Gaussian 16 GINC-N7011 ZW519 G-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 45 45 248 (5D, 7F) def2SVP 78 78 78 78 78 78 78 C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0253,-.0737,-.2847;-1.4679,1.3496,.1085;-2.9365,1.3095,-.3452;-2.9213,-.1628,-.6446;-2.9735,-1.1492,.4967;-1.4467,-1.2436,.6332;-.7798,-.2591,-1.3402;-1.3473,1.4996,1.193;-.8447,2.101,-.399;-3.1122,1.9116,-1.2472;-3.6724,1.6123,.418;-3.192,-.5128,-1.6466;-3.4674,-.7306,1.3886;-3.4684,-2.0984,.25;-1.0433,-2.1778,.2169;-1.041,-1.1338,1.6521;.7882,-.0688,-.0052;1.392,1.0032,.5616;1.4409,-1.1616,-.464;2.8474,1.2145,.1911;.9749,1.5914,1.3804;1.0724,-1.8007,-1.2732;3.3754,1.509,1.1228;2.9994,2.0326,-.5348;2.8781,-1.1701,-.027;2.9657,-1.3456,1.0637;3.4724,-1.9315,-.5501;3.4569,.0814,-.3772; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545135.1.houk_pod_xgold.q/Gau-5790.inp" -scrdir="/work/9545135.1.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 G-TS-cyclohexadiene-O-2-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 25 25 25 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 18 19 20 21 22 25 23 24 28 26 27 28 1.5414 1.5456 1.0995 1.835 1.5376 1.1014 1.1003 1.5025 1.0987 1.1025 1.5094 1.0954 1.5359 1.1022 1.0985 1.0994 1.1021 1.3547 1.3531 1.5166 1.0911 1.095 1.5021 1.1106 1.1042 1.4065 1.1081 1.0984 1.4227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 19 19 19 26 26 27 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 6 7 17 7 17 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 25 25 23 24 28 24 28 28 26 27 28 27 28 28 25 117.9827 117.6903 104.0313 120.2222 100.4257 85.754 100.0747 110.2107 110.5109 113.492 115.005 107.3999 94.2801 112.3765 115.2219 112.0256 114.4445 108.1229 119.2998 119.5321 118.3127 94.1847 112.2822 114.234 113.3856 114.5028 107.9421 99.8864 108.5591 111.9163 112.54 116.231 107.436 120.4224 115.024 124.4701 115.8356 124.764 118.367 124.0306 111.5591 122.2528 106.7495 113.3192 113.7238 106.832 110.2809 105.7584 111.2774 112.5175 108.2179 108.4356 110.4513 105.8075 115.6516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 7 7 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 22 22 22 18 23 24 19 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 25 25 25 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 28 28 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 25 22 25 23 24 28 23 24 28 26 27 28 26 27 28 25 25 25 20 20 20 -77.5842 42.2066 160.7582 79.7178 -160.4914 -41.9399 172.2949 -67.9143 50.6373 62.6232 -179.4096 -60.9995 -94.0842 23.883 142.2931 174.7663 -67.2665 51.1435 5.8751 -170.9455 -116.6546 66.5248 123.375 -53.4455 8.3033 -107.6414 127.904 -109.0721 134.9832 10.5286 126.6982 10.7535 -113.7011 76.0576 -123.3849 -167.7052 -7.1477 -44.1683 116.3892 -91.1108 26.2812 149.6165 108.0954 -134.5126 -11.1773 10.6186 -104.3508 131.1659 -105.859 139.1716 14.6883 129.6731 14.7037 -109.7796 -152.9025 38.9607 23.6025 -144.5343 24.4819 -171.9446 -152.1923 11.3812 -138.6654 104.0104 -16.8185 30.2693 -87.055 152.1161 69.6689 -168.405 -51.8602 -126.4191 -4.4929 112.0519 -25.1089 94.7581 -150.0888 59.3187 -62.7185 -179.8706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 260 A 248 A 412 260 711.3156514453 28 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 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.18401 0.00055 0.00246 0.00308 0.00398 0.00644 0.00735 0.01017 0.01119 0.01697 0.01761 0.01890 0.02207 0.03023 0.03103 0.03632 0.03927 0.03995 0.04390 0.04517 0.04845 0.05356 0.05694 0.05841 0.05859 0.05949 0.06198 0.06206 0.06348 0.06579 0.07274 0.07466 0.07787 0.08161 0.09293 0.09489 0.09552 0.10142 0.10488 0.10499 0.10904 0.11159 0.11394 0.13550 0.14238 0.17365 0.19008 0.20304 0.21629 0.22318 0.23626 0.25915 0.25962 0.26596 0.28314 0.28630 0.30366 0.30554 0.31409 0.31765 0.32904 0.33485 0.33634 0.33832 0.33908 0.34018 0.34369 0.34408 0.34528 0.34556 0.34873 0.35235 0.35358 0.35633 0.36349 0.36545 0.46729 0.51770 8.326672685e-17 0.00000000e+00 Linear search 1 0.00000059 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 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 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 2.90990 2.91365 2.07171 3.78368 2.90670 2.08176 2.07729 2.85843 2.07695 2.08397 2.86889 2.07185 2.90544 2.08341 2.07661 2.07736 2.08197 2.56210 2.56352 2.86420 2.06388 2.06860 2.84307 2.09995 2.08541 2.65155 2.09423 2.07543 2.68534 2.05879 2.08757 1.75445 2.12448 1.69832 1.40956 1.71415 1.93581 1.94746 1.98861 2.00051 1.87514 1.63969 1.96114 2.01699 1.95573 2.00090 1.88336 2.06419 2.07808 2.06279 1.64011 1.96950 1.98792 1.98973 1.99266 1.87960 1.71035 1.91630 1.96531 1.96725 2.02736 1.87374 2.11921 1.99755 2.16419 2.03304 2.17642 2.06379 2.16596 1.95803 2.13177 1.85985 1.96989 1.98578 1.86508 1.92652 1.85389 1.94511 1.96303 1.88427 1.89107 1.92981 1.84842 2.01972 -1.39699 0.69054 2.78049 1.57938 -2.61628 -0.52633 3.06783 -1.12783 0.96212 1.19349 -3.03528 -0.94859 -1.77918 0.27523 2.36192 3.04446 -1.18431 0.90237 0.07735 -2.99513 -2.02236 1.18834 2.14758 -0.92491 0.10683 -1.91445 2.19699 -1.94049 2.32142 0.14967 2.17254 0.15126 -2.02049 1.36826 -2.19473 -2.88910 -0.16891 -0.73488 1.98531 -1.57331 0.48872 2.63876 1.98596 -2.23519 -0.08516 0.14038 -1.87441 2.23642 -1.90494 2.36346 0.19110 2.20761 0.19282 -1.97954 -2.69418 0.60156 0.37152 -2.61593 0.38305 -3.00417 -2.68740 0.20856 -2.36720 1.87414 -0.24008 0.63060 -1.41125 2.75772 1.22702 -2.92848 -0.89552 -2.15468 -0.02699 2.00597 -0.48200 1.60775 -2.65978 1.04434 -1.08764 -3.13261 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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1.96989 1.98578 1.86508 1.92652 1.85389 1.94511 1.96303 1.88427 1.89107 1.92981 1.84842 2.01972 -1.39699 0.69054 2.78049 1.57938 -2.61628 -0.52632 3.06783 -1.12783 0.96212 1.19349 -3.03528 -0.94859 -1.77918 0.27523 2.36192 3.04446 -1.18431 0.90237 0.07735 -2.99513 -2.02236 1.18834 2.14758 -0.92491 0.10683 -1.91445 2.19699 -1.94049 2.32142 0.14967 2.17253 0.15126 -2.02049 1.36827 -2.19473 -2.88910 -0.16891 -0.73488 1.98531 -1.57331 0.48872 2.63876 1.98596 -2.23519 -0.08516 0.14038 -1.87441 2.23642 -1.90494 2.36346 0.19109 2.20761 0.19282 -1.97954 -2.69418 0.60156 0.37152 -2.61593 0.38305 -3.00417 -2.68740 0.20856 -2.36720 1.87414 -0.24008 0.63060 -1.41125 2.75772 1.22702 -2.92848 -0.89552 -2.15468 -0.02699 2.00597 -0.48200 1.60775 -2.65978 1.04434 -1.08764 -3.13261 |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 -8.542209e-15 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 25 25 25 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 18 19 20 21 22 25 23 24 28 26 27 28 1.5399 1.5418 1.0963 2.0022 1.5382 1.1016 1.0993 1.5126 1.0991 1.1028 1.5182 1.0964 1.5375 1.1025 1.0989 1.0993 1.1017 1.3558 1.3566 1.5157 1.0922 1.0947 1.5045 1.1112 1.1036 1.4031 1.1082 1.0983 1.