Gaussian 16 GINC-N7011 ZW519 G-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 84 C1[X(C12H18)] 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:1.0557,-.0801,-.3085;1.3974,-1.2302,.6636;2.931,-1.1676,.6145;2.9755,-.2281,-.5672;3.0062,1.2531,-.324;1.5207,1.3413,.0641;.8507,-.2874,-1.3682;.9346,-1.088,1.6542;1.0035,-2.1693,.2488;3.4209,-2.1355,.4395;3.3778,-.7224,1.519;3.3014,-.6246,-1.5349;3.7146,1.5773,.4569;3.2303,1.8148,-1.2415;.9354,2.0949,-.4848;1.3603,1.5234,1.1386;-.7821,-.0038,-.1041;-1.3498,1.1124,.4218;-1.436,-1.0666,-.6205;-2.7855,1.3122,-.001;-.9504,1.6425,1.2892;-2.9045,-1.2409,-.3059;-.9756,-1.7355,-1.3571;-3.5396,.0066,.3446;-2.864,1.5079,-1.0854;-3.2503,2.1654,.5157;-3.0899,-2.1292,.3235;-3.405,-1.4583,-1.2669;-3.5283,-.105,1.441;-4.5993,.0783,.0481; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542660.1.houk_pod_xgold.q/Gau-18714.inp" -scrdir="/work/9542660.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 G-TS-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 3 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 11 5 12 6 13 14 15 16 18 19 20 21 22 23 24 25 26 24 27 28 29 30 1.5442 1.5412 1.099 1.8507 1.5357 1.1025 1.0996 1.5103 1.0989 1.1027 1.5013 1.0954 1.5379 1.1031 1.0989 1.1008 1.1015 1.3582 1.3505 1.51 1.0922 1.5119 1.0963 1.5468 1.1047 1.1004 1.5436 1.1043 1.1051 1.1021 1.1027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 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 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 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 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 117.897 120.5151 100.4196 117.6053 103.5855 85.9328 99.8136 112.1277 108.6213 116.2746 112.3637 107.3813 94.5764 114.4793 113.2578 114.2183 112.2547 107.7958 119.1819 118.3415 119.6161 94.4576 114.696 111.9175 115.1352 112.2353 108.0495 100.225 110.5081 110.1448 115.2758 113.3491 107.2054 119.4535 113.96 126.3305 113.4385 123.6089 120.3894 118.7764 122.2606 118.5145 106.812 111.464 111.8834 109.5237 110.093 107.0745 113.2148 111.9829 106.355 109.9279 109.8258 105.1474 112.7903 107.627 110.703 109.4574 109.5491 106.4965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 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 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 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 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 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 -61.8421 61.8895 -179.6009 95.177 -141.0915 -22.5818 -173.4092 -49.6777 68.832 78.017 -159.9306 -41.662 -79.6767 42.3757 160.6443 -172.1998 -50.1474 68.1212 115.7377 -69.7091 -6.5289 168.0243 -123.9636 50.5896 -11.3671 -130.6167 105.2447 -132.1446 108.6058 -15.5328 103.567 -15.6826 -139.8212 91.0918 -108.1143 -149.4485 11.3453 -26.3449 134.4489 -74.805 45.5121 169.0594 124.6488 -115.0342 8.5131 -9.0309 -127.6416 108.2939 -128.9965 112.3928 -11.6717 106.8405 -11.7702 -135.8347 154.8388 -43.3235 -18.9801 142.8576 169.3833 -18.4201 -16.5054 155.6912 53.8257 -65.7737 174.3638 -108.6595 131.741 11.8786 12.0781 -112.8874 132.7734 -160.4139 74.6206 -39.7186 -56.1022 64.736 -179.2497 64.7423 -174.4196 -58.4053 -177.7787 -56.9405 59.0738 24.6625 -95.1255 148.4498 150.7308 30.9428 -85.482 -94.0447 146.1673 29.7426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 426 270 704.8707231679 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 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.17173 0.00066 0.00176 0.00244 0.00397 0.00446 0.00699 0.00954 0.01029 0.01250 0.01636 0.01793 0.02200 0.02845 0.03034 0.03104 0.03371 0.03725 0.03903 0.03929 0.04012 0.04174 0.04375 0.04434 0.04523 0.04902 0.05367 0.05595 0.05829 0.05912 0.06207 0.06340 0.06446 0.06573 0.07200 0.07312 0.07725 0.07750 0.07925 0.08228 0.09369 0.09527 0.09647 0.10233 0.10604 0.11124 0.11348 0.13498 0.14211 0.16753 0.18438 0.19147 0.20480 0.22334 0.23504 0.24919 0.25883 0.26246 0.26587 0.27139 0.28509 0.30433 0.30999 0.31698 0.32758 0.33281 0.33394 0.33553 0.33582 0.33647 0.33817 0.33993 0.34018 0.34329 0.34334 0.34349 0.34513 0.34519 0.34978 0.35193 0.35317 0.36216 0.44010 0.49510 9.853229344e-16 0.00000000e+00 Linear search 1 2 0.00000191 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 2.91165 2.91007 2.07055 3.83811 2.90596 2.08219 2.07755 2.87118 2.07703 2.08402 2.85930 2.07228 2.90652 2.08471 2.07741 2.07727 2.08170 2.57738 2.56272 2.85309 2.06512 2.85717 2.07188 2.91929 2.08762 2.07905 2.91009 2.08647 2.08943 2.08300 2.08220 2.05577 2.12947 1.69111 2.08884 1.74720 1.40438 1.70681 1.96814 1.91819 2.02782 1.96579 1.87361 1.64189 1.99293 1.98913 1.98793 1.96991 1.87813 2.06165 2.06152 2.07778 1.64040 2.00411 1.95347 2.01837 1.95912 1.88241 1.71173 1.95146 1.93577 2.00299 1.98676 1.87325 2.10804 1.98024 2.19078 1.99980 2.15574 2.10540 2.08459 2.13103 2.06306 1.86840 1.94165 1.94864 1.91306 1.92468 1.86791 1.97391 1.94995 1.85791 1.92193 1.91758 1.83623 1.96657 1.88102 1.92965 1.91050 1.91326 1.85943 -1.19261 0.94917 3.03883 1.80382 -2.33758 -0.24792 -3.03007 -0.88829 1.20138 1.41095 -2.76340 -0.67321 -1.58899 0.51985 2.61004 -3.06758 -0.95875 1.13145 1.99701 -1.23687 -0.09569 2.95362 -2.16724 0.88206 -0.14711 -2.21542 1.89944 -2.24445 1.97043 -0.19790 1.86746 -0.20085 -2.36918 1.57584 -1.99376 -2.63496 0.07863 -0.48657 2.22702 -1.35603 0.75025 2.90386 2.21763 -1.95927 0.19433 -0.11664 -2.18660 1.92854 -2.21144 2.00178 -0.16627 1.90191 -0.16805 -2.33610 2.75539 -0.61063 -0.28214 2.63502 2.95539 -0.29003 -0.28364 2.75413 0.89721 