Gaussian 16 GINC-N6363 ZW519 K-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 48 48 262 (5D, 7F) def2SVP 81 81 81 C1[X(C12H16O)] C1[X(C12H16O)] C1[X(C12H16O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 160.1278 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6383,-1.1664,-.9837;-1.1566,-.0193,-.0787;-1.4752,1.4475,-.408;-2.8795,1.3987,.2428;-2.6941,-.0696,.6184;-3.0446,-1.2125,-.3372;-1.4457,-.3153,1.3645;-1.0207,-2.0758,-.8943;-1.6464,-.8727,-2.0422;-1.497,1.6252,-1.4925;-.7391,2.1422,.0347;-3.0437,2.0746,1.0971;-3.7001,1.5467,-.4721;-3.8536,-.9422,-1.0293;-3.3234,-2.1554,.16;-1.2604,-1.3408,1.699;-1.1277,.4453,2.0845;1.055,-.0015,-.39;1.7209,1.1493,-.5756;1.5738,-1.0949,.1953;2.977,1.1929,.2734;1.5945,1.8128,-1.4361;1.0388,-1.872,.7466;3.7153,-.128,-.0204;2.7481,1.2646,1.3496;3.6454,2.0294,.0197;4.0853,-.1161,-1.0595;4.576,-.2657,.6513;2.9094,-1.2982,.1472; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630262.1.houk_pod_xgold.q/Gau-29109.inp" -scrdir="/work/9630262.1.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 K-TS-cyclohexadiene-O-1-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R32 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 24 24 24 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 29 24 25 26 27 28 29 1.5384 1.5485 1.1029 1.0986 1.5367 1.6889 1.5014 2.2335 1.5486 1.0992 1.1047 1.5269 1.1017 1.0983 1.5304 1.4749 1.0984 1.1019 1.0944 1.0945 1.3424 1.3444 1.5168 1.094 1.0928 1.3518 1.5415 1.1026 1.1004 1.1031 1.1004 1.4307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 24 24 25 21 21 21 27 27 28 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 29 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 29 29 24 25 26 25 26 26 27 28 29 28 29 29 24 93.4974 113.0701 111.705 116.7548 113.7974 107.6127 121.3817 86.3047 110.9874 103.5342 85.8791 110.7459 99.6596 163.5776 109.0418 93.8912 111.7078 112.1041 113.6837 117.1062 107.8753 91.3504 116.2129 113.5647 114.665 112.3601 108.1021 88.8759 88.4534 122.4575 112.7939 112.6654 91.7436 113.4884 116.3389 112.2327 114.5322 107.9711 116.4782 116.0618 117.002 117.5777 113.6329 121.1502 108.3582 124.4709 110.98 124.8499 121.2313 127.5224 119.2139 113.2547 105.3872 112.1025 113.3136 109.9504 108.4547 107.5632 109.3274 111.4416 114.1262 108.2977 107.943 105.4704 115.9578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 23 19 19 19 25 25 25 26 26 26 21 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 21 21 21 21 21 21 21 21 21 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 29 29 24 24 24 24 24 24 24 24 24 29 29 29 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 29 23 29 24 25 26 24 25 26 24 24 27 28 29 27 28 29 27 28 29 20 20 20 -83.1122 -0.2204 49.6059 166.4626 155.8069 -121.3013 -71.475 45.3817 34.2384 117.1301 166.9565 -76.1868 0.2428 115.4551 -118.3504 118.3076 -126.4802 -0.2856 -115.3454 -0.1331 126.0615 83.5561 -33.8585 -155.0748 0.4272 -116.9874 121.7962 -49.2615 -166.6761 72.1075 -163.9932 78.5922 -42.6241 -122.2911 0.2227 -0.4323 122.0814 110.092 -127.3942 41.542 179.4571 179.4197 -42.6652 -71.8841 66.031 135.3656 -70.8179 9.6132 163.4297 -99.0284 54.788 -106.4183 47.3982 -0.4714 118.0106 -115.6495 115.2921 -126.2258 0.114 -117.7626 0.7194 127.0592 0.428 -87.0231 52.6758 -119.3746 153.1743 -67.1268 116.6663 29.2152 168.9141 -0.2209 -116.5302 119.9 87.462 -28.8473 -152.4171 -52.2825 -168.5918 67.8384 177.9369 37.2464 -38.3226 -179.0131 134.1975 -65.1242 -15.2726 145.4057 -0.6989 -179.5285 152.0395 -26.7902 51.0735 -68.5122 169.5054 -110.4117 130.0026 8.0201 24.786 -154.2037 68.2597 -172.0582 -52.7244 -170.7385 -51.0564 68.2774 -53.3796 66.3025 -174.3637 16.2554 -105.4945 138.9088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 275 A 262 A 437 275 797.5945273048 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01848 0.00130 0.00197 0.00360 0.00442 0.00446 0.00507 0.00788 0.01096 0.01625 0.01750 0.01764 0.01853 0.01995 0.02292 0.02724 0.03129 0.03190 0.03262 0.03367 0.03735 0.04160 0.04170 0.04265 0.04317 0.04339 0.04454 0.04715 0.04831 0.04846 0.05108 0.05150 0.05467 0.06046 0.06289 0.06364 0.06612 0.06814 0.06960 0.07514 0.08216 0.08513 0.09726 0.10338 0.11103 0.11855 0.12242 0.13546 0.14222 0.15068 0.21361 0.21850 0.22735 0.22806 0.22887 0.23329 0.24949 0.27584 0.27974 0.29419 0.30190 0.30499 0.33190 0.33527 0.33733 0.33743 0.33764 0.33786 0.34402 0.34444 0.34562 0.34671 0.34763 0.34845 0.35599 0.35612 0.35895 0.36405 0.40649 0.54782 0.57297 1.589058746e-13 0.00000000e+00 Linear search 