Gaussian 16 GINC-N6034 ZW519 F-TS-allene-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 45 45 258 (5D, 7F) def2SVP 84 84 84 84 84 84 C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9501,.0114,-.4239;-1.4566,-1.38,-.0766;-2.5863,-.8711,-.8247;-3.6398,-.0361,-.1667;-2.9343,.7899,.9169;-1.5551,1.1785,.3686;-.7605,.1868,-1.492;-1.5769,-1.5409,1.0011;-.8395,-2.1611,-.5354;-2.6622,-1.1088,-1.8881;-4.4532,-.6517,.2614;-4.1059,.6209,-.9183;-2.8146,.1828,1.8277;-3.5219,1.6712,1.2126;-1.6413,2.0507,-.2976;-.8776,1.4762,1.1818;.8545,-.006,-.1095;1.4661,1.1116,-.5754;1.4239,-1.0363,.5571;2.8522,1.3133,-.0203;1.1144,1.6665,-1.4517;2.9268,-1.213,.4314;.8965,-1.6182,1.3184;3.6264,-.009,-.2329;2.8201,1.5463,1.0599;3.3724,2.1472,-.5161;3.2014,-2.138,-.1082;3.3195,-1.3459,1.4556;3.7031,-.1783,-1.3195;4.6593,.0754,.1446; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542657.1.houk_pod_xgold.q/Gau-10418.inp" -scrdir="/work/9542657.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 F-TS-allene-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 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 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 22 22 22 24 24 2 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 23 24 25 26 24 27 28 29 30 1.5209 1.535 1.0989 1.8318 1.4474 1.0963 1.0961 1.4966 1.0923 1.5343 1.1063 1.1017 1.5342 1.1011 1.0997 1.1009 1.0994 1.3565 1.3528 1.5066 1.0953 1.5185 1.0937 1.547 1.1055 1.1008 1.5428 1.1055 1.105 1.1024 1.103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 6 6 7 1 1 1 3 3 8 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 24 24 25 19 19 19 24 24 27 20 20 20 22 22 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 22 22 22 22 22 22 24 24 24 24 24 24 6 7 17 7 17 17 3 8 9 8 9 9 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 116.5146 115.1832 106.2705 116.6449 107.8676 89.906 79.6438 113.2829 111.6466 118.2959 118.2754 111.6339 121.2204 118.7401 120.0395 106.6919 112.1596 109.3051 111.3701 110.8077 106.543 107.2954 109.7138 112.0645 109.7233 111.9316 106.112 110.2584 108.7092 110.1768 110.2748 110.992 106.3335 112.1736 120.4303 127.3627 113.4909 123.1921 121.4883 117.6739 123.0344 118.2292 107.1773 111.1958 111.7341 109.2046 110.4313 107.1018 113.1827 112.5597 106.7973 109.278 109.3802 105.2761 112.3912 107.5496 110.8661 109.6405 109.6965 106.4988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 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 8 8 9 9 2 2 2 10 10 10 3 3 3 11 11 11 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 23 23 23 18 18 18 25 25 25 26 26 26 19 19 19 27 27 27 28 28 28 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 3 3 3 3 3 3 4 4 4 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 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 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 4 4 4 4 4 4 5 5 5 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 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 4 10 4 10 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 23 22 23 24 25 26 24 25 26 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 20 29 30 20 29 30 20 29 30 74.999 -41.4857 -168.5413 -67.037 176.4783 49.4227 -164.8157 78.6996 -48.356 -23.9405 -144.9362 98.9103 117.5358 -3.4599 -119.6135 -143.268 95.7363 -20.4172 170.4144 -11.5386 -63.9446 114.1024 54.1324 -127.8206 -84.3776 95.7487 26.5977 -153.2761 166.5054 -13.3683 33.4488 -88.7517 153.3163 -146.679 91.1204 -26.8116 36.6248 -82.5215 159.8762 159.3211 40.1748 -77.4275 -82.2682 158.5855 40.9832 -39.0403 81.0156 -161.4126 80.0998 -159.8443 -42.2725 -162.3735 -42.3176 75.2542 164.3478 -30.8799 -13.5335 151.2389 162.1049 -29.9072 -20.1707 147.8172 51.1991 -68.0859 172.3015 -113.864 126.851 7.2384 11.2561 -113.2725 131.6766 -157.3222 78.1491 -36.9017 -57.4307 63.3374 179.3976 63.1274 -176.1046 -60.0444 -179.3522 -58.5842 57.476 27.173 -92.3845 150.9978 153.4663 33.9088 -82.7089 -91.7671 148.6754 32.0577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 270 A 258 A 426 270 701.6435680376 30 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 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.13036 0.00095 0.00184 0.00271 0.00460 0.00490 0.00643 0.00892 0.00997 0.01173 0.01468 0.01615 0.02088 0.02779 0.02851 0.03047 0.03453 0.03588 0.03873 0.03913 0.04006 0.04107 0.04177 0.04256 0.04407 0.04496 0.04714 0.05439 0.05642 0.06045 0.06376 0.06468 0.06614 0.07026 0.07195 0.07637 0.07745 0.07921 0.08079 0.08542 0.09501 0.09685 0.09862 0.10242 0.10664 0.11001 0.11269 0.12295 0.14101 0.14167 0.17509 0.18452 0.20520 0.22884 0.24785 0.25673 0.26136 0.26180 0.26806 0.28008 0.29734 0.31054 0.31688 0.32655 0.32931 0.33233 0.33487 0.33509 0.33637 0.33733 0.33854 0.33990 0.34055 0.34272 0.34416 0.34543 0.35033 0.35463 0.35530 0.35563 0.35838 0.36418 0.44989 0.49642 6.129818875e-14 0.00000000e+00 Linear search 1 2 0.00000439 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.84075 2.89490 2.06741 3.82601 2.77096 2.07281 2.06871 2.83602 2.06393 2.89886 2.08969 2.08270 2.89789 2.08162 2.07864 2.08207 2.07774 2.57110 2.56045 2.84973 2.06971 2.86537 2.06836 2.92144 2.08806 2.07960 2.91122 2.08741 2.08902 2.08319 2.08241 2.07093 2.04546 1.82242 2.07343 1.79581 1.49204 1.32881 2.01207 1.98333 2.06704 2.04900 1.94787 2.10560 2.07335 2.09797 1.85517 1.96723 1.90760 1.94401 1.92872 1.86183 1.86113 1.91857 1.96258 1.91378 1.95530 1.85291 1.90655 1.89327 1.94596 1.92116 1.93666 1.85936 1.98868 2.08661 2.20789 1.99733 2.14828 2.11797 2.06843 2.14237 2.06406 1.86813 1.94034 1.95003 1.91135 1.92666 1.86779 1.97274 1.95655 1.86050 1.91625 1.91407 1.83769 1.96727 1.87933 1.92993 1.91165 1.91308 1.85910 1.33539 -0.67523 -2.95522 -1.35062 2.92194 0.64195 -2.96219 1.31037 -0.96962 -0.43693 -2.53121 1.70986 2.24173 0.14745 -1.89466 -2.43692 1.75198 -0.29014 2.95633 -0.18461 -1.15347 1.98878 0.91532 -2.22561 -1.51785 1.74357 0.42832 -2.59345 2.85059 -0.17117 0.65266 -1.48164 2.73447 -2.61045 1.53844 -0.52864 0.61173 -1.46159 2.76133 2.76068 0.68735 -1.37291 -1.45622 2.75364 0.69338 -0.68549 1.39155 -2.83781 1.39096 -2.81518 -0.76135 -2.83961 -0.76257 1.29126 2.90566 -0.44516 -0.23664 2.69572 2.81757 -0.46485 -0.32328 2.67749 0.87537 -1.21133 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1.86779 1.97274 1.95655 1.86050 1.91625 1.91407 1.83769 1.96727 1.87933 1.92993 1.91165 1.91308 1.85910 1.33539 -0.67523 -2.95522 -1.35062 2.92193 0.64195 -2.96219 1.31037 -0.96962 -0.43693 -2.53121 1.70986 2.24173 0.14745 -1.89466 -2.43692 1.75198 -0.29014 2.95633 -0.18460 -1.15347 1.98878 0.91533 -2.22561 -1.51785 1.74357 0.42832 -2.59345 2.85060 -0.17117 0.65266 -1.48164 2.73447 -2.61045 1.53844 -0.52864 0.61173 -1.46159 2.76133 2.76068 0.68735 -1.37291 -1.45621 2.75364 0.69338 -0.68549 1.39155 -2.83781 1.39096 -2.81518 -0.76135 -2.83961 -0.76257 1.29126 2.90567 -0.44516 -0.23663 2.69572 2.81756 -0.46485 -0.32328 2.67749 0.87537 -1.21133 2.98644 -2.06100 2.13548 0.05007 0.15759 -2.01942 2.26164 -2.84958 1.25660 -0.74553 -0.99838 1.11201 3.13663 1.10686 -3.06593 -1.04131 -3.12422 -1.01382 1.01080 0.50284 -1.58900 2.66038 2.70159 0.60975 -1.42406 -1.57041 2.62094 0.58713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000019 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.220519e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 22 22 22 24 24 2 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 23 24 25 26 24 27 28 29 30 1.5033 1.5319 1.094 2.0246 1.4663 1.0969 1.0947 1.5008 1.0922 1.534 1.1058 1.1021 1.5335 1.1015 1.1 1.1018 1.0995 1.3606 1.3549 1.508 1.0952 1.5163 1.0945 1.546 1.105 1.1005 1.5406 1.1046 1.1055 1.1024 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 6 6 7 1 1 1 3 3 8 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 24 24 25 19 19 19 24 24 27 20 20 20 22 22 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 22 22 22 22 22 22 24 24 24 24 24 24 6 7 17 7 17 17 3 8 9 8 9 9 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 118.6553 117.196 104.4169 118.7989 102.8925 85.4874 76.1354 115.2832 113.6364 118.4326 117.399 111.605 120.6422 118.794 120.2047 106.2932 112.7138 109.2974 111.3834 110.5078 106.6751 106.6348 109.9261 112.4473 109.6515 112.0307 106.164 109.2372 108.4765 111.4952 110.0745 110.9625 106.5337 113.9432 119.5541 126.5027 114.4386 123.0874 121.351 118.5121 122.7489 118.262 107.0363 111.1732 111.7285 109.5125 110.3894 107.0165 113.0297 112.1018 106.5988 109.793 109.6681 105.292 112.7165 107.6775 110.5768 109.5297 109.6114 106.5186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 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 8 8 9 9 2 2 2 10 10 10 3 3 3 11 11 11 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 23 23 23 18 18 18 25 25 25 26 26 26 19 19 19 27 27 27 28 28 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 3 3 3 3 3 3 4 4 4 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 20 20 20 20 20 20 22 22 22 22 22 22 22 22 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 4 4 4 4 4 4 5 5 5 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 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 4 10 4 10 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 23 22 23 24 25 26 24 25 26 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 20 29 30 20 29 30 20 29 76.5123 -38.6881 -169.3218 -77.385 167.4146 36.7809 -169.721 75.0785 -55.5551 -25.034 -145.0275 97.9678 128.4419 8.4484 -108.5563 -139.6255 100.381 -16.6237 169.3853 -10.5772 -66.089 113.9485 52.4442 -127.5183 -86.9661 99.8994 24.5408 -148.5937 163.3271 -9.8074 37.3946 -84.8918 156.6737 -149.5677 88.1459 -30.2886 35.0498 -83.7432 158.2123 158.1753 39.3823 -78.6622 -83.435 157.772 39.7275 -39.2759 79.7298 -162.5945 79.6962 -161.2981 -43.6223 -162.6978 -43.6921 73.9836 166.4823 -25.5061 -13.5583 154.4534 161.4347 -26.6337 -18.5227 153.4089 50.1549 -69.4042 171.1106 -118.0868 122.3541 2.8689 9.0291 -115.704 129.5821 -163.2687 71.9981 -42.7158 -57.2032 63.7137 179.7156 63.4184 -175.6646 -59.6627 -179.0044 -58.0874 57.9144 28.8105 -91.0432 152.4283 154.7895 34.9358 -81.5928 -89.9778 150.1685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0226222613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 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2.522764 2.522842 2.657265 2.360432 1.766451 0.000000 C12H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0762,.0031,-.5067;-1.5196,-1.3886,-.1513;-2.6815,-.814,-.8369;-3.7053,-.0237,-.0756;-2.9318,.7843,.9742;-1.5963,1.1761,.3302;-.7849,.1851,-1.5454;-1.5969,-1.5956,.9231;-.9635,-2.1734,-.674;-2.85,-1.0647,-1.8865;-4.4751,-.6632,.3947;-4.2343,.6503,-.7687;-2.7456,.1624,1.8642;-3.4934,1.6621,1.3261;-1.737,2.0437,-.3341;-.8662,1.4814,1.0934;.9102,.0147,-.1153;1.5585,1.116,-.5821;1.465,-1.0228,.5569;2.9507,1.3001,-.0325;1.1981,1.7071,-1.4308;2.9662,-1.219,.4739;.8988,-1.6454,1.2567;3.6904,-.0454,-.2127;2.9246,1.5662,1.0396;3.4902,2.1067,-.5515;3.2344,-2.1674,-.025;3.329,-1.3234,1.5129;3.768,-.2425,-1.2946;4.7222,.0259,.1676; 2.3190867 0.4679214 0.4286083 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 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= 269 269 269 269 269 MxSgAt= 30 MxSgA2= 30. 1 0.7833 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562082. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.14D+02 9.11D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.47D+01 7.44D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.56D-01 1.43D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.16D-02 1.29D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 9.93D-05 8.05D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 9.01D-07 7.59D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 7.68D-09 7.01D-06. 43 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 5.27D-11 5.18D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 3.75D-13 3.74D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 2.91D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 680 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.970 10.024 122.219 11.644 -6.554 104.425 188.555 9.413 142.319 11.991 -11.184 128.072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.07135 0.00559 -0.15563 0.03005 -0.01543 -0.01296 -0.01458 -0.00360 -0.00117 0.00988 -0.01777 -0.00318 0.00030 0.00040 0.00087 0.00176 -0.24677 0.13222 0.10046 -0.03126 -0.00932 -0.03232 -0.00941 0.04366 0.00742 -0.00019 0.00780 0.00831 -0.00015 0.00290 -40.10568 3.13942 -87.48074 16.89186 -8.67521 -7.28679 -32.57788 -8.05557 -2.61483 22.08637 -39.71339 -7.11747 0.67292 0.88321 1.93955 3.93056 -138.71028 74.32111 56.46793 -17.57124 -20.83449 -18.16413 -21.02846 24.53884 16.58144 -0.42913 17.42168 18.56531 -0.34329 6.47364 -14.31070 1.12022 -31.21530 6.02744 -3.09553 -2.60011 -11.62460 -2.87443 -0.93304 