Gaussian 16 GINC-N7362 ZW519 G-TS-cyclohexyne-fo-2_00_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 84 C1[X(C12H18)] 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;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7738,-.0509,-.1915;1.5313,-1.2671,-.6147;1.2194,1.0386,.2651;2.9472,-1.1392,-.011;1.0596,-2.21,-.2894;1.5788,-1.3122,-1.7182;2.6429,1.3357,.5936;3.5208,.2793,-.1227;2.9001,-1.4216,1.0551;3.6249,-1.8585,-.4984;2.9537,2.3521,.3021;2.787,1.2773,1.6868;3.5987,.5508,-1.1899;4.5456,.3022,.2836;-1.082,-.181,-.4194;-1.4214,1.3258,-.3725;-2.9944,-.1033,-.4927;-1.4612,-1.0225,.8209;-.9553,-.7083,-1.3713;-2.9171,1.3171,-.0332;-.6918,1.8034,.3401;-1.237,1.7527,-1.3695;-2.9541,-1.2091,.534;-3.3982,-.294,-1.4927;-.884,-1.9543,.8999;-1.2566,-.432,1.7275;-3.5277,2.0295,-.6019;-3.1258,1.4411,1.0402;-3.6404,-1.0731,1.387;-3.1634,-2.1852,.0731; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9544750.1.houk_pod_xgold.q/Gau-19471.inp" -scrdir="/work/9544750.1.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-cyclohexyne-fo-2_00_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 1 1 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 17 18 18 18 20 20 23 23 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 20 21 22 20 23 24 23 25 26 27 28 29 30 1.494 1.2626 1.8742 1.5446 1.1033 1.1055 1.4908 1.5342 1.1038 1.1019 1.5491 1.1021 1.1042 1.104 1.1026 1.5453 1.546 1.0955 1.5337 1.1262 1.1001 1.4949 1.5095 1.0952 1.5317 1.099 1.1011 1.0972 1.1005 1.1032 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 20 20 21 20 20 23 15 15 15 23 23 25 16 16 16 17 17 27 17 17 17 18 18 29 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 20 21 22 21 22 22 23 24 24 23 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 128.7488 114.275 116.9601 106.6634 113.2919 109.7417 110.3297 110.744 106.1226 126.0641 113.0074 108.4904 109.687 108.8321 109.9652 106.6438 107.6611 113.2564 109.4006 110.2923 110.3499 105.8873 112.6427 108.9124 109.8695 108.6157 110.014 106.5889 98.4012 100.552 91.4064 116.9025 121.4053 117.6133 102.4365 106.8808 108.3068 119.6204 111.4769 107.4783 119.0484 117.7216 120.2248 98.9249 112.9733 108.8517 114.967 113.618 107.3348 89.3033 115.1068 113.5827 115.3972 113.4011 109.0747 93.6772 114.7759 111.1051 116.5221 111.8463 108.3703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 24 24 24 15 15 15 25 25 25 26 26 26 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 23 25 26 23 25 26 23 25 26 17 27 28 17 27 28 17 27 28 16 27 28 16 27 28 18 29 30 18 29 30 17 29 30 17 29 30 17 29 30 16.6425 138.2223 -103.3723 -164.881 -43.3012 75.1042 -5.0433 176.5149 -161.1997 79.2782 -39.1588 17.4673 -102.0548 139.5083 -42.0737 78.7089 -165.161 -165.5137 -44.7312 71.399 77.2929 -161.9246 -45.7944 17.591 139.7984 -102.3462 59.367 -61.1992 -177.6045 -61.221 178.2127 61.8075 -177.7 61.7338 -54.6715 -43.1058 77.6305 -166.0535 -167.1287 -46.3924 69.9236 76.2282 -163.0355 -46.7195 -159.9723 -33.3998 82.1313 -53.562 73.0105 -171.4584 103.1796 -130.2478 -14.7167 -175.3121 -53.2627 65.8617 79.5486 -158.402 -39.2776 -78.0959 43.9535 163.0779 -19.249 -137.1522 96.0969 -137.1175 104.9793 -21.7716 96.3722 -21.531 -148.2819 98.856 -143.5009 -16.656 -100.6927 16.9504 143.7954 -73.0129 48.4866 171.868 127.0348 -111.4657 11.9157 -15.9719 -136.0644 98.5163 -136.5645 103.3429 -22.0764 99.22 -20.8726 -146.2919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 426 270 706.2922772120 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 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.21969 0.00046 0.00296 0.00308 0.00380 0.00410 0.00635 0.00888 0.01073 0.01726 0.02176 0.02485 0.02700 0.02805 0.03141 0.03570 0.03843 0.03864 0.03913 0.03961 0.04295 0.04416 0.04512 0.04579 0.04918 0.05050 0.05400 0.05549 0.05961 0.06055 0.06207 0.06254 0.06396 0.06521 0.07083 0.07228 0.07307 0.07857 0.08010 0.08542 0.08805 0.08939 0.09259 0.09848 0.10235 0.10674 0.11165 0.11984 0.13703 0.14076 0.18589 0.19279 0.20208 0.21839 0.23705 0.24573 0.25816 0.25860 0.26249 0.26689 0.28525 0.30265 0.31303 0.31585 0.32021 0.33023 0.33271 0.33328 0.33392 0.33447 0.33566 0.33701 0.33837 0.33865 0.34050 0.34084 0.34317 0.34426 0.34492 0.34538 0.34606 0.35326 0.35530 0.71917 1.595945598e-15 0.00000000e+00 Linear search 1 0.00000028 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 A61 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 2.82458 2.38252 3.74918 2.91993 2.08431 2.08823 2.80785 2.90098 2.08566 2.08212 2.93186 2.08190 2.08565 2.08553 2.08274 2.90685 2.91855 2.06665 2.90761 2.08758 2.07756 2.85447 2.85978 2.07121 2.90261 2.07732 2.08091 2.07602 2.08301 2.08504 2.07771 2.21367 1.98717 2.08204 1.86546 1.97131 1.91355 1.92754 1.93341 1.85362 2.24805 1.97498 1.89360 1.91465 1.90009 1.91579 1.86107 1.85614 1.97922 1.91816 1.92604 1.93033 1.85503 1.96984 1.90156 1.91813 1.89399 1.91543 1.86152 1.72776 1.70137 1.49084 2.04110 2.11727 2.10100 1.73409 1.93097 1.91588 2.03569 1.96879 1.87417 2.06484 2.06618 2.08320 1.72359 1.96614 1.91271 1.99183 1.99640 1.87165 1.63028 1.99421 1.98736 1.98813 1.97395 1.88409 1.64466 1.99993 1.94920 2.02119 1.95936 1.88342 0.28775 2.41104 -1.80882 -2.88038 -0.75709 1.30623 -0.07332 3.09611 -2.79469 1.41302 -0.68271 0.32255 -1.75292 2.43453 -0.74249 1.36808 -2.88832 -2.89319 -0.78261 1.24417 1.34129 -2.83132 -0.80453 0.28756 2.40745 -1.80241 1.04011 -1.06496 -3.09876 -1.06679 3.11132 1.07753 -3.09788 1.08024 -0.95356 -0.73591 1.37348 -2.88173 -2.88943 -0.78003 1.24794 1.34612 -2.82767 -0.79970 -2.95052 -0.80026 1.26505 -1.14935 1.00091 3.06621 1.76025 -2.37267 -0.30736 -3.07253 -0.96382 1.11833 1.39376 -2.78071 -0.69857 -1.51813 0.59058 2.67273 -0.16637 -2.22897 1.87805 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1.99640 1.87165 1.63028 1.99421 1.98736 1.98813 1.97395 1.88409 1.64466 1.99993 1.94920 2.02119 1.95936 1.88342 0.28775 2.41104 -1.80882 -2.88038 -0.75709 1.30623 -0.07332 3.09611 -2.79469 1.41302 -0.68271 0.32255 -1.75292 2.43453 -0.74249 1.36808 -2.88832 -2.89319 -0.78261 1.24417 1.34129 -2.83132 -0.80453 0.28756 2.40745 -1.80241 1.04011 -1.06496 -3.09876 -1.06679 3.11132 1.07753 -3.09788 1.08024 -0.95356 -0.73591 1.37348 -2.88173 -2.88943 -0.78003 1.24794 1.34612 -2.82767 -0.79970 -2.95052 -0.80026 1.26505 -1.14935 1.00091 3.06621 1.76025 -2.37267 -0.30736 -3.07253 -0.96382 1.11833 1.39376 -2.78071 -0.69856 -1.51813 0.59058 2.67273 -0.16637 -2.22897 1.87805 -2.24037 1.98021 -0.19595 1.86134 -0.20126 -2.37743 1.58641 -2.62913 -0.46923 -1.94766 0.11998 2.27989 -1.34230 0.76821 2.91645 2.19568 -1.97699 0.17125 -0.14310 -2.23658 1.87283 -2.23278 1.95691 -0.21685 1.88583 -0.20765 -2.38142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000001 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.313069e-15 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 17 18 18 18 20 20 23 23 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 20 21 22 20 23 24 23 25 26 27 28 29 30 1.4947 1.2608 1.984 1.5452 1.103 1.105 1.4859 1.5351 1.1037 1.1018 1.5515 1.1017 1.1037 1.1036 1.1021 1.5382 1.5444 1.0936 1.5386 1.1047 1.0994 1.5105 1.5133 1.096 1.536 1.0993 1.1012 1.0986 1.1023 1.1034 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 20 20 21 20 20 23 15 15 15 23 23 25 16 16 16 17 17 27 17 17 17 18 18 29 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 20 21 22 21 22 22 23 24 24 23 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 126.8342 113.8566 119.2923 106.8827 112.9479 109.6381 110.4398 110.7761 106.2045 128.8036 113.1579 108.4954 109.7016 108.8672 109.7664 106.6313 106.3488 113.4012 109.9026 110.3542 110.5996 106.2855 112.8636 108.9515 109.9007 108.5174 109.7462 106.6573 98.9933 97.4816 85.4188 116.9467 121.3105 120.3782 99.3563 110.6364 109.7717 116.6365 112.8036 107.3821 118.3067 118.3833 119.3586 98.7545 112.6518 109.5901 114.1232 114.3851 107.2378 93.408 114.26 113.8675 113.9117 113.0988 107.9505 94.2322 114.5873 111.6808 115.8055 112.263 107.912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 24 24 24 15 15 15 25 25 25 26 26 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 23 25 26 23 25 26 23 25 26 17 27 28 17 27 28 17 27 28 16 27 28 16 27 28 18 29 30 18 29 30 17 29 30 17 29 30 17 29 16.4868 138.1427 -103.6379 -165.0336 -43.3778 74.8417 -4.2006 177.3938 -160.1239 80.9602 -39.1166 18.4807 -100.4351 139.4881 -42.5418 78.3855 -165.4884 -165.7675 -44.8403 71.2858 76.8503 -162.2224 -46.0964 16.4758 137.9367 -103.2703 59.5939 -61.0179 -177.5456 -61.1227 178.2655 61.7378 -177.4953 61.8929 -54.6348 -42.1647 78.6947 -165.1112 -165.5519 -44.6925 71.5015 77.1273 -162.0134 -45.8193 -169.0524 -45.8514 72.4819 -65.8532 57.3478 175.6811 100.8551 -135.9439 -17.6106 -176.043 -55.2227 64.0756 79.8565 -159.3231 -40.0248 -86.9826 33.8378 153.136 -9.5322 -127.7104 107.6044 -128.3638 113.458 -11.2272 106.6468 -11.5315 -136.2166 90.8947 -150.6382 -26.8847 -111.5927 6.8744 130.628 -76.9082 44.0154 167.1005 125.803 -113.2734 9.8117 -8.1988 -128.1468 107.3055 -127.9291 112.1229 -12.4247 108.0503 -11.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0229983335 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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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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 0.4702 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= 2.36D+02 9.31D+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= 2.72D+01 7.72D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D+00 2.02D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.91D-02 1.61D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.86D-04 9.82D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.50D-06 9.57D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.26D-08 6.80D-06. 43 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.65D-11 6.49D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.21D-13 6.41D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.49D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 682 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.599 15.582 124.278 9.282 5.435 101.514 203.453 21.833 147.215 14.227 11.735 125.454 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 H H C C H H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.11625 -0.04393 -0.34759 0.01102 0.00220 0.00198 -0.01862 -0.02371 -0.00022 -0.00067 -0.00234 -0.00109 0.00048 -0.00217 0.01127 0.09866 0.19352 0.06134 0.01241 -0.01938 0.00498 -0.00033 -0.02592 -0.00565 0.00024 -0.00038 0.00120 0.00216 0.00499 0.00040 65.34223 -24.69236 -195.37760 6.19162 4.92581 4.42611 -10.46660 -13.32604 -0.49023 -1.49429 -5.22031 -2.42939 1.06275 -4.84418 6.33242 55.45629 108.77808 34.47717 27.72452 -10.89600 11.11931 -0.72910 -14.57057 -12.62651 0.54225 -0.85371 2.69162 4.82151 11.16043 0.88613 23.31573 -8.81085 -69.71558 2.20932 1.75765 1.57935 -3.73474 -4.75506 -0.17493 -0.53320 -1.86274 -0.86687 0.37921 -1.72852 2.25956 19.78818 38.81472 12.30231 9.89280 -3.88796 3.96765 -0.26016 -5.19914 -4.50545 0.19349 -0.30463 0.96044 1.72043 3.98232 0.31619 21.79582 -8.23648 -65.17095 2.06530 1.64307 1.47639 -3.49128 -4.44509 -0.16352 -0.49844 -1.74131 -0.81036 0.35449 -1.61584 2.11227 18.49823 36.28446 11.50035 9.24790 -3.63451 3.70900 -0.24320 -4.86022 -4.21175 0.18088 -0.28477 0.89783 1.60828 3.72272 0.29558 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 0.165768 0.004558 -0.093360 0.007148 0.001561 0.004228 -0.059167 -0.004325 0.001414 0.000971 -0.007047 -0.004089 0.000265 -0.003917 -0.149836 -0.010031 0.558050 0.008340 0.008270 -0.001988 -0.030417 -0.001693 -0.003327 0.003529 0.000828 -0.001338 -0.004833 -0.005294 -0.003613 -0.003698 -0.152952 -0.024708 -0.072361 -0.006802 -0.002827 -0.000522 0.029448 -0.007979 -0.003232 -0.001553 -0.000427 0.007495 0.003045 0.002231 0.078145 0.029005 -0.295529 -0.014372 -0.000640 0.003278 0.017938 0.005591 0.000678 -0.035450 0.000227 -0.003201 0.008451 0.003479 -0.001001 0.006950 -0.012815 0.020150 0.165721 -0.000346 0.001267 -0.003706 0.029719 0.012304 0.001819 0.000581 0.007474 -0.003406 -0.003310 0.001686 0.071691 -0.018974 -0.262521 0.006032 -0.007630 -0.001290 0.012479 -0.003898 0.002649 0.031921 -0.001055 0.004539 -0.003618 0.001815 0.004614 -0.003251 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 0.032708 0.031334 0.399871 0.002832 -0.003357 -0.000377 0.009254 0.028744 0.001348 0.000594 -0.009258 0.001297 0.002593 0.001573 -0.023391 -0.000110 -0.029308 -0.010717 -0.003919 -0.011070 0.008869 0.004619 0.003555 0.002723 -0.004207 -0.003407 -0.002224 -0.001167 0.000433 0.000437 0.026540 0.010314 0.137129 0.005578 0.001574 -0.000578 -0.009002 0.016731 0.000246 0.000171 0.001510 -0.008412 0.003467 -0.001454 -0.048090 -0.037952 -0.169008 0.023393 -0.003857 -0.003906 -0.007988 -0.006443 -0.005291 0.016472 0.001915 0.005343 -0.000961 0.000238 -0.001907 -0.000964 -0.055552 -0.017370 -0.071384 -0.000998 0.000725 -0.001041 0.003129 -0.016873 0.000616 -0.000452 0.000408 -0.000420 -0.001098 -0.001190 -0.004657 -0.037988 0.005603 -0.012151 -0.005896 0.003889 -0.000211 -0.002732 -0.004793 0.012308 -0.001062 0.002345 0.000325 0.006457 -0.004672 -0.004846 -0.1152 