1 2 0.00000710 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A62 A63 A64 A65 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.90719 2.92616 2.08422 2.07597 2.90397 3.19139 2.83723 4.22210 2.92636 2.07710 2.08761 2.88537 2.08187 2.07558 2.89210 2.78722 2.07573 2.08226 2.06820 2.06829 2.53670 2.54055 2.86630 2.06734 2.06500 2.55454 2.91301 2.08364 2.07946 2.08452 2.07944 2.70360 1.63181 1.97347 1.94961 2.03777 1.98613 1.87820 2.11854 1.50633 1.93713 1.80690 1.49891 1.93290 1.73928 2.85514 1.90327 1.63867 1.94967 1.95664 1.98417 2.04387 1.88278 1.59435 2.02832 1.98208 2.00129 1.96105 1.88673 1.55119 1.54383 2.13731 1.96865 1.96639 1.60120 1.98075 2.03051 1.95884 1.99897 1.88445 2.03295 2.02567 2.04208 2.05213 1.98327 2.11463 1.89071 2.17241 1.93699 2.17905 2.11588 2.22569 2.08067 1.97667 1.83934 1.95656 1.97769 1.91901 1.89289 1.87734 1.90812 1.94502 1.99189 1.89016 1.88396 1.84080 2.02383 -1.45067 -0.00388 0.86580 2.90544 2.71924 -2.11715 -1.24748 0.79216 0.59746 2.04425 2.91393 -1.32962 0.00427 2.01510 -2.06557 2.06490 -2.20745 -0.00494 -2.01310 -0.00227 2.20025 1.45835 -0.59091 -2.70657 0.00742 -2.04184 2.12569 -0.85986 -2.90912 1.25841 -2.86241 1.37151 -0.74414 -2.13437 0.00392 -0.00751 2.13078 1.92144 -2.22345 0.72499 3.13211 3.13150 -0.74457 -1.25463 1.15249 2.36296 -1.23635 0.16823 2.85209 -1.72791 0.95596 -1.85692 0.82694 -0.00819 2.05972 -2.01842 2.01224 -2.20303 0.00202 -2.05534 0.01257 2.21762 0.00744 -1.51891 0.91938 -2.08353 2.67330 -1.17159 2.03617 0.50982 2.94811 -0.00389 -2.03386 2.09262 1.52650 -0.50347 -2.66017 -0.91259 -2.94256 1.18392 3.10556 0.65003 -0.66879 -3.12433 2.34128 -1.13746 -0.26649 2.53795 -0.01158 -3.13276 2.65349 -0.46769 0.89137 -1.19580 2.95838 -1.92716 2.26886 0.13986 0.43269 -2.69128 1.19139 -3.00295 -0.92019 -2.97992 -0.89107 1.19169 -0.93161 1.15725 -3.04318 0.28367 -1.84128 2.42436 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.90719 2.92616 2.08422 2.07597 2.90397 3.19139 2.83723 4.22210 2.92636 2.07710 2.08761 2.88537 2.08187 2.07558 2.89210 2.78722 2.07573 2.08226 2.06820 2.06829 2.53670 2.54055 2.86630 2.06734 2.06500 2.55454 2.91301 2.08364 2.07946 2.08452 2.07944 2.70360 1.63181 1.97347 1.94961 2.03777 1.98613 1.87820 2.11854 1.50633 1.93713 1.80690 1.49891 1.93290 1.73928 2.85513 1.90327 1.63867 1.94967 1.95664 1.98417 2.04387 1.88278 1.59435 2.02832 1.98208 2.00129 1.96105 1.88673 1.55119 1.54383 2.13731 1.96865 1.96639 1.60120 1.98075 2.03051 1.95884 1.99897 1.88445 2.03295 2.02567 2.04208 2.05213 1.98327 2.11463 1.89070 2.17241 1.93699 2.17905 2.11588 2.22569 2.08067 1.97667 1.83934 1.95656 1.97769 1.91901 1.89289 1.87734 1.90812 1.94501 1.99189 1.89016 1.88396 1.84080 2.02383 -1.45067 -0.00388 0.86580 2.90543 2.71924 -2.11715 -1.24748 0.79216 0.59746 2.04425 2.91393 -1.32962 0.00427 2.01510 -2.06557 2.06491 -2.20745 -0.00493 -2.01310 -0.00227 2.20025 1.45835 -0.59092 -2.70657 0.00742 -2.04184 2.12569 -0.85986 -2.90912 1.25840 -2.86241 1.37151 -0.74414 -2.13437 0.00392 -0.00751 2.13078 1.92144 -2.22345 0.72499 3.13211 3.13150 -0.74457 -1.25463 1.15249 2.36298 -1.23634 0.16824 2.85210 -1.72790 0.95597 -1.85691 0.82695 -0.00819 2.05972 -2.01841 2.01224 -2.20303 0.00202 -2.05534 0.01258 2.21762 0.00744 -1.51891 0.91938 -2.08353 2.67330 -1.17159 2.03617 0.50982 2.94811 -0.00389 -2.03386 2.09262 1.52650 -0.50347 -2.66017 -0.91259 -2.94257 1.18391 3.10556 0.65003 -0.66879 -3.12433 2.34128 -1.13746 -0.26649 2.53795 -0.01158 -3.13276 2.65349 -0.46769 0.89137 -1.19580 2.95838 -1.92716 2.26886 0.13986 0.43269 -2.69128 1.19139 -3.00294 -0.92019 -2.97992 -0.89107 1.19169 -0.93160 1.15725 -3.04318 0.28367 -1.84128 2.42436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000035 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.449522e-12 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 R32 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 24 24 24 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 29 24 25 26 27 28 29 1.5384 1.5485 1.1029 1.0986 1.5367 1.6888 1.5014 2.2342 1.5486 1.0992 1.1047 1.5269 1.1017 1.0983 1.5304 1.4749 1.0984 1.1019 1.0944 1.0945 1.3424 1.3444 1.5168 1.094 1.0928 1.3518 1.5415 1.1026 1.1004 1.1031 1.1004 1.4307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 24 24 25 21 21 21 27 27 28 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 29 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 29 29 24 25 26 25 26 26 27 28 29 28 29 29 24 93.4957 113.0713 111.7046 116.7559 113.7971 107.6127 121.3834 86.3062 110.9892 103.5276 85.8813 110.747 99.6536 163.5872 109.0494 93.8888 111.7077 112.107 113.6843 117.1052 107.8751 91.3498 116.214 113.5647 114.6657 112.3596 108.1015 88.8768 88.4551 122.4589 112.7954 112.6659 91.7421 113.4885 116.3397 112.2331 114.5327 107.9709 116.4796 116.0624 117.0025 117.5782 113.6329 121.1595 108.3294 124.47 110.9815 124.8503 121.2308 127.5228 119.2134 113.2549 105.3862 112.1024 113.3133 109.9512 108.4548 107.5636 109.3274 111.4412 114.1269 108.2982 107.9429 105.4698 115.