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 19 19 19 26 26 27 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 6 7 17 7 17 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 25 25 23 24 28 24 28 28 26 27 28 27 28 28 25 117.9602 119.6091 100.5228 121.7235 97.3068 80.7616 98.2136 110.914 111.5813 113.9388 114.621 107.4378 93.9471 112.3651 115.5652 112.0553 114.6432 107.9086 118.2691 119.0654 118.1894 93.9716 112.8442 113.8995 114.0031 114.1709 107.6929 97.9957 109.7956 112.6042 112.7149 116.159 107.3573 121.4216 114.4514 123.9988 116.4847 124.6998 118.2465 124.1005 112.187 122.1415 106.5615 112.8664 113.7768 106.861 110.3817 106.2201 111.4466 112.4734 107.9605 108.3505 110.5702 105.9067 115.7213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 7 7 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 22 22 22 18 23 24 19 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 25 25 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 28 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 25 22 25 23 24 28 23 24 28 26 27 28 26 27 28 25 25 25 20 20 -80.0415 39.565 159.3105 90.4917 -149.9017 -30.1562 175.7736 -64.6199 55.1256 68.3822 -173.9086 -54.3504 -101.9396 15.7696 135.3279 174.4346 -67.8561 51.7021 4.4321 -171.6084 -115.8727 68.0868 123.0472 -52.9933 6.1209 -109.6898 125.8781 -111.1818 133.0074 8.5754 124.4771 8.6663 -115.7657 78.3958 -125.7487 -165.5334 -9.6779 -42.1057 113.7499 -90.1442 28.0017 151.1897 113.7869 -128.0671 -4.8792 8.0433 -107.3956 128.1373 -109.145 135.4161 10.949 126.4869 11.0481 -113.4191 -154.3654 34.4668 21.2863 -149.8815 21.9473 -172.1263 -153.977 11.9494 -135.6305 107.3801 -13.7557 36.1309 -80.8586 158.0056 70.303 -167.7894 -51.3094 -123.454 -1.5463 114.9336 -27.6164 92.1174 -152.394 59.8364 -62.3171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0206221213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0253,-.0737,-.2847;-1.4679,1.3496,.1085;-2.9365,1.3095,-.3452;-2.9213,-.1628,-.6446;-2.9735,-1.1492,.4967;-1.4467,-1.2436,.6332;-.7798,-.2591,-1.3402;-1.3473,1.4996,1.193;-.8447,2.1011,-.399;-3.1122,1.9116,-1.2472;-3.6724,1.6124,.418;-3.192,-.5128,-1.6466;-3.4674,-.7306,1.3886;-3.4684,-2.0984,.25;-1.0433,-2.1778,.2169;-1.041,-1.1338,1.6521;.7882,-.0688,-.0052;1.392,1.0032,.5616;1.4409,-1.1616,-.464;2.8474,1.2145,.1911;.9749,1.5914,1.3804;1.0724,-1.8007,-1.2732;3.3754,1.509,1.1228;2.9994,2.0326,-.5348;2.8781,-1.1701,-.027;2.9657,-1.3456,1.0637;3.4724,-1.9315,-.5501;3.4569,.0814,-.3772; 0.000000 1.541424 0.000000 2.359964 1.537607 0.000000 1.931863 2.228598 1.502522 0.000000 2.358543 2.943065 2.599160 1.509409 0.000000 1.545562 2.645824 3.113749 2.230578 1.535851 0.000000 1.099490 2.271556 2.846418 2.253705 2.996493 2.303990 0.000000 2.182260 1.101448 2.219825 2.935581 3.185257 2.801529 3.135626 0.000000 2.185212 1.100293 2.237215 3.081815 3.987303 3.551712 2.541746 1.774444 0.000000 3.036911 2.203980 1.098669 2.168593 3.525529 4.033059 3.187592 3.039592 2.428362 0.000000 3.216062 2.241560 1.102531 2.200946 2.849718 3.627205 3.867877 2.453438 2.983636 1.782196 0.000000 2.596527 3.085637 2.253865 1.095376 2.246440 2.962719 2.444740 3.939018 3.728076 2.458409 3.001586 0.000000 3.032364 3.156597 2.729495 2.180510 1.102153 2.217507 3.859050 3.083381 4.253556 3.749047 2.544333 3.055485 0.000000 3.217778 3.988836 3.500190 2.201431 1.098533 2.228248 3.624982 4.281873 4.994081 4.295237 3.720167 2.487494 1.779740 0.000000 2.163108 3.554434 4.007664 2.886033 2.204987 1.099382 2.484999 3.816832 4.327465 4.811137 4.617074 3.295680 3.056744 2.426667 0.000000 2.207960 2.955030 3.681312 3.123001 2.251640 1.102140 3.128434 2.690667 3.835344 4.687286 3.998598 3.986688 2.473805 2.964602 1.774679 0.000000 1.834953 2.667313 3.986071 3.765360 3.945835 2.604274 2.068136 2.907869 2.744026 4.547280 4.785591 4.328172 4.526687 4.722625 2.802003 2.688208 0.000000 2.778410 2.916225 4.433083 4.628084 4.867780 3.620994 3.150751 2.854615 2.670359 4.938109 5.102916 5.309188 5.225367 5.774197 4.020966 3.416955 1.354659 0.000000 2.701545 3.885223 5.028186 4.478768 4.517810 3.090128 2.552242 4.195457 3.984120 5.548794 5.883758 4.825274 5.264044 5.048695 2.769038 3.261659 1.353080 2.395986 0.000000 4.109042 4.318236 5.809536 5.989456 6.290006 4.967603 4.203970 4.322123 3.842659 6.170250 6.535881 6.544859 6.715287 7.132255 5.161945 4.771657 2.434319 1.516621 2.837816 0.000000 3.089683 2.764701 4.284415 4.728451 4.886946 3.802612 3.729008 2.331532 2.595561 4.869424 4.745923 5.563593 5.012600 5.885249 4.430995 3.400673 2.170534 1.091110 3.346418 2.250136 0.000000 2.891478 4.276282 5.158154 4.362104 4.463945 3.207910 2.410780 4.778005 4.434350 5.594040 6.084595 4.470263 5.370378 4.798767 2.615119 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3.698023 2.168778 3.370520 1.094657 3.810905 4.317061 0.000000 5.046842 5.054374 6.592009 6.851014 6.986290 5.623924 5.210320 4.748377 4.686809 7.069187 7.158295 7.571060 7.304322 7.839351 5.849859 5.183787 3.224034 2.119507 3.637475 1.111246 2.433932 4.682669 0.000000 4.740168 4.691837 6.144485 6.467891 6.971814 5.738559 4.608014 4.742989 4.017294 6.364855 6.885981 7.007924 7.438099 7.822336 5.970871 5.620243 3.121185 2.194309 3.577089 1.103553 2.776164 4.408651 1.778789 0.000000 4.227855 5.113540 6.440488 6.032906 5.972062 4.466865 4.054722 5.169656 5.076831 6.998187 7.208017 6.509706 6.625565 6.494105 4.132415 4.342336 2.375953 2.708843 1.504486 2.391396 3.681355 2.283438 2.935239 3.253629 0.000000 4.574702 5.374843 6.729988 6.356498 6.068674 4.531367 4.645628 5.210642 5.466366 7.413933 7.365048 6.962457 6.583557 6.606180 4.248911 4.149892 2.763024 2.899821 2.170455 2.703536 3.645562 3.031095 2.851467 3.737223 1.108220 0.000000 5.020923 6.045330 7.292075 6.742757 6.667529 5.193977 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AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1365,-.0844,-.3384;-1.5089,1.3516,.0744;-3.0002,1.3081,-.2998;-2.9802,-.1665,-.6361;-3.0121,-1.1652,.5068;-1.4814,-1.2289,.6354;-.7866,-.2812,-1.3585;-1.322,1.5132,1.148;-.9196,2.0969,-.4783;-3.2294,1.9285,-1.1776;-3.7011,1.5867,.5047;-3.3377,-.4934,-1.6197;-3.5215,-.774,1.4029;-3.4822,-2.124,.2473;-1.063,-2.1744,.2618;-1.0714,-1.0642,1.6447;.8387,-.0582,-.0114;1.4501,1.0202,.5375;1.4965,-1.1569,-.4591;2.9175,1.2063,.2071;1.0044,1.6693,1.2944;1.116,-1.825,-1.2383;3.4262,1.4673,1.16;3.0973,2.0418,-.491;2.9364,-1.1739,-.0231;3.0277,-1.3547,1.0664;3.5257,-1.9359,-.5506;3.5147,.0763,-.372; 2.2422304 0.5002620 0.4394805 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 1 0.7773 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.05D+02 8.