7.88097 -14.17073 -2.53969 0.24011 0.31515 0.69208 1.40252 -49.49528 26.51962 20.14916 -6.26986 -7.43426 -6.48141 -7.50348 8.75607 5.91667 -0.15312 6.21649 6.62457 -0.12249 2.30996 -13.37781 1.04720 -29.18043 5.63452 -2.89374 -2.43061 -10.86681 -2.68705 -0.87221 7.36722 -13.24696 -2.37413 0.22446 0.29461 0.64696 1.31109 -46.26877 24.79085 18.83567 -5.86113 -6.94964 -6.05890 -7.01434 8.18528 5.53097 -0.14314 5.81125 6.19272 -0.11451 2.15937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.152000 -0.000924 -0.034824 -0.002334 0.008964 0.002863 -0.004668 0.007056 0.001429 0.034489 -0.005045 -0.003732 0.004470 0.002681 0.005707 0.002994 -0.157517 -0.053956 -0.190277 -0.000394 -0.020609 -0.008399 -0.014884 0.009094 0.000490 0.004931 0.002911 0.003257 0.000607 0.003964 -0.113469 -0.026720 -0.322264 0.002156 -0.001913 -0.005158 -0.004331 0.002727 -0.005879 0.014389 0.003305 -0.003427 0.001734 -0.002413 -0.006393 -0.002683 0.160615 -0.066892 -0.008320 0.000791 -0.008719 0.003111 -0.002016 0.006106 -0.000737 -0.000512 0.000390 -0.002219 -0.001553 -0.001697 -0.038531 0.027644 0.357088 0.000179 -0.007052 0.002295 0.008999 -0.009783 0.004450 -0.048878 0.001740 0.007159 -0.006204 -0.000267 0.000686 -0.000311 -0.003098 0.120848 0.198597 -0.000397 0.029328 0.005288 0.016900 -0.015200 0.000247 -0.004419 -0.003300 -0.001039 0.000946 -0.002267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.013451 -0.035658 -0.557672 0.002625 -0.005586 0.002666 -0.004831 0.001862 0.009409 -0.023910 0.002509 0.009114 0.000137 0.001490 -0.003563 -0.001094 0.004476 -0.250279 0.138405 -0.004567 -0.026238 0.007168 0.024004 -0.021412 0.001348 0.003988 -0.003880 -0.001804 -0.003469 0.000354 0.091163 0.004339 0.119574 0.007036 -0.008809 -0.003444 0.002438 -0.006439 0.002683 -0.001076 0.007608 0.000575 -0.000550 0.000608 -0.000649 -0.005146 -0.002762 -0.306968 0.164338 -0.004802 0.009566 0.005485 -0.019656 -0.001195 0.005865 0.000242 -0.002657 0.002479 -0.003669 0.001258 0.006548 0.020733 0.152306 -0.002401 -0.017458 -0.008515 0.008861 0.003745 0.001989 -0.018957 -0.002150 -0.000354 -0.002739 -0.003686 -0.001621 -0.003744 -0.143349 0.316415 0.342434 -0.000232 -0.015554 0.004233 -0.007384 -0.003403 0.000763 0.000942 0.000491 -0.002306 0.002111 0.000192 -0.0355 0.9984 -0.0436 -0.3738 0.0272 0.9271 0.9268 0.0492 0.3722 -0.1142 -0.0751 0.1893 -15.329 -10.077 25.406 -5.47 -3.596 9.065 -5.113 -3.361 8.474 1 C 13 0.5397 0.8104 -0.2281 0.7753 -0.3729 0.5098 -0.3281 0.4519 0.8295 -0.0563 0.0191 0.0372 -7.555 2.56 4.995 -2.696 0.914 1.782 -2.52 0.854 1.666 2 C 13 0.6041 0.7792 -0.1668 -0.0212 0.225 0.9741 0.7966 -0.5849 0.1525 -0.7872 0.3897 0.3975 -105.635 52.289 53.346 -37.693 18.658 19.035 -35.236 17.442 17.794 3 C 13 0.7305 -0.2957 -0.6155 0.2603 0.9539 -0.1494 0.6313 -0.0511 0.7738 -0.0093 0.0032 0.0061 -1.251 0.436 0.816 -0.447 0.156 0.291 -0.417 0.145 0.272 4 C 13 0.2892 0.6169 0.732 0.7844 -0.5911 0.1882 -0.5488 -0.5197 0.6548 -0.0252 0.0111 0.0142 -3.388 1.484 1.904 -1.209 0.53 0.679 -1.13 0.495 0.635 5 C 13 -0.0275 0.8401 0.5417 0.8652 -0.2514 0.4339 -0.5007 -0.4806 0.72 -0.0107 4.0E-4 0.0104 -1.441 0.048 1.392 -0.514 0.017 0.497 -0.481 0.016 0.464 6 C 13 0.5687 0.7358 -0.3678 0.8226 -0.5094 0.2527 0.0014 0.4463 0.8949 -0.0125 -9.0E-4 0.0134 -6.666 -0.495 7.161 -2.379 -0.176 2.555 -2.224 -0.165 2.389 7 H 1 0.3162 -0.2542 0.914 -0.0123 0.9622 0.2719 0.9486 0.0973 -0.3011 -0.0131 0.0038 0.0093 -6.964 2.007 4.957 -2.485 0.716 1.769 -2.323 0.669 1.654 8 H 1 -0.5637 0.8259 -0.0077 -0.4346 -0.2886 0.8531 0.7024 0.4843 0.5216 -0.0123 0.0024 0.0099 -6.573 1.286 5.287 -2.346 0.459 1.887 -2.193 0.429 1.764 9 H 1 0.0897 0.2919 0.9522 0.578 0.7634 -0.2884 0.8111 -0.5763 0.1003 -0.0548 0.0034 0.0513 -29.234 1.84 27.394 -10.431 0.656 9.775 -9.751 0.614 9.138 10 H 1 0.8138 -0.2272 -0.5349 0.2745 0.9615 0.0093 0.5122 -0.1544 0.8448 -0.0107 0.004 0.0067 -5.734 2.135 3.599 -2.046 0.762 1.284 -1.913 0.712 1.201 11 H 1 0.7128 -0.7006 -0.0331 0.696 0.7124 -0.0905 0.087 0.0415 0.9953 -0.0127 0.0055 0.0072 -6.785 2.946 3.838 -2.421 1.051 1.37 -2.263 0.983 1.28 12 H 1 0.0419 0.296 0.9543 -0.1492 0.9463 -0.2869 0.9879 0.1304 -0.0838 -0.0071 0.0025 0.0045 -3.776 1.357 2.419 -1.348 0.484 0.863 -1.26 0.453 0.807 13 H 1 -0.1879 0.7913 0.5818 0.4832 -0.4412 0.7562 0.8551 0.4232 -0.2995 -0.0055 0.0023 0.0032 -2.922 1.212 1.71 -1.043 0.433 0.61 -0.975 0.404 0.57 14 H 1 0.2603 0.9442 0.2021 -0.0198 -0.204 0.9788 0.9653 -0.2587 -0.0345 -0.0077 0.001 0.0067 -4.12 0.553 3.567 -1.47 0.197 1.273 -1.374 0.185 1.19 15 H 1 0.4001 0.6436 0.6525 -0.502 0.7495 -0.4314 0.7667 0.155 -0.623 -0.0072 2.0E-4 0.007 -3.82 0.11 3.71 -1.363 0.039 1.324 -1.274 0.037 1.238 16 H 1 0.9999 -0.0103 0.0083 -0.002 0.5021 0.8648 0.0131 0.8648 -0.502 -0.1576 -0.0863 0.2439 -21.147 -11.583 32.729 -7.546 -4.133 11.679 -7.054 -3.864 10.917 17 C 13 0.5129 0.8247 -0.2381 0.6835 -0.2246 0.6945 -0.5193 0.519 0.679 -0.3139 -0.2836 0.5975 -42.121 -38.057 80.179 -15.03 -13.58 28.61 -14.05 -12.695 26.745 18 C 13 -0.5749 0.744 -0.3406 0.7651 0.3413 -0.546 0.2899 0.5745 0.7655 -0.272 -0.2458 0.5178 -36.504 -32.984 69.488 -13.026 -11.769 24.795 -12.176 -11.002 23.179 19 C 13 0.7136 0.4412 0.5442 0.0882 0.714 -0.6946 0.695 -0.5437 -0.4705 -0.0069 5.0E-4 0.0064 -0.923 0.061 0.863 -0.329 0.022 0.308 -0.308 0.02 0.288 20 C 13 0.7736 0.6327 0.0344 -0.5493 0.6426 0.5342 0.3159 -0.4321 0.8447 -0.0416 8.0E-4 0.0409 -22.219 0.417 21.802 -7.928 0.149 7.78 -7.412 0.139 7.272 21 H 1 0.91 -0.3664 -0.1939 -0.129 -0.6948 0.7075 0.394 0.6189 0.6796 -0.0125 1.0E-4 0.0123 -1.671 0.018 1.654 -0.596 0.006 0.59 -0.557 0.006 0.552 22 C 13 0.8173 -0.5282 0.2302 0.275 0.7086 0.6498 -0.5064 -0.4677 0.7244 -0.0359 5.0E-4 0.0354 -19.174 0.282 18.892 -6.842 0.101 6.741 -6.396 0.094 6.302 23 H 1 0.4126 0.4774 0.7758 -0.546 -0.5522 0.6301 0.7292 -0.6835 0.0328 -0.0179 -0.0112 0.0291 -2.406 -1.501 3.907 -0.858 -0.535 1.394 -0.803 -0.501 1.303 24 C 13 0.7049 -0.0862 -0.704 -0.0834 0.9756 -0.203 0.7044 0.2018 0.6805 -0.0055 -0.001 0.0065 -2.952 -0.539 3.491 -1.053 -0.192 1.246 -0.985 -0.18 1.165 25 H 1 0.1058 -0.3128 0.9439 -0.4615 0.8253 0.3253 0.8808 0.4701 0.0571 -0.0047 -0.0024 0.0071 -2.51 -1.265 3.774 -0.896 -0.451 1.347 -0.837 -0.422 1.259 26 H 1 0.444 0.2649 0.856 0.3985 0.7973 -0.4534 0.8025 -0.5424 -0.2484 -0.0045 -0.0018 0.0064 -2.415 -0.976 3.391 -0.862 -0.348 1.21 -0.806 -0.326 1.131 27 