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 23 19 19 19 25 25 25 26 26 26 21 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 21 21 21 21 21 21 21 21 21 24 24 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 29 29 24 24 24 24 24 24 24 24 24 29 29 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 29 23 29 24 25 26 24 25 26 24 24 27 28 29 27 28 29 27 28 29 20 20 -83.1172 -0.2222 49.6065 166.4692 155.8011 -121.3039 -71.4752 45.3876 34.2321 117.1271 166.9558 -76.1815 0.2448 115.4568 -118.3483 118.3103 -126.4777 -0.2828 -115.342 -0.13 126.0649 83.5572 -33.8569 -155.0751 0.4254 -116.9887 121.7931 -49.2664 -166.6805 72.1013 -164.0039 78.582 -42.6362 -122.2906 0.2245 -0.4305 122.0846 110.0904 -127.3945 41.5387 179.4564 179.4217 -42.6605 -71.8848 66.033 135.3879 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5.813697 7.246453 6.984759 7.250670 6.042604 5.472556 5.865672 5.864812 5.438878 7.764256 7.983638 7.982925 7.781178 6.139111 6.113718 3.105496 2.725092 2.973240 2.172223 3.172867 3.953061 1.103081 3.081964 2.441596 0.000000 6.488983 5.784381 6.377917 7.650057 7.272755 7.742734 6.063811 6.082217 6.808169 6.712714 5.867898 7.983440 8.546638 8.622424 8.137174 6.025993 5.923400 3.681218 3.414568 3.147722 2.197090 4.191311 3.885988 1.100395 2.484153 2.555969 1.786014 0.000000 4.688450 4.268664 5.203325 6.387206 5.756041 5.974582 4.627699 4.139895 5.073034 5.536780 5.016331 6.907933 7.222641 6.874189 6.291713 4.449353 4.805207 2.325680 2.815142 1.351806 2.495201 3.730184 2.046444 1.430684 2.835504 3.410408 2.058157 2.024244 0.000000 C12H16O 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 0 160.1278 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 1 0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8727 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449811. 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= 34453 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.86D+02 9.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 4.05D+01 6.81D-01. 87 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 1.12D+00 1.29D-01. 87 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 1.37D-02 1.13D-02. 87 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 1.09D-04 9.39D-04. 87 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 6.24D-07 4.57D-05. 82 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 3.11D-09 3.84D-06. 22 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 1.32D-11 2.41D-07. 5 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 6.08D-14 2.41D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.11D-09 XBig12= 5.05D-16 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 634 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.317 9.289 123.541 -6.406 -6.399 101.987 222.778 8.568 148.582 -11.641 -13.683 126.945 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 C C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00010 0.00009 -0.00009 0.00006 -0.00018 0.00007 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00013 -0.00005 0.00012 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00006 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00005 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0.000001904 0.000002543 0.000096242 0.000012660 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -541.110725036357 -541.193275656222 -0.082550619866 -541.296873794741 -0.103598138519 -541.319792159609 -0.022918364868 -541.323495657780 -0.003703498171 -541.325991638607 -0.002495980827 -541.326896981495 -0.000905342888 -541.327483330966 -0.000586349471 -541.327980196512 -0.000496865546 -541.328344998004 -0.000364801492 -541.328661325483 -0.000316327479 -541.328787935500 -0.000126610017 -541.328894462589 -0.000106527089 -541.328962395593 -0.000067933003 -541.328996226763 -0.000033831171 -541.329010310184 -0.000014083420 -541.329018672206 -0.000008362022 -541.329022271723 -0.000003599517 -541.329024867729 -0.000002596006 -541.329027895969 -0.000003028239 -541.329028896030 -0.000001000062 -541.329029583938 -0.000000687908 -541.329029692808 -0.000000108870 -541.329029697100 -0.000000004292 -541.329029624020 0.000000073080 -541.329029651230 -0.000000027210 -541.329029692796 -0.000000041566 -541.329029701804 -0.000000009008 -541.329029701888 -0.000000000083 -541.329029702064 -0.000000000176 -541.329029702061 0.000000000003 -541.329029702065 -0.000000000004 -541.329029702 32 -0.0000 5.352700234833e+02 -2.849557340789e+03 9.754161958063e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067094 LenY= 3220991028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8727 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449811. 