0.9351 0.3352 -0.0842 -0.3454 0.9347 0.9898 0.0795 0.1185 -0.1769 0.0053 0.1716 -23.738 0.715 23.023 -8.47 0.255 8.215 -7.918 0.238 7.68 1 C 13 -0.5144 0.8122 0.2751 0.8437 0.422 0.3317 -0.1534 -0.4027 0.9024 -0.0504 0.0243 0.0261 -6.768 3.259 3.509 -2.415 1.163 1.252 -2.257 1.087 1.17 2 C 13 0.7078 -0.6735 -0.2132 -0.0686 -0.3658 0.9282 0.7031 0.6423 0.3051 -0.5152 0.1837 0.3314 -69.131 24.654 44.477 -24.668 8.797 15.87 -23.06 8.224 14.836 3 C 13 -0.2867 0.9016 0.3239 -0.3666 -0.4156 0.8324 0.8851 0.1199 0.4497 -0.0081 -0.0023 0.0104 -1.082 -0.309 1.391 -0.386 -0.11 0.496 -0.361 -0.103 0.464 4 C 13 0.4882 0.8441 -0.2217 -0.2579 0.3822 0.8874 0.8338 -0.376 0.4043 -0.005 0.0011 0.0038 -2.646 0.598 2.048 -0.944 0.214 0.731 -0.883 0.2 0.683 5 H 1 0.0796 0.2886 0.9541 0.0428 0.9553 -0.2925 0.9959 -0.0642 -0.0637 -0.0041 -2.0E-4 0.0043 -2.171 -0.117 2.288 -0.775 -0.042 0.817 -0.724 -0.039 0.763 6 H 1 0.9893 -0.1047 0.1017 0.1459 0.7169 -0.6818 -0.0016 0.6893 0.7244 -0.0611 0.0284 0.0327 -8.195 3.805 4.39 -2.924 1.358 1.567 -2.734 1.269 1.464 7 C 13 -0.6346 0.6708 0.3839 -0.1929 -0.6185 0.7618 0.7484 0.4094 0.5218 -0.0448 0.0218 0.0231 -6.016 2.921 3.095 -2.147 1.042 1.104 -2.007 0.974 1.032 8 C 13 -0.2518 0.9629 -0.0971 0.7397 0.1268 -0.6609 0.624 0.2383 0.7442 -0.0036 0.0014 0.0022 -1.946 0.76 1.186 -0.694 0.271 0.423 -0.649 0.254 0.396 9 H 1 -0.2183 0.9555 0.1984 -0.1057 -0.2253 0.9685 0.9701 0.1905 0.1502 -0.0018 7.0E-4 0.0011 -0.951 0.356 0.595 -0.339 0.127 0.212 -0.317 0.119 0.198 10 H 1 0.8166 0.573 -0.0694 -0.5291 0.7912 0.3067 0.2306 -0.2137 0.9493 -0.0137 0.0059 0.0077 -7.294 3.16 4.134 -2.603 1.127 1.475 -2.433 1.054 1.379 11 H 1 0.7225 -0.0329 0.6905 -0.6408 0.3431 0.6868 0.2595 0.9387 -0.2269 -0.0122 0.0042 0.008 -6.503 2.258 4.244 -2.32 0.806 1.514 -2.169 0.753 1.416 12 H 1 -0.5451 0.2527 0.7994 0.608 -0.5373 0.5845 0.5772 0.8046 0.1392 -0.006 0.0013 0.0047 -3.213 0.697 2.516 -1.146 0.249 0.898 -1.072 0.232 0.839 13 H 1 0.9632 -0.1912 0.1891 -0.0239 0.6394 0.7685 0.2678 0.7448 -0.6112 -0.0045 7.0E-4 0.0038 -2.409 0.396 2.013 -0.86 0.141 0.718 -0.804 0.132 0.672 14 H 1 0.9743 0.0987 0.2023 -0.0625 0.982 -0.1781 -0.2163 0.1609 0.963 -0.1622 0.0805 0.0817 -21.765 10.8 10.965 -7.766 3.854 3.913 -7.26 3.602 3.658 15 C 13 0.5568 0.3195 0.7668 0.7686 -0.5483 -0.3296 0.3151 0.7728 -0.5508 -0.0624 0.0063 0.056 -8.368 0.849 7.519 -2.986 0.303 2.683 -2.791 0.283 2.508 16 C 13 0.0888 0.9548 0.2836 0.1757 -0.2953 0.9391 0.9804 -0.0336 -0.194 -0.2966 -0.2959 0.5925 -39.8 -39.708 79.508 -14.202 -14.169 28.37 -13.276 -13.245 26.521 17 C 13 -0.0226 0.8983 0.4389 0.7294 0.315 -0.6072 0.6837 -0.3064 0.6623 -0.02 -0.0158 0.0358 -2.689 -2.115 4.804 -0.96 -0.755 1.714 -0.897 -0.706 1.603 18 C 13 0.2501 0.5007 0.8287 0.1851 0.8154 -0.5485 0.9504 -0.2906 -0.1113 -0.0124 0.0024 0.0099 -6.593 1.3 5.293 -2.352 0.464 1.889 -2.199 0.434 1.766 19 H 1 0.7939 0.6029 0.0796 0.1452 -0.315 0.9379 -0.5905 0.733 0.3376 -0.0108 -0.0032 0.014 -1.447 -0.429 1.877 -0.516 -0.153 0.67 -0.483 -0.143 0.626 20 C 13 0.9714 -0.1673 0.1686 -0.1181 0.2756 0.954 0.2061 0.9466 -0.2479 -0.0333 0.0134 0.0199 -17.784 7.153 10.631 -6.346 2.553 3.793 -5.932 2.386 3.546 21 H 1 0.6642 -0.069 0.7444 -0.5437 0.6388 0.5444 0.5131 0.7663 -0.3868 -0.0094 -7.0E-4 0.0101 -5.012 -0.357 5.369 -1.788 -0.127 1.916 -1.672 -0.119 1.791 22 H 1 0.8881 -0.1492 0.4348 -0.1342 0.8205 0.5557 -0.4396 -0.5519 0.7086 -0.0065 -0.0032 0.0097 -0.874 -0.423 1.297 -0.312 -0.151 0.463 -0.292 -0.141 0.433 23 C 13 0.0051 0.9845 -0.1754 0.9152 -0.0753 -0.3959 0.4029 0.1585 0.9014 -0.0376 -0.0038 0.0414 -20.077 -2.038 22.115 -7.164 -0.727 7.891 -6.697 -0.68 7.377 24 H 1 0.7038 0.6723 -0.2294 -0.0644 0.3819 0.9219 0.7075 -0.6341 0.3121 -0.0038 -0.0016 0.0054 -2.035 -0.869 2.905 -0.726 -0.31 1.036 -0.679 -0.29 0.969 25 H 1 0.648 0.6501 -0.3968 -0.5745 0.7593 0.3057 0.5001 0.0299 0.8655 -0.008 3.0E-4 0.0077 -4.283 0.171 4.112 -1.528 0.061 1.467 -1.429 0.057 1.372 26 H 1 0.9006 0.133 0.4139 -0.4029 -0.1021 0.9095 -0.1632 0.9859 0.0383 -0.0056 -0.0032 0.0088 -2.99 -1.723 4.712 -1.067 -0.615 1.681 -0.997 -0.575 1.572 27 H 1 0.8967 0.3234 -0.3024 0.4399 -0.5739 0.6907 -0.0498 0.7524 0.6568 -0.0058 -0.0034 0.0092 -3.092 -1.813 4.905 -1.103 -0.647 1.75 -1.031 -0.605 1.636 28 H 1 0.7794 0.4723 0.4116 -0.6042 0.7403 0.2946 -0.1656 -0.4783 0.8624 -0.0044 -0.0032 0.0076 -2.325 -1.715 4.04 -0.83 -0.612 1.442 -0.775 -0.572 1.348 29 H 1 -3.90578177e-01 -4.42778145e-01 -1.92874631e-01 2.20599048e+02 1.55824304e+01 1.24277552e+02 9.28240654e+00 5.43548969e+00 1.01514345e+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 1 1 6 6 1 1 1 1 1 1 6 6 6 6 1 6 1 1 6 1 1 1 1 1 1 1 -0.031231023 -0.018131389 -0.010746638 0.006581204 0.003097953 0.002301083 0.016949768 0.011293647 0.007021899 0.000321064 -0.002132122 -0.000948384 -0.000653016 0.000946752 0.000307840 -0.000148146 0.000360753 0.000186580 0.000393311 0.001741041 0.000891980 -0.000652860 -0.000057386 -0.000505982 0.000026206 -0.000026655 -0.000009933 0.000547396 0.000177072 0.000384904 -0.000045367 -0.000108819 -0.000341129 0.000257073 -0.000037910 0.000043212 -0.000044500 0.000071849 0.000079734 -0.000389521 0.000263746 0.000094382 0.036930627 0.003402330 0.007195729 0.005295657 0.001760391 0.002446352 -0.028459227 -0.004228658 -0.000862554 0.000988851 0.000715131 -0.001559387 -0.003618784 -0.000250136 -0.000565053 0.003106833 -0.001448689 -0.001161390 -0.005887165 0.000739389 -0.002178176 0.000121456 0.000283518 0.000149868 -0.000246049 0.001831716 -0.002579112 -0.000673093 -0.000178406 0.000085408 0.000057700 -0.000052499 -0.000021216 -0.000224317 -0.000036276 0.000031255 0.000068689 0.000106630 -0.000000882 0.000086256 -0.000042191 0.000012203 0.000499572 0.000011177 0.000166152 0.000041405 -0.000071959 0.000081257 0.036930627 0.006935511 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3409 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= 2.39D+02 8.48D+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= 2.72D+01 5.55D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.03D+00 2.08D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.97D-02 2.00D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.92D-04 1.54D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.53D-06 1.05D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.23D-08 6.93D-06. 40 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.58D-11 7.45D-07. 