H 1 -0.0179 0.7827 0.6222 -0.5572 -0.5245 0.6438 0.8302 -0.3351 0.4455 -0.004 -0.0013 0.0053 -2.14 -0.697 2.836 -0.764 -0.249 1.012 -0.714 -0.232 0.946 28 H 1 0.6599 0.7317 0.1707 0.371 -0.5148 0.7728 0.6534 -0.4467 -0.6112 -0.0042 -0.0022 0.0064 -2.235 -1.185 3.421 -0.798 -0.423 1.221 -0.746 -0.395 1.141 29 H 1 -3.75626007e-01 3.38289865e-02 -2.16156271e-02 2.30970255e+02 1.00239728e+01 1.22218525e+02 1.16444578e+01 -6.55443866e+00 1.04425174e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.062104495 -0.000449388 0.016636786 0.006742860 0.010655828 -0.003104386 -0.038342362 -0.016448091 -0.012216217 0.001459354 -0.000937637 -0.000399521 -0.000420707 0.000839062 -0.000676858 -0.001699722 0.000522196 0.000156939 -0.006361336 -0.000719406 -0.000372209 -0.000770354 -0.000720427 0.000156006 -0.002444375 -0.000572493 -0.000297038 -0.001011192 -0.000516811 0.000251990 -0.000886775 0.000488208 0.000921215 -0.000284718 0.000469120 0.000124193 0.000178443 0.000021796 0.000175272 0.000136789 0.000275683 0.000123548 -0.000377957 0.000310937 -0.000053779 -0.000450453 -0.000152385 0.000236135 -0.051263393 0.001225810 -0.003704210 0.020375118 0.005500836 -0.002779230 0.016449837 -0.001808745 0.005150942 0.003701708 0.000525750 -0.005422230 -0.002543697 0.002790654 0.003217897 -0.000034844 0.002137807 0.006212287 -0.002030657 -0.003672502 -0.004286272 -0.000703163 0.000915837 -0.000309980 -0.001019093 0.000251698 -0.000615620 0.000812187 -0.000314265 0.000435330 -0.001990581 -0.000015810 0.000576967 0.001209837 -0.000522649 -0.000051804 0.000159159 -0.000110260 0.000010717 -0.000694410 0.000029646 -0.000096870 0.062104495 0.010438897 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4889 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562089. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.44D+02 9.22D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+01 6.76D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.85D-01 1.56D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.60D-02 2.08D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.57D-04 1.15D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.55D-06 1.21D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.42D-08 8.18D-06. 43 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.04D-10 8.05D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.75D-13 6.95D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.90D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 680 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5380 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562089. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.32D+02 8.31D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.85D+01 7.36D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.12D-01 1.51D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.38D-02 1.70D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.35D-04 9.64D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.30D-06 9.57D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.17D-08 9.00D-06. 43 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 8.73D-11 6.31D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.57D-13 6.08D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.98D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 680 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5641 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562089. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.28D+02 8.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.80D+01 7.40D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.93D-01 1.51D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.33D-02 1.70D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.29D-04 9.05D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.24D-06 8.99D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-08 8.97D-06. 44 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 8.33D-11 6.07D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.25D-13 5.71D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.68D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 681 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -467.344285061701 -467.389098626029 -0.044813564328 -467.444480719620 -0.055382093591 -467.451847964703 -0.007367245083 -467.454115484646 -0.002267519943 -467.455124877814 -0.001009393168 -467.455368436748 -0.000243558934 -467.455445090616 -0.000076653868 -467.455491209514 -0.000046118898 -467.455529667602 -0.000038458088 -467.455545580032 -0.000015912431 -467.455550943189 -0.000005363157 -467.455552416546 -0.000001473357 -467.455552881866 -0.000000465320 -467.455552979805 -0.000000097939 -467.455552990419 -0.000000010614 -467.455552991713 -0.000000001294 -467.455552991945 -0.000000000233 -467.455552992016 -0.000000000071 -467.455552992023 -0.000000000007 -467.455552992025 -0.000000000002 -467.455552992025 -0.000000000000 -467.455552992 22 0.5651 4.616886586631e+02 -2.468438892548e+03 8.448652565133e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221072642 LenY= 3220999301 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. 0.5651 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562089. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.28D+02 8.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.80D+01 7.40D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.93D-01 1.51D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.33D-02 1.70D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.29D-04 9.03D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.24D-06 8.96D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-08 8.96D-06. 