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1.94864 1.91306 1.92468 1.86791 1.97391 1.94995 1.85791 1.92193 1.91758 1.83623 1.96657 1.88102 1.92965 1.91050 1.91326 1.85943 -1.19261 0.94917 3.03883 1.80382 -2.33759 -0.24792 -3.03007 -0.88829 1.20137 1.41095 -2.76340 -0.67321 -1.58899 0.51985 2.61004 -3.06758 -0.95875 1.13145 1.99701 -1.23687 -0.09569 2.95362 -2.16724 0.88206 -0.14711 -2.21542 1.89944 -2.24445 1.97043 -0.19789 1.86746 -0.20085 -2.36917 1.57584 -1.99376 -2.63496 0.07862 -0.48657 2.22702 -1.35604 0.75025 2.90385 2.21763 -1.95927 0.19433 -0.11663 -2.18660 1.92854 -2.21144 2.00178 -0.16627 1.90192 -0.16805 -2.33610 2.75539 -0.61063 -0.28214 2.63502 2.95539 -0.29003 -0.28364 2.75413 0.89721 -1.19248 3.00519 -2.02705 2.16645 0.08094 0.15006 -2.03022 2.25742 -2.89174 1.21116 -0.78438 -0.99201 1.11766 -3.13970 1.11594 -3.05758 -1.03175 -3.11514 -1.00547 1.02035 0.49363 -1.59910 2.65045 2.68902 0.59629 -1.43736 -1.57949 2.61096 0.57732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000010 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.335558e-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 3 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 11 5 12 6 13 14 15 16 18 19 20 21 22 23 24 25 26 24 27 28 29 30 1.5408 1.5399 1.0957 2.031 1.5378 1.1018 1.0994 1.5194 1.0991 1.1028 1.5131 1.0966 1.5381 1.1032 1.0993 1.0992 1.1016 1.3639 1.3561 1.5098 1.0928 1.5119 1.0964 1.5448 1.1047 1.1002 1.54 1.1041 1.1057 1.1023 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 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 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 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 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 117.7867 122.0098 96.8932 119.6818 100.1073 80.465 97.7931 112.7659 109.9044 116.1855 112.6314 107.3498 94.0733 114.1862 113.969 113.9002 112.8674 107.6091 118.1241 118.1163 119.048 93.9883 114.8268 111.9255 115.6441 112.2493 107.854 98.0751 111.8102 110.9117 114.7629 113.8329 107.3294 120.7817 113.4592 125.5226 114.5801 123.515 120.6303 119.438 122.0989 118.2045 107.0515 111.2486 111.6486 109.61 110.2758 107.0232 113.0968 111.7241 106.4504 110.1186 109.8693 105.2084 112.676 107.7745 110.5608 109.4636 109.6218 106.5374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 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 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 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 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 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 -68.3314 54.3834 174.1124 103.3515 -133.9337 -14.2047 -173.61 -50.8952 68.8338 80.8415 -158.3312 -38.5718 -91.0422 29.7851 149.5445 -175.7594 -54.9321 64.8273 114.4202 -70.8676 -5.4825 169.2297 -124.174 50.5383 -8.429 -126.9342 108.8298 -128.5974 112.8973 -11.3386 106.9973 -11.5079 -135.7439 90.2889 -114.2341 -150.972 4.505 -27.8781 127.5989 -77.695 42.9863 166.3787 127.0608 -112.2579 11.1345 -6.6827 -125.2831 110.497 -126.7062 114.6934 -9.5265 108.9717 -9.6287 -133.8486 157.8721 -34.9865 -16.1656 150.9757 169.3313 -16.6174 -16.2513 157.8001 51.4062 -68.3242 172.1847 -116.1411 124.1285 4.6373 8.5979 -116.3231 129.3409 -165.6846 69.3943 -44.9416 -56.838 64.037 -179.8916 63.9389 -175.1862 -59.1147 -178.4844 -57.6094 58.462 28.2832 -91.6214 151.8593 154.0694 34.1648 -82.3544 -90.4983 149.5971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0230415074 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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2.190013 4.201419 2.173739 4.315528 1.101855 2.519292 2.523050 2.666196 2.361041 1.766501 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:1.1799,-.09,-.3639;1.4267,-1.207,.6684;2.9639,-1.189,.6314;3.0324,-.2395,-.5527;3.0792,1.2468,-.2734;1.5737,1.347,.0253;.8663,-.3074,-1.391;.9613,-.9958,1.6445;1.0058,-2.1544,.3025;3.4213,-2.1704,.4423;3.4291,-.7739,1.5411;3.447,-.6175,-1.4949;3.7501,1.5423,.551;3.366,1.8231,-1.1645;1.0343,2.0946,-.5734;1.3421,1.5451,1.0838;-.8348,.0169,-.1303;-1.4198,1.1383,.38;-1.4939,-1.0584,-.6288;-2.8778,1.3034,.0244;-.9619,1.7585,1.1545;-2.9623,-1.2399,-.3175;-1.0231,-1.756,-1.3316;-3.5855,-.0209,.3877;-3.0062,1.5088,-1.0534;-3.3359,2.1423,.5691;-3.1448,-2.1547,.2732;-3.4683,-1.4136,-1.2851;-3.5139,-.1521,1.4798;-4.6595,.0359,.1483; 2.1526028 0.4996086 0.4388272 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 0.8217 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. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562061. 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= 1.94D+02 7.14D+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= 1.39D+01 4.70D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 5.20D-01 1.54D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 8.44D-03 1.47D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 7.83D-05 9.30D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 6.58D-07 6.70D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 5.51D-09 5.39D-06. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 4.25D-11 4.65D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 3.31D-13 3.84D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 2.59D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 679 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.369 -1.612 124.817 -2.833 7.789 101.482 182.735 -2.187 141.853 -4.363 12.767 125.371 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 -0.00081 0.11677 -0.03173 0.26794 -0.03320 0.08756 0.02072 0.00057 -0.00086 0.00105 0.00467 -0.00859 0.00719 0.00040 0.00023 -0.00024 0.21828 -0.13007 -0.10169 0.03593 0.01092 0.02841 0.00822 -0.04944 -0.00696 0.00011 -0.00817 -0.00804 0.00016 -0.00310 -0.45575 65.63815 -17.83537 150.60998 -18.65904 49.21806 46.31591 1.27160 -1.91507 2.33883 10.44799 -19.18851 16.07036 0.89742 0.51276 -0.53703 122.69379 -73.10921 -57.16127 20.19672 24.39869 15.97027 18.36120 -27.78751 -15.55072 0.24938 -18.25887 -17.96130 0.36194 -6.93076 -0.16262 23.42132 -6.36410 53.74138 -6.65801 17.56223 16.52667 0.45374 -0.68334 0.83455 3.72810 -6.84694 5.73430 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-0.685 1.822 -0.406 -0.245 0.65 -0.379 -0.229 0.608 5 C 13 0.1908 -0.4323 0.8813 0.7847 0.6066 0.1276 -0.5898 0.6672 0.455 -0.0298 -0.0212 0.051 -4.003 -2.844 6.847 -1.428 -1.015 2.443 -1.335 -0.949 2.284 6 C 13 -0.2296 0.2335 0.9449 0.2113 0.9596 -0.1858 0.9501 -0.157 0.2697 -0.0094 -6.0E-4 0.0099 -4.991 -0.307 5.298 -1.781 -0.11 1.89 -1.665 -0.102 1.767 7 H 1 0.7857 -0.4119 0.4616 0.2685 0.8992 0.3455 -0.5573 -0.1475 0.8171 -0.0065 -0.004 0.0105 -3.489 -2.108 5.597 -1.245 -0.752 1.997 -1.164 -0.703 1.867 8 H 1 0.8419 -0.4271 0.3299 -0.1877 0.3413 0.921 0.506 0.8373 -0.2072 -0.011 -1.0E-4 0.0111 -5.88 -0.063 5.944 -2.098 -0.023 2.121 -1.961 -0.021 1.983 9 H 1 -0.5848 0.3649 0.7244 0.7982 0.4178 0.4339 -0.1444 0.832 -0.5356 -0.0066 -0.0055 0.0121 -3.52 -2.926 6.446 -1.256 -1.044 2.3 -1.174 -0.976 2.15 10 H 1 0.6511 0.7476 0.1308 0.7483 -0.6035 -0.2754 0.127 -0.2772 0.9524 -0.0059 -0.0057 0.0116 -3.16 -3.042 6.202 -1.128 -1.085 2.213 -1.054 -1.015 2.069 11 H 1 0.024 0.9278 -0.3723 0.9357 0.1102 0.335 -0.3519 0.3564 0.8656 -0.0527 -0.0057 0.0584 -28.142 -3.03 31.172 -10.042 -1.081 11.123 -9.387 -1.011 10.398 12 H 1 0.9694 -0.1699 -0.1769 0.0798 -0.4637 0.8824 0.232 0.8695 0.436 -0.0061 -0.0052 0.0113 -3.274 -2.76 6.034 -1.168 -0.985 2.153 -1.092 -0.921 2.013 13 H 1 -0.4599 0.2525 0.8513 0.8797 -8.0E-4 0.4754 0.1207 0.9676 -0.2218 -0.0077 -0.0055 0.0132 -4.089 -2.954 7.042 -1.459 -1.054 2.513 -1.364 -0.985 2.349 14 H 1 0.8903 0.3888 -0.237 0.1662 0.207 0.9641 -0.4239 0.8978 -0.1197 -0.0127 0.002 0.0107 -6.768 1.083 5.685 -2.415 0.386 2.029 -2.258 0.361 1.896 15 H 1 0.9197 0.2134 0.3296 0.0063 0.8313 -0.5558 -0.3926 0.5132 0.7632 -0.0094 -0.0013 0.0108 -5.038 -0.705 5.742 -1.798 -0.251 2.049 -1.68 -0.235 1.915 16 H 1 0.0698 0.8848 0.4607 0.0117 -0.4625 0.8865 0.9975 -0.0565 -0.0426 -0.2341 0.1063 0.1278 -31.417 14.261 17.156 -11.21 5.089 6.122 -10.48 4.757 5.722 17 C 13 -0.4588 -0.5599 0.6899 0.6575 0.3084 0.6875 -0.5977 0.769 0.2266 -0.6419 0.3053 0.3366 -86.136 40.965 45.171 -30.735 14.617 16.118 -28.732 13.664 15.067 18 C 13 0.3636 -0.4986 0.7869 0.7009 -0.41 -0.5837 0.6136 0.7637 0.2004 -0.5126 0.2462 0.2665 -68.792 33.034 35.758 -24.547 11.787 12.759 -22.946 11.019 11.927 19 C 13 0.5602 0.6906 -0.4573 -0.1207 0.6143 0.7798 0.8195 -0.3817 0.4275 -0.0085 -0.0019 0.0104 -1.137 -0.261 1.398 -0.406 -0.093 0.499 -0.379 -0.087 0.466 20 C 13 0.3584 0.3888 0.8488 0.4951 0.6917 -0.5259 0.7915 -0.6087 -0.0554 -0.0431 -2.0E-4 0.0433 -23.009 -0.084 23.092 -8.21 -0.03 8.24 -7.675 -0.028 7.703 21 H 1 0.4425 -0.5353 0.7195 -0.107 0.7651 0.635 0.8904 0.358 -0.2813 -0.0102 5.0E-4 0.0097 -1.367 0.06 1.307 -0.488 0.022 0.466 -0.456 0.02 0.436 22 C 13 -0.444 0.59 0.6744 0.3362 -0.5879 0.7357 0.8305 0.5534 0.0627 -0.0364 -6.0E-4 0.037 -19.44 -0.306 19.747 -6.937 -0.109 7.046 -6.485 -0.102 6.587 23 H 1 0.7134 0.6976 -0.0661 -0.4955 0.5689 0.6564 0.4955 -0.4355 0.7516 -0.0344 0.014 0.0204 -4.619 1.877 2.742 -1.648 0.67 0.979 -1.541 0.626 0.915 24 C 13 0.7609 -0.1838 0.6223 0.1211 0.9824 0.1421 -0.6374 -0.0328 0.7698 -0.0072 8.0E-4 0.0064 -3.831 0.432 3.398 -1.367 0.154 1.213 -1.278 0.144 1.134 25 H 1 0.8841 -0.4673 0.0035 0.4234 0.7977 -0.4295 0.1979 0.3812 0.9031 -0.0076 0.0024 0.0053 -4.079 1.265 2.815 -1.456 0.451 1.004 -1.361 0.422 0.939 26 H 1 0.748 0.5613 -0.3543 -0.4475 0.8207 0.3553 0.4902 -0.1073 0.865 -0.0062 0.0017 0.0045 -3.334 0.923 2.411 -1.19 0.329 0.86 -1.112 0.308 0.804 27 H 1 0.8536 0.3713 0.3655 -0.5205 0.5759 0.6305 -0.0236 0.7283 -0.6848 -0.0061 0.0018 0.0043 -3.243 0.939 2.304 -1.157 0.335 0.822 -1.082 0.313 0.768 28 H 1 -0.5983 -0.3979 0.6955 0.5361 0.4464 0.7165 -0.5956 0.8015 -0.0537 -0.007 0.0026 0.0044 -3.756 1.393 2.363 -1.34 0.497 0.843 -1.253 0.465 0.788 29 H 1 1.92712085e-01 -1.00098852e-01 -4.69207265e-02 2.08369132e+02 -1.61247794e+00 1.24817199e+02 -2.83333539e+00 7.78918367e+00 1.01482154e+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 -0.077827423 0.007400780 0.017637198 0.000849818 0.002146707 -0.004225036 -0.000332121 0.002407607 -0.003197329 0.049116432 -0.004864070 -0.004475856 -0.002101169 -0.003113891 -0.001279275 -0.000770773 -0.003016256 -0.001774235 0.009635449 -0.000858105 -0.000336330 0.000746175 0.000852443 -0.000611056 0.000433171 -0.000267098 0.000610221 -0.000088825 0.000148238 -0.000339763 -0.000387838 0.000037585 -0.000035030 0.000353512 -0.000074430 -0.000091624 -0.000527955 -0.000386486 0.000100083 -0.000012845 -0.000046406 -0.000093922 0.001746709 0.000051613 0.000296588 0.000321795 -0.000371906 -0.000101414 0.053984002 -0.007840410 -0.005603750 -0.020382849 0.010120446 0.006084265 -0.016011025 -0.003078935 -0.003182453 -0.002523872 -0.001854136 0.007089558 0.002888441 0.003815484 -0.003407371 -0.000759581 0.001566640 -0.007668751 0.001566043 -0.002607693 0.003830857 -0.000479539 0.000386722 -0.000067010 0.001443549 -0.000068774 0.000317576 -0.000542389 -0.000196053 -0.000118175 0.001315673 0.000006419 -0.000191890 -0.001924302 -0.000326738 0.000494116 -0.000128338 0.000046228 0.000082858 0.000400076 -0.000015525 0.000256952 0.077827423 0.012052929 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4963 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. 