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 1.82D+01 5.53D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 7.15D-01 1.80D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.32D-02 1.86D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 1.35D-04 1.05D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 1.22D-06 8.58D-05. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.05D-08 7.55D-06. 44 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 8.54D-11 6.34D-07. 5 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 6.52D-13 4.93D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 4.86D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.144 2.689 120.051 8.940 8.197 94.618 179.913 3.351 136.145 8.776 13.140 116.742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.00154 0.08754 -0.03192 0.26018 -0.03015 0.11585 0.02032 -0.00018 0.00024 0.00044 0.00671 -0.00831 0.00446 0.00103 -0.00082 0.00071 0.21717 -0.09414 -0.11321 0.03554 0.01016 0.00778 -0.01163 -0.00992 0.02216 -0.00327 -0.00027 -0.04008 0.86594 49.20817 -17.94373 146.24870 -16.94466 65.11977 45.42399 -0.40230 0.52687 0.98159 14.99019 -18.56937 9.95776 2.30719 -1.83378 1.58179 122.07037 -52.91832 -63.63671 19.97747 22.70274 17.39055 -25.99565 -22.18096 12.45862 -7.31774 -0.60124 12.14856 0.30899 17.55870 -6.40277 52.18517 -6.04628 23.23635 16.20841 -0.14355 0.18800 0.35025 5.34887 -6.62601 3.55318 0.82326 -0.65434 0.56442 43.55774 -18.88257 -22.70716 7.12846 8.10090 6.20538 -9.27589 -7.91472 4.44555 -2.61115 -0.21454 4.33491 0.28885 16.41408 -5.98538 48.78332 -5.65213 21.72162 15.15181 -0.13419 0.17575 0.32742 5.00019 -6.19408 3.32155 0.76959 -0.61168 0.52763 40.71829 -17.65165 -21.22692 6.66377 7.57282 5.80086 -8.67121 -7.39877 4.15575 -2.44094 -0.20055 4.05232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.136398 0.003474 -0.001679 0.792409 0.000288 0.004631 0.008935 -0.005828 -0.005602 -0.005457 -0.004884 -0.000084 -0.004986 -0.005048 -0.006703 -0.002315 0.110571 0.114707 0.122635 0.011612 0.018560 0.020877 -0.004414 -0.001419 0.006021 -0.000933 -0.005313 -0.174996 0.078551 0.006580 0.006278 -0.399006 -0.001761 0.004924 -0.000823 0.000452 0.005193 0.011704 0.006576 -0.039767 -0.003982 0.006914 0.006667 -0.003377 -0.148316 0.043463 0.061163 -0.002838 0.003360 0.000198 0.002095 -0.001585 -0.003320 -0.001115 0.001247 0.067149 0.057847 -0.010054 -0.004599 -0.393403 0.001473 -0.009555 -0.008112 0.005376 0.000409 -0.006247 -0.001691 0.039851 0.008968 -0.001866 0.000036 0.005692 0.037745 -0.158170 -0.183798 -0.008774 -0.021920 -0.021075 0.002319 0.003004 -0.002701 0.002047 0.004066 0.107847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.021420 0.026667 -0.009186 -0.054641 0.006793 -0.028456 0.001580 0.003993 0.008543 -0.001810 -0.003352 0.005145 0.001236 0.002734 -0.008396 -0.001889 0.015472 0.210736 -0.178001 0.002593 0.025227 -0.025100 -0.002557 -0.002858 0.007646 0.001242 0.003330 -0.072040 -0.089155 0.022201 -0.002563 -0.085357 -0.006907 0.023783 -0.003557 0.005175 -0.002874 -0.000362 -0.001971 0.017335 -0.003031 -0.002087 0.003752 0.007130 -0.003812 -0.259466 0.245448 -0.008861 0.014102 -0.010276 -0.002420 0.004178 -0.001124 -0.005283 0.000669 -0.022606 -0.009973 0.025642 0.002527 0.003561 -0.005500 -0.030876 -0.001618 0.003781 0.000771 -0.003681 0.006256 0.031968 -0.004898 -0.007305 -0.000836 -0.001861 -0.132208 0.325722 0.301085 -0.001927 -0.012503 -0.015376 -0.001446 0.001752 -0.001106 0.001084 0.000692 -0.014945 0.9276 0.0932 0.3618 -0.1317 0.9878 0.0832 -0.3496 -0.1248 0.9286 -0.1733 0.0806 0.0928 -23.258 10.811 12.447 -8.299 3.858 4.441 -7.758 3.606 4.152 1 C 13 -0.2079 -0.4628 0.8617 0.7786 -0.6115 -0.1406 0.592 0.6417 0.4875 -0.0292 -0.0215 0.0507 -3.916 -2.882 6.798 -1.397 -1.028 2.426 -1.306 -0.961 2.268 2 C 13 0.8299 0.4892 0.2682 -0.1228 -0.3088 0.9432 -0.5442 0.8157 0.1962 -0.0079 -0.0051 0.013 -1.063 -0.683 1.746 -0.379 -0.244 0.623 -0.355 -0.228 0.583 3 C 13 0.0569 0.9847 0.165 0.0627 -0.1684 0.9837 0.9964 -0.0456 -0.0713 -0.4016 -0.3995 0.801 -53.886 -53.603 107.489 -19.228 -19.127 38.355 -17.974 -17.88 35.855 4 C 13 -0.6948 0.7127 -0.0965 0.3858 0.4826 0.7863 -0.6069 -0.5091 0.6103 -0.0076 -0.0053 0.0129 -1.025 -0.71 1.735 -0.366 -0.253 0.619 -0.342 -0.237 0.579 5 C 13 -0.0563 0.5941 0.8024 0.8094 0.4977 -0.3117 -0.5845 0.632 -0.5089 -0.0341 -0.022 0.0561 -4.574 -2.955 7.529 -1.632 -1.054 2.686 -1.526 -0.986 2.511 6 C 13 0.1785 0.1571 0.9713 -0.199 0.9725 -0.1208 0.9636 0.1718 -0.2049 -0.009 -9.0E-4 0.01 -4.817 -0.505 5.321 -1.719 -0.18 1.899 -1.607 -0.168 1.775 7 H 1 0.9187 -0.2972 -0.2601 0.1145 0.8307 -0.5448 0.378 0.4707 0.7972 -0.0086 -0.0015 0.0101 -4.58 -0.788 5.368 -1.634 -0.281 1.915 -1.528 -0.263 1.791 8 H 1 0.8531 -0.4606 0.2451 -0.1769 0.1866 0.9664 0.4908 0.8678 -0.0777 -0.011 0.0011 0.01 -5.89 0.578 5.312 -2.102 0.206 1.896 -1.965 0.193 1.772 9 H 1 0.3896 0.2111 0.8965 0.9161 0.0108 -0.4007 -0.0942 0.9774 -0.1892 -0.0073 -0.0053 0.0126 -3.879 -2.839 6.718 -1.384 -1.013 2.397 -1.294 -0.947 2.241 10 H 1 0.9561 0.1241 0.2655 -0.1694 -0.5051 0.8463 -0.2391 0.8541 0.4619 -0.0059 -0.005 0.0109 -3.13 -2.684 5.814 -1.117 -0.958 2.075 -1.044 -0.895 1.939 11 H 1 0.0188 0.942 -0.335 0.953 -0.1183 -0.279 0.3025 0.3139 0.9 -0.051 -0.0058 0.0568 -27.228 -3.094 30.321 -9.715 -1.104 10.819 -9.082 -1.032 10.114 12 H 1 0.7078 -0.701 -0.087 0.6784 0.6402 0.3605 -0.1971 -0.3142 0.9287 -0.0058 -0.0054 0.0113 -3.115 -2.898 6.012 -1.111 -1.034 2.145 -1.039 -0.967 2.005 13 H 1 0.5925 0.2915 0.751 0.7806 -0.4381 -0.4458 0.199 0.8503 -0.4871 -0.0063 -0.0054 0.0117 -3.387 -2.876 