7 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.72D-13 6.63D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.78D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 680 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3958 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= 2.36D+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= 2.57D+01 5.69D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 9.88D-01 2.07D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.92D-02 1.89D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.87D-04 1.48D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.50D-06 9.44D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.21D-08 6.68D-06. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.47D-11 7.12D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.49D-13 6.43D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.57D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.89D-15 Solved reduced A of dimension 680 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4037 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= 2.35D+02 8.26D+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= 2.53D+01 5.70D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 9.72D-01 2.06D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.90D-02 1.84D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.85D-04 1.50D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.49D-06 9.59D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.20D-08 6.74D-06. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.45D-11 6.82D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.41D-13 7.01D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.50D-15 4.87D-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 147.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4062 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= 2.34D+02 8.25D+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= 2.51D+01 5.70D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 9.69D-01 2.06D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.89D-02 1.83D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.85D-04 1.50D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.50D-06 9.70D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.20D-08 6.71D-06. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.44D-11 6.66D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.37D-13 7.25D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.49D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 680 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4069 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= 2.34D+02 8.24D+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= 2.51D+01 5.70D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 9.68D-01 2.06D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.89D-02 1.83D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.85D-04 1.50D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.50D-06 9.71D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.20D-08 6.70D-06. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.43D-11 6.62D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.36D-13 7.28D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.48D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 680 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -467.282043443683 -467.334732844744 -0.052689401061 -467.395419008766 -0.060686164021 -467.404062159321 -0.008643150555 -467.405709250291 -0.001647090970 -467.406980802667 -0.001271552376 -467.407590390638 -0.000609587972 -467.407859528024 -0.000269137385 -467.407967330199 -0.000107802175 -467.408027700994 -0.000060370795 -467.408059655122 -0.000031954128 -467.408073808754 -0.000014153632 -467.408078796233 -0.000004987479 -467.408080049604 -0.000001253370 -467.408080170272 -0.000000120668 -467.408080185212 -0.000000014940 -467.408080188002 -0.000000002790 -467.408080188280 -0.000000000277 -467.408080188327 -0.000000000048 -467.408080188333 -0.000000000006 -467.408080188340 -0.000000000006 -467.408080188 21 0.4069 4.616738345744e+02 -2.478895424447e+03 8.501870943815e+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. 0.4069 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= 2.34D+02 8.24D+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= 2.51D+01 5.70D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 9.68D-01 2.06D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.89D-02 1.83D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.85D-04 1.50D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.50D-06 9.71D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.20D-08 6.70D-06. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.43D-11 6.62D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.36D-13 7.28D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.48D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.32D-15 Solved reduced A of dimension 680 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.027 14.320 122.721 8.802 5.691 102.321 202.781 22.914 145.061 15.277 12.976 126.158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H C C H H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.16690 -0.04355 -0.29080 0.01289 0.00232 0.00198 -0.00887 -0.02412 -0.00026 -0.00033 -0.00262 -0.00134 0.00048 -0.00201 0.00135 0.07329 0.16728 0.06244 0.01531 -0.02192 0.00063 -0.00038 -0.02691 -0.00466 -0.00011 -0.00053 0.00058 0.00274 0.00388 0.00035 93.81181 -24.47778 -163.45660 7.24266 5.17470 4.42388 -4.98580 -13.55732 -0.57001 -0.73780 -5.85147 -2.99790 1.06271 -4.48639 0.75646 41.19642 94.02565 35.09548 34.21099 -12.32347 1.41631 -0.83819 -15.12371 -10.42250 -0.23568 -1.17527 1.29240 6.11909 8.67633 0.77255 33.47439 -8.73428 -58.32538 2.58436 1.84646 1.57855 -1.77906 -4.83759 -0.20339 -0.26327 -2.08795 -1.06973 0.37920 -1.60085 0.26993 14.69991 33.55069 12.52294 12.20733 -4.39732 0.50537 -0.29909 -5.39652 -3.71901 -0.08410 -0.41937 0.46116 2.18344 3.09593 0.27567 31.29225 -8.16491 -54.52325 2.41589 1.72609 1.47565 -1.66309 -4.52223 -0.19013 -0.24610 -1.95184 -0.99999 0.35448 -1.49650 0.25233 13.74165 31.36358 11.70659 11.41156 -4.11067 0.47243 -0.27959 -5.04473 -3.47657 -0.07861 -0.39203 0.43110 2.04111 2.89411 0.25770 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 0.233849 0.007904 -0.056444 0.010998 0.000629 0.003749 -0.046984 -0.001814 0.001519 0.001134 -0.006778 -0.004300 0.000757 -0.003559 -0.165953 -0.000488 0.459130 0.005939 0.006723 -0.003075 -0.015127 -0.002228 -0.005123 0.003580 0.000936 -0.000733 -0.003648 -0.004204 -0.003090 -0.002986 -0.182989 -0.022988 -0.079896 -0.008658 -0.001102 -0.000614 0.022766 -0.007407 -0.003494 -0.001509 0.000266 0.006536 0.002820 0.002130 0.084715 0.021975 -0.245968 -0.011817 0.000493 0.003563 0.008801 0.004139 0.000317 -0.025559 0.000232 -0.003197 0.006998 0.003996 -0.001662 0.004393 -0.050860 0.015084 0.136340 -0.002340 0.000473 -0.003135 0.024218 0.009221 0.001975 0.000375 0.006512 -0.002236 -0.003577 0.001430 0.081237 -0.021487 -0.213161 0.005878 -0.007216 -0.000488 0.006325 -0.001911 0.004806 0.021979 -0.001168 0.003930 -0.003350 0.000208 0.004752 -0.001407 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 0.020618 0.024961 0.377931 0.001856 -0.003667 -0.000930 0.011792 0.026693 0.000928 0.000177 -0.008184 0.001710 0.002500 0.001743 -0.039914 0.015795 -0.029973 -0.010069 -0.001450 -0.006391 0.005079 0.003542 0.000545 0.005202 -0.003085 -0.002837 -0.001935 -0.001236 -0.000005 0.000003 0.035402 0.009645 0.154481 0.007091 0.001505 -0.001227 -0.003084 0.017614 0.000670 0.000080 0.001556 -0.007419 0.003176 -0.001208 -0.061403 -0.011015 -0.156261 0.018741 -0.000424 -0.001837 -0.000572 -0.005141 -0.003561 0.013753 0.001132 0.003633 -0.000750 -0.000397 -0.001198 -0.000815 -0.065456 -0.018569 -0.085118 -0.001502 0.000671 -0.000010 0.002988 -0.018256 0.000096 -0.000299 0.000215 -0.000002 -0.000878 -0.001087 -0.008211 -0.010701 0.006170 -0.013890 -0.006926 0.001931 0.001502 -0.001584 -0.003267 0.017191 -0.001090 0.002499 -0.000970 0.004562 -0.003366 -0.005016 -0.0733 0.9185 0.3885 -0.0932 -0.3941 0.9143 0.9929 0.0308 0.1145 -0.2123 -0.0263 0.2386 -28.491 -3.523 32.014 -10.166 -1.257 11.423 -9.503 -1.175 10.679 1 C 13 -0.4564 0.8254 0.3324 0.8362 0.2702 0.4772 -0.304 -0.4957 0.8135 -0.0443 0.0215 0.0228 -5.94 2.881 3.059 -2.12 1.028 1.091 -1.981 0.961 1.02 2 C 13 0.684 -0.6814 -0.2605 -0.0574 -0.4063 0.9119 0.7272 0.6088 0.317 -0.4918 0.1645 0.3273 -65.995 22.08 43.915 -23.549 7.879 15.67 -22.014 7.365 14.649 3 C 13 -0.2122 0.898 0.3855 -0.3326 -0.4373 0.8356 0.9189 0.0491 0.3914 -0.0097 -0.0044 0.0141 -1.307 -0.587 1.895 -0.466 -0.21 0.676 -0.436 -0.196 0.632 4 C 13 0.6156 0.7334 -0.2884 -0.0194 0.38 0.9248 0.7878 -0.5637 0.2482 -0.0044 7.0E-4 0.0037 -2.371 0.383 1.989 -0.846 0.136 0.71 -0.791 0.128 0.663 5 H 1 0.1779 0.0641 0.982 0.1754 0.9798 -0.0957 0.9683 -0.1893 -0.1631 -0.0034 -8.0E-4 0.0041 -1.792 -0.416 2.208 -0.639 -0.148 0.788 -0.598 -0.139 0.736 6 H 1 0.9853 -0.1637 0.0481 -0.1467 -0.6688 0.7288 0.0871 0.7252 0.683 -0.0491 0.0221 0.027 -6.588 2.965 3.623 -2.351 1.058 1.293 -2.197 0.989 1.208 7 C 13 -0.6076 0.666 0.4327 -0.1306 -0.6211 0.7728 0.7834 0.413 0.4644 -0.0436 0.0209 0.0227 -5.853 2.807 3.046 -2.089 1.002 1.087 -1.952 0.936 1.016 8 C 13 -0.177 0.9842 0.0043 0.7648 0.1403 -0.6288 0.6194 0.108 0.7776 -0.0037 0.0011 0.0025 -1.953 0.608 1.345 -0.697 0.217 0.48 -0.651 0.203 0.449 9 H 1 -0.0691 0.9856 0.1543 -0.0706 -0.1591 0.9847 0.9951 0.0571 0.0806 -0.0016 4.0E-4 0.0012 -0.837 0.223 0.614 -0.299 0.08 0.219 -0.279 0.074 0.205 10 H 1 0.8344 0.5459 -0.0754 -0.4582 0.7632 0.4556 0.3063 -0.3457 0.887 -0.0123 0.0053 0.007 -6.548 2.831 3.717 -2.337 1.01 1.326 -2.184 0.944 1.24 11 H 1 0.7558 -0.0743 0.6506 -0.5866 0.3647 0.7231 0.2909 0.9282 -0.232 -0.0109 0.0038 0.0071 -5.791 2.018 3.774 -2.067 0.72 1.346 -1.932 0.673 1.259 12 H 1 -0.4991 0.232 0.8349 0.605 -0.5965 0.5274 0.6204 0.7683 0.1573 -0.0057 0.0011 0.0047 -3.051 0.566 2.486 -1.089 0.202 0.887 -1.018 0.189 0.829 13 H 1 0.9583 -0.2367 0.1601 0.0082 0.5827 0.8126 0.2856 0.7775 -0.5603 -0.0042 6.0E-4 0.0036 -2.236 0.341 1.896 -0.798 0.122 0.677 -0.746 0.114 0.632 14 H 1 0.9629 0.1485 0.2254 -0.0922 0.9658 -0.2425 -0.2537 0.2127 0.9436 -0.1865 0.0906 0.0959 -25.024 12.156 12.868 -8.929 4.338 4.592 -8.347 4.055 4.292 15 C 13 0.337 0.0968 0.9365 0.8163 -0.5256 -0.2394 0.4691 0.8452 -0.2562 -0.0266 -0.0074 0.034 -3.564 -0.997 4.561 -1.272 -0.356 1.627 -1.189 -0.333 1.521 16 C 13 0.2058 0.5145 0.8325 -0.0766 0.8565 -0.5104 0.9756 -0.0413 -0.2157 -0.248 -0.247 0.4949 -33.276 -33.14 66.416 -11.874 -11.825 23.699 -11.1 -11.054 22.154 17 C 13 -0.0161 0.8716 0.49 0.7663 0.3255 -0.5539 0.6423 -0.3666 0.6731 -0.0194 -0.0119 0.0313 -2.609 -1.595 4.204 -0.931 -0.569 1.5 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0.100000e+01 0.000000 0.000000 0.811508e+08 7.909293 18.211819 0.124881e+07 6.096495 14.037700 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3134 -1.0909 -0.5074 1.2433 -71.3129 -75.2713 -74.0985 -0.1608 0.8340 0.4150 2.2480 -1.7104 -0.5376 -0.1608 0.8340 0.4150 9.5398 -5.5578 -2.1837 -0.3797 1.7790 -0.2490 -1.7264 -0.0620 -1.9507 1.0168 -2778.0937 -628.5143 -256.5223 4.3537 14.3627 5.5313 -3.0093 3.2901 1.7212 -560.1245 -492.1751 -148.9280 4.8383 3.2128 -3.8553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -467.4080802 0.406879 0. 0.04223 4.431E-9 4.371E-7 0.268201 0.2800191 -467.1280611 -467.1271169 -467.1782178 C01 [X(C12H18)] -0.1234089 -0.4289466 -0.2000793 -0.1388473 -0.6056314 -0.3131055 0.2520754 -0.2442616 -0.0523975 0.2285441 -0.0872849 -0.1773146 0.1619352 0.1235675 0.042541 -0.0858841 0.3290363 0.0586616 -0.1096358 0.0769354 0.2146609 0.4006734 0.5181819 0.280835 -0.7695109 -0.3223828 -0.030419 -0.3464023 0.0355569 -0.1693681 0.1300421 -0.0152111 -0.0151748 0.0469285 -0.0201302 -0.0317775 0.0928842 -0.0674147 0.0888291 -0.0386585 -0.1106284 -0.0043322 0.0035062 -0.0990865 0.0084176 0.0215434 0.0609701 0.0486957 -0.0182232 0.0400269 0.0041973 0.053755 0.0203227 0.0060483 0.0218449 -0.0478402 -0.1397686 0.2490414 0.0520082 0.0114353 0.6155756 0.2983186 0.0582164 0.3861586 0.0319233 0.2016118 -0.1131565 -0.0648905 -0.0150468 -0.2059286 0.0537944 -0.0250217 -0.2294959 -0.0366441 0.0935699 0.0185923 -0.0316194 0.0120216 -0.0263636 0.0106402 0.0340408 -0.0464459 0.0816465 -0.1254964 -0.0983084 0.1076118 0.0456616 0.0976473 -0.0575371 -0.0559214 0.0495006 -0.0684252 0.0258531 -0.025038 -0.0572266 -0.0040023 -0.105232 -0.1356703 -0.0036724 0.0267676 0.0415027 0.0578234 -0.0454307 -0.033271 -0.0335724 0.0232624 0.0558871 0.0293843 -0.0708529 -0.0375488 -0.1274773 0.0495337 0.0072965 -0.0050108 -0.0019362 -0.0142077 0.0352097 0.0794943 0.0469313 -0.1326058 -0.2541404 -0.0238778 -0.052907 0.0880537 0.0428558 -0.0033664 -0.0144305 -0.0047386 0.0419725 -0.6992127 0.3546679 0.2138509 -0.1165119 -0.0640013 0.0341498 -0.1612776 0.0692718 0.0360223 0.2384968 0.0821648 0.0473704 0.1870658 0.111288 0.0145517 0.1553698 0.002793 0.0561532 -0.2043341 -0.2534931 -0.079347 -0.2841715 0.0583786 -0.0390096 -0.3709668 -0.0399542 0.0895636 0.2233411 0.0289288 0.0174497 -0.0261107 0.0777586 0.0068139 0.1072092 -0.0579025 0.0707759 0.1696991 -0.0353103 