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= 34453 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.86D+02 9.54D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 4.04D+01 6.80D-01. 87 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 1.12D+00 1.29D-01. 87 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 1.37D-02 1.13D-02. 87 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 1.09D-04 9.38D-04. 87 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 6.23D-07 4.56D-05. 79 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 3.10D-09 3.79D-06. 24 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 1.31D-11 2.33D-07. 5 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 6.08D-14 2.12D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.11D-09 XBig12= 4.87D-16 6.47D-09. 1 vectors produced by pass 10 Test12= 2.28D-14 1.11D-09 XBig12= 1.67D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 634 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.24 Bohr**3. 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11 0.765 1.473 0.967 12 0.808 1.364 0.800 13 0.814 1.349 0.779 14 0.901 1.150 0.554 15 0.923 1.102 0.510 16 0.945 1.058 0.472 17 0.962 1.023 0.443 0.281435e-97 -97.550622 -224.618608 0.530020e+18 17.724292 40.811691 0.403064e+04 3.605374 8.301679 0.100000e+01 0.000000 0.000000 0.918686e+08 7.963167 18.335870 0.143137e+07 6.155751 14.174141 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1832 0.8399 0.1908 0.8806 -74.8758 -79.2849 -78.1156 4.1110 2.6931 -1.3936 2.5496 -1.8595 -0.6902 4.1110 2.6931 -1.3936 42.7776 -6.3447 0.6105 -2.5326 16.0149 -10.0844 5.0126 1.0375 2.7601 -0.6847 -2686.9339 -651.3114 -306.5880 27.2544 41.9359 3.3052 -9.4804 13.7260 -2.4536 -591.8409 -517.2468 -155.1542 -2.0930 -6.1326 -7.3189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(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) 0 1-A -541.3290297 0. 0. 0. 2.421E-9 3.414E-7 0.2506153 0.2623785 -541.0666512 -541.065707 -541.1169482 C01 [X(C12H16O1)] -0.0720852 0.3304304 0.075079 0.3205684 -0.0601361 -0.0479345 -0.2441527 0.0936357 0.1209557 -0.0791517 0.0763372 0.1091033 -1.7249828 -0.2173439 0.242236 -0.1072905 -0.1214032 0.0045017 0.8731221 0.096277 -0.1579037 0.3549533 0.1031146 -0.02451 0.2714352 0.1421442 -0.0832266 0.0315253 -0.0616837 0.0351179 0.2996599 -0.0866053 -0.0626108 -0.34039 0.1432847 0.0814787 -0.1139747 0.0498753 0.120971 -1.1249294 -0.0859835 0.3060508 -0.0429588 -0.0038213 -0.018003 0.2907778 -0.0307754 -0.0375215 0.3209669 0.1324103 -0.0260973 0.3232928 0.1659593 -0.0457847 0.0692437 -0.0121386 0.0811718 0.7703411 0.0673486 -0.1982113 0.0582635 -0.0950822 -0.0384825 -0.5568735 -0.0957337 0.1212101 0.021353 0.1227844 0.0358118 0.0379605 -0.1106522 -0.0319553 -0.0814445 0.0183099 0.0460266 0.0598271 -0.0096489 0.0019297 -0.0090074 0.048257 0.0614304 -0.018377 0.0002523 -0.1016442 0.0598942 0.0015901 0.0049982 0.0181666 0.0493389 0.0127151 -0.0123265 0.051278 -0.1034098 -0.0211187 -0.1239981 -0.0107977 0.0013426 -0.0487991 -0.0295827 -0.0874959 -0.0470418 0.0160904 0.0172083 0.0146689 0.0149041 0.1354138 -0.0748196 -0.0971672 0.0716436 -0.1331436 -0.0594415 -0.083388 0.0425974 -0.056505 0.0334223 0.0543245 -0.0005615 -0.126628 0.0359635 -0.0123299 -0.0822353 -0.000176 -0.0611618 0.0421109 0.0490772 0.037325 -0.1286284 0.0007313 -0.0131117 -0.0043244 -0.0423946 0.0148386 -0.1738461 -0.1526491 0.0477497 0.0135877 0.0782354 0.0237605 0.0435379 0.040179 -0.0231312 0.0217853 -0.0632206 0.0702436 0.0578265 0.0332034 0.0371397 0.0405366 -0.0279999 -0.0469806 -0.0427014 0.0010283 -0.0832856 0.0397103 -0.0408543 -0.0182702 0.231501 0.164841 -0.2173473 0.6494051 -0.0743633 -0.0512497 -0.7826516 0.3323934 -0.3346192 0.1891512 0.1243147 0.1594425 -0.7529211 -0.2704433 0.0021184 0.2279036 -0.3454577 0.1144504 1.7580766 -0.3666673 0.0865782 -0.1995272 