6.263 -1.209 -1.026 2.235 -1.13 -0.959 2.089 14 H 1 0.8821 0.3947 -0.2571 0.1377 0.3059 0.9421 -0.4505 0.8664 -0.2155 -0.0116 3.0E-4 0.0112 -6.164 0.167 5.997 -2.2 0.06 2.14 -2.056 0.056 2.0 15 H 1 0.8569 0.2329 -0.4598 -0.1122 0.955 0.2747 0.5031 -0.1838 0.8445 -0.0067 -0.0037 0.0103 -3.55 -1.969 5.519 -1.267 -0.703 1.969 -1.184 -0.657 1.841 16 H 1 -0.0365 0.8875 0.4594 0.6259 -0.338 0.7029 0.7791 0.3132 -0.5431 -0.2174 0.0979 0.1194 -29.171 13.142 16.029 -10.409 4.689 5.719 -9.73 4.384 5.347 17 C 13 0.4421 -0.5388 0.7171 0.6795 -0.3207 -0.6599 0.5855 0.779 0.2243 -0.5629 0.2673 0.2957 -75.538 35.863 39.675 -26.954 12.797 14.157 -25.197 11.963 13.234 18 C 13 -0.4225 -0.5107 0.7488 0.6377 0.4197 0.6459 -0.6441 0.7504 0.1483 -0.5276 0.2541 0.2735 -70.798 34.1 36.698 -25.263 12.168 13.095 -23.616 11.375 12.241 19 C 13 0.3378 0.0994 0.936 -0.1917 0.9808 -0.035 0.9215 0.1676 -0.3504 -0.0122 -0.0033 0.0155 -1.634 -0.44 2.074 -0.583 -0.157 0.74 -0.545 -0.147 0.692 20 C 13 -0.4135 0.4901 0.7674 -0.4053 0.6556 -0.6371 0.8153 0.5744 0.0725 -0.0375 -1.0E-4 0.0376 -20.01 -0.044 20.055 -7.14 -0.016 7.156 -6.675 -0.015 6.69 21 H 1 0.3689 0.5513 0.7483 -0.4166 -0.6216 0.6634 0.8309 -0.5565 3.0E-4 -0.0375 -2.0E-4 0.0377 -19.992 -0.114 20.107 -7.134 -0.041 7.175 -6.669 -0.038 6.707 22 H 1 0.8921 0.3291 0.3094 -0.4516 0.6652 0.5946 -0.0102 -0.6702 0.7421 -0.0062 0.0025 0.0037 -3.306 1.355 1.951 -1.18 0.483 0.696 -1.103 0.452 0.651 23 H 1 0.6981 0.5785 -0.4219 -0.4979 0.8157 0.2945 0.5145 0.0045 0.8575 -0.0063 8.0E-4 0.0055 -3.367 0.422 2.945 -1.202 0.151 1.051 -1.123 0.141 0.982 24 H 1 -0.4811 0.8725 0.0857 0.1419 -0.019 0.9897 0.8651 0.4883 -0.1147 -0.0076 -0.0028 0.0105 -1.026 -0.381 1.407 -0.366 -0.136 0.502 -0.342 -0.127 0.469 25 C 13 0.7453 -0.3483 0.5685 0.2876 0.9372 0.1972 -0.6015 0.0165 0.7987 -0.0055 -5.0E-4 0.006 -2.957 -0.27 3.227 -1.055 -0.096 1.151 -0.986 -0.09 1.076 26 H 1 0.9231 -0.3831 -0.0327 0.3325 0.8382 -0.4324 0.193 0.3883 0.9011 -0.0067 0.0022 0.0045 -3.585 1.179 2.405 -1.279 0.421 0.858 -1.196 0.393 0.802 27 H 1 -9.23790560e-01 -3.31712382e-02 1.72205825e-01 2.02143837e+02 2.68875682e+00 1.20050548e+02 8.93958763e+00 8.19737683e+00 9.46180989e+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 27 28 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 8 0.071266133 0.003864246 0.019602520 0.000925855 -0.002717027 -0.001647094 0.001749513 -0.003596583 -0.001219421 -0.047037028 -0.002848750 -0.007545072 0.000937781 0.002722403 -0.003001088 -0.000347029 0.002101495 -0.003573184 -0.008793519 -0.000364041 -0.000793443 -0.000258164 -0.000299317 -0.000033798 -0.001325711 0.000191093 0.000187037 0.000061264 -0.000011016 -0.000079406 0.000533557 -0.000173899 0.000198153 -0.000508361 -0.000000835 -0.000059507 0.000362842 -0.000047523 0.000133210 0.000130906 0.000093999 -0.000260939 -0.000552314 -0.000352895 0.000594643 -0.000541616 0.000686805 -0.000442702 -0.050447235 -0.000874966 -0.004784831 0.019085399 0.005805731 0.004061419 0.015524623 -0.002727731 -0.004116290 0.000542026 -0.002744134 0.007866324 -0.002629303 0.003705500 -0.003587732 -0.001620285 -0.002461232 0.003330522 0.001978383 0.000481361 -0.000438851 -0.002131735 0.000477443 0.000709084 0.002874645 0.000011296 -0.005733126 -0.000213961 -0.000306465 -0.000072608 0.000667798 0.000019831 0.000574499 -0.000234464 -0.000634789 0.000131680 0.071266133 0.011611201 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3940 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.59D+02 8.97D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.76D+01 6.71D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 9.45D-01 1.92D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.87D-02 2.08D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.17D-04 1.21D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.28D-06 1.18D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 2.17D-08 1.22D-05. 43 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.70D-10 1.09D-06. 5 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.27D-12 7.84D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 9.45D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4944 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.48D+02 8.27D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.54D+01 6.80D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 8.96D-01 1.85D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.74D-02 2.11D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.07D-04 1.17D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.11D-06 1.16D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.97D-08 1.24D-05. 44 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.51D-10 1.10D-06. 6 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.13D-12 7.01D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 8.28D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5008 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.47D+02 8.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.51D+01 6.69D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 8.89D-01 1.84D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.73D-02 2.16D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.07D-04 1.17D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.11D-06 1.18D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.95D-08 1.24D-05. 45 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.48D-10 1.09D-06. 6 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.11D-12 6.69D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 8.05D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 642 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5012 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.47D+02 8.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.51D+01 6.69D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 8.89D-01 1.84D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.73D-02 2.17D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.08D-04 1.17D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.11D-06 1.19D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.95D-08 1.24D-05. 44 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.49D-10 1.09D-06. 