44 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 8.32D-11 6.06D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.24D-13 5.70D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.68D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 681 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.807 11.023 122.940 11.382 -6.941 104.986 198.226 12.422 143.187 13.539 -11.792 128.894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.05508 0.00541 0.10521 -0.01642 0.00781 0.01620 0.01280 0.00198 0.00036 -0.00565 0.01088 0.00167 -0.00011 -0.00029 -0.00093 -0.00221 0.33814 -0.10302 -0.08218 0.03579 0.00942 0.03902 0.00996 -0.03368 -0.00679 0.00037 -0.00691 -0.00812 0.00014 -0.00202 30.95925 3.03881 59.13819 -9.23153 4.39051 9.10826 28.60881 4.41620 0.79983 -12.63527 24.30763 3.73471 -0.24401 -0.64723 -2.08945 -4.93405 190.06677 -57.90776 -46.19524 20.11784 21.04610 21.93167 22.25162 -18.93002 -15.18096 0.82285 -15.45153 -18.13965 0.30677 -4.52057 11.04703 1.08432 21.10198 -3.29404 1.56664 3.25005 10.20834 1.57581 0.28540 -4.50858 8.67357 1.33264 -0.08707 -0.23095 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0.000743 0.000305 0.001396 0.000544 0.001125 0.041577 -0.024401 -0.216031 0.000906 0.004311 -0.005035 -0.005858 0.005843 -0.003607 0.029318 -0.000389 -0.004405 0.003665 0.000343 -0.001029 -0.000087 -0.081442 -0.121778 -0.213533 -0.005313 -0.023240 -0.012695 -0.012037 0.011564 0.000315 0.003154 0.002212 0.001247 -0.000793 0.001516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.016697 0.034599 0.343884 -0.001736 0.003171 -0.006733 0.001530 -0.000205 -0.004386 0.015548 -0.000902 -0.005643 0.000031 -0.000814 0.001280 -0.001520 0.000136 0.218316 -0.114151 0.005867 0.023494 -0.010236 -0.023067 0.017545 -0.000323 -0.002212 0.002451 0.000935 0.002771 -0.000308 -0.090859 -0.008321 -0.081613 -0.005345 0.006899 0.000323 0.003810 0.003250 -0.002594 0.004685 -0.004834 -0.001081 0.000340 -0.000377 0.000665 0.002183 0.045957 0.247227 -0.128944 0.010432 -0.009196 -0.004261 0.017776 -0.000222 -0.003978 -0.000439 0.001915 -0.001313 0.002239 -0.000990 -0.006076 -0.013991 -0.102531 0.001852 0.010607 0.006441 -0.005221 -0.002872 -0.000016 0.011041 0.001045 0.000753 0.001602 0.002409 0.000479 0.004149 0.134564 -0.289903 -0.318733 0.000511 0.010943 -0.004289 0.003415 0.003928 0.000185 -0.001535 0.000300 0.001567 -0.001740 -0.000132 0.9214 0.0644 0.3832 -0.3812 -0.0419 0.9235 -0.0755 0.997 0.0141 -0.1779 0.0794 0.0985 -23.87 10.649 13.222 -8.518 3.8 4.718 -7.962 3.552 4.41 1 C 13 -0.0359 0.2554 0.9662 0.8597 -0.4851 0.1601 0.5096 0.8363 -0.2021 -0.0278 -0.0267 0.0545 -3.729 -3.581 7.31 -1.331 -1.278 2.608 -1.244 -1.194 2.438 2 C 13 0.7922 -0.6025 0.0975 0.0353 0.2048 0.9782 0.6093 0.7714 -0.1835 -0.2456 -0.2404 0.486 -32.952 -32.265 65.217 -11.758 -11.513 23.271 -10.991 -10.762 21.754 3 C 13 0.5723 -0.3362 0.7479 0.3994 0.9109 0.1038 0.7162 -0.2393 -0.6556 -0.004 -0.0034 0.0074 -0.539 -0.457 0.996 -0.192 -0.163 0.355 -0.18 -0.152 0.332 4 C 13 -0.6144 -0.4588 0.6419 0.7154 -0.6671 0.2079 0.3328 0.5869 0.7381 -0.0099 -0.006 0.0159 -1.325 -0.803 2.128 -0.473 -0.287 0.759 -0.442 -0.268 0.71 5 C 13 -0.32 -0.5702 0.7566 0.718 0.3751 0.5864 -0.6181 0.7309 0.2893 -0.01 -5.0E-4 0.0105 -1.345 -0.07 1.415 -0.48 -0.025 0.505 -0.449 -0.023 0.472 6 C 13 -0.3377 0.3707 0.8652 0.9407 0.1643 0.2967 -0.0322 0.9141 -0.4042 -0.0096 0.0033 0.0063 -5.113 1.777 3.336 -1.824 0.634 1.19 -1.705 0.593 1.113 7 H 1 0.9399 -0.1545 -0.3046 0.2345 0.9404 0.2464 0.2484 -0.303 0.92 -0.0056 -0.002 0.0077 -3.009 -1.081 4.09 -1.074 -0.386 1.46 -1.004 -0.361 1.364 8 H 1 0.6561 0.2603 0.7084 -0.594 -0.4009 0.6975 -0.4655 0.8784 0.1084 -0.006 -0.0014 0.0074 -3.21 -0.741 3.95 -1.145 -0.264 1.41 -1.071 -0.247 1.318 9 H 1 0.7995 -0.5988 0.0474 0.5762 0.7423 -0.342 0.1696 0.3007 0.9385 -0.0312 -0.0025 0.0337 -16.625 -1.357 17.982 -5.932 -0.484 6.416 -5.546 -0.452 5.998 10 H 1 0.5785 -0.1515 0.8015 0.2201 0.9752 0.0254 0.7854 -0.1617 -0.5975 -0.0041 -0.0022 0.0062 -2.175 -1.159 3.334 -0.776 -0.414 1.19 -0.725 -0.387 1.112 11 H 1 0.1827 0.0462 0.9821 0.6556 0.7387 -0.1567 0.7327 -0.6725 -0.1046 -0.0046 -0.0034 0.008 -2.439 -1.831 4.27 -0.87 -0.653 1.524 -0.814 -0.611 1.424 12 H 1 0.9921 0.0952 -0.0812 -0.114 0.9551 -0.2735 0.0515 0.2806 0.9584 -0.0024 -0.0018 0.0042 -1.262 -0.953 2.216 -0.45 -0.34 0.791 -0.421 -0.318 0.739 13 H 1 0.7595 0.5053 -0.4097 0.6275 -0.4029 0.6663 -0.1716 0.7631 0.623 -0.0019 -0.0015 0.0034 -1.029 -0.784 1.813 -0.367 -0.28 0.647 -0.343 -0.261 0.605 14 H 1 0.9615 -0.1467 -0.2324 0.2117 -0.1438 0.9667 0.1752 0.9787 0.1072 -0.0035 -0.001 0.0044 -1.856 -0.509 2.366 -0.662 -0.182 0.844 -0.619 -0.17 0.789 15 H 1 -0.5935 -0.4934 0.6358 0.8043 -0.3911 0.4473 0.0279 0.7769 0.629 -0.0053 2.0E-4 0.0051 -2.852 0.112 2.74 -1.018 0.04 0.978 -0.951 0.037 0.914 16 H 1 0.0356 0.8658 -0.4991 -0.1192 0.4996 0.858 0.9922 0.0289 0.121 -0.3181 -0.0095 0.3276 -42.692 -1.272 43.964 -15.234 -0.454 15.688 -14.241 -0.424 14.665 17 C 13 -0.4865 0.5354 0.6904 0.6968 -0.239 0.6763 0.5271 0.8101 -0.2567 -0.5208 0.2354 0.2854 -69.884 31.585 38.299 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0.492099e+04 3.692053 8.501266 0.100000e+01 0.000000 0.000000 0.811508e+08 7.909293 18.211819 0.127260e+07 6.104693 14.056575 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0384 -0.0583 -0.1008 1.0449 -72.5714 -75.0758 -73.7934 -0.5396 0.4577 -1.0896 1.2422 -1.2623 0.0201 -0.5396 0.4577 -1.0896 -1.9240 0.4909 -1.4451 -0.5565 4.2826 2.1506 -3.2159 -1.0853 -0.8350 -0.9472 -2972.9958 -562.2309 -270.3989 -10.7875 6.5437 -9.4032 -3.0415 6.3628 -0.4173 -591.0541 -537.9490 -132.8665 -4.1160 -4.3869 3.5927 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 1-A -467.455553 0.565061 0. 0.133703 5.888E-9 3.849E-7 0.2675699 0.2793578 -467.1761952 -467.175251 -467.2264771 C01 [X(C12H18)] -0.4080921 -0.0260397 -0.0421893 -0.089674 -0.0032973 0.0459749 -0.4555783 -0.096557 -0.005444 -0.0106146 0.0842568 0.0474292 0.4885833 0.1213533 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0.000000257 -0.000000469 -0.000000152 -0.000000074 0.000000174 0.000000153 0.000000216 -0.000000224 0.000000446 0.000000373 -0.000000655 -0.000000183 -0.000000030 -0.000000108 -0.000000559 0.000000110 -0.000000412 -0.000000876 -0.000000316 0.000000366 -0.000000508 -0.000000280 0.000000180 -0.000001033 -0.000000037 -0.000000177 -0.000000846 -0.000000244 0.000000236 -0.000000544 -0.000000051 0.000000191 0.000000024 0.000000036 -0.000000199 0.000000067 0.000000031 0.000000156 0.000000606 -0.000000045 0.000000119 0.000000118 0.000000160 -0.000000320 -0.000000240 -0.000000008 0.000000257 0.000000810 -0.000000131 0.000000365 0.000000614 0.000000065 0.000000109 0.000000619 -0.000000251 0.000000418 0.000000066 0.000000011 0.000000002 0.000000024 0.000000095 0.000000148 0.000001143 -0.000000196 0.000000549 0.000000913 0.000000220 -0.000000186 0.000000700 -0.000000032 0.000000270 0.000000781 