Gaussian 16 GINC-N6362 ZW519 L-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 52 52 286 (5D, 7F) def2SVP 90 90 90 90 90 90 90 C1[X(C13H18O)] C1[X(C13H18O)] C1[X(C13H18O)] C1[X(C13H18O)] C1[X(C13H18O)] C1[X(C13H18O)] C1[X(C13H18O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 172.1385 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1588,-1.2777,-.882;-.8888,.0017,-.056;-1.0275,-.0604,1.4944;-2.5672,-.0597,1.5667;-1.1702,1.3709,-.7182;-2.7129,1.3349,-.6409;-2.6901,-.0091,.0537;-2.7018,-1.2857,-.7585;-.6643,-2.158,-.444;-.7766,-1.1678,-1.9089;-.5629,-.9626,1.9184;-.5394,.8122,1.9572;-3.0043,-.9671,2.0103;-3.0068,.8139,2.0721;-.7672,1.4195,-1.742;-.7006,2.1764,-.13;-3.2128,1.31,-1.6207;-3.1659,2.1398,-.0425;-3.2395,-1.1973,-1.7145;-3.1096,-2.1499,-.2127;1.1084,.0423,-.1455;1.7722,1.2192,-.2405;1.7231,-1.119,.1672;3.1387,1.1482,.4006;1.5502,1.9968,-.9761;1.2916,-1.9899,.6644;3.8216,-.0897,-.21;3.0759,1.03,1.4956;3.7591,2.0332,.1955;4.0174,.0939,-1.2809;4.7833,-.3045,.282;3.049,-1.278,-.0886; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9632386.1.houk_pod_xgold.q/Gau-20195.inp" -scrdir="/work/9632386.1.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 L-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 30 31 32 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 -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 R33 R34 R35 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 27 27 27 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 32 27 28 29 30 31 32 1.5466 1.548 1.1006 1.1011 1.5579 1.5468 1.8046 1.9996 1.5414 1.0997 1.1017 1.5188 1.1007 1.1008 1.5451 1.1012 1.1025 1.5131 1.1002 1.1005 1.5131 1.1004 1.1004 1.3545 1.3507 1.5111 1.0931 1.0917 1.3597 1.54 1.1031 1.1001 1.104 1.1014 1.4226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 27 27 28 24 24 24 30 30 31 23 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 32 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 32 32 27 28 29 28 29 29 30 31 32 31 32 32 27 97.7974 111.7556 110.7908 114.3286 114.8882 107.1568 118.8842 118.1532 81.5636 99.6281 116.4358 81.3963 97.7176 81.3599 98.3082 97.7905 112.2573 110.3045 113.8456 114.9889 107.4993 91.9569 114.5334 114.8842 113.3815 113.493 108.0968 98.0212 111.7472 109.9279 114.3876 114.5583 107.9359 91.6415 114.1795 114.906 113.3053 113.9735 108.2808 88.8541 88.9583 88.8628 119.2158 120.4827 120.1901 91.7609 114.6667 114.3967 113.7222 113.5257 108.2368 120.685 115.2584 122.6995 111.8778 124.4509 120.1698 127.6983 120.0519 112.1958 105.6951 112.0104 113.1491 109.4308 108.8219 107.6581 109.2422 111.5252 113.379 108.1094 108.5408 105.8535 116.6143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 7 7 2 2 21 21 1 1 -1 -2 181.1917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3195 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 26 22 22 22 28 28 28 29 29 29 24 30 31 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 24 24 24 24 24 24 24 24 24 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 32 32 27 27 27 27 27 27 27 27 27 32 32 32 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 22 23 22 23 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 24 25 24 25 26 32 26 32 27 28 29 27 28 29 27 27 30 31 32 30 31 32 30 31 32 23 23 23 74.3584 -76.3216 -0.895 178.7855 -45.7972 163.5228 -121.0506 58.6299 -165.2202 44.0998 119.5264 -60.7931 1.0564 118.2518 -115.8445 119.2517 -123.5529 2.3508 -116.2325 0.9628 126.8666 -75.6909 44.103 163.9612 75.4819 -164.7243 -44.8661 -0.3419 119.4519 -120.6899 178.7922 -61.414 58.4442 74.5431 -45.7983 -165.6191 -76.8472 162.8113 42.9906 -1.0016 -121.343 118.8362 -179.8012 59.8574 -59.9634 121.4299 -119.3187 0.9074 0.3439 119.5953 -120.1786 -118.2385 1.013 121.2391 143.4863 -49.4629 -95.355 71.6958 22.9275 -170.0216 0.4019 117.2794 -116.6977 -118.182 -1.3045 124.7184 117.1572 -125.9653 0.0575 -0.3438 -88.5089 87.6614 -118.2099 153.625 -30.2047 117.9464 29.7813 -154.0484 1.1816 -115.3521 118.6633 119.5225 2.9888 -122.9958 -115.1032 128.3631 2.3785 -1.003 87.101 -89.0807 116.2883 -155.6077 28.2105 -119.2857 -31.1817 152.6366 -0.8972 -118.9043 116.7545 -88.8974 153.0955 28.7542 87.2355 -30.7717 -155.1129 150.2823 -50.9334 -15.7822 143.0021 -14.672 168.2222 152.0895 -25.0163 51.6696 -67.4285 170.6563 -108.1384 132.7635 10.8483 22.4644 -155.0626 67.4788 -173.0765 -53.7074 -171.7291 -52.2844 67.0847 -54.3376 65.1072 -175.5238 18.3791 -103.2006 140.947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 300 A 286 A 476 300 927.7877079110 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.08622 0.00036 0.00211 0.00385 0.00429 0.00446 0.00452 0.00642 0.01386 0.01635 0.01652 0.01691 0.01745 0.01911 0.02356 0.02605 0.02652 0.02865 0.03345 0.03527 0.03563 0.04054 0.04119 0.04151 0.04349 0.04351 0.04429 0.04566 0.04776 0.04880 0.04912 0.05024 0.05064 0.05137 0.05191 0.05271 0.05893 0.06075 0.06188 0.06296 0.06443 0.06499 0.06901 0.07495 0.08339 0.08681 0.08726 0.09877 0.10134 0.10539 0.10779 0.11160 0.11889 0.13014 0.15266 0.20402 0.20449 0.20685 0.21687 0.21939 0.22294 0.22537 0.22910 0.25343 0.28261 0.28437 0.28779 0.29873 0.30699 0.33549 0.33611 0.33725 0.33829 0.33847 0.33915 0.33988 0.34023 0.34058 0.34097 0.34114 0.34175 0.34199 0.34242 0.34460 0.34943 0.36060 0.36468 0.40141 0.46636 0.50049 1.505739977e-15 0.00000000e+00 Linear search 1 2 0.00000356 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 R33 R34 R35 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 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1.90100 1.87683 1.90855 1.94807 1.97712 1.88817 1.89297 1.84577 2.03566 3.15826 3.14891 1.36092 -1.39305 -0.01507 3.11920 -0.72544 2.80378 -2.10144 1.03284 -2.83070 0.69852 2.07649 -1.07242 0.01722 2.06330 -2.02340 2.07568 -2.16143 0.03506 -2.02831 0.01777 2.21426 -1.38603 0.69378 2.80554 1.37171 -2.83167 -0.71991 -0.00951 2.07029 -2.10113 3.12139 -1.08200 1.02977 1.36020 -0.73230 -2.84522 -1.39941 2.79128 0.67836 -0.01825 -2.11074 2.05952 3.14152 1.04903 -1.06390 2.11551 -2.07888 0.01529 0.00961 2.09841 -2.09061 -2.07033 0.01847 2.11264 2.46860 -0.89032 -1.70844 1.21583 0.36834 -2.99057 0.01084 2.05464 -2.03174 -2.04861 -0.00482 2.19198 2.05493 -2.18446 0.01234 -0.00958 -1.55086 1.53190 -2.06893 2.67297 -0.52745 2.04986 0.50858 -2.69184 0.02084 -2.01537 2.07077 2.08115 0.04495 -2.15210 -2.01312 2.23385 0.03681 -0.01832 1.52290 -1.56007 2.03266 -2.70931 0.49091 -2.08142 -0.54020 2.66001 -0.01515 -2.07538 2.03859 -1.55627 2.66668 0.49746 1.52631 -0.53392 -2.70314 2.68748 -0.71750 -0.22270 2.65550 -0.22057 2.92825 2.70209 -0.43228 0.85557 -1.22786 2.93615 -2.03328 2.16648 0.04731 0.32298 -2.81239 1.16335 -3.03126 -0.95015 -3.01031 -0.92173 1.15938 -0.96203 1.12655 -3.07553 0.39149 -1.73077 2.53044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000016 