0.0016358 0.0447484 -0.0425717 -0.0122366 0.0931505 -0.0120195 -0.0391794 0.1676483 -0.0362094 0.0039058 -0.1675839 0.0058633 -0.0206226 -0.0280762 0.0085148 0.1029143 -0.021315 -0.0909488 -0.0499713 0.0713266 0.0158334 -0.0098275 -0.0514574 -0.0516025 -0.0340547 0.0298708 -0.0251808 0.0417883 0.0127601 -0.0055557 0.0618695 0.040264 0.0736969 -0.0415882 0.0600653 -0.0026993 -0.0894728 0.1877445 0.106248 0.0272209 -0.1757986 -0.002867 0.0835131 -0.2029109 -0.0500195 -0.093108 -0.0049359 -0.0083575 -0.0206437 0.0104984 -0.0132418 -0.0652261 0.0283478 0.0852283 -0.0224586 0.0745372 -0.0851168 0.0347733 0.0248527 0.0114013 0.0531534 0.0285532 -0.0217223 -0.0359412 -0.0456217 0.0142142 -0.0894824 0.0155452 -0.0194881 -0.0573933 -0.0307065 0.0662429 -0.0392057 0.1065352 -0.0289793 0.0655981 -0.0836859 0.0937155 -0.0076894 -0.0288981 0.0227451 0.043783 0.0832468 0.0318544 -0.002993 0.1407387 -0.0754465 -0.1021065 -0.0584094 -0.0066355 0.0894591 -0.0082505 0.0309586 -0.0592679 0.2131913 0.0358597 -0.0854445 0.0217493 -0.0240951 -0.0032785 -0.1007273 -0.1353934 -0.0182965 -0.0190318 -0.0483005 0.0396006 217.0175484|14.1199745|122.6665082|9.2197213|5.7256152|102.3855021 0.000000009 -0.000000124 -0.000000022 -0.000000093 -0.000000404 0.000000501 0.000000075 0.000000052 -0.000000507 -0.000000078 -0.000000235 0.000000444 -0.000000151 -0.000000243 0.000000934 -0.000000109 -0.000000902 0.000000495 0.000000104 0.000000105 -0.000000654 0.000000019 -0.000000301 -0.000000198 -0.000000081 0.000000239 0.000000594 -0.000000134 -0.000000518 0.000000751 0.000000168 -0.000000038 -0.000001117 0.000000115 0.000000582 -0.000000613 0.000000021 -0.000000779 -0.000000343 0.000000024 -0.000000195 -0.000000207 -0.000000032 -0.000000106 0.000000049 0.000000089 -0.000000035 -0.000000610 -0.000000005 -0.000000027 0.000000114 -0.000000049 0.000000475 0.000000450 -0.000000059 -0.000000550 0.000000262 0.000000089 0.000000114 -0.000000544 0.000000137 0.000000309 -0.000000830 0.000000110 -0.000000470 -0.000000851 -0.000000066 0.000000481 0.000000559 -0.000000056 -0.000000425 0.000000269 -0.000000113 0.000000442 0.000000861 0.000000004 0.000000867 0.000000193 0.000000117 -0.000000173 -0.000000816 0.000000120 0.000000592 -0.000000642 -0.000000034 0.000000914 0.000000456 -0.000000141 0.000000355 0.000001021 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8167,-.0223,-.1678;1.5503,-1.2274,-.6614;1.3226,1.017,.3354;2.9767,-1.1573,-.0714;1.062,-2.1746,-.377;1.582,-1.2164,-1.766;2.7464,1.2996,.6531;3.584,.2515,-.126;2.9371,-1.4884,.9807;3.6329,-1.8667,-.6008;3.061,2.32,.3818;2.9155,1.2021,1.7393;3.6532,.5714,-1.18;4.6137,.2317,.2663;-1.1505,-.1285,-.4026;-1.4853,1.3698,-.3067;-3.0409,-.1989,-.5184;-1.4548,-.9946,.8394;-.9224,-.5996,-1.3629;-3.0174,1.2773,-.1991;-.9561,1.8332,.545;-1.1526,1.8843,-1.2195;-2.9647,-1.1826,.6291;-3.4755,-.5188,-1.4724;-.8826,-1.9331,.8517;-1.1887,-.4382,1.7517;-3.5592,1.8986,-.9253;-3.4088,1.5089,.805;-3.6047,-.9318,1.4921;-3.2164,-2.2031,.3067; Gaussian 16 GINC-N7362 ZW519 G-TS-cyclohexyne-fo-2_00_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;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8167,-.0223,-.1678;1.5503,-1.2274,-.6614;1.3226,1.017,.3354;2.9767,-1.1573,-.0714;1.062,-2.1746,-.377;1.582,-1.2164,-1.766;2.7464,1.2996,.6531;3.584,.2515,-.126;2.9371,-1.4884,.9807;3.6329,-1.8667,-.6008;3.061,2.32,.3818;2.9155,1.2021,1.7393;3.6532,.5714,-1.18;4.6137,.2317,.2663;-1.1505,-.1285,-.4026;-1.4853,1.3698,-.3067;-3.0409,-.1989,-.5184;-1.4548,-.9946,.8394;-.9224,-.5996,-1.3629;-3.0174,1.2773,-.1991;-.9561,1.8332,.545;-1.1526,1.8843,-1.2195;-2.9647,-1.1826,.6291;-3.4755,-.5188,-1.4724;-.8826,-1.9331,.8517;-1.1887,-.4382,1.7517;-3.5592,1.8986,-.9253;-3.4088,1.5089,.805;-3.6047,-.9318,1.4921;-3.2164,-2.2031,.3067; G-TS-cyclohexyne-fo-2_00_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 1 1 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9544750.1.houk_pod_xgold.q/Gau-19472.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 17 18 18 18 20 20 23 23 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 20 21 22 20 23 24 23 25 26 27 28 29 30 1.4947 1.2608 1.984 1.5452 1.103 1.105 1.4859 1.5351 1.1037 1.1018 1.5515 1.1017 1.1037 1.1036 1.1021 1.5382 1.5444 1.0936 1.5386 1.1047 1.0994 1.5105 1.5133 1.096 1.536 1.0993 1.1012 1.0986 1.1023 1.1034 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 20 20 21 20 20 23 15 15 15 23 23 25 16 16 16 17 17 27 17 17 17 18 18 29 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 20 21 22 21 22 22 23 24 24 23 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 126.8342 113.8566 119.2923 106.8827 112.9479 109.6381 110.4398 110.7761 106.2045 128.8036 113.1579 108.4954 109.7016 108.8672 109.7664 106.6313 106.3488 113.4012 109.9026 110.3542 110.5996 106.2855 112.8636 108.9515 109.9007 108.5174 109.7462 106.6573 98.9933 97.4816 85.4188 116.9467 121.3105 120.3782 99.3563 110.6364 109.7717 116.6365 112.8036 107.3821 118.3067 118.3833 119.3586 98.7545 112.6518 109.5901 114.1232 114.3851 107.2378 93.408 114.26 113.8675 113.9117 113.0988 107.9505 94.2322 114.5873 111.6808 115.8055 112.263 107.912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 24 24 24 15 15 15 25 25 25 26 26 26 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 23 25 26 23 25 26 23 25 26 17 27 28 17 27 28 17 27 28 16 27 28 16 27 28 18 29 30 18 29 30 17 29 30 17 29 30 17 29 30 16.4868 138.1427 -103.6379 -165.0336 -43.3778 74.8417 -4.2006 177.3938 -160.1239 80.9602 -39.1166 18.4807 -100.4351 139.4881 -42.5418 78.3855 -165.4884 -165.7675 -44.8403 71.2858 76.8503 -162.2224 -46.0964 16.4758 137.9367 -103.2703 59.5939 -61.0179 -177.5456 -61.1227 178.2655 61.7378 -177.4953 61.8929 -54.6348 -42.1647 78.6947 -165.1112 -165.5519 -44.6925 71.5015 77.1273 -162.0134 -45.8193 -169.0524 -45.8514 72.4819 -65.8532 57.3478 175.6811 100.8551 -135.9439 -17.6106 -176.043 -55.2227 64.0756 79.8565 -159.3231 -40.0248 -86.9826 33.8378 153.136 -9.5322 -127.7104 107.6044 -128.3638 113.458 -11.2272 106.6468 -11.5315 -136.2166 90.8947 -150.6382 -26.8847 -111.5927 6.8744 130.628 -76.9082 44.0154 167.1005 125.803 -113.2734 9.8117 -8.1988 -128.1468 107.3055 -127.9291 112.1229 -12.4247 108.0503 -11.8977 -136.4453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.21969 0.00046 0.00296 0.00308 0.00380 0.00410 0.00635 0.00888 0.01073 0.01726 0.02176 0.02485 0.02700 0.02805 0.03141 0.03570 0.03843 0.03864 0.03913 0.03961 0.04295 0.04416 0.04512 0.04579 0.04918 0.05050 0.05400 0.05549 0.05961 0.06055 0.06207 0.06254 0.06396 0.06521 0.07083 0.07228 0.07307 0.07857 