0.3417137 -0.1994851 0.2743974 -0.3159338 0.1128291 0.2591143 0.0653666 -0.0450574 0.1998032 0.0618753 0.0132125 0.2432427 0.1036282 0.0269775 -0.0796597 -0.0318855 -0.0308307 0.053414 0.0374825 0.061896 0.0123832 0.1298322 -0.0301061 0.0030061 -0.0679544 0.0349399 -0.116701 0.0340473 0.0418988 -0.0459125 0.1008345 0.0710359 0.3996706 -0.0118914 0.0319752 0.4613818 0.3493855 0.0181023 -0.2619215 -0.0010312 0.3200101 -0.0140326 0.0032916 0.0508551 0.0545492 0.0359058 0.0077027 -0.0818253 -0.0601287 -0.0984757 -0.0509132 -0.1257201 0.0154823 -0.1092292 -0.0396286 0.010447 0.0453013 0.033373 0.0691217 -0.0009767 0.0066696 0.0187947 -0.1292897 0.0077384 -0.0127149 0.1132549 -0.0171512 -0.1107525 -0.1976966 0.0107253 -0.0552001 0.0581399 0.0726819 0.0047102 -0.1295488 0.0159867 0.001449 -1.7651092 0.3585029 -0.1124614 -0.1518717 -0.6329979 0.0950111 0.1428399 0.0045622 -0.228879 225.2026189|9.2940667|123.5396624|-6.3982504|-6.4012266|101.9919348 -0.000000213 0.000000028 0.000000209 0.000000176 0.000000064 0.000000190 -0.000000150 0.000000017 0.000000425 0.000000075 -0.000000037 0.000000654 0.000000126 -0.000000086 0.000000543 -0.000000077 0.000000002 0.000000560 0.000000261 -0.000000108 0.000000255 -0.000000175 0.000000066 0.000000022 -0.000000426 0.000000139 0.000000256 -0.000000323 0.000000105 0.000000416 -0.000000029 -0.000000034 0.000000256 0.000000232 -0.000000107 0.000000765 -0.000000103 0.000000009 0.000000863 -0.000000209 0.000000056 0.000000715 0.000000054 -0.000000036 0.000000518 0.000000369 -0.000000115 0.000000126 0.000000448 -0.000000167 0.000000232 -0.000000068 0.000000001 -0.000000244 -0.000000156 0.000000110 -0.000000293 -0.000000061 0.000000002 -0.000000498 0.000000107 0.000000054 -0.000000587 -0.000000306 0.000000106 -0.000000250 0.000000168 -0.000000050 -0.000000392 0.000000001 -0.000000051 -0.000000825 0.000000277 -0.000000088 -0.000000514 0.000000002 0.000000029 -0.000000694 -0.000000226 0.000000104 -0.000000933 0.000000128 -0.000000013 -0.000000985 0.000000097 0.000000000 -0.000000789 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6386,-1.1664,-.9837;-1.1568,-.0193,-.0788;-1.4754,1.4475,-.408;-2.8797,1.3986,.243;-2.6941,-.0697,.6185;-3.0448,-1.2125,-.337;-1.4457,-.3153,1.3645;-1.021,-2.0758,-.8945;-1.6469,-.8727,-2.0422;-1.4974,1.6252,-1.4925;-.7394,2.1423,.0346;-3.0438,2.0745,1.0973;-3.7004,1.5466,-.4718;-3.8539,-.9423,-1.029;-3.3235,-2.1555,.1603;-1.2603,-1.3408,1.699;-1.1276,.4452,2.0844;1.0555,-.0014,-.3908;1.7214,1.1493,-.5762;1.5739,-1.0948,.1948;2.9772,1.1929,.2734;1.5955,1.8129,-1.4368;1.0386,-1.8718,.7459;3.7156,-.128,-.0199;2.7478,1.2647,1.3495;3.6457,2.0294,.0199;4.0861,-.1162,-1.0589;4.5759,-.2658,.6521;2.9095,-1.2982,.1473; Gaussian 16 GINC-N6363 ZW519 K-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 81 C1[X(C12H16O)] 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6386,-1.1664,-.9837;-1.1568,-.0193,-.0788;-1.4754,1.4475,-.408;-2.8797,1.3986,.243;-2.6941,-.0697,.6185;-3.0448,-1.2125,-.337;-1.4457,-.3153,1.3645;-1.021,-2.0758,-.8945;-1.6469,-.8727,-2.0422;-1.4974,1.6252,-1.4925;-.7394,2.1423,.0346;-3.0438,2.0745,1.0973;-3.7004,1.5466,-.4718;-3.8539,-.9423,-1.029;-3.3235,-2.1555,.1603;-1.2603,-1.3408,1.699;-1.1276,.4452,2.0844;1.0555,-.0014,-.3908;1.7214,1.1493,-.5762;1.5739,-1.0948,.1948;2.9772,1.1929,.2734;1.5955,1.8129,-1.4368;1.0386,-1.8718,.7459;3.7156,-.128,-.0199;2.7478,1.2647,1.3495;3.6457,2.0294,.0199;4.0861,-.1162,-1.0589;4.5759,-.2658,.6521;2.9095,-1.2982,.1473; K-TS-cyclohexadiene-O-1-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9630262.1.houk_pod_xgold.q/Gau-29110.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 R32 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 24 24 24 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 29 24 25 26 27 28 29 1.5384 1.5485 1.1029 1.0986 1.5367 1.6888 1.5014 2.2342 1.5486 1.0992 1.1047 1.5269 1.1017 1.0983 1.5304 1.4749 1.0984 1.1019 1.0944 1.0945 1.3424 1.3444 1.5168 1.094 1.0928 1.3518 1.5415 1.1026 1.1004 1.1031 1.1004 1.4307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 24 24 25 21 21 21 27 27 28 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 23 19 19 19 25 25 25 26 26 26 21 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 21 21 21 21 21 21 21 21 21 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 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-0.2227 -116.5315 119.8983 87.4623 -28.8465 -152.4167 -52.2877 -168.5965 67.8333 177.9357 37.2437 -38.3189 -179.0109 134.1455 -65.1717 -15.2688 145.4141 -0.6636 -179.494 152.0337 -26.7967 51.0717 -68.5143 169.5029 -110.418 129.996 8.0132 24.7911 -154.1993 68.2614 -172.0562 -52.723 -170.737 -51.0546 68.2786 -53.3771 66.3053 -174.3615 16.253 -105.4973 138.9058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01848 0.00130 0.00197 0.00360 0.00442 0.00446 0.00507 0.00788 0.01096 0.01625 0.01750 0.01764 0.01853 0.01995 0.02292 0.02724 0.03129 0.03190 0.03262 0.03367 0.03735 0.04160 0.04170 0.04265 0.04317 0.04339 0.04454 0.04715 0.04831 0.04846 0.05108 0.05150 0.05467 0.06046 0.06289 0.06364 0.06612 0.06814 0.06960 0.07514 0.08216 0.08513 0.09726 0.10338 0.11103 0.11855 0.12242 0.13546 0.14222 0.15068 0.21361 0.21850 0.22735 0.22806 0.22887 0.23329 0.24949 0.27584 0.27974 0.29419 0.30190 0.30499 0.33190 0.33527 0.33733 0.33743 0.33764 0.33786 0.34402 0.34444 0.34562 0.34671 0.34763 0.34845 0.35599 0.35612 0.35895 0.36405 0.40649 0.54782 0.57297 R8 R6 D43 D9 D23 1 0.80896 -0.24353 0.12141 -0.12083 0.11806 D40 D85 D1 D5 D30 Angle between quadratic step and forces= 72.46 degrees. 1 2 0.00000707 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A62 A63 A64 A65 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.90719 2.92616 2.08422 2.07597 2.90397 3.19139 2.83723 4.22210 2.92636 2.07710 2.08761 2.88537 2.08187 2.07558 2.89210 2.78722 2.07573 2.08226 2.06820 2.06829 2.53670 2.54055 2.86630 2.06734 2.06500 2.55454 2.91301 2.08364 2.07946 2.08452 2.07944 2.70360 1.63181 1.97347 1.94961 2.03777 1.98613 1.87820 2.11854 1.50633 1.93713 1.80690 1.49891 1.93290 1.73928 2.85514 1.90327 1.63867 1.94967 1.95664 1.98417 2.04387 1.88278 1.59435 2.02832 1.98208 2.00129 1.96105 1.88673 1.55119 1.54383 2.13731 1.96865 1.96639 1.60120 1.98075 2.03051 1.95884 1.99897 1.88445 2.03295 2.02567 2.04208 2.05213 1.98327 2.11463 1.89071 2.17241 1.93699 2.17905 2.11588 2.22569 2.08067 1.97667 1.83934 1.95656 1.97769 1.91901 1.89289 1.87734 1.90812 1.94502 1.99189 1.89016 1.88396 1.84080 2.02383 -1.45067 -0.00388 0.86580 2.90544 2.71924 -2.11715 -1.24748 0.79216 0.59746 2.04425 2.91393 -1.32962 0.00427 2.01510 -2.06557 2.06490 -2.20745 -0.00494 -2.01310 -0.00227 2.20025 1.45835 -0.59091 -2.70657 0.00742 -2.04184 2.12569 -0.85986 -2.90912 1.25841 -2.86241 1.37151 -0.74414 -2.13437 0.00392 -0.00751 2.13078 1.92144 -2.22345 0.72499 3.13211 3.13150 -0.74457 -1.25463 1.15249 2.36296 -1.23635 0.16823 2.85209 -1.72791 0.95596 -1.85692 0.82694 -0.00819 2.05972 -2.01842 2.01224 -2.20303 0.00202 -2.05534 0.01257 2.21762 0.00744 -1.51891 0.91938 -2.08353 2.67330 -1.17159 2.03617 0.50982 2.94811 -0.00389 -2.03386 2.09262 1.52650 -0.50347 -2.66017 -0.91259 -2.94256 1.18392 3.10556 0.65003 -0.66879 -3.12433 2.34128 -1.13746 -0.26649 2.53795 -0.01158 -3.13276 2.65349 -0.46769 0.89137 -1.19580 2.95838 -1.92716 2.26886 0.13986 0.43269 -2.69128 1.19139 -3.00295 -0.92019 -2.97992 -0.89107 1.19169 -0.93161 1.15725 -3.04318 0.28367 -1.84128 2.42436 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.90719 2.92616 2.08422 2.07597 2.90397 3.19139 2.83723 4.22210 2.92636 2.07710 2.08761 2.88537 2.08187 2.07558 2.89210 2.78722 2.07573 2.08226 2.06820 2.06829 2.53670 2.54055 2.86630 2.06734 2.06500 2.55454 2.91301 2.08364 2.07946 2.08452 2.07944 2.70360 1.63181 1.97347 1.94961 2.03777 1.98613 1.87820 2.11854 1.50633 1.93713 1.80690 1.49891 1.93290 1.73928 2.85513 1.90327 1.63867 1.94967 1.95664 1.98417 2.04387 1.88278 1.59435 2.02832 1.98208 2.00129 1.96105 1.88673 1.55119 1.54383 2.13731 1.96865 1.96639 1.60120 1.98075 2.03051 1.95884 1.99897 1.88445 2.03295 2.02567 2.04208 2.05213 1.98327 2.11463 1.89070 2.17241 1.93699 2.17905 2.11588 2.22569 2.08067 1.97667 1.83934 1.95656 1.97769 1.91901 1.89289 1.87734 1.90812 1.94501 1.99189 1.89016 1.88396 1.84080 2.02383 -1.45067 -0.00388 0.86580 2.90543 2.71924 -2.11715 -1.24748 0.79216 0.59746 2.04425 2.91393 -1.32962 0.00427 2.01510 -2.06557 2.06491 -2.20745 -0.00493 -2.01310 -0.00227 2.20025 1.45835 -0.59092 -2.70657 0.00742 -2.04184 2.12569 -0.85986 -2.90912 1.25840 -2.86241 1.37151 -0.74414 -2.13437 0.00392 -0.00751 2.13078 1.92144 -2.22345 0.72499 3.13211 3.13150 -0.74457 -1.25463 1.15249 2.36298 -1.23634 0.16824 2.85210 -1.72790 0.95597 -1.85691 0.82695 -0.00819 2.05972 -2.01841 2.01224 -2.20303 0.00202 -2.05534 0.01258 2.21762 0.00744 -1.51891 0.91938 -2.08353 2.67330 -1.17159 2.03617 0.50982 2.94811 -0.00389 -2.03386 2.09262 1.52650 -0.50347 -2.66017 -0.91259 -2.94257 1.18391 3.10556 0.65003 -0.66879 -3.12433 2.34128 -1.13746 -0.26649 2.53795 -0.01158 -3.13276 