9018 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562068. 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= 2.41D+02 7.93D+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= 2.18D+01 6.48D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.34D-01 1.59D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.35D-02 1.80D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.49D-04 1.24D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.41D-06 1.09D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.22D-08 8.54D-06. 42 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.97D-11 6.69D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.89D-13 5.35D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 6.04D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.73D-15 Solved reduced A of dimension 679 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5737 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. 9018 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562068. 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 7.65D+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= 2.02D+01 6.29D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.96D-01 1.44D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.23D-02 1.92D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.34D-04 1.12D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.22D-06 1.02D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.03D-08 9.38D-06. 42 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 8.40D-11 7.27D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.62D-13 6.31D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.87D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 679 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5959 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. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562061. 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= 2.29D+02 7.52D+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= 1.97D+01 6.18D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.79D-01 1.41D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.19D-02 1.89D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.30D-04 1.06D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.17D-06 9.93D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 9.82D-09 9.34D-06. 42 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.97D-11 7.11D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.31D-13 5.93D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.65D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 679 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5972 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. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562061. 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= 2.29D+02 7.51D+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= 1.96D+01 6.17D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.79D-01 1.41D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.19D-02 1.89D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.30D-04 1.06D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.17D-06 9.89D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 9.78D-09 9.29D-06. 42 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.93D-11 7.04D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.27D-13 5.82D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.64D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -467.319282205533 -467.362847404743 -0.043565199210 -467.413541995132 -0.050694590390 -467.420885768667 -0.007343773535 -467.422541436337 -0.001655667669 -467.423745990222 -0.001204553885 -467.424067835604 -0.000321845382 -467.424193453266 -0.000125617662 -467.424250767259 -0.000057313993 -467.424291577478 -0.000040810219 -467.424302187353 -0.000010609874 -467.424305672868 -0.000003485515 -467.424306849213 -0.000001176345 -467.424307137479 -0.000000288266 -467.424307192248 -0.000000054769 -467.424307200962 -0.000000008715 -467.424307202243 -0.000000001281 -467.424307202462 -0.000000000219 -467.424307202546 -0.000000000084 -467.424307202559 -0.000000000012 -467.424307202562 -0.000000000003 -467.424307202563 -0.000000000001 -467.424307203 22 0.5972 4.616901219264e+02 -2.475588828249e+03 8.485167111208e+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. 0.5972 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. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562061. 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= 2.29D+02 7.51D+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= 1.96D+01 6.17D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.79D-01 1.41D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.19D-02 1.89D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.30D-04 1.06D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.17D-06 9.89D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 9.77D-09 9.29D-06. 42 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.93D-11 7.04D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.27D-13 5.82D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.64D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.27 Bohr**3. 