 1.801491 1.420066 0.000000 2.674562 3.722907 3.084760 4.859641 3.978853 4.387000 5.124249 5.775517 5.091737 6.179438 1.534752 2.693581 2.526200 0.000000 2.245814 2.525517 3.430421 3.916936 2.231260 4.546958 4.736299 4.583915 5.543788 5.803963 1.092621 2.299977 2.237232 2.246429 0.000000 2.567894 3.747476 2.549567 4.676165 4.253203 3.805677 4.694362 5.665073 4.385055 5.694891 2.186461 1.098044 2.209966 2.841336 3.139284 0.000000 2.605379 3.146533 3.264060 4.196917 3.292510 4.300507 4.674840 4.958845 5.133419 5.667383 2.241967 1.092162 2.166895 3.615513 2.587025 1.832125 0.000000 4.265494 5.296374 4.659383 6.557995 5.359376 6.064951 6.877656 7.451990 6.703666 7.955698 2.635037 2.552096 1.503128 2.421148 3.244406 2.824651 3.518291 0.000000 4.007395 4.528113 4.883215 5.874565 4.229323 6.159523 6.568922 6.551589 7.027765 7.638368 2.441798 2.167164 1.093757 3.338082 2.387287 3.137116 2.468562 2.250516 0.000000 3.746476 4.958494 3.845341 6.071995 5.256851 5.209848 6.171710 7.049583 5.730467 7.212026 2.485980 2.841521 2.424223 1.527932 3.348091 2.712699 3.927623 1.528817 3.393135 0.000000 3.404325 4.174497 4.007529 5.357441 4.198307 5.219686 5.792679 6.154700 5.971993 6.831488 2.154485 3.501764 2.994662 1.101504 2.381833 3.846965 4.340440 2.785316 3.541615 2.168241 0.000000 2.508253 3.607691 2.575022 4.501711 4.094734 3.718646 4.542250 5.461200 4.320892 5.532716 2.170778 3.285779 3.477889 1.097717 2.891934 3.169742 4.129910 3.390181 4.334478 2.178514 1.786741 0.000000 5.026235 6.114019 5.257667 7.323068 6.232774 6.640192 7.543725 8.244047 7.178369 8.597400 3.540262 3.014793 2.151154 3.395346 4.209093 3.081820 3.904164 1.103488 2.797729 2.204532 3.851793 4.254982 0.000000 4.955469 5.843454 5.497384 7.168434 5.740690 6.894702 7.615951 7.991370 7.585990 8.705149 3.195094 3.425590 2.137400 2.842637 3.517365 3.860697 4.298794 1.100739 2.453224 2.180513 2.770751 3.881593 1.774819 0.000000 3.687772 5.029718 3.440787 5.989246 5.518062 4.747862 5.868826 7.032126 5.114161 6.858325 2.850131 2.790689 2.842293 2.158730 3.881029 2.241655 3.848696 2.179489 3.918796 1.100675 3.063229 2.420574 2.457159 3.079615 0.000000 4.665601 5.857501 4.678871 6.933145 6.143311 5.975472 6.979145 7.904452 6.403603 7.988024 3.455814 3.938288 3.389731 2.196720 4.212921 3.766462 5.023182 2.197709 4.256895 1.098992 2.464563 2.641141 2.700562 2.455319 1.767229 0.000000 C12H14 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;18;20;5;8;9;10;15;16;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8913,-.1563,.1046;-1.7566,-1.1702,.505;-1.1784,1.0318,-.415;-3.1143,-.871,.3699;-1.4284,-2.1271,.9234;-2.55,1.3245,-.5135;-3.5069,.3732,-.1395;-3.8636,-1.6066,.6729;-2.9015,2.2883,-.9031;-4.5728,.5958,-.247;.8513,-.5663,.3714;1.1081,-.6806,-1.1867;2.3275,-1.0329,-.5497;1.4464,.6142,1.1509;.712,-1.4969,.9268;.9444,.3108,-1.6292;.5141,-1.4699,-1.6525;3.3605,.0011,-.1991;2.5739,-2.0932,-.4432;2.5897,1.2103,.3311;1.8277,.2404,2.1143;.6691,1.3639,1.3478;3.9765,.2415,-1.0824;4.0361,-.4038,.5698;2.1735,1.8047,-.4966;3.223,1.8859,.9229; 2.4751093 0.5562325 0.5171676 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -465.021185678826 -465.021185679 1 -0.0000 4.595223447139e+02 -2.395511951737e+03 8.103696984703e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221093998 LenY= 3221031057 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624579. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.27D+02 5.53D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.66D+01 6.25D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 5.27D-01 6.73D-02. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 4.49D-03 7.20D-03. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 4.10D-05 5.15D-04. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 2.56D-07 3.75D-05. 65 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.26D-09 2.08D-06. 19 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 5.22D-12 1.43D-07. 4 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 2.39D-14 2.84D-08. 1 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 2.35D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 557 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.05 Bohr**3. 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