2.65349 -0.46769 0.89137 -1.19580 2.95838 -1.92716 2.26886 0.13986 0.43269 -2.69128 1.19139 -3.00294 -0.92019 -2.97992 -0.89107 1.19169 -0.93160 1.15725 -3.04318 0.28367 -1.84128 2.42436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000035 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.442506e-12 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 R32 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 24 24 24 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 29 24 25 26 27 28 29 1.5384 1.5485 1.1029 1.0986 1.5367 1.6888 1.5014 2.2342 1.5486 1.0992 1.1047 1.5269 1.1017 1.0983 1.5304 1.4749 1.0984 1.1019 1.0944 1.0945 1.3424 1.3444 1.5168 1.094 1.0928 1.3518 1.5415 1.1026 1.1004 1.1031 1.1004 1.4307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 24 24 25 21 21 21 27 27 28 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 29 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 29 29 24 25 26 25 26 26 27 28 29 28 29 29 24 93.4957 113.0713 111.7046 116.7559 113.7971 107.6127 121.3834 86.3062 110.9892 103.5276 85.8813 110.747 99.6536 163.5872 109.0494 93.8888 111.7077 112.107 113.6843 117.1052 107.8751 91.3498 116.214 113.5647 114.6657 112.3596 108.1015 88.8768 88.4551 122.4589 112.7954 112.6659 91.7421 113.4885 116.3397 112.2331 114.5327 107.9709 116.4796 116.0624 117.0025 117.5782 113.6329 121.1595 108.3294 124.47 110.9815 124.8503 121.2308 127.5228 119.2134 113.2549 105.3862 112.1024 113.3133 109.9512 108.4548 107.5636 109.3274 111.4412 114.1269 108.2982 107.9429 105.4698 115.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 23 19 19 19 25 25 25 26 26 26 21 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 21 21 21 21 21 21 21 21 21 24 24 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 29 29 24 24 24 24 24 24 24 24 24 29 29 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 29 23 29 24 25 26 24 25 26 24 24 27 28 29 27 28 29 27 28 29 20 20 -83.1172 -0.2222 49.6065 166.4692 155.8011 -121.3039 -71.4752 45.3876 34.2321 117.1271 166.9558 -76.1815 0.2448 115.4568 -118.3483 118.3103 -126.4777 -0.2828 -115.342 -0.13 126.0649 83.5572 -33.8569 -155.0751 0.4254 -116.9887 121.7931 -49.2664 -166.6805 72.1013 -164.0039 78.582 -42.6362 -122.2906 0.2245 -0.4305 122.0846 110.0904 -127.3945 41.5387 179.4564 179.4217 -42.6605 -71.8848 66.033 135.3879 -70.8379 9.6386 163.4128 -99.0018 54.7724 -106.3939 47.3803 -0.4694 118.0134 -115.6467 115.293 -126.2242 0.1157 -117.7623 0.7204 127.0604 0.4263 -87.0273 52.6766 -119.3775 153.1689 -67.1271 116.6641 29.2105 168.9144 -0.2227 -116.5315 119.8983 87.4623 -28.8465 -152.4167 -52.2877 -168.5965 67.8333 177.9357 37.2437 -38.3189 -179.0109 134.1455 -65.1717 -15.2688 145.4141 -0.6636 -179.494 152.0337 -26.7967 51.0717 -68.5143 169.5029 -110.418 129.996 8.0132 24.7911 -154.1993 68.2614 -172.0562 -52.723 -170.737 -51.0546 68.2786 -53.3771 66.3053 -174.3615 16.253 -105.4973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 275 A 262 A 262 437 275 48 48 797.5640078456 29 29 29 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 -0.0219160478 0.000000 1.538416 0.000000 2.681510 1.536715 0.000000 3.102294 2.254401 1.548563 0.000000 2.209988 1.688810 2.200177 1.526872 0.000000 1.548459 2.248321 3.089313 2.679896 1.530436 0.000000 2.505118 1.501400 2.500065 2.500365 1.474933 2.501477 0.000000 1.102922 2.216528 3.585661 4.101249 3.018827 2.269771 2.895328 0.000000 1.098554 2.196263 2.843147 3.449739 2.970039 2.230988 3.457904 1.776650 0.000000 2.841124 2.195249 1.099152 2.230167 2.959907 3.432556 3.454110 3.779195 2.562093 0.000000 3.576708 2.204464 1.104717 2.275379 3.009105 4.087542 2.882261 4.328378 3.771873 1.781557 0.000000 4.099838 3.054194 2.262507 1.101681 2.224638 3.586378 2.887336 5.028359 4.527047 3.049605 2.538577 0.000000 3.445759 3.012693 2.228086 1.098347 2.194004 2.839147 3.452895 4.525443 3.540614 2.429192 3.062515 1.781006 0.000000 2.227124 3.004875 3.428435 2.836711 2.195662 1.098428 3.452762 3.054282 2.429522 3.515723 4.510707 3.778703 2.555100 0.000000 2.264058 3.052034 4.089006 3.582675 2.226385 1.101887 2.891801 2.533888 3.050840 4.512220 5.016416 4.341568 3.774516 1.779764 0.000000 2.714802 2.217509 3.501458 3.499546 2.199786 2.710392 1.094446 2.706217 3.790129 4.363348 3.895282 3.899658 4.359289 3.785177 2.699657 0.000000 3.503102 2.212704 2.708808 2.714733 2.206367 3.505339 1.094493 3.903977 4.363005 3.784602 2.689293 2.702014 3.790340 4.364812 3.910013 1.831970 0.000000 2.994422 2.234239 2.916301 4.224553 3.883659 4.275732 3.071761 