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1379.64 1407.42 1428.05 1461.00 1489.85 1519.45 1526.87 1539.01 1565.75 1605.78 1629.09 1637.00 1653.52 1734.37 1767.48 1777.89 1804.17 1812.65 1825.35 1853.59 1857.81 1879.71 1892.47 1918.12 1940.44 1963.49 1968.32 1973.00 2066.81 2079.09 2087.51 2090.94 2105.08 2120.46 2122.75 2131.64 2315.65 4360.68 4380.26 4394.13 4399.83 4402.73 4416.20 4419.70 4426.36 4482.44 4493.59 4498.77 4501.74 4520.13 4525.83 4535.96 4547.07 4549.21 4606.62 0.266774 0.278658 0.279602 0.228367 -467.157533 -467.145649 -467.144705 -467.195940 174.861 46.534 107.833 0.000 0.000 0.000 0.889 2.981 41.159 0.889 2.981 30.900 173.083 40.572 35.775 1 0.594 1.982 5.387 2 0.597 1.971 4.321 3 0.601 1.958 3.705 4 0.610 1.931 3.068 5 0.622 1.890 2.531 6 0.630 1.864 2.305 7 0.644 1.821 2.014 8 0.661 1.769 1.756 9 0.686 1.694 1.478 10 0.718 1.599 1.221 11 0.750 1.511 1.036 12 0.798 1.389 0.835 13 0.837 1.292 0.707 14 0.901 1.149 0.553 15 0.920 1.108 0.515 0.463216e+18 17.665784 40.676971 0.451822e+04 3.654967 8.415872 0.100000e+01 0.000000 0.000000 0.811508e+08 7.909293 18.211819 0.126335e+07 6.101524 14.049279 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1755 -0.2793 -0.1836 0.3775 -73.2745 -74.5219 -74.3948 0.2764 -0.0675 1.6024 0.7892 -0.4582 -0.3311 0.2764 -0.0675 1.6024 -12.2909 -3.3998 -0.5560 -0.0155 -1.1828 -2.2021 2.3056 0.9319 -0.9546 -0.8596 -2844.2362 -643.9907 -238.0199 -0.4531 6.0895 -4.2683 4.7003 -2.2104 2.9457 -573.4779 -503.2116 -143.9954 5.6408 -6.2196 3.7805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -467.4243072 0.597192 0. 0.159057 5.281E-9 5.69E-7 0.2667739 0.2786582 -467.145649 -467.1447048 -467.1959399 C01 [X(C12H18)] 0.0690326 -0.1096503 -0.0726148 -1.1810482 -0.0974929 -0.128394 0.2274734 -0.0122701 0.0209183 0.4286294 -0.0431428 -0.014406 0.2536644 -0.0026809 -0.0256702 -0.032523 0.026179 -0.0433301 -0.1608022 -0.02189 0.1497435 0.0598711 -0.0298355 0.0257063 -0.1688192 0.0807151 0.0345025 0.1200073 0.0402435 0.0658729 0.1396687 0.0475342 -0.0144446 0.1087211 0.0865976 0.0195728 0.3744505 0.0082603 0.1065286 0.0907792 0.0461419 0.0688427 0.2078365 0.0511957 0.003333 -0.0235809 -0.0085225 0.1015264 0.1818561 -0.0178045 -0.0138508 -0.126021 0.0583373 0.0082803 -0.0843004 0.0479439 0.0714923 0.2119151 0.019207 -0.0210699 -0.0352647 -0.0358381 -0.0112164 -0.1294218 0.0149285 -0.0281438 0.0472742 0.0005946 0.0724188 0.0583732 0.0299601 -0.047309 0.0087587 0.0301751 -0.0987057 0.0213491 -0.0586413 -0.0131439 -0.0299787 -0.0674079 -0.0128963 -0.0393412 -0.0402105 0.0331015 -0.01472 0.0604041 -0.0047204 0.1338484 -0.1226561 0.0118655 0.0049989 -0.0203548 0.0564766 -0.0366259 -0.006003 -0.0531792 -0.0128974 0.0213644 -0.0829713 -0.1768015 -0.0067064 -0.0920106 -0.2008871 0.0308599 0.0788459 0.0137393 -0.0185644 -0.0316267 0.0017635 -0.029268 -0.0790657 -0.0857242 -0.0578516 -0.0667269 -0.1439471 0.0120575 -0.0128012 -0.1705288 -0.087039 -0.0559497 0.0160069 -0.0227131 0.0233718 -0.0698044 -0.0307704 0.0768214 0.0877281 0.1030871 -0.0585047 0.0251613 0.072579 -0.0234401 0.0012363 -0.040876 0.0455476 -0.0565994 0.0442043 0.0168456 0.0348993 0.017673 0.0476953 -0.0469255 0.0294077 -0.0075707 0.0171723 -0.054728 -0.1009006 0.3682088 0.0314945 0.0600081 -0.0294602 0.0343907 0.0271637 -0.1996542 -0.1953605 -0.199858 0.189521 -0.0995681 0.0816239 0.1732884 -0.2067609 0.0728935 0.0533962 0.2762771 0.0204833 0.167675 0.0318415 -0.0795446 -0.0405701 -0.0650821 0.1396837 -0.0369498 0.238267 -0.0218149 0.2114894 -0.0737975 -0.0581993 -0.1925079 0.1277656 -0.0008103 0.0896593 -0.0462961 0.1184871 -0.0169085 -0.0131394 -0.05759 -0.0228014 0.0585526 -0.0537587 -0.0295821 -0.1196562 0.0115823 0.0557983 -0.0070111 0.0257713 -0.0771614 0.0300581 -0.0657215 -0.1067324 -0.1236336 0.0970652 -0.0447744 0.0784397 0.0837428 0.0298433 0.0080861 -0.0771799 0.0266835 -0.0933935 0.0349868 -0.0514546 0.0378569 0.0482912 0.0631619 0.0246221 -0.0170214 -0.0426963 0.0040807 0.1100624 -0.0449963 0.0368295 0.0073315 -0.021492 0.0284294 0.0118473 -0.097476 0.0900654 -0.1157429 -0.0580509 0.0791951 0.0396133 0.0824839 -0.0946595 -0.0592966 0.0706356 -0.0941554 0.0198738 -0.0496272 -0.0478782 0.0056139 -0.0541742 -0.1031142 0.0545478 0.111281 0.1164008 0.026523 -0.1145132 -0.0707138 -0.0737359 0.0261743 0.0463039 -0.0220607 -0.041763 -0.051433 -0.0918755 0.0688726 -0.0010151 -0.0333493 0.0209919 -0.0092384 0.0166631 0.0380215 0.0162823 -0.140515 -0.24468 0.0154951 -0.0018174 -0.0428238 0.0532151 0.0019302 -0.0369561 0.0055742 0.0568419 227.0711144|-2.2068248|125.4696995|-3.0619458|8.1593562|101.2584231 0.000000042 0.000000426 0.000000003 0.000000224 -0.000000010 -0.000000516 0.000000208 0.000000297 -0.000000472 0.000000057 0.000000872 0.000000009 -0.000000229 0.000000764 0.000000715 -0.000000268 0.000000317 0.000000706 0.000000113 0.000000856 -0.000000112 0.000000139 -0.000000571 -0.000000436 0.000000418 0.000000065 -0.000000999 0.000000412 0.000000475 -0.000000925 0.000000096 -0.000000032 -0.000000237 0.000000178 0.000001421 -0.000000166 -0.000000328 0.000000497 0.000000884 -0.000000317 0.000001238 0.000001012 -0.000000398 0.000000493 0.000001058 -0.000000347 -0.000000236 0.000000786 -0.000000008 -0.000000091 -0.000000022 -0.000000235 -0.000000452 0.000000489 0.000000239 0.000000021 -0.000000562 -0.000000260 -0.000000576 0.000000517 -0.000000391 -0.000000733 0.000000812 0.000000257 -0.000000420 -0.000000701 0.000000399 0.000000453 -0.000000880 -0.000000007 -0.000000890 -0.000000150 -0.000000260 -0.000000080 0.000000613 -0.000000446 -0.000000927 0.000000906 0.000000418 -0.000000739 -0.000001156 0.000000331 -0.000000057 -0.000000810 -0.000000022 -0.000001395 -0.000000208 -0.000000012 -0.000000985 -0.000000157 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:1.1782,-.0883,-.3703;1.4273,-1.2077,.6588;2.9645,-1.1885,.6197;3.0306,-.2359,-.5621;3.0766,1.2497,-.2789;1.5715,1.348,.022;.8634,-.3032,-1.3975;.9632,-.9994,1.6361;1.0066,-2.1545,.2911;3.4223,-2.1691,.4274;3.4306,-.7754,1.5298;3.4441,-.6112,-1.5058;3.7485,1.5436,.5452;3.3618,1.8286,-1.169;1.0307,2.0967,-.574;1.3412,1.5432,1.0815;-.8362,.0165,-.1336;-1.4213,1.1361,.3805;-1.4952,-1.058,-.6339;-2.88,1.3011,.0273;-.9628,1.7547,1.1559;-2.963,-1.2414,-.321;-1.0249,-1.7534,-1.3391;-3.5861,-.0247,.3882;-3.01,1.5092,-1.0498;-3.338,2.1383,.5748;-3.1441,-2.1578,.2676;-3.4703,-1.413,-1.2883;-3.513,-.1586,1.4798;-4.6605,.032,.1504; Gaussian 16 GINC-N7011 ZW519 G-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:1.1782,-.0883,-.3703;1.4273,-1.2077,.6588;2.9645,-1.1885,.6197;3.0306,-.2359,-.5621;3.0766,1.2497,-.2789;1.5715,1.348,.022;.8634,-.3032,-1.3975;.9632,-.9994,1.6361;1.0066,-2.1545,.2911;3.4223,-2.1691,.4274;3.4306,-.7754,1.5298;3.4441,-.6112,-1.5058;3.7485,1.5436,.5452;3.3618,1.8286,-1.169;1.0307,2.0967,-.574;1.3412,1.5432,1.0815;-.8362,.0165,-.1336;-1.4213,1.1361,.3805;-1.4952,-1.058,-.6339;-2.88,1.3011,.0273;-.9628,1.7547,1.1559;-2.963,-1.2414,-.321;-1.0249,-1.7534,-1.3391;-3.5861,-.0247,.3882;-3.01,1.5092,-1.0498;-3.338,2.1383,.5748;-3.1441,-2.1578,.2676;-3.4703,-1.413,-1.2883;-3.513,-.1586,1.4798;-4.6605,.032,.1504; G-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/9542660.1.houk_pod_xgold.q/Gau-18715.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 3 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 11 5 12 6 13 14 15 16 18 19 20 21 22 23 24 25 26 24 27 28 29 30 1.5408 1.5399 1.0957 2.031 1.5378 1.1018 1.0994 1.5194 1.0991 1.1028 1.5131 1.0966 1.5381 1.1032 1.0993 1.0992 1.1016 1.3639 1.3561 1.5098 1.0928 1.5119 1.0964 1.5448 1.1047 1.1002 1.54 1.1041 1.1057 1.1023 1.1019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 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 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 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 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 117.7867 122.0098 96.8932 119.6818 100.1073 80.465 97.7931 112.7659 109.9044 116.1855 112.6314 107.3498 94.0733 114.1862 113.969 113.9002 112.8674 107.6091 118.1241 118.1163 119.048 93.9883 114.8268 111.9255 115.6441 112.2493 107.854 98.0751 111.8102 110.9117 114.7629 113.8329 107.3294 120.7817 113.4592 125.5226 114.5801 123.515 120.6303 119.438 122.0989 118.2045 107.0515 111.2486 111.6486 109.61 110.2758 107.0232 113.0968 111.7241 106.4504 110.1186 109.8693 105.2084 112.676 107.7745 110.5608 109.4636 109.6218 106.5374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 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 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 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 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 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 -68.3314 54.3834 174.1124 103.3515 -133.9337 -14.2047 -173.61 -50.8952 68.8338 80.8415 -158.3312 -38.5718 -91.0422 29.7851 149.5445 -175.7594 -54.9321 64.8273 114.4202 -70.8676 -5.4825 169.2297 -124.174 50.5383 -8.429 -126.9342 108.8298 -128.5974 112.8973 -11.3386 106.9973 -11.5079 -135.7439 90.2889 -114.2341 -150.972 4.505 -27.8781 127.5989 -77.695 42.9863 166.3787 127.0608 -112.2579 11.1345 -6.6827 -125.2831 110.497 -126.7062 114.6934 -9.5265 108.9717 -9.6287 -133.8486 157.8721 -34.9865 -16.1656 150.9757 169.3313 -16.6174 -16.2513 157.8001 51.4062 -68.3242 172.1847 -116.1411 124.1285 4.6373 8.5979 -116.3231 129.3409 -165.6846 69.3943 -44.9416 -56.838 64.037 -179.8916 63.9389 -175.1862 -59.1147 -178.4844 -57.6094 58.462 28.2832 -91.6214 151.8593 154.0694 34.1648 -82.3544 -90.4983 149.5971 33.0779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.17173 0.00066 0.00176 0.00244 0.00397 0.00446 0.00699 0.00954 0.01029 0.01250 0.01636 0.01793 0.02200 0.02845 0.03034 0.03104 0.03371 0.03725 0.03903 0.03929 0.04012 0.04174 0.04375 0.04434 0.04523 0.04902 0.05367 0.05595 0.05829 0.05912 0.06207 0.06340 0.06446 0.06573 0.07200 0.07312 0.07725 0.07750 0.07925 0.08228 0.09369 0.09527 0.09647 0.10233 0.10604 0.11124 0.11348 0.13498 0.14211 0.16753 0.18438 0.19147 0.20480 0.22334 0.23504 0.24919 0.25883 0.26246 0.26587 0.27139 0.28509 0.30433 0.30999 0.31698 0.32758 0.33281 0.33394 0.33553 0.33582 0.33647 0.33817 0.33993 0.34018 0.34329 0.34334 0.34349 0.34513 0.34519 0.34978 0.35193 0.35317 0.36216 0.44010 0.49510 R4 D10 D34 D1 D40 1 0.58112 0.21582 0.21511 -0.19273 -0.18973 D12 D2 D11 D38 D3 Angle between quadratic step and forces= 77.41 degrees. 