0.08010 0.08542 0.08805 0.08939 0.09259 0.09848 0.10235 0.10674 0.11165 0.11984 0.13703 0.14076 0.18589 0.19279 0.20208 0.21839 0.23705 0.24573 0.25816 0.25860 0.26249 0.26689 0.28525 0.30265 0.31303 0.31585 0.32021 0.33023 0.33271 0.33328 0.33392 0.33447 0.33566 0.33701 0.33837 0.33865 0.34050 0.34084 0.34317 0.34426 0.34492 0.34538 0.34606 0.35326 0.35530 0.71917 R3 D72 D57 D78 D48 1 0.54130 0.22738 0.21598 -0.20020 -0.19109 R2 D59 D74 R25 R19 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000037 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 A61 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 2.82458 2.38252 3.74918 2.91993 2.08431 2.08823 2.80785 2.90098 2.08566 2.08212 2.93186 2.08190 2.08565 2.08553 2.08274 2.90685 2.91855 2.06665 2.90761 2.08758 2.07756 2.85447 2.85978 2.07121 2.90261 2.07732 2.08091 2.07602 2.08301 2.08504 2.07771 2.21367 1.98717 2.08204 1.86546 1.97131 1.91355 1.92754 1.93341 1.85362 2.24805 1.97498 1.89360 1.91465 1.90009 1.91579 1.86107 1.85614 1.97922 1.91816 1.92604 1.93033 1.85503 1.96984 1.90156 1.91813 1.89399 1.91543 1.86152 1.72776 1.70137 1.49084 2.04110 2.11727 2.10100 1.73409 1.93097 1.91588 2.03569 1.96879 1.87417 2.06484 2.06618 2.08320 1.72359 1.96614 1.91271 1.99183 1.99640 1.87165 1.63028 1.99421 1.98736 1.98813 1.97395 1.88409 1.64466 1.99993 1.94920 2.02119 1.95936 1.88342 0.28775 2.41104 -1.80882 -2.88038 -0.75709 1.30623 -0.07332 3.09611 -2.79469 1.41302 -0.68271 0.32255 -1.75292 2.43453 -0.74249 1.36808 -2.88832 -2.89319 -0.78261 1.24417 1.34129 -2.83132 -0.80453 0.28756 2.40745 -1.80241 1.04011 -1.06496 -3.09876 -1.06679 3.11132 1.07753 -3.09788 1.08024 -0.95356 -0.73591 1.37348 -2.88173 -2.88943 -0.78003 1.24794 1.34612 -2.82767 -0.79970 -2.95052 -0.80026 1.26505 -1.14935 1.00091 3.06621 1.76025 -2.37267 -0.30736 -3.07253 -0.96382 1.11833 1.39376 -2.78071 -0.69857 -1.51813 0.59058 2.67273 -0.16637 -2.22897 1.87805 -2.24037 1.98021 -0.19595 1.86134 -0.20126 -2.37743 1.58641 -2.62913 -0.46923 -1.94766 0.11998 2.27989 -1.34230 0.76821 2.91645 2.19568 -1.97699 0.17125 -0.14310 -2.23658 1.87283 -2.23278 1.95691 -0.21685 1.88583 -0.20765 -2.38142 -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 2.82458 2.38252 3.74918 2.91993 2.08431 2.08823 2.80785 2.90098 2.08566 2.08212 2.93186 2.08190 2.08565 2.08553 2.08274 2.90685 2.91855 2.06665 2.90761 2.08758 2.07756 2.85447 2.85978 2.07121 2.90261 2.07732 2.08091 2.07602 2.08301 2.08504 2.07771 2.21367 1.98717 2.08204 1.86546 1.97131 1.91355 1.92754 1.93341 1.85362 2.24805 1.97498 1.89360 1.91465 1.90009 1.91579 1.86107 1.85614 1.97922 1.91816 1.92604 1.93033 1.85503 1.96984 1.90156 1.91813 1.89399 1.91543 1.86152 1.72776 1.70137 1.49084 2.04110 2.11727 2.10100 1.73409 1.93097 1.91588 2.03569 1.96879 1.87417 2.06484 2.06618 2.08320 1.72359 1.96614 1.91271 1.99183 1.99640 1.87165 1.63028 1.99421 1.98736 1.98813 1.97395 1.88409 1.64466 1.99993 1.94920 2.02119 1.95936 1.88342 0.28775 2.41104 -1.80882 -2.88038 -0.75709 1.30623 -0.07331 3.09611 -2.79469 1.41302 -0.68271 0.32255 -1.75292 2.43453 -0.74249 1.36808 -2.88832 -2.89319 -0.78261 1.24417 1.34129 -2.83132 -0.80453 0.28756 2.40745 -1.80241 1.04011 -1.06496 -3.09876 -1.06679 3.11132 1.07753 -3.09788 1.08024 -0.95356 -0.73591 1.37348 -2.88173 -2.88943 -0.78003 1.24794 1.34612 -2.82767 -0.79970 -2.95052 -0.80026 1.26505 -1.14935 1.00091 3.06621 1.76025 -2.37267 -0.30736 -3.07253 -0.96382 1.11833 1.39376 -2.78071 -0.69856 -1.51813 0.59058 2.67273 -0.16637 -2.22897 1.87805 -2.24037 1.98021 -0.19595 1.86134 -0.20126 -2.37743 1.58641 -2.62913 -0.46923 -1.94766 0.11998 2.27989 -1.34230 0.76821 2.91645 2.19568 -1.97699 0.17125 -0.14310 -2.23658 1.87283 -2.23278 1.95691 -0.21685 1.88583 -0.20765 -2.38142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.816878e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 17 18 18 18 20 20 23 23 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 20 21 22 20 23 24 23 25 26 27 28 29 30 1.4947 1.2608 1.984 1.5452 1.103 1.105 1.4859 1.5351 1.1037 1.1018 1.5515 1.1017 1.1037 1.1036 1.1021 1.5382 1.5444 1.0936 1.5386 1.1047 1.0994 1.5105 1.5133 1.096 1.536 1.0993 1.1012 1.0986 1.1023 1.1034 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 20 20 21 20 20 23 15 15 15 23 23 25 16 16 16 17 17 27 17 17 17 18 18 29 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 20 21 22 21 22 22 23 24 24 23 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 126.8342 113.8566 119.2923 106.8827 112.9479 109.6381 110.4398 110.7761 106.2045 128.8036 113.1579 108.4954 109.7016 108.8672 109.7664 106.6313 106.3488 113.4012 109.9026 110.3542 110.5996 106.2855 112.8636 108.9515 109.9007 108.5174 109.7462 106.6573 98.9933 97.4816 85.4188 116.9467 121.3105 120.3782 99.3563 110.6364 109.7717 116.6365 112.8036 107.3821 118.3067 118.3833 119.3586 98.7545 112.6518 109.5901 114.1232 114.3851 107.2378 93.408 114.26 113.8675 113.9117 113.0988 107.9505 94.2322 114.5873 111.6808 115.8055 112.263 107.912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 24 24 24 15 15 15 25 25 25 26 26 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 23 25 26 23 25 26 23 25 26 17 27 28 17 27 28 17 27 28 16 27 28 16 27 28 18 29 30 18 29 30 17 29 30 17 29 30 17 29 16.4868 138.1427 -103.6379 -165.0336 -43.3778 74.8417 -4.2006 177.3938 -160.1239 80.9602 -39.1166 18.4807 -100.4351 139.4881 -42.5418 78.3855 -165.4884 -165.7675 -44.8403 71.2858 76.8503 -162.2224 -46.0964 16.4758 137.9367 -103.2703 59.5939 -61.0179 -177.5456 -61.1227 178.2655 61.7378 -177.4953 61.8929 -54.6348 -42.1647 78.6947 -165.1112 -165.5519 -44.6925 71.5015 77.1273 -162.0134 -45.8193 -169.0524 -45.8514 72.4819 -65.8532 57.3478 175.6811 100.8551 -135.9439 -17.6106 -176.043 -55.2227 64.0756 79.8565 -159.3231 -40.0248 -86.9826 33.8378 153.136 -9.5322 -127.7104 107.6044 -128.3638 113.458 -11.2272 106.6468 -11.5315 -136.2166 90.8947 -150.6382 -26.8847 -111.5927 6.8744 130.628 -76.9082 44.0154 167.1005 125.803 -113.2734 9.8117 -8.1988 -128.1468 107.3055 -127.9291 112.1229 -12.4247 108.0503 -11.