6 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.11D-12 6.68D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 8.06D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -503.121839992159 -503.183323755384 -0.061483763225 -503.250778820694 -0.067455065310 -503.266171721047 -0.015392900353 -503.268204750604 -0.002033029557 -503.269666926654 -0.001462176050 -503.270015097671 -0.000348171017 -503.270198848595 -0.000183750924 -503.270309098779 -0.000110250184 -503.270363811480 -0.000054712701 -503.270390161733 -0.000026350253 -503.270398819488 -0.000008657756 -503.270402500952 -0.000003681464 -503.270403428758 -0.000000927806 -503.270403539283 -0.000000110525 -503.270403553084 -0.000000013802 -503.270403555585 -0.000000002501 -503.270403556139 -0.000000000553 -503.270403556276 -0.000000000137 -503.270403556331 -0.000000000055 -503.270403556352 -0.000000000022 -503.270403556349 0.000000000003 -503.270403556 22 0.5012 4.976613051784e+02 -2.576396353835e+03 8.705887931932e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.5012 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.47D+02 8.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.51D+01 6.69D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 8.89D-01 1.84D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.73D-02 2.17D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.08D-04 1.17D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.11D-06 1.19D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.95D-08 1.24D-05. 44 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.49D-10 1.09D-06. 6 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.11D-12 6.68D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 8.06D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.633 2.681 120.605 10.010 8.538 94.438 200.176 4.062 136.857 11.523 14.492 116.898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.00297 0.06248 -0.02588 0.17866 -0.02438 0.08154 0.01860 -0.00042 -0.00020 0.00026 0.00380 -0.00470 0.00307 0.00033 -0.00057 -0.00043 0.28630 -0.06841 -0.09049 0.03626 0.00939 0.00770 -0.00985 -0.00781 0.02463 -0.00315 0.00003 -0.02945 1.66898 35.12035 -14.54727 100.42161 -13.70667 45.83534 41.56553 -0.94305 -0.44960 0.58103 8.50246 -10.50092 6.85750 0.74452 -1.26346 -0.95314 160.93056 -38.45226 -50.86169 20.38277 20.97942 17.21525 -22.01463 -17.46359 13.84540 -7.03838 0.05677 8.92751 0.59553 12.53181 -5.19083 35.83293 -4.89088 16.35519 14.83161 -0.33650 -0.16043 0.20733 3.03389 -3.74699 2.44693 0.26566 -0.45083 -0.34011 57.42403 -13.72072 -18.14871 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-0.000412 -0.004051 -0.000958 0.023705 0.005029 -0.001115 -0.000416 0.004005 -0.040206 -0.175223 -0.171930 -0.013892 -0.014541 -0.016283 0.001767 0.002156 -0.007539 0.001792 0.002856 0.080251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.022057 0.015850 -0.004279 -0.036049 0.003444 -0.014159 0.002072 0.001239 0.003755 -0.001287 -0.001797 0.004118 0.000673 0.001453 -0.003627 0.000098 0.011134 0.154918 -0.152399 0.005234 0.021838 -0.021989 -0.001275 -0.001543 0.006574 0.000107 0.001970 -0.062075 -0.089683 0.011578 -0.002659 -0.090967 -0.003280 0.013538 0.002235 0.002558 -0.001901 -0.000281 -0.001072 0.012855 -0.001645 -0.001170 0.002222 0.003204 0.011597 -0.194362 0.199928 -0.010566 0.011474 -0.008930 -0.001324 0.002731 0.002529 -0.003502 0.000213 -0.020378 -0.009211 0.017693 0.002276 0.003964 -0.002989 -0.023347 -0.001526 0.002674 -0.000377 -0.001650 0.003847 0.018317 -0.003143 -0.004631 -0.000244 -0.001966 -0.111821 0.269768 0.260993 -0.001604 -0.007932 -0.010915 -0.000798 0.000370 -0.000612 0.000507 0.001290 -0.014075 0.9262 0.094 0.365 -0.1051 0.9944 0.0104 -0.362 -0.048 0.931 -0.1735 0.0817 0.0918 -23.284 10.965 12.318 -8.308 3.913 4.396 -7.767 3.658 4.109 1 C 13 -0.2148 -0.384 0.898 0.8372 -0.5459 -0.0331 0.5029 0.7447 0.4388 -0.021 -0.0117 0.0327 -2.814 -1.57 4.384 -1.004 -0.56 1.564 -0.939 -0.524 1.462 2 C 13 0.9004 0.3031 0.3122 -0.1474 -0.4626 0.8742 -0.4094 0.8331 0.3718 -0.0061 -0.0014 0.0074 -0.813 -0.183 0.996 -0.29 -0.065 0.355 -0.271 -0.061 0.332 3 C 13 0.1116 0.8072 0.5796 0.0712 -0.5882 0.8056 0.9912 -0.0487 -0.1231 -0.249 -0.2479 0.497 -33.416 -33.272 66.688 -11.924 -11.872 23.796 -11.146 -11.098 22.245 4 C 13 0.8722 -0.4551 0.1794 0.2407 0.7186 0.6524 -0.4258 -0.5258 0.7363 -0.0054 -0.0016 0.007 -0.727 -0.209 0.936 -0.26 -0.075 0.334 -0.243 -0.07 0.312 5 C 13 -0.1491 0.5455 0.8248 0.8684 0.4712 -0.1546 -0.4729 0.6932 -0.5439 -0.0241 -0.0111 0.0353 -3.239 -1.495 4.734 -1.156 -0.533 1.689 -1.08 -0.499 1.579 6 C 13 -0.2996 0.2708 0.9148 -0.461 0.7984 -0.3873 0.8353 0.5378 0.1143 -0.0058 0.0012 0.0046 -3.082 0.647 2.435 -1.1 0.231 0.869 -1.028 0.216 0.812 7 H 1 0.9519 -0.0833 -0.2948 -0.0741 0.8711 -0.4855 0.2972 0.484 0.823 -0.0044 -0.0013 0.0056 -2.33 -0.676 3.007 -0.831 -0.241 1.073 -0.777 -0.226 1.003 8 H 1 0.8965 -0.3291 0.2965 -0.2113 0.2705 0.9392 0.3893 0.9047 -0.173 -0.0057 -1.0E-4 0.0058 -3.064 -0.05 3.114 -1.093 -0.018 1.111 -1.022 -0.017 1.039 9 H 1 0.3576 0.1696 0.9183 0.9268 0.0564 -0.3714 -0.1148 0.9839 -0.137 -0.0045 -0.0031 0.0076 -2.383 -1.653 4.036 -0.85 -0.59 1.44 -0.795 -0.551 1.346 10 H 1 0.9427 0.0607 0.3282 -0.2505 -0.5214 0.8158 -0.2206 0.8512 0.4763 -0.0033 -0.0031 0.0064 -1.775 -1.647 3.422 -0.633 -0.588 1.221 -0.592 -0.549 1.141 11 H 1 0.0053 0.9483 -0.3173 0.9285 -0.1225 -0.3506 0.3713 0.2927 0.8812 -0.0313 -0.0039 0.0352 -16.681 -2.104 18.784 -5.952 -0.751 6.703 -5.564 -0.702 6.266 12 H 1 -0.2391 0.924 0.2985 0.953 0.1644 0.2546 -0.1861 -0.3453 0.9198 -0.0034 -0.0032 0.0065 -1.805 -1.685 3.49 -0.644 -0.601 1.245 -0.602 -0.562 1.164 13 H 1 0.4521 0.379 0.8074 0.8743 -0.3676 -0.317 0.1767 0.8492 -0.4976 -0.0039 -0.0033 0.0072 -2.104 -1.739 3.844 -0.751 -0.621 1.371 -0.702 -0.58 1.282 14 H 1 0.9076 0.2754 -0.3169 0.2568 0.2332 0.9379 -0.3322 0.9326 -0.1409 -0.0066 1.0E-4 0.0064 -3.504 0.07 3.434 -1.25 0.025 1.225 -1.169 0.023 1.146 15 H 1 -0.4504 0.8073 0.3814 0.7939 0.5575 -0.2427 0.4086 -0.1935 0.892 -0.0039 -0.002 0.0059 -2.102 -1.046 3.147 -0.75 -0.373 1.123 -0.701 -0.349 1.05 16 H 1 -0.0291 0.8963 0.4426 -0.023 -0.4433 0.8961 0.9993 0.0159 0.0335 -0.2674 0.0148 0.2526 -35.884 1.987 33.897 -12.804 0.709 12.095 -11.97 0.663 11.307 17 C 13 0.3952 -0.5152 0.7605 0.7308 -0.3253 -0.6001 0.5565 0.793 0.248 -0.4589 0.2077 0.2512 -61.586 27.875 33.711 -21.976 9.946 12.029 -20.543 9.298 11.245 18 C 13 -0.4065 -0.5068 