1 2 0.00000191 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 2.91165 2.91007 2.07055 3.83811 2.90596 2.08219 2.07755 2.87118 2.07703 2.08402 2.85930 2.07228 2.90652 2.08471 2.07741 2.07727 2.08170 2.57738 2.56272 2.85309 2.06512 2.85717 2.07188 2.91929 2.08762 2.07905 2.91009 2.08647 2.08943 2.08300 2.08220 2.05577 2.12947 1.69111 2.08884 1.74720 1.40438 1.70681 1.96814 1.91819 2.02782 1.96579 1.87361 1.64189 1.99293 1.98913 1.98793 1.96991 1.87813 2.06165 2.06152 2.07778 1.64040 2.00411 1.95347 2.01837 1.95912 1.88241 1.71173 1.95146 1.93577 2.00299 1.98676 1.87325 2.10804 1.98024 2.19078 1.99980 2.15574 2.10540 2.08459 2.13103 2.06306 1.86840 1.94165 1.94864 1.91306 1.92468 1.86791 1.97391 1.94995 1.85791 1.92193 1.91758 1.83623 1.96657 1.88102 1.92965 1.91050 1.91326 1.85943 -1.19261 0.94917 3.03883 1.80382 -2.33758 -0.24792 -3.03007 -0.88829 1.20138 1.41095 -2.76340 -0.67321 -1.58899 0.51985 2.61004 -3.06758 -0.95875 1.13145 1.99701 -1.23687 -0.09569 2.95362 -2.16724 0.88206 -0.14711 -2.21542 1.89944 -2.24445 1.97043 -0.19790 1.86746 -0.20085 -2.36918 1.57584 -1.99376 -2.63496 0.07863 -0.48657 2.22702 -1.35603 0.75025 2.90386 2.21763 -1.95927 0.19433 -0.11664 -2.18660 1.92854 -2.21144 2.00178 -0.16627 1.90191 -0.16805 -2.33610 2.75539 -0.61063 -0.28214 2.63502 2.95539 -0.29003 -0.28364 2.75413 0.89721 -1.19248 3.00519 -2.02704 2.16645 0.08094 0.15006 -2.03022 2.25742 -2.89174 1.21116 -0.78438 -0.99201 1.11766 -3.13970 1.11594 -3.05758 -1.03175 -3.11514 -1.00547 1.02035 0.49363 -1.59910 2.65045 2.68902 0.59629 -1.43736 -1.57949 2.61096 0.57732 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.91165 2.91007 2.07055 3.83811 2.90596 2.08219 2.07755 2.87118 2.07703 2.08402 2.85930 2.07228 2.90652 2.08471 2.07741 2.07727 2.08170 2.57738 2.56272 2.85309 2.06512 2.85717 2.07188 2.91929 2.08762 2.07905 2.91009 2.08647 2.08943 2.08300 2.08220 2.05577 2.12947 1.69111 2.08884 1.74720 1.40438 1.70681 1.96814 1.91819 2.02782 1.96579 1.87361 1.64189 1.99292 1.98913 1.98793 1.96991 1.87813 2.06166 2.06152 2.07778 1.64040 2.00411 1.95347 2.01837 1.95912 1.88241 1.71173 1.95146 1.93577 2.00299 1.98676 1.87325 2.10804 1.98024 2.19078 1.99980 2.15574 2.10540 2.08459 2.13103 2.06306 1.86840 1.94165 1.94864 1.91306 1.92468 1.86791 1.97391 1.94995 1.85791 1.92193 1.91758 1.83623 1.96657 1.88102 1.92965 1.91050 1.91326 1.85943 -1.19261 0.94917 3.03883 1.80382 -2.33759 -0.24792 -3.03007 -0.88829 1.20137 1.41095 -2.76340 -0.67321 -1.58899 0.51985 2.61004 -3.06758 -0.95875 1.13145 1.99701 -1.23687 -0.09569 2.95362 -2.16724 0.88206 -0.14711 -2.21542 1.89944 -2.24445 1.97043 -0.19789 1.86746 -0.20085 -2.36917 1.57584 -1.99376 -2.63496 0.07862 -0.48657 2.22702 -1.35604 0.75025 2.90385 2.21763 -1.95927 0.19433 -0.11663 -2.18660 1.92854 -2.21144 2.00178 -0.16627 1.90192 -0.16805 -2.33610 2.75539 -0.61063 -0.28214 2.63502 2.95539 -0.29003 -0.28364 2.75413 0.89721 -1.19248 3.00519 -2.02705 2.16645 0.08094 0.15006 -2.03022 2.25742 -2.89174 1.21116 -0.78438 -0.99201 1.11766 -3.13970 1.11594 -3.05758 -1.03175 -3.11514 -1.00547 1.02035 0.49363 -1.59910 2.65045 2.68902 0.59629 -1.43736 -1.57949 2.61096 0.57732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000010 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.371131e-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 3 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 11 5 12 6 13 14 15 16 18 19 20 21 22 23 24 25 26 24 27 28 29 30 1.5408 1.5399 1.0957 2.031 1.5378 1.1018 1.0994 1.5194 1.0991 1.1028 1.5131 1.0966 1.5381 1.1032 1.0993 1.0992 1.1016 1.3639 1.3561 1.5098 1.0928 1.5119 1.0964 1.5448 1.1047 1.1002 1.54 1.1041 1.1057 1.1023 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 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 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 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 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 117.7867 122.0098 96.8932 119.6818 100.1073 80.465 97.7931 112.7659 109.9044 116.1855 112.6314 107.3498 94.0733 114.1862 113.969 113.9002 112.8674 107.6091 118.1241 118.1163 119.048 93.9883 114.8268 111.9255 115.6441 112.2493 107.854 98.0751 111.8102 110.9117 114.7629 113.8329 107.3294 120.7817 113.4592 125.5226 114.5801 123.515 120.6303 119.438 122.0989 118.2045 107.0515 111.2486 111.6486 109.61 110.2758 107.0232 113.0968 111.7241 106.4504 110.1186 109.8693 105.2084 112.676 107.7745 110.5608 109.4636 109.6218 106.5374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 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 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 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 11 4 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 697.9804279450 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 -0.0227399455 0.000000 1.540779 0.000000 2.319758 1.537766 0.000000 1.868072 2.237211 1.519363 0.000000 2.324324 3.104561 2.600998 1.513074 0.000000 1.539940 2.637734 2.954908 2.231315 1.538067 0.000000 1.095688 2.316086 3.044257 2.323595 2.925958 2.289757 0.000000 2.214042 1.101850 2.252596 3.112747 3.632201 2.913012 3.114066 0.000000 2.176249 1.099393 2.207823 2.916385 4.024758 3.557928 2.509773 1.773473 0.000000 3.162573 2.226595 1.099115 2.206732 3.508070 3.994933 3.655106 2.979353 2.419622 0.000000 3.025816 2.226836 1.102816 2.197027 2.738209 3.199734 3.922067 2.479926 3.051622 1.776976 0.000000 2.587911 3.018086 2.254194 1.096605 2.259027 3.111179 2.601325 4.022184 3.398896 2.482949 3.040079 0.000000 3.179202 3.601407 2.843339 2.215425 1.103179 2.247511 3.938106 3.926205 4.610683 3.728802 2.539270 2.990369 0.000000 3.013328 4.037511 3.529875 2.177175 1.099319 2.203309 3.292235 4.649670 4.852161 4.305014 3.750783 2.464250 1.780210 0.000000 2.199453 3.549109 3.994671 3.072604 2.233907 1.099244 2.542839 3.804633 4.338419 4.991971 4.293543 3.745114 2.990830 2.420738 0.000000 2.189950 2.784537 3.211016 2.953023 2.224497 1.101586 3.127764 2.629772 3.796034 4.305789 3.153177 3.969593 2.466265 3.037822 1.772908 0.000000 2.031039 2.692636 4.057727 3.898652 4.105181 2.755775 2.142051 2.720630 2.879170 4.819424 