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.133724e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 27 27 27 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 32 27 28 29 30 31 32 1.5451 1.5503 1.1006 1.1007 1.5518 1.5448 1.748 2.1532 1.5471 1.1003 1.1009 1.5241 1.1008 1.1008 1.5484 1.101 1.1012 1.5214 1.1005 1.1007 1.5209 1.1006 1.1006 1.357 1.3604 1.5112 1.0935 1.092 1.3558 1.5364 1.1036 1.1 1.1043 1.1003 1.4225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 27 27 28 24 24 24 30 30 31 23 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 32 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 32 32 27 28 29 28 29 29 30 31 32 31 32 32 27 95.8675 112.4506 111.6543 114.471 114.979 107.2553 119.4001 118.9234 83.5809 97.3742 117.9402 83.5289 95.6259 83.5343 96.3439 95.8014 112.6434 111.6007 114.1124 115.0285 107.4674 91.6512 114.7138 114.7337 113.679 113.6132 107.9685 95.9445 112.4165 111.2255 114.754 114.3725 107.8518 91.4815 114.4176 114.9006 113.4423 114.0248 108.0605 89.0129 89.0191 89.0483 119.6505 120.3051 119.9586 91.4891 114.7918 114.5094 113.8523 113.6417 108.0483 121.2847 115.5197 121.9621 113.0301 124.409 120.7978 127.0693 120.8989 112.0307 106.092 111.8323 112.8768 109.5345 108.9194 107.5342 109.3519 111.6161 113.2807 108.1844 108.4594 105.755 116.6348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 7 2 21 1 -1 180.9552 -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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0272823544 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 0 0 172.1385 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3.375107 1.092018 3.686820 4.334749 0.000000 5.237242 4.871597 5.262371 6.755730 5.323707 6.804447 6.618792 6.738837 5.007403 5.065728 5.062333 5.084615 7.357075 7.383076 5.132557 5.175802 7.400816 7.450351 7.377674 7.317447 2.722434 2.435480 2.364480 1.536449 3.245537 3.294312 0.000000 5.523448 4.598192 4.470253 5.976732 4.936400 6.341972 6.221058 6.794812 5.425754 5.691630 4.400973 3.880710 6.661499 6.340045 5.120089 4.410905 7.170235 6.699497 7.583329 7.353819 2.786279 2.177623 2.898585 1.103579 3.028054 3.682160 2.170827 0.000000 6.098231 5.246363 5.559777 6.982199 5.160804 6.682802 6.895120 7.423359 6.192404 5.961608 5.702820 5.011665 7.800424 7.319316 5.005897 4.614119 7.334105 7.075179 8.017583 8.162132 3.341276 2.187721 3.758756 1.099983 2.500209 4.774753 2.160232 1.777441 0.000000 5.373337 5.162668 5.833491 7.246842 5.435037 6.931394 6.883707 6.891867 5.249831 4.974804 5.739553 5.736667 7.892091 7.899759 5.020336 5.381946 7.382807 7.647170 7.385082 7.557316 3.096808 2.717197 2.938469 2.169035 3.230605 3.908874 1.104329 3.078197 2.455946 0.000000 6.225203 5.865932 6.094926 7.621790 6.371064 7.844266 7.605547 7.725774 5.889016 6.096147 5.783149 5.853197 8.167554 8.229162 6.219661 6.158431 8.476096 8.452007 8.404896 8.235027 3.731940 3.417535 3.180634 2.194709 4.216709 3.935991 1.100258 2.486285 2.548903 1.785633 0.000000 4.385477 4.295771 4.620098 6.073122 5.124597 6.458689 5.979781 5.894560 3.921420 4.339485 4.203710 4.695603 6.507734 6.846567 5.049733 5.198922 7.059652 7.198036 6.604129 6.320951 2.362859 2.819036 1.355762 2.472213 3.784472 2.035015 1.422501 2.791346 3.395913 2.058605 2.020894 0.000000 C13H18O 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 0 0 172.1385 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IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 1 0.6723 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 2.46D+02 7.79D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 2.81D+01 7.03D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 9.97D-01 2.19D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 2.11D-02 1.91D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 2.46D-04 1.42D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 2.74D-06 2.20D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 2.54D-08 1.81D-05. 