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 699.6491644305 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 -0.0227491275 0.000000 1.494705 0.000000 1.260774 2.466414 0.000000 2.441949 1.545160 2.762098 0.000000 2.176294 1.102971 3.280568 2.189612 0.000000 2.136698 1.105046 3.077531 2.195446 1.765770 0.000000 2.478942 3.089408 1.485851 2.571861 3.996064 3.679355 0.000000 2.781144 2.570958 2.431585 1.535133 3.508527 2.975243 1.551471 0.000000 2.822125 2.165091 3.049554 1.103683 2.414562 3.074754 2.813644 2.161143 0.000000 3.394125 2.179308 3.811760 1.101809 2.598934 2.446765 3.519021 2.171324 1.768670 0.000000 3.290223 3.994328 2.172962 3.507713 4.977279 4.393867 1.101692 2.193130 3.857142 4.338273 0.000000 3.088943 3.678323 2.131288 2.974824 4.395067 4.462552 1.103680 2.197746 2.795488 3.925341 1.764590 0.000000 3.069637 2.815458 2.815377 2.162182 3.860040 2.798090 2.170853 1.103614 3.069856 2.506066 2.418091 3.076430 0.000000 3.830223 3.517686 3.384210 2.173285 4.338074 3.926610 2.185677 1.102136 2.505972 2.473236 2.604881 2.448599 1.769176 0.000000 1.983981 2.927299 2.823718 4.266358 3.013687 3.241730 4.282475 4.757764 4.524482 5.093261 4.934291 4.784423 4.916241 5.814081 0.000000 2.693786 4.010798 2.901971 5.133332 4.365375 4.269204 4.339737 5.194325 5.420701 6.062773 4.695325 4.856086 5.272942 6.230744 1.538240 0.000000 3.877528 4.707236 4.609576 6.109844 4.556042 4.895246 6.091850 6.651799 6.296550 6.879555 6.662484 6.522188 6.770676 7.706816 1.895283 2.219327 0.000000 2.668217 3.367140 3.466209 4.527073 3.034223 4.007441 4.790377 5.279606 4.421814 5.359053 5.620322 4.973373 5.711537 6.217642 1.544429 2.627660 2.234398 0.000000 2.187599 2.645842 3.246175 4.145064 2.718537 2.610540 4.596798 4.749892 4.601895 4.789238 5.237837 5.253460 4.726548 5.830407 1.093623 2.304484 2.315598 2.299908 0.000000 4.048495 5.229892 4.380578 6.470934 5.346873 5.461527 5.826471 6.681017 6.670593 7.366992 6.194490 6.241983 6.779150 7.716496 2.345879 1.538640 1.510522 2.946463 3.044047 0.000000 2.663458 4.135863 2.429540 4.978969 4.581019 4.591588 3.742256 4.854300 5.136112 6.005073 4.049748 4.100452 5.080625 5.802197 2.187310 1.104699 3.099519 2.886496 3.091878 2.260941 0.000000 2.935891 4.159376 3.049056 5.255531 4.699944 4.170270 4.364651 5.128042 5.739450 6.111776 4.528597 5.076347 4.982007 6.179759 2.172323 1.099396 2.897822 3.552267 2.498688 2.210725 1.776142 0.000000 4.034822 4.696023 4.827570 5.982573 4.267355 5.139048 6.227173 6.746239 5.920107 6.745987 6.974076 6.441689 7.081313 7.717750 2.338087 3.094946 1.513332 1.535992 2.911831 2.596108 3.624462 4.013359 0.000000 4.513435 5.139927 5.352472 6.633342 4.952840 5.113841 6.821707 7.227895 6.933887 7.287378 7.363583 7.356711 7.217471 8.307943 2.588888 2.980958 1.096035 3.107104 2.556753 2.248776 3.993660 3.351849 2.262270 0.000000 2.752766 2.950666 3.719207 4.043265 2.312859 3.666051 4.864041 5.067407 3.847622 4.743787 5.819021 5.004243 5.565353 5.936163 2.213902 3.551602 3.089155 1.099271 2.585331 3.996014 3.779492 4.351472 2.224371 3.758289 0.000000 2.806921 3.734714 3.229545 4.603388 3.551328 4.544894 4.439735 5.174903 4.326564 5.551762 5.248200 4.419793 5.749538 6.026827 2.176757 2.755657 2.939609 1.101170 3.130062 3.176902 2.582537 3.771375 2.229010 3.953566 1.771552 0.000000 4.838633 5.995792 5.118507 7.265401 6.184475 6.069805 6.527661 7.374089 7.570093 8.124623 6.761164 7.036117 7.337906 8.425907 3.191315 2.227853 2.198589 3.989133 3.658630 1.098583 2.990364 2.424615 3.501910 2.479960 5.000377 4.271543 0.000000 4.598415 5.850682 4.780019 6.975015 5.912104 6.240580 6.160557 7.165632 7.020263 7.934453 6.534134 6.400240 7.395253 8.141368 3.039604 2.225969 2.191607 3.175889 3.915020 1.102284 2.487673 3.054508 2.733512 3.049971 4.269743 3.100965 1.779981 0.000000 4.809513 5.594633 5.423536 6.768379 5.178478 6.131767 6.783773 7.463001 6.585350 7.591943 7.499253 6.864963 7.878888 8.390431 3.202885 3.608988 2.212930 2.247705 3.931453 2.843446 3.944333 4.614808 1.103356 2.995919 2.970340 2.479606 3.722475 2.543073 0.000000 4.609416 4.960940 5.565347 6.292159 4.332768 5.319244 6.924147 7.242787 6.231417 6.917338 7.737570 7.158779 7.556409 8.200048 3.012473 4.017266 2.174491 2.201760 3.259027 3.522615 4.632300 4.826593 1.099477 2.463575 2.411788 3.052027 4.296454 3.750235 1.781137 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;7;8;15;16;17;18;20;23;5;6;9;10;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8118,-.0197,-.1733;1.546,-1.2235,-.6694;1.3175,1.0207,.328;2.9743,-1.1506,-.0845;1.0605,-2.1716,-.3832;1.5737,-1.2124,-1.7741;2.7419,1.306,.6406;3.5787,.2594,-.1414;2.939,-1.4816,.9677;3.63,-1.8587,-.6161;3.0536,2.3269,.3682;2.915,1.2089,1.7263;3.6435,.5794,-1.1956;4.6099,.2415,.2473;-1.156,-.1297,-.4011;-1.4933,1.368,-.3042;-3.0467,-.2036,-.5102;-1.4543,-.9962,.842;-.9304,-.6004,-1.3622;-3.0248,1.2726,-.1911;-.962,1.8326,.5456;-1.1648,1.8831,-1.2182;-2.9645,-1.1871,.6371;-3.484,-.5244,-1.4627;-.8802,-1.9336,.8523;-1.1859,-.4392,1.7533;-3.5704,1.8929,-.9154;-3.4131,1.5035,.8143;-3.602,-.9374,1.5023;-3.2154,-2.2081,.3156; 2.1359752 0.5046506 0.4480826 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -467.408080188343 -467.408080188 1 0.4069 4.616738346000e+02 -2.478895423915e+03 8.501870938231e+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. 0.4069 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= 2.34D+02 8.24D+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= 2.51D+01 5.70D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 9.68D-01 2.06D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.89D-02 1.83D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.85D-04 1.50D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.50D-06 9.71D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.20D-08 6.70D-06. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.43D-11 6.62D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 7.36D-13 7.28D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.48D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 680 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.027 14.320 122.721 8.802 5.691 102.321 202.781 22.914 145.061 15.277 12.976 126.158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H C C H H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.16690 -0.04355 -0.29080 0.01289 0.00232 0.00198 -0.00887 -0.02412 -0.00026 -0.00033 -0.00262 -0.00134 0.00048 -0.00201 0.00135 0.07329 0.16728 0.06244 0.01531 -0.02192 0.00063 -0.00038 -0.02691 -0.00466 -0.00011 -0.00053 0.00058 0.00274 0.00388 0.00035 93.81179 -24.47775 -163.45661 7.24266 5.17468 4.42387 -4.98579 -13.55732 -0.57001 -0.73780 -5.85148 -2.99790 1.06271 -4.48639 0.75653 41.19637 94.02562 35.09543 34.21099 -12.32345 1.41632 -0.83817 -15.12369 -10.42250 -0.23566 -1.17526 1.29240 6.11909 8.67633 0.77255 33.47438 -8.73427 -58.32538 2.58436 1.84646 1.57855 -1.77905 -4.83759 -0.20339 -0.26327 -2.08796 -1.06973 0.37920 -1.60085 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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) 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