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0721,-.0026,-.5172;-1.5081,-1.3956,-.1573;-2.6694,-.8328,-.8535;-3.7037,-.0458,-.1031;-2.9428,.7732,.9474;-1.6059,1.171,.3101;-.7753,.176,-1.555;-1.5909,-1.5975,.9176;-.943,-2.1791,-.6723;-2.8293,-1.0902,-1.9028;-4.4721,-.6882,.3656;-4.2329,.6209,-.8032;-2.758,.1573,1.8419;-3.5129,1.6489,1.291;-1.7483,2.0341,-.3597;-.883,1.4855,1.0764;.9115,.025,-.113;1.5552,1.1284,-.5813;1.4692,-1.005,.5683;2.9424,1.3252,-.0237;1.1962,1.7125,-1.4354;2.9723,-1.1911,.4961;.9028,-1.6279,1.2676;3.6927,-.016,-.192;2.9074,1.5967,1.0468;3.4796,2.1329,-.5434;3.2504,-2.1401,.004;3.3289,-1.2875,1.538;3.7788,-.2182,-1.2722;4.7215,.0646,.1946; Gaussian 16 GINC-N6034 ZW519 F-TS-allene-fo_tight_redo ES64L-G16RevC.02 84 C1[X(C12H18)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0721,-.0026,-.5172;-1.5081,-1.3956,-.1573;-2.6694,-.8328,-.8535;-3.7037,-.0458,-.1031;-2.9428,.7732,.9474;-1.6059,1.171,.3101;-.7753,.176,-1.555;-1.5909,-1.5975,.9176;-.943,-2.1791,-.6723;-2.8293,-1.0902,-1.9028;-4.4721,-.6882,.3656;-4.2329,.6209,-.8032;-2.758,.1573,1.8419;-3.5129,1.6489,1.291;-1.7483,2.0341,-.3597;-.883,1.4855,1.0764;.9115,.025,-.113;1.5552,1.1284,-.5813;1.4692,-1.005,.5683;2.9424,1.3252,-.0237;1.1962,1.7125,-1.4354;2.9723,-1.1911,.4961;.9028,-1.6279,1.2676;3.6927,-.016,-.192;2.9074,1.5967,1.0468;3.4796,2.1329,-.5434;3.2504,-2.1401,.004;3.3289,-1.2875,1.538;3.7788,-.2182,-1.2722;4.7215,.0646,.1946; F-TS-allene-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 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 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 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 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9542657.1.houk_pod_xgold.q/Gau-10419.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 22 22 22 24 24 2 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 23 24 25 26 24 27 28 29 30 1.5033 1.5319 1.094 2.0246 1.4663 1.0969 1.0947 1.5008 1.0922 1.534 1.1058 1.1021 1.5335 1.1015 1.1 1.1018 1.0995 1.3606 1.3549 1.508 1.0952 1.5163 1.0945 1.546 1.105 1.1005 1.5406 1.1046 1.1055 1.1024 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 6 6 7 1 1 1 3 3 8 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 24 24 25 19 19 19 24 24 27 20 20 20 22 22 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 22 22 22 22 22 22 24 24 24 24 24 24 6 7 17 7 17 17 3 8 9 8 9 9 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 118.6553 117.196 104.4169 118.7989 102.8925 85.4874 76.1354 115.2832 113.6364 118.4326 117.399 111.605 120.6422 118.794 120.2047 106.2932 112.7138 109.2974 111.3834 110.5078 106.6751 106.6348 109.9261 112.4473 109.6515 112.0307 106.164 109.2372 108.4765 111.4952 110.0745 110.9625 106.5337 113.9432 119.5541 126.5027 114.4386 123.0874 121.351 118.5121 122.7489 118.262 107.0363 111.1732 111.7285 109.5125 110.3894 107.0165 113.0297 112.1018 106.5988 109.793 109.6681 105.292 112.7165 107.6775 110.5768 109.5297 109.6114 106.5186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 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 8 8 9 9 2 2 2 10 10 10 3 3 3 11 11 11 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 23 23 23 18 18 18 25 25 25 26 26 26 19 19 19 27 27 27 28 28 28 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 3 3 3 3 3 3 4 4 4 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 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 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 4 4 4 4 4 4 5 5 5 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 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 4 10 4 10 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 23 22 23 24 25 26 24 25 26 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 20 29 30 20 29 30 20 29 30 76.5123 -38.6881 -169.3218 -77.385 167.4146 36.7809 -169.721 75.0785 -55.5551 -25.034 -145.0275 97.9678 128.4419 8.4484 -108.5563 -139.6255 100.381 -16.6237 169.3853 -10.5772 -66.089 113.9485 52.4442 -127.5183 -86.9661 99.8994 24.5408 -148.5937 163.3271 -9.8074 37.3946 -84.8918 156.6737 -149.5677 88.1459 -30.2886 35.0498 -83.7432 158.2123 158.1753 39.3823 -78.6622 -83.435 157.772 39.7275 -39.2759 79.7298 -162.5945 79.6962 -161.2981 -43.6223 -162.6978 -43.6921 73.9836 166.4823 -25.5061 -13.5583 154.4534 161.4347 -26.6337 -18.5227 153.4089 50.1549 -69.4042 171.1106 -118.0868 122.3541 2.8689 9.0291 -115.704 129.5821 -163.2687 71.9981 -42.7158 -57.2032 63.7137 179.7156 63.4184 -175.6646 -59.6627 -179.0044 -58.0874 57.9144 28.8105 -91.0432 152.4283 154.7895 34.9358 -81.5928 -89.9778 150.1685 33.6399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.13036 0.00095 0.00184 0.00271 0.00460 0.00490 0.00643 0.00892 0.00997 0.01173 0.01468 0.01615 0.02088 0.02779 0.02851 0.03047 0.03453 0.03588 0.03873 0.03913 0.04006 0.04107 0.04177 0.04256 0.04407 0.04496 0.04714 0.05439 0.05642 0.06045 0.06376 0.06468 0.06614 0.07026 0.07195 0.07637 0.07745 0.07921 0.08079 0.08542 0.09501 0.09685 0.09862 0.10242 0.10664 0.11001 0.11269 0.12295 0.14101 0.14167 0.17509 0.18452 0.20520 0.22884 0.24785 0.25673 0.26136 0.26180 0.26806 0.28008 0.29734 0.31054 0.31688 0.32655 0.32931 0.33233 0.33487 0.33509 0.33637 0.33733 0.33854 0.33990 0.34055 0.34272 0.34416 0.34543 0.35033 0.35463 0.35530 0.35563 0.35838 0.36418 0.44989 0.49642 R4 A7 D2 D10 D27 1 -0.64987 0.29737 -0.16890 0.16185 0.15559 D1 D6 D31 A22 D12 Angle between quadratic step and forces= 73.84 degrees. 1 2 0.00000426 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.84075 2.89490 2.06741 3.82601 2.77096 2.07281 2.06871 2.83602 2.06393 2.89886 2.08969 2.08270 2.89789 2.08162 2.07864 2.08207 2.07774 2.57110 2.56045 2.84973 2.06971 2.86537 2.06836 2.92144 2.08806 2.07960 2.91122 2.08741 2.08902 2.08319 2.08241 2.07093 2.04546 1.82242 2.07343 1.79581 1.49204 1.32881 2.01207 1.98333 2.06704 2.04900 1.94787 2.10560 2.07335 2.09797 1.85517 1.96723 1.90760 1.94401 1.92872 1.86183 1.86113 1.91857 1.96258 1.91378 1.95530 1.85291 1.90655 1.89327 1.94596 1.92116 1.93666 1.85936 1.98868 2.08661 2.20789 1.99733 2.14828 2.11797 2.06843 2.14237 2.06406 1.86813 1.94034 1.95003 1.91135 1.92666 1.86779 1.97274 1.95655 1.86050 1.91625 1.91407 1.83769 1.96727 1.87933 1.92993 1.91165 1.91308 1.85910 1.33539 -0.67523 -2.95522 -1.35062 2.92194 0.64195 -2.96219 1.31037 -0.96962 -0.43693 -2.53121 1.70986 2.24173 0.14745 -1.89466 -2.43692 1.75198 -0.29014 2.95633 -0.18461 -1.15347 1.98878 0.91532 -2.22561 -1.51785 1.74357 0.42832 -2.59345 2.85059 -0.17117 0.65266 -1.48164 2.73447 -2.61045 1.53844 -0.52864 0.61173 -1.46159 2.76133 2.76068 0.68735 -1.37291 -1.45622 2.75364 0.69338 -0.68549 1.39155 -2.83781 1.39096 -2.81518 -0.76135 -2.83961 -0.76257 1.29126 2.90566 -0.44516 -0.23664 2.69572 2.81757 -0.46485 -0.32328 2.67749 0.87537 -1.21133 2.98644 -2.06100 2.13548 0.05007 0.15759 -2.01942 2.26163 -2.84958 1.25660 -0.74553 -0.99838 1.11201 3.13663 1.10686 -3.06593 -1.04131 -3.12422 -1.01382 1.01080 0.50284 -1.58900 2.66037 2.70159 0.60975 -1.42406 -1.57041 2.62094 0.58713 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.84075 2.89490 2.06741 3.82601 2.77096 2.07281 2.06871 2.83602 2.06393 2.89886 2.08969 2.08270 2.89789 2.08162 2.07864 2.08207 2.07774 2.57110 2.56045 2.84973 2.06971 2.86537 2.06836 2.92144 2.08806 2.07960 2.91122 2.08741 2.08902 2.08319 2.08241 2.07093 2.04546 1.82242 2.07343 1.79581 1.49204 1.32881 2.01207 1.98333 2.06704 2.04900 1.94787 2.10560 2.07335 2.09797 1.85517 1.96723 1.90760 1.94401 1.92872 1.86183 1.86113 1.91857 1.96258 1.91378 1.95530 1.85291 1.90655 1.89327 1.94596 1.92116 1.93666 1.85936 1.98868 2.08661 2.20789 1.99733 2.14828 2.11797 2.06843 2.14237 2.06406 1.86813 1.94034 1.95003 1.91135 1.92666 1.86779 1.97274 1.95655 1.86050 1.91625 1.91407 1.83769 1.96727 1.87933 1.92993 1.91165 1.91308 1.85910 1.33539 -0.67523 -2.95522 -1.35062 2.92193 0.64195 -2.96219 1.31037 -0.96962 -0.43693 -2.53121 1.70986 2.24173 0.14745 -1.89466 -2.43692 1.75198 -0.29014 2.95633 -0.18460 -1.15347 1.98878 0.91533 -2.22561 -1.51785 1.74357 0.42832 -2.59345 2.85060 -0.17117 0.65266 -1.48164 2.73447 -2.61045 1.53844 -0.52864 0.61173 -1.46159 2.76133 2.76068 0.68735 -1.37291 -1.45621 2.75364 0.69338 -0.68549 1.39155 -2.83781 1.39096 -2.81518 -0.76135 -2.83961 -0.76257 1.29126 2.90567 -0.44516 -0.23663 2.69572 2.81756 -0.46485 -0.32328 2.67749 0.87537 -1.21133 2.98644 -2.06100 2.13548 0.05007 0.15759 -2.01942 2.26164 -2.84958 1.25660 -0.74553 -0.99838 1.11201 3.13663 1.10686 -3.06593 -1.04131 -3.12422 -1.01382 1.01080 0.50284 -1.58900 2.66038 2.70159 0.60975 -1.42406 -1.57041 2.62094 0.58713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000018 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.773561e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 22 22 22 24 24 2 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 23 24 25 26 24 27 28 29 30 1.5033 1.5319 1.094 2.0246 1.4663 1.0969 1.0947 1.5008 1.0922 1.534 1.1058 1.1021 1.5335 1.1015 1.1 1.1018 1.0995 1.3606 1.3549 1.508 1.0952 1.5163 1.0945 1.546 1.105 1.1005 1.5406 1.1046 1.1055 1.1024 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 6 6 7 1 1 1 3 3 8 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 24 24 25 19 19 19 24 24 27 20 20 20 22 22 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 22 22 22 22 22 22 24 24 24 24 24 24 6 7 17 7 17 17 3 8 9 8 9 9 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 118.6553 117.196 104.4169 118.7989 102.8925 85.4874 76.1354 115.2832 113.6364 118.4326 117.399 111.605 120.6422 118.794 120.2047 106.2932 112.7138 109.2974 111.3834 110.5078 106.6751 106.6348 109.9261 112.4473 109.6515 112.0307 106.164 109.2372 108.4765 111.4952 110.0745 110.9625 106.5337 113.9432 119.5541 126.5027 114.4386 123.0874 121.351 118.5121 122.7489 118.262 107.0363 111.1732 111.7285 109.5125 110.3894 107.0165 113.0297 112.1018 106.5988 109.793 109.6681 105.292 112.7165 107.6775 110.5768 109.5297 109.6114 106.5186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 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 8 8 9 9 2 2 2 10 10 10 3 3 3 11 11 11 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 23 23 23 18 18 18 25 25 25 26 26 26 19 19 19 27 27 27 28 28 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 3 3 3 3 3 3 4 4 4 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 20 20 20 20 20 20 22 22 22 22 22 22 22 22 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 4 4 4 4 4 4 5 5 5 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 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 4 10 4 10 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 23 22 23 24 25 26 24 25 26 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 20 29 30 20 29 30 20 29 76.5123 -38.6881 -169.3218 -77.385 167.4146 36.7809 -169.721 75.0785 -55.5551 -25.034 -145.0275 97.9678 128.4419 8.4484 -108.5563 -139.6255 100.381 -16.6237 169.3853 -10.5772 -66.089 113.9485 52.4442 -127.5183 -86.9661 99.8994 24.5408 -148.5937 163.3271 -9.8074 37.3946 -84.8918 156.6737 -149.5677 88.1459 -30.2886 35.0498 -83.7432 158.2123 158.1753 39.3823 -78.6622 -83.435 157.772 39.7275 -39.2759 79.7298 -162.5945 79.6962 -161.2981 -43.6223 -162.6978 -43.6921 73.9836 166.4823 -25.5061 -13.5583 154.4534 161.4347 -26.6337 -18.5227 153.4089 50.1549 -69.4042 171.1106 -118.0868 122.3541 2.8689 9.0291 -115.704 129.5821 -163.2687 71.9981 -42.7158 -57.2032 63.7137 179.7156 63.4184 -175.6646 -59.6627 -179.0044 -58.0874 57.9144 28.8105 -91.0432 152.4283 154.7895 34.9358 -81.5928 -89.9778 150.1685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 270 A 258 A 258 426 270 45 45 694.4516613079 30 30 30 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 -0.0222369285 0.000000 1.503262 0.000000 1.831258 1.466329 0.000000 2.664284 2.577900 1.500755 0.000000 2.499284 2.825288 2.428420 1.534012 0.000000 1.531918 2.610594 2.549501 2.460013 1.533500 0.000000 1.094027 2.227101 2.257702 3.276063 3.364023 2.271214 0.000000 2.207128 1.096882 2.210172 2.813068 2.729160 2.834378 3.150225 0.000000 2.185811 1.094713 2.196793 3.535018 3.916427 3.553539 2.520642 1.812680 0.000000 2.488062 2.210375 1.092186 2.257071 3.407190 3.392130 2.437888 3.121847 2.501646 0.000000 3.578963 3.091772 2.180984 1.105814 2.193856 3.416795 4.254583 3.071243 3.969133 2.829439 0.000000 3.234372 3.450782 2.135447 1.102117 2.180011 2.905701 3.566281 3.855176 4.322083 2.471205 1.771131 0.000000 2.903992 2.823242 2.872870 2.172182 1.101544 2.168221 3.933198 2.301246 3.882543 3.947685 2.415055 3.063769 0.000000 3.457520 3.922440 3.386600 2.202660 1.099969 2.197044 4.214667 3.791058 5.011200 4.262663 2.690467 2.441532 1.760101 0.000000 2.151862 3.444054 3.051456 2.866225 2.173804 1.101785 2.414177 3.852917 4.300898 3.648450 3.918689 2.892629 3.064128 2.446824 0.000000 2.188609 3.195845 3.505770 3.419415 2.183325 1.099492 2.941182 3.167208 4.060904 4.392996 4.255841 3.937364 2.421948 2.643705 1.764169 0.000000 