4.647604 4.538584 4.879820 4.688180 2.829618 2.923815 0.000000 2.969954 3.699453 4.969589 4.752934 4.547469 3.021668 3.233096 3.438469 4.090367 5.864100 5.340089 5.503109 5.188494 5.075291 2.801102 2.879058 1.363888 0.000000 2.856085 3.199169 4.634388 4.600400 5.133553 3.952694 2.591486 3.346628 2.883901 5.151993 5.387526 5.035605 5.971191 5.675312 4.041810 4.213588 1.356135 2.418396 0.000000 4.307816 5.024478 6.380168 6.135461 5.964669 4.451705 4.314675 4.759200 5.207277 7.205597 6.811216 6.782434 6.653080 6.377200 4.035807 4.357561 2.419247 1.509791 2.814235 0.000000 3.210941 3.838759 4.937019 4.781358 4.316373 2.806059 3.753694 3.394909 4.461918 5.929295 5.083683 5.666028 4.755437 4.910481 2.661497 2.314953 2.168036 1.092814 3.376156 2.270455 0.000000 4.299084 4.498493 6.001939 6.082122 6.533356 5.233007 4.084163 4.393607 4.119025 6.495656 6.672454 6.546216 7.317848 7.081445 5.211209 5.314847 2.478017 2.919135 1.511949 2.567524 3.893428 0.000000 2.926632 3.209831 4.480142 4.399264 5.192815 4.267625 2.381605 3.656921 2.635454 4.803296 5.388816 4.615746 6.099696 5.665910 4.431067 4.724995 2.149733 3.385765 1.096391 3.825943 4.305347 2.248327 0.000000 4.824758 5.158246 6.657224 6.687898 6.816249 5.349696 4.802516 4.816992 5.063449 7.329270 7.148553 7.304502 7.502048 7.357478 5.171164 5.217074 2.799235 2.456374 2.546404 1.544819 3.261513 1.539951 3.539991 0.000000 4.533816 5.476418 6.764625 6.306525 6.140771 4.708010 4.290609 5.412368 5.599477 7.555616 7.304520 6.808859 6.944289 6.380941 4.110848 4.845309 2.791602 2.169982 3.009714 1.104723 3.019365 2.845890 3.829996 2.180000 0.000000 5.123149 5.823282 7.126742 6.891095 6.531859 5.003280 5.244239 5.428735 6.114206 8.017251 7.430702 7.608235 7.111426 6.929865 4.517335 4.744011 3.355936 2.171507 3.882373 1.100186 2.475088 3.516391 4.915084 2.185138 1.772699 0.000000 4.834452 4.685443 6.194984 6.519805 7.113842 5.881093 4.719265 4.481504 4.150712 6.568333 6.836002 6.995821 7.828448 7.764069 6.019781 5.871788 3.196016 3.718934 2.177345 3.477249 4.566717 1.104110 2.689942 2.181783 3.898787 4.311420 0.000000 4.920034 5.274503 6.715490 6.646380 7.139419 5.895753 4.474868 5.327205 4.804905 7.143109 7.481416 6.964198 8.013393 7.563039 5.752172 6.124227 3.211723 3.671672 2.110765 3.073353 4.721903 1.105678 2.469483 2.179765 2.967833 4.012501 1.755587 0.000000 5.043318 5.116765 6.614975 6.855144 6.964146 5.499701 5.239483 4.557083 5.081632 7.297099 6.971126 7.584212 7.516637 7.630668 5.472602 5.159291 3.130269 2.694399 3.057432 2.154329 3.204536 2.172022 4.084113 1.102278 3.071406 2.474973 2.366924 3.039383 0.000000 5.863166 6.233566 7.736329 7.728664 7.844154 6.370752 5.746475 5.907360 6.075913 8.381757 8.247517 8.297141 8.552926 8.326223 6.097362 6.258746 3.834846 3.429921 3.438370 2.190013 4.201419 2.173739 4.315528 1.101855 2.519292 2.523050 2.666196 2.361041 1.766501 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:1.1799,-.09,-.3639;1.4267,-1.207,.6684;2.9639,-1.189,.6314;3.0324,-.2395,-.5527;3.0792,1.2468,-.2734;1.5737,1.347,.0253;.8663,-.3074,-1.391;.9613,-.9958,1.6445;1.0058,-2.1544,.3025;3.4213,-2.1704,.4423;3.4291,-.7739,1.5411;3.447,-.6175,-1.4949;3.7501,1.5423,.551;3.366,1.8231,-1.1645;1.0343,2.0946,-.5734;1.3421,1.5451,1.0838;-.8348,.0169,-.1303;-1.4198,1.1383,.38;-1.4939,-1.0584,-.6288;-2.8778,1.3034,.0244;-.9619,1.7585,1.1545;-2.9623,-1.2399,-.3175;-1.0231,-1.756,-1.3316;-3.5855,-.0209,.3877;-3.0062,1.5088,-1.0534;-3.3359,2.1423,.5691;-3.1448,-2.1547,.2732;-3.4683,-1.4136,-1.2851;-3.5139,-.1521,1.4798;-4.6595,.0359,.1483; 2.1526028 0.4996086 0.4388272 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 -467.424307202562 -467.424307203 1 0.5972 4.616901219507e+02 -2.475588828524e+03 8.485167113717e+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. 0.5972 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. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562061. 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= 2.29D+02 7.51D+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= 1.96D+01 6.17D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.79D-01 1.41D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.19D-02 1.89D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.30D-04 1.06D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.17D-06 9.89D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 9.77D-09 9.29D-06. 42 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.93D-11 7.04D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.27D-13 5.82D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.64D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 679 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.076 -2.302 125.515 -2.873 8.096 101.208 199.393 -3.694 142.391 -5.484 13.980 124.968 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 0.00265 0.08549 -0.02613 0.18967 -0.02792 0.06444 0.02000 -0.00064 -0.00063 0.00032 0.00318 -0.00484 0.00391 0.00026 -0.00031 -0.00054 0.32560 -0.09428 -0.08820 0.04118 0.01055 0.03467 0.00907 -0.03660 -0.00689 0.00027 -0.00752 -0.00785 0.00016 -0.00194 1.48960 48.05633 -14.68753 106.61117 -15.69183 36.21981 44.70565 -1.42382 -1.41815 0.71729 7.09648 -10.82335 8.73566 0.58995 -0.69509 -1.20762 183.01694 -52.99458 -49.57885 23.14846 23.57848 19.48763 20.26729 -20.57526 -15.39158 0.59430 -16.80091 -17.54841 0.35274 -4.34580 0.53153 17.14769 -5.24088 38.04152 -5.59924 12.92413 15.95209 -0.50805 -0.50603 0.25595 2.53220 -3.86204 3.11710 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