0.7602 0.7102 0.3481 0.6119 -0.5748 0.7886 0.2185 -0.4528 0.2086 0.2442 -60.767 27.997 32.77 -21.683 9.99 11.693 -20.27 9.339 10.931 19 C 13 0.2591 0.0226 0.9656 -0.1586 0.9871 0.0195 0.9527 0.1582 -0.2594 -0.0168 -0.0091 0.0259 -2.25 -1.225 3.475 -0.803 -0.437 1.24 -0.75 -0.409 1.159 20 C 13 -0.4788 0.5279 0.7014 0.3624 -0.6088 0.7057 0.7996 0.5921 0.1002 -0.0283 -0.0018 0.0301 -15.123 -0.963 16.086 -5.396 -0.344 5.74 -5.045 -0.321 5.366 21 H 1 0.4107 0.5572 0.7217 -0.403 -0.5991 0.6919 0.8178 -0.575 -0.0215 -0.0298 -0.0016 0.0314 -15.896 -0.87 16.765 -5.672 -0.31 5.982 -5.302 -0.29 5.592 22 H 1 0.923 0.2811 0.263 -0.3719 0.8274 0.4209 -0.0993 -0.4863 0.8681 -0.0037 0.0014 0.0024 -1.992 0.73 1.262 -0.711 0.26 0.45 -0.664 0.244 0.421 23 H 1 0.7766 0.4889 -0.3973 -0.3805 0.8666 0.3227 0.5021 -0.0995 0.8591 -0.0036 -1.0E-4 0.0037 -1.941 -0.038 1.979 -0.693 -0.014 0.706 -0.647 -0.013 0.66 24 H 1 -0.2587 0.8761 0.4068 0.0191 -0.4164 0.909 0.9658 0.2429 0.091 -0.0105 -0.0072 0.0177 -1.404 -0.967 2.371 -0.501 -0.345 0.846 -0.468 -0.323 0.791 25 C 13 0.7913 -0.1951 0.5795 0.1951 0.9788 0.0631 -0.5795 0.0632 0.8126 -0.0032 -0.0012 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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)|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)|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) 0 1-A -503.2704036 0.501171 0. 0.099667 7.036E-9 6.8E-7 0.2431113 0.2546759 -503.0157277 -503.0147835 -503.0654564 C01 [X(C11H16O1)] -0.8130166 -0.0424827 0.1623299 -1.0186441 0.1017115 0.0428287 -0.1569457 -0.0178472 0.0085644 -0.4764138 -0.0362374 -0.053875 0.187656 0.0082383 0.0237579 0.1101616 0.0546998 0.0181394 0.089959 0.0478386 0.0813389 0.0886003 -0.0447442 -0.0652229 -0.2194901 0.0533592 -0.0109759 0.0159968 -0.0144684 0.0940327 0.0043553 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AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1305,-.0826,-.3457;-1.5032,1.3523,.0706;-2.9931,1.3114,-.3096;-2.9731,-.1621,-.6509;-3.0104,-1.1646,.4886;-1.4801,-1.2302,.6229;-.7768,-.2762,-1.3651;-1.3204,1.51,1.1454;-.9111,2.099,-.4773;-3.2184,1.935,-1.1861;-3.6969,1.5879,.4932;-3.3271,-.4853,-1.6369;-3.5229,-.776,1.384;-3.4802,-2.1221,.2239;-1.0612,-2.1747,.2476;-1.074,-1.0692,1.6343;.8434,-.0593,-.0109;1.4536,1.0167,.544;1.502,-1.157,-.4598;2.9225,1.2026,.2199;1.0055,1.6636,1.3014;1.124,-1.8221,-1.2428;3.4277,1.4599,1.1757;3.1057,2.0404,-.4746;2.9401,-1.1768,-.0183;3.0271,-1.3614,1.071;3.5309,-1.9375,-.5461;3.5209,.0741,-.3607; Gaussian 16 GINC-N7011 ZW519 G-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 78 C1[X(C11H16O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1305,-.0826,-.3457;-1.5032,1.3523,.0706;-2.9931,1.3114,-.3096;-2.9731,-.1621,-.6509;-3.0104,-1.1646,.4886;-1.4801,-1.2302,.6229;-.7768,-.2762,-1.3651;-1.3204,1.51,1.1454;-.9111,2.099,-.4773;-3.2184,1.935,-1.1861;-3.6969,1.5879,.4932;-3.3271,-.4853,-1.6369;-3.5229,-.776,1.384;-3.4802,-2.1221,.2239;-1.0612,-2.1747,.2476;-1.074,-1.0692,1.6343;.8434,-.0593,-.0109;1.4536,1.0167,.544;1.502,-1.157,-.4598;2.9225,1.2026,.2199;1.0055,1.6636,1.3014;1.124,-1.8221,-1.2428;3.4277,1.4599,1.1757;3.1057,2.0404,-.4746;2.9401,-1.1768,-.0183;3.0271,-1.3614,1.071;3.5309,-1.9375,-.5461;3.5209,.0741,-.3607; G-TS-cyclohexadiene-O-2-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9545135.1.houk_pod_xgold.q/Gau-5791.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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 25 25 25 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 18 19 20 21 22 25 23 24 28 26 27 28 1.5399 1.5418 1.0963 2.0022 1.5382 1.1016 1.0993 1.5126 1.0991 1.1028 1.5182 1.0964 1.5375 1.1025 1.0989 1.0993 1.1017 1.3558 1.3566 1.5157 1.0922 1.0947 1.5045 1.1112 1.1036 1.4031 1.1082 1.0983 1.421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 19 19 19 26 26 27 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 6 7 17 7 17 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 25 25 23 24 28 24 28 28 26 27 28 27 28 28 25 117.9602 119.6091 100.5228 121.7235 97.3068 80.7616 98.2136 110.914 111.5813 113.9388 114.621 107.4378 93.9471 112.3651 115.5652 112.0553 114.6432 107.9086 118.2691 119.0654 118.1894 93.9716 112.8442 113.8995 114.0031 114.1709 107.6929 97.9957 109.7956 112.6042 112.7149 116.159 107.3573 121.4216 114.4514 123.9988 116.4847 124.6998 118.2465 124.1005 112.187 122.1415 106.5615 112.8664 113.7768 106.861 110.3817 106.2201 111.4466 112.4734 107.9605 108.3505 110.5702 105.9067 115.7213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 7 7 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 22 22 22 18 23 24 19 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 25 25 25 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 28 28 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 25 22 25 23 24 28 23 24 28 26 27 28 26 27 28 25 25 25 20 20 20 -80.0415 39.565 159.3105 90.4917 -149.9017 -30.1562 175.7736 -64.6199 55.1256 68.3822 -173.9086 -54.3504 -101.9396 15.7696 135.3279 174.4346 -67.8561 51.7021 4.4321 -171.6084 -115.8727 68.0868 123.0472 -52.9933 6.1209 -109.6898 125.8781 -111.1818 133.0074 8.5754 124.4771 8.6663 -115.7657 78.3958 -125.7487 -165.5334 -9.6779 -42.1057 113.7499 -90.1442 28.0017 151.1897 113.7869 -128.0671 -4.8792 8.0433 -107.3956 128.1373 -109.145 135.4161 10.949 126.4869 11.0481 -113.4191 -154.3654 34.4668 21.2863 -149.8815 21.9473 -172.1263 -153.977 11.9494 -135.6305 107.3801 -13.7557 36.1309 -80.8586 158.0056 70.303 -167.7894 -51.3094 -123.454 -1.5463 114.9336 -27.6164 92.1174 -152.394 59.8364 -62.3171 -179.4854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.18401 0.00055 0.00246 0.00308 0.00398 0.00644 0.00735 0.01017 0.01119 0.01697 0.01761 0.01890 0.02207 0.03023 0.03103 0.03632 0.03927 0.03995 0.04390 0.04517 0.04845 0.05356 0.05694 0.05841 0.05859 0.05949 0.06198 0.06206 0.06348 0.06579 0.07274 0.07466 0.07787 0.08161 0.09293 0.09489 0.09552 0.10142 0.10488 0.10499 0.10904 0.11159 0.11394 0.13550 0.14238 0.17365 0.19008 0.20304 0.21629 0.22318 0.23626 0.25915 0.25962 0.26596 0.28314 0.28630 0.30366 0.30554 0.31409 0.31765 0.32904 0.33485 0.33634 0.33832 0.33908 0.34018 0.34369 0.34408 0.34528 0.34556 0.34873 0.35235 0.35358 0.35633 0.36349 0.36545 0.46729 0.51770 R4 D40 D1 D34 D10 1 0.55479 -0.21849 -0.21473 0.19405 0.19264 D2 D41 D12 D3 D11 