2.024637 2.806153 3.755982 4.615774 4.066939 2.798212 2.224299 3.155447 2.934345 4.294355 5.451702 5.224659 4.159881 4.917682 3.342523 2.601526 0.000000 2.861146 3.991705 4.665560 5.409533 4.763932 3.284689 2.699289 4.424394 4.145963 5.088473 6.365900 5.814560 5.041696 5.427876 3.432594 2.969885 1.360569 0.000000 2.939589 3.089187 4.379386 5.303694 4.771878 3.775945 3.307600 3.136450 2.955722 4.958915 5.953141 6.085901 4.565325 5.690873 4.522125 3.463119 1.354933 2.424916 0.000000 4.257153 5.217977 6.069435 6.786492 5.990280 4.563203 4.181723 5.475337 5.272340 6.532875 7.692869 7.251854 6.110593 6.595764 4.755907 3.983656 2.413080 1.508014 2.819668 0.000000 2.988352 4.313564 4.664768 5.373605 4.867417 3.345470 2.502412 4.925549 4.505947 4.927334 6.413788 5.573777 5.366132 5.441792 3.151341 3.268623 2.162802 1.095243 3.387337 2.278661 0.000000 4.335470 4.532347 5.811907 6.799920 6.248976 5.154991 4.485489 4.600600 4.203658 6.278818 7.462446 7.542282 6.038672 7.124205 5.780867 4.729027 2.469078 2.923854 1.516287 2.569577 3.913569 0.000000 3.118933 2.810149 4.229944 5.059829 4.544922 3.878751 3.746610 2.518364 2.733901 4.926467 5.530480 5.976727 4.113219 5.498752 4.804956 3.594308 2.153680 3.382559 1.094531 3.814260 4.307132 2.251400 0.000000 4.775932 5.380745 6.448342 7.396966 6.778682 5.453120 4.675184 5.625739 5.138068 6.827728 8.211350 7.974625 6.765969 7.542629 5.816861 4.979952 2.782575 2.455636 2.549528 1.545959 3.281211 1.540553 3.537281 0.000000 4.565199 5.468125 6.372974 6.908455 5.908729 4.592881 4.727586 5.518588 5.660231 6.987873 7.755144 7.440402 5.899265 6.425159 4.883207 3.792141 2.792659 2.167653 3.011039 1.104956 3.017156 2.842427 3.803379 2.179919 0.000000 5.027888 6.121774 6.833877 7.519330 6.731929 5.245645 4.791349 6.462251 6.178170 7.213825 8.486141 7.863671 6.964248 7.245314 5.232122 4.698424 3.350153 2.171152 3.888934 1.100475 2.487255 3.519470 4.905472 2.187805 1.773041 0.000000 4.850204 4.819046 6.122766 7.263373 6.908866 5.885649 4.899011 4.956549 4.247758 6.457645 7.866065 8.017122 6.690065 7.858399 6.522549 5.601759 3.189277 3.728187 2.186245 3.479071 4.597194 1.104610 2.714828 2.178519 3.894746 4.313995 0.000000 5.024341 5.126635 6.473494 7.327518 6.627921 5.648430 5.343442 4.968497 4.891814 7.057081 7.911349 8.142763 6.263455 7.449396 6.357116 5.063848 3.208104 3.670704 2.116327 3.068264 4.731768 1.105460 2.464766 2.177549 2.955930 4.006701 1.756790 0.000000 4.914036 5.529921 6.490921 7.575202 7.147649 5.781745 4.579809 5.960840 5.147886 6.695166 8.424954 8.069153 7.250403 7.951361 6.037743 5.490933 3.102263 2.689770 3.056267 2.154122 3.228579 2.173474 4.087747 1.102379 3.070985 2.479509 2.366816 3.040238 0.000000 5.837545 6.408035 7.518560 8.431114 7.733645 6.424441 5.769544 6.567436 6.154028 7.921328 9.225886 9.026968 7.659277 8.456726 6.785619 5.848594 3.822515 3.429159 3.443955 2.191302 4.219038 2.174215 4.312535 1.101963 2.522764 2.522842 2.657265 2.360432 1.766451 0.000000 C12H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0762,.0031,-.5067;-1.5196,-1.3886,-.1513;-2.6815,-.814,-.8369;-3.7053,-.0237,-.0756;-2.9318,.7843,.9742;-1.5963,1.1761,.3302;-.7849,.1851,-1.5454;-1.5969,-1.5956,.9231;-.9635,-2.1734,-.674;-2.85,-1.0647,-1.8865;-4.4751,-.6632,.3947;-4.2343,.6503,-.7687;-2.7456,.1624,1.8642;-3.4934,1.6621,1.3261;-1.737,2.0437,-.3341;-.8662,1.4814,1.0934;.9102,.0147,-.1153;1.5585,1.116,-.5821;1.465,-1.0228,.5569;2.9507,1.3001,-.0325;1.1981,1.7071,-1.4308;2.9662,-1.219,.4739;.8988,-1.6454,1.2567;3.6904,-.0454,-.2127;2.9246,1.5662,1.0396;3.4902,2.1067,-.5515;3.2344,-2.1674,-.025;3.329,-1.3234,1.5129;3.768,-.2425,-1.2946;4.7222,.0259,.1676; 2.3190867 0.4679214 0.4286083 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= 269 269 269 269 269 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -467.455552992028 -467.455552992 1 0.5651 4.616886585836e+02 -2.468438892613e+03 8.448652566576e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221072642 LenY= 3220999301 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. 0.5651 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562089. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.28D+02 8.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.80D+01 7.40D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.93D-01 1.51D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.33D-02 1.70D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.29D-04 9.03D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.24D-06 8.96D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-08 8.96D-06. 44 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 8.32D-11 6.06D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.24D-13 5.70D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.68D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 681 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.807 11.023 122.940 11.382 -6.941 104.986 198.226 12.422 143.187 13.539 -11.792 128.894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.05508 0.00541 0.10521 -0.01642 0.00781 0.01620 0.01280 0.00198 0.00036 -0.00565 0.01088 0.00167 -0.00011 -0.00029 -0.00093 -0.00221 0.33814 -0.10302 -0.08218 0.03579 0.00942 0.03902 0.00996 -0.03368 -0.00679 0.00037 -0.00691 -0.00812 0.00014 -0.00202 30.95924 3.03880 59.13817 -9.23153 4.39052 9.10826 28.60882 4.41621 0.79984 -12.63526 24.30763 3.73471 -0.24401 -0.64724 -2.08944 -4.93404 190.06677 -57.90780 -46.19523 20.11786 21.04611 21.93168 22.25162 -18.93003 -15.18097 0.82285 -15.45153 -18.13965 0.30678 -4.52057 11.04703 1.08432 21.10197 -3.29404 1.56665 3.25005 10.20834 1.57581 0.28540 -4.50858 8.67357 1.33264 -0.08707 -0.23095 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -467.455553 0.565061 0. 0.133704 9.959E-10 3.846E-7 0.2675699 0.2793578 -467.1761952 -467.175251 -467.2264772 0.9244831,-0.9524662,0.0279831,-0.3809563,0.353933,-0.805107 C01 [X(C12H18)] -0.4080923 -0.0260395 -0.0421892 -0.0896745 -0.0032972 0.0459749 -0.4555783 -0.0965569 -0.0054441 -0.0106148 0.0842568 0.0474292 0.4885832 0.1213533 0.0628631 0.4250108 0.0892504 0.0428149 0.0824624 -0.0409093 0.0453531 -0.7256497 -0.2400046 -0.1618082 0.1778141 -0.0581668 0.0367385 -0.5701283 -0.0812268 0.0331119 0.1294282 0.0424506 -0.0328825 -0.3177445 0.075869 -0.1032667 -0.0447585 -0.1000983 0.0434424 0.0061293 -0.0184822 0.026282 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