2.978010 3.284651 3.221257 2.827999 4.829888 5.002066 5.039316 4.911138 3.394705 3.330461 0.000000 4.101013 3.146020 3.215131 4.680094 4.733957 5.324711 3.992778 4.245421 4.193274 3.380396 2.722967 5.134594 5.437356 5.971996 6.075817 4.501946 3.961217 1.342365 0.000000 3.422625 2.947620 4.015619 5.104311 4.409844 4.650749 3.330758 2.980384 3.927791 4.436067 3.981904 5.672958 5.936305 5.566227 5.011113 3.218027 3.638719 1.344403 2.377430 0.000000 5.334046 4.322447 4.511632 5.860546 5.820393 6.513311 4.798679 5.294715 5.568769 4.829832 3.843308 6.140712 6.728329 7.274597 7.136064 5.138875 4.548376 2.358106 1.516779 2.684935 0.000000 4.420492 3.574420 3.259227 4.797963 5.115589 5.647580 4.650337 4.718258 4.253488 3.099123 2.779425 5.292773 5.389684 6.119963 6.518847 5.285274 4.656655 2.162658 1.093988 3.334228 2.284319 0.000000 3.264400 2.988556 4.320814 5.128467 4.146909 4.275656 2.996133 2.640904 3.997963 4.865273 4.447449 5.688812 5.968741 5.286860 4.410336 2.544577 3.442716 2.188861 3.367705 1.092751 3.657062 4.318712 0.000000 5.538394 4.873938 5.438672 6.774721 6.441666 6.854129 5.347008 5.195519 5.779275 5.693624 5.000363 7.196425 7.616086 7.679747 7.327445 5.402258 5.311578 2.688826 2.432601 2.359502 1.541499 3.204543 3.285362 0.000000 5.531212 4.351388 4.577937 5.736760 5.650588 6.521899 4.481302 5.513471 5.948580 5.121357 3.828713 5.853344 6.706364 7.356005 7.069130 4.793266 4.028633 2.737852 2.185158 2.877237 1.102614 3.064557 3.622653 2.179886 0.000000 6.256503 5.222174 5.171795 6.559575 6.705053 7.443136 5.764393 6.282251 6.378556 5.376064 4.386533 6.775864 7.378330 8.134842 8.130363 6.184349 5.436537 3.316937 2.198315 3.752771 1.100400 2.524267 4.748021 2.158941 1.777332 0.000000 5.820666 5.334586 5.813697 7.246453 6.984759 7.250670 6.042604 5.472556 5.865672 5.864812 5.438878 7.764256 7.983638 7.982925 7.781178 6.139111 6.113718 3.105496 2.725092 2.973240 2.172223 3.172867 3.953061 1.103081 3.081964 2.441596 0.000000 6.488983 5.784381 6.377917 7.650057 7.272755 7.742734 6.063811 6.082217 6.808169 6.712714 5.867898 7.983440 8.546638 8.622424 8.137174 6.025993 5.923400 3.681218 3.414568 3.147722 2.197090 4.191311 3.885988 1.100395 2.484153 2.555969 1.786014 0.000000 4.688450 4.268664 5.203325 6.387206 5.756041 5.974582 4.627699 4.139895 5.073034 5.536780 5.016331 6.907933 7.222641 6.874189 6.291713 4.449353 4.805207 2.325680 2.815142 1.351806 2.495201 3.730184 2.046444 1.430684 2.835504 3.410408 2.058157 2.024244 0.000000 C12H16O 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6386,-1.1663,-.9836;-1.1568,-.0193,-.0787;-1.4754,1.4475,-.4079;-2.8797,1.3987,.243;-2.6941,-.0696,.6186;-3.0449,-1.2125,-.337;-1.4457,-.3153,1.3646;-1.0211,-2.0758,-.8945;-1.6469,-.8727,-2.0422;-1.4974,1.6253,-1.4924;-.7393,2.1423,.0347;-3.0438,2.0746,1.0974;-3.7004,1.5467,-.4718;-3.854,-.9422,-1.0289;-3.3236,-2.1554,.1603;-1.2603,-1.3408,1.699;-1.1276,.4453,2.0845;1.0554,-.0014,-.3908;1.7214,1.1493,-.5761;1.5739,-1.0948,.1949;2.9772,1.1928,.2735;1.5956,1.8128,-1.4367;1.0385,-1.8718,.746;3.7155,-.1282,-.0199;2.7478,1.2647,1.3496;3.6457,2.0293,.0199;4.086,-.1164,-1.0588;4.5759,-.2659,.6522;2.9094,-1.2983,.1473; 1.8658788 0.4687745 0.4203259 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -541.329029702062 -541.329029702 1 0.0000 5.352700235080e+02 -2.849557340925e+03 9.754161959175e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067094 LenY= 3220991028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8727 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449811. 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= 34453 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.86D+02 9.54D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 4.04D+01 6.80D-01. 87 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 1.12D+00 1.29D-01. 87 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 1.37D-02 1.13D-02. 87 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 1.09D-04 9.38D-04. 87 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 6.23D-07 4.56D-05. 79 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 3.10D-09 3.79D-06. 24 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 1.31D-11 2.32D-07. 5 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 5.95D-14 1.90D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.11D-09 XBig12= 4.51D-16 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 633 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.24 Bohr**3. 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