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000074 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 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 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 2.90990 2.91365 2.07171 3.78368 2.90670 2.08176 2.07729 2.85843 2.07695 2.08397 2.86889 2.07185 2.90544 2.08341 2.07661 2.07736 2.08197 2.56210 2.56352 2.86420 2.06388 2.06860 2.84307 2.09995 2.08541 2.65155 2.09423 2.07543 2.68534 2.05879 2.08757 1.75445 2.12448 1.69832 1.40956 1.71415 1.93581 1.94746 1.98861 2.00051 1.87514 1.63969 1.96114 2.01699 1.95573 2.00090 1.88336 2.06419 2.07808 2.06279 1.64011 1.96950 1.98792 1.98973 1.99266 1.87960 1.71035 1.91630 1.96531 1.96725 2.02736 1.87374 2.11921 1.99755 2.16419 2.03304 2.17642 2.06379 2.16596 1.95803 2.13177 1.85985 1.96989 1.98578 1.86508 1.92652 1.85389 1.94511 1.96303 1.88427 1.89107 1.92981 1.84842 2.01972 -1.39699 0.69054 2.78049 1.57938 -2.61628 -0.52633 3.06783 -1.12783 0.96212 1.19349 -3.03528 -0.94859 -1.77918 0.27523 2.36192 3.04446 -1.18431 0.90237 0.07735 -2.99513 -2.02236 1.18834 2.14758 -0.92491 0.10683 -1.91445 2.19699 -1.94049 2.32142 0.14967 2.17254 0.15126 -2.02049 1.36826 -2.19473 -2.88910 -0.16891 -0.73488 1.98531 -1.57331 0.48872 2.63876 1.98596 -2.23519 -0.08516 0.14038 -1.87441 2.23642 -1.90494 2.36346 0.19110 2.20761 0.19282 -1.97954 -2.69418 0.60156 0.37152 -2.61593 0.38305 -3.00417 -2.68740 0.20856 -2.36720 1.87414 -0.24008 0.63060 -1.41125 2.75772 1.22702 -2.92848 -0.89552 -2.15468 -0.02699 2.00597 -0.48200 1.60775 -2.65978 1.04434 -1.08764 -3.13261 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 2.90990 2.91365 2.07171 3.78368 2.90670 2.08176 2.07729 2.85843 2.07695 2.08397 2.86889 2.07185 2.90544 2.08341 2.07661 2.07736 2.08197 2.56210 2.56352 2.86420 2.06388 2.06860 2.84307 2.09995 2.08541 2.65155 2.09423 2.07543 2.68534 2.05879 2.08757 1.75445 2.12448 1.69832 1.40956 1.71415 1.93581 1.94746 1.98861 2.00051 1.87514 1.63969 1.96114 2.01699 1.95573 2.00090 1.88336 2.06419 2.07808 2.06279 1.64011 1.96950 1.98792 1.98973 1.99266 1.87960 1.71035 1.91630 1.96531 1.96725 2.02736 1.87374 2.11921 1.99755 2.16419 2.03304 2.17642 2.06379 2.16596 1.95803 2.13177 1.85985 1.96989 1.98578 1.86508 1.92652 1.85389 1.94511 1.96303 1.88427 1.89107 1.92981 1.84842 2.01972 -1.39699 0.69054 2.78049 1.57938 -2.61628 -0.52632 3.06783 -1.12783 0.96212 1.19349 -3.03528 -0.94859 -1.77918 0.27523 2.36192 3.04446 -1.18431 0.90237 0.07735 -2.99513 -2.02236 1.18834 2.14758 -0.92491 0.10683 -1.91445 2.19699 -1.94049 2.32142 0.14967 2.17253 0.15126 -2.02049 1.36827 -2.19473 -2.88910 -0.16891 -0.73488 1.98531 -1.57331 0.48872 2.63876 1.98596 -2.23519 -0.08516 0.14038 -1.87441 2.23642 -1.90494 2.36346 0.19109 2.20761 0.19282 -1.97954 -2.69418 0.60156 0.37152 -2.61593 0.38305 -3.00417 -2.68741 0.20856 -2.36720 1.87414 -0.24008 0.63060 -1.41125 2.75772 1.22702 -2.92848 -0.89552 -2.15468 -0.02699 2.00597 -0.48200 1.60775 -2.65978 1.04434 -1.08764 -3.13261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.575054e-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 R29 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 25 25 25 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 18 19 20 21 22 25 23 24 28 26 27 28 1.5399 1.5418 1.0963 2.0022 1.5382 1.1016 1.0993 1.5126 1.0991 1.1028 1.5182 1.0964 1.5375 1.1025 1.0989 1.0993 1.1017 1.3558 1.3566 1.5157 1.0922 1.0947 1.5045 1.1112 1.1036 1.4031 1.1082 1.0983 1.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 19 19 19 26 26 27 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 6 7 17 7 17 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 25 25 23 24 28 24 28 28 26 27 28 27 28 28 25 117.9602 119.6091 100.5228 121.7235 97.3068 80.7616 98.2136 110.914 111.5813 113.9388 114.621 107.4378 93.9471 112.3651 115.5652 112.0553 114.6432 107.9086 118.2691 119.0654 118.1894 93.9716 112.8442 113.8995 114.0031 114.1709 107.6929 97.9957 109.7956 112.6042 112.7149 116.159 107.3573 121.4216 114.4514 123.9988 116.4847 124.6998 118.2465 124.1005 112.187 122.1415 106.5615 112.8664 113.7768 106.861 110.3817 106.2201 111.4466 112.4734 107.9605 108.3505 110.5702 105.9067 115.7213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 7 7 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 22 22 22 18 23 24 19 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 25 25 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 28 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 25 22 25 23 24 28 23 24 28 26 27 28 26 27 28 25 25 25 20 20 -80.0415 39.565 159.3105 90.4917 -149.9017 -30.1562 175.7736 -64.6199 55.1256 68.3822 -173.9086 -54.3504 -101.9396 15.7696 135.3279 174.4346 -67.8561 51.7021 4.4321 -171.6084 -115.8727 68.0868 123.0472 -52.9933 6.1209 -109.6898 125.8781 -111.1818 133.0074 8.5754 124.4771 8.6663 -115.7657 78.3958 -125.7487 -165.5334 -9.6779 -42.1057 113.7499 -90.1442 28.0017 151.1897 113.7869 -128.0671 -4.8792 8.0433 -107.3956 128.1373 -109.145 135.4161 10.949 126.4869 11.0481 -113.4191 -154.3654 34.4668 21.2863 -149.8815 21.9473 -172.1263 -153.977 11.9494 -135.6305 107.3801 -13.7557 36.1309 -80.8586 158.0056 70.303 -167.7894 -51.3094 -123.454 -1.5463 114.9336 -27.6164 92.1174 -152.394 59.8364 -62.3171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 260 A 248 A 248 412 260 45 45 704.8961937420 28 28 28 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 -0.0203418343 0.000000 1.539852 0.000000 2.326766 1.538160 0.000000 1.869359 2.230305 1.512617 0.000000 2.323926 2.963287 2.601537 1.518152 0.000000 1.541839 2.640974 3.101301 2.234278 1.537491 0.000000 1.096299 2.289360 2.923496 2.312303 3.035479 2.314464 0.000000 2.189927 1.101621 2.225894 2.958716 3.231300 2.794140 3.128732 0.000000 2.196526 1.099256 2.232297 3.064984 3.998866 3.552117 2.539273 1.774180 0.000000 3.022612 2.204641 1.099077 2.178189 3.529256 4.038835 3.298918 3.036290 2.419191 0.000000 3.174981 2.246349 1.102789 2.212517 2.836865 3.587794 3.931304 2.465624 2.993906 1.780315 0.000000 2.579610 3.101397 2.258622 1.096375 2.253746 3.012060 2.573224 3.968558 3.722885 2.464333 2.995353 0.000000 3.032525 3.214638 2.739734 2.195418 1.102491 2.226753 3.917709 3.183427 4.307168 3.748064 2.532197 3.041141 0.000000 3.163114 4.000438 3.508665 2.205474 1.098895 2.225994 3.638783 4.325102 4.990955 4.303138 3.726072 2.482979 1.777486 0.000000 2.175717 3.559005 4.024392 2.917754 2.208533 1.099293 2.507191 3.801344 4.337333 4.857867 4.600479 3.397053 3.050848 2.419759 0.000000 2.212897 2.914330 3.623403 3.106653 2.251945 1.101734 3.116661 2.636718 3.810933 4.645267 3.904109 4.014718 2.479075 2.981209 1.773385 0.000000 2.002239 2.739751 4.084992 3.871128 4.040141 2.677962 2.122742 2.912372 2.820351 4.675095 4.856108 4.496477 4.639423 4.796259 2.858146 2.720859 0.000000 2.945783 3.013253 4.537490 4.734208 4.968730 3.696160 3.208014 2.880937 2.794006 5.065943 5.182293 5.465110 5.355851 5.856397 4.073940 3.453785 1.355807 0.000000 2.845654 3.950942 5.130521 4.588353 4.610975 3.173463 2.605488 4.201887 4.052841 5.689509 5.955806 5.015696 5.366072 5.120716 2.847107 3.320957 1.356557 2.394861 0.000000 4.289334 4.430796 5.940272 6.113779 6.393327 5.046177 4.287681 4.353485 3.998312 6.342199 6.636204 6.734541 6.842019 7.214464 5.222670 4.809731 2.443013 1.515669 2.836841 0.000000 3.213192 2.811722 4.325340 4.793082 4.978631 3.874625 3.748338 2.336160 2.650890 4.909449 4.771953 5.658871 5.144437 5.967775 4.484846 3.450140 2.171850 1.092156 3.362190 2.248754 0.000000 2.985559 4.324860 5.257426 4.460050 4.530199 3.257690 2.453124 4.772995 4.483617 5.742422 6.154894 4.664187 5.439474 4.841496 2.668439 3.698023 2.168778 3.370520 1.094657 3.810905 4.317061 0.000000 5.046842 5.054374 6.592009 6.851014 6.986290 5.623924 5.210320 4.748377 4.686809 7.069187 7.158295 7.571060 7.304322 7.839351 5.849859 5.183787 3.224034 2.119507 3.637475 1.111246 2.433932 4.682669 0.000000 4.740168 4.691837 6.144485 6.467891 6.971814 5.738559 4.608014 4.742989 4.017294 6.364855 6.885981 7.007924 7.438099 7.822336 5.970871 5.620243 3.121185 2.194309 3.577089 1.103553 2.776164 4.408651 1.778789 0.000000 4.227855 5.113540 6.440488 6.032906 5.972062 4.466865 4.054722 5.169656 5.076831 6.998187 7.208017 6.509706 6.625565 6.494105 4.132415 4.342336 2.375953 2.708843 1.504486 2.391396 3.681355 2.283438 2.935239 3.253629 0.000000 4.574702 5.374843 6.729988 6.356498 6.068674 4.531367 4.645628 5.210642 5.466366 7.413933 7.365048 6.962457 6.583557 6.606180 4.248911 4.149892 2.763024 2.899821 2.170455 2.703536 3.645562 3.031095 2.851467 3.737223 1.108220 0.000000 5.020923 6.045330 7.292075 6.742757 6.667529 5.193977 4.689035 6.187202 6.002492 7.807605 8.108609 7.094422 7.404762 7.055705 4.666188 5.168460 3.322135 3.772429 2.175522 3.288963 4.770611 2.508354 3.810197 4.001191 1.098269 1.789055 0.000000 4.654057 5.202111 6.630691 6.504727 6.701706 5.261067 4.427390 5.269545 4.874098 7.040021 7.424086 6.988299 7.306286 7.360753 5.140254 5.138107 2.703521 2.445591 2.366700 1.403141 3.408271 3.180982 2.071172 2.012879 1.421020 2.086642 2.020139 0.000000 C11H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1365,-.0844,-.3384;-1.5089,1.3516,.0744;-3.0002,1.3081,-.2998;-2.9802,-.1665,-.6361;-3.0121,-1.1652,.5068;-1.4814,-1.2289,.6354;-.7866,-.2812,-1.3585;-1.322,1.5132,1.148;-.9196,2.0969,-.4783;-3.2294,1.9285,-1.1776;-3.7011,1.5867,.5047;-3.3377,-.4934,-1.6197;-3.5215,-.774,1.4029;-3.4822,-2.124,.2473;-1.063,-2.1744,.2618;-1.0714,-1.0642,1.6447;.8387,-.0582,-.0114;1.4501,1.0202,.5375;1.4965,-1.1569,-.4591;2.9175,1.2063,.2071;1.0044,1.6693,1.2944;1.116,-1.825,-1.2383;3.4262,1.4673,1.16;3.0973,2.0418,-.491;2.9364,-1.1739,-.0231;3.0277,-1.3547,1.0664;3.5257,-1.9359,-.5506;3.5147,.0763,-.372; 2.2422304 0.5002620 0.4394805 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -503.270403556350 -503.270403556 1 0.5012 4.976613055922e+02 -2.576396352179e+03 8.705887911224e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.5012 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548507. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.47D+02 8.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.51D+01 6.69D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 8.89D-01 1.84D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.73D-02 2.17D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.08D-04 1.17D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.11D-06 1.19D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.95D-08 1.24D-05. 44 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.49D-10 1.09D-06. 6 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.11D-12 6.68D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 8.06D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.50D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.633 2.681 120.605 10.010 8.538 94.438 200.176 4.062 136.857 11.523 14.492 116.898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.00297 0.06248 -0.02588 0.17866 -0.02438 0.08154 0.01860 -0.00042 -0.00020 0.00026 0.00380 -0.00470 0.00307 0.00033 -0.00057 -0.00043 0.28630 -0.06841 -0.09049 0.03626 0.00939 0.00770 -0.00985 -0.00781 0.02463 -0.00315 0.00003 -0.02945 1.66904 35.12032 -14.54725 100.42156 -13.70664 45.83530 41.56554 -0.94304 -0.44959 0.58102 8.50246 -10.50090 6.85750 0.74451 -1.26344 -0.95313 160.93053 -38.45233 -50.86169 20.38275 20.97944 17.21524 -22.01463 -17.46361 13.84541 -7.03840 0.05677 8.92750 0.59555 12.53180 -5.19082 35.83291 -4.89087 16.35518 14.83162 -0.33650 -0.16042 0.20732 3.03389 -3.74698 2.44693 0.26566 -0.45083 -0.34010 57.42401 -13.72075 -18.14872 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0.0065 -1.805 -1.685 3.49 -0.644 -0.601 1.245 -0.602 -0.562 1.164 13 H 1 0.4521 0.379 0.8074 0.8743 -0.3676 -0.317 0.1767 0.8492 -0.4976 -0.0039 -0.0033 0.0072 -2.104 -1.739 3.844 -0.751 -0.621 1.371 -0.702 -0.58 1.282 14 H 1 0.9076 0.2754 -0.3169 0.2568 0.2332 0.9379 -0.3322 0.9326 -0.1409 -0.0066 1.0E-4 0.0064 -3.504 0.07 3.434 -1.25 0.025 1.225 -1.169 0.023 1.146 15 H 1 -0.4504 0.8073 0.3814 0.7939 0.5575 -0.2427 0.4086 -0.1935 0.892 -0.0039 -0.002 0.0059 -2.102 -1.046 3.147 -0.75 -0.373 1.123 -0.701 -0.349 1.05 16 H 1 -0.0291 0.8963 0.4426 -0.023 -0.4433 0.8961 0.9993 0.0159 0.0335 -0.2674 0.0148 0.2526 -35.884 1.987 33.897 -12.804 0.709 12.095 -11.97 0.663 11.307 17 C 13 0.3952 -0.5152 0.7605 0.7308 -0.3253 -0.6001 0.5565 0.793 0.248 -0.4589 0.2077 0.2512 -61.586 27.875 33.711 -21.976 9.946 12.029 -20.543 9.298 11.245 18 C 13 -0.4065 -0.5068 0.7602 0.7102 0.3481 0.6119 -0.5748 0.7886 0.2185 -0.4528 0.2086 0.2442 -60.767 27.997 32.77 -21.683 9.99 11.693 -20.27 9.339 10.931 19 C 13 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