50 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 2.05D-10 1.04D-06. 14 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 1.57D-12 1.30D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.15D-14 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 739 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.719 6.026 130.714 0.269 -3.610 112.088 215.315 2.659 158.957 -0.402 -6.525 131.667 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 31 32 C C C C C C C C H H 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 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.10376 -0.00409 0.09945 -0.03425 0.10031 -0.03077 0.18432 -0.03098 0.00060 0.00031 0.00006 0.00048 0.00213 0.00195 0.00049 0.00066 0.00209 0.00196 0.00231 0.00191 0.25292 -0.11075 -0.06855 0.03471 0.00888 0.00721 -0.04283 -0.00539 0.00031 -0.00180 -0.00496 -0.02596 58.32518 -2.30041 55.89876 -19.24926 56.38308 -17.29494 103.60561 -17.41208 1.33631 0.69774 0.12585 1.06232 4.75450 4.36785 1.09321 1.47224 4.67810 4.39066 5.15587 4.27239 142.16369 -62.24956 -38.53117 19.51135 19.84027 16.11341 -24.07409 -12.03523 0.69487 -4.02429 -11.07870 7.86898 20.81188 -0.82084 19.94607 -6.86861 20.11889 -6.17126 36.96906 -6.21306 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-0.0071 -0.0013 0.0084 -0.95 -0.18 1.131 -0.339 -0.064 0.403 -0.317 -0.06 0.377 4 C 13 0.0712 0.4383 0.896 0.779 -0.5854 0.2244 0.6229 0.6821 -0.3831 -0.0328 -0.0188 0.0516 -4.395 -2.527 6.922 -1.568 -0.902 2.47 -1.466 -0.843 2.309 5 C 13 0.7649 0.6105 -0.2055 -0.032 0.3547 0.9344 -0.6434 0.7082 -0.2908 -0.0061 -0.0027 0.0087 -0.812 -0.359 1.172 -0.29 -0.128 0.418 -0.271 -0.12 0.391 6 C 13 0.0204 0.8944 0.4468 0.0599 -0.4472 0.8924 0.998 0.0086 -0.0627 -0.3476 -0.3467 0.6943 -46.649 -46.52 93.169 -16.646 -16.599 33.245 -15.561 -15.517 31.078 7 C 13 0.7642 -0.5724 -0.2974 -0.0047 -0.466 0.8847 0.645 0.6747 0.3588 -0.006 -0.0025 0.0085 -0.805 -0.336 1.142 -0.287 -0.12 0.407 -0.269 -0.112 0.381 8 C 13 0.8582 0.4632 0.2214 -0.2384 -0.0223 0.9709 -0.4547 0.886 -0.0913 -0.0089 2.0E-4 0.0087 -4.763 0.12 4.643 -1.7 0.043 1.657 -1.589 0.04 1.549 9 H 1 0.8408 0.1103 0.53 0.0357 0.9656 -0.2576 -0.5402 0.2355 0.8079 -0.0057 -0.0026 0.0084 -3.064 -1.394 4.458 -1.093 -0.497 1.591 -1.022 -0.465 1.487 10 H 1 0.7732 0.0293 -0.6335 0.3283 0.8362 0.4393 0.5426 -0.5477 0.6369 -0.0072 -6.0E-4 0.0077 -3.816 -0.305 4.122 -1.362 -0.109 1.471 -1.273 -0.102 1.375 11 H 1 0.7115 0.1317 -0.6902 -0.4018 0.8821 -0.2458 0.5764 0.4522 0.6806 -0.0072 -0.0017 0.0089 -3.855 -0.889 4.745 -1.376 -0.317 1.693 -1.286 -0.297 1.583 12 H 1 0.566 0.7568 0.3271 0.822 -0.5482 -0.1539 -0.0628 -0.356 0.9324 -0.0053 -0.0041 0.0095 -2.851 -2.206 5.057 -1.017 -0.787 1.804 -0.951 -0.736 1.687 13 H 1 -0.5219 0.8033 -0.287 0.85 0.5179 -0.0963 -0.0712 0.2942 0.9531 -0.0052 -0.0042 0.0094 -2.796 -2.24 5.036 -0.998 -0.799 1.797 -0.933 -0.747 1.68 14 H 1 0.8441 -0.0705 0.5316 -0.1264 0.9372 0.325 -0.5211 -0.3416 0.7822 -0.0063 -0.0018 0.008 -3.352 -0.941 4.294 -1.196 -0.336 1.532 -1.118 -0.314 1.432 15 H 1 0.9 -0.4037 0.1643 -0.2085 -0.0678 0.9757 0.3827 0.9124 0.1452 -0.0105 0.0015 0.0091 -5.612 0.778 4.833 -2.002 0.278 1.725 -1.872 0.26 1.612 16 H 1 0.5144 0.6879 0.512 0.8381 -0.2768 -0.4701 0.1816 -0.6709 0.7189 -0.0055 -0.0039 0.0094 -2.94 -2.061 5.002 -1.049 -0.736 1.785 -0.981 -0.688 1.668 17 H 1 -0.5521 0.0144 0.8337 0.8189 0.1978 0.5389 -0.1571 0.9801 -0.1209 -0.0051 -0.0043 0.0094 -2.714 -2.317 5.031 -0.968 -0.827 1.795 -0.905 -0.773 1.678 18 H 1 -0.4997 0.7327 -0.462 0.8465 0.3 -0.4399 0.1837 0.6109 0.7701 -0.0053 -0.0039 0.0092 -2.839 -2.076 4.915 -1.013 -0.741 1.754 -0.947 -0.692 1.639 19 H 1 -0.3882 -0.1336 0.9119 0.9117 -0.2003 0.3588 0.1347 0.9706 0.1995 -0.0051 -0.0043 0.0094 -2.746 -2.268 5.014 -0.98 -0.809 1.789 -0.916 -0.757 1.672 20 H 1 -0.0073 0.982 -0.1888 -0.2694 0.1799 0.9461 0.963 0.0577 0.2633 -0.2414 0.0459 0.1955 -32.4 6.161 26.238 -11.561 2.199 9.362 -10.807 2.055 8.752 21 C 13 -0.5234 0.3866 0.7594 0.5674 -0.5067 0.649 0.6357 0.7706 0.0459 -0.537 0.2521 0.2849 -72.06 33.83 38.23 -25.713 12.071 13.641 -24.037 11.285 12.752 22 C 13 0.2772 0.2954 0.9143 0.8336 0.3992 -0.3818 -0.4778 0.868 -0.1356 -0.4526 0.2165 0.2361 -60.74 29.058 31.681 -21.673 10.369 11.305 -20.261 9.693 10.568 23 C 13 -0.1442 0.8699 0.4716 -0.4163 -0.4857 0.7686 0.8977 -0.0855 0.4322 -0.0087 -0.0077 0.0165 -1.174 -1.038 2.211 -0.419 -0.37 0.789 -0.392 -0.346 0.738 24 C 13 0.2474 -0.6518 0.7169 -0.5404 0.5213 0.6605 0.8042 0.5509 0.2232 -0.035 -0.0016 0.0366 -18.672 -0.834 19.506 -6.663 -0.298 6.96 -6.228 -0.278 6.506 25 H 1 0.4319 0.7799 -0.4529 0.2197 0.3961 0.8915 0.8748 -0.4846 -2.0E-4 -0.0298 -3.0E-4 0.0301 -15.896 -0.184 16.08 -5.672 -0.066 5.738 -5.302 -0.061 5.364 26 H 1 -0.6158 0.7716 0.1595 0.6418 0.6087 -0.4664 0.4569 0.1848 0.8701 -0.0247 0.0052 0.0194 -3.309 0.701 2.608 -1.181 0.25 0.93 -1.104 0.234 0.87 27 C 13 0.7069 -0.0504 0.7055 -0.0917 0.9825 0.1621 0.7013 0.1793 -0.6899 -0.0048 -8.0E-4 0.0056 -2.549 -0.44 2.989 -0.91 -0.157 1.067 -0.85 -0.147 0.997 28 H 1 0.9118 0.3078 0.272 -0.4106 0.666 0.6227 0.0105 -0.6795 0.7336 -0.0057 0.0013 0.0044 -3.034 0.67 2.364 -1.083 0.239 0.844 -1.012 0.224 0.789 29 H 1 -0.6198 0.0995 0.7784 -0.0943 0.9753 -0.1997 0.7791 0.1971 0.5951 -0.0059 0.0017 0.0042 -3.142 0.925 2.217 -1.121 0.33 0.791 -1.048 0.308 0.74 30 H 1 0.945 0.1257 0.302 -0.22 0.9274 0.3024 -0.2421 -0.3522 0.9041 -0.0048 0.0022 0.0026 -2.549 1.157 1.393 -0.91 0.413 0.497 -0.85 0.386 0.465 31 H 1 -4.86597201e-01 3.29978374e-01 1.05217598e-01 2.33719266e+02 6.02556933e+00 1.30714052e+02 2.69290270e-01 -3.61047587e+00 1.12087655e+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 31 32 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 -0.000218836 0.000982381 0.000717537 0.055496196 0.001283472 -0.002886220 0.001213390 0.000374392 -0.002852244 -0.001203346 -0.000243686 -0.004458501 0.000440754 -0.001034530 0.000892480 0.000539444 -0.003193727 0.001137664 -0.041918433 0.000163460 0.004274450 0.000852132 0.002788144 0.001700977 -0.000752922 0.000426905 -0.000072364 -0.000425255 0.000174283 0.000369279 0.000208134 -0.000110853 -0.000599532 -0.000500322 -0.000416862 -0.000215040 0.000377452 0.000038146 -0.000202268 0.000447778 -0.000029842 -0.000346293 -0.000043952 -0.000306135 0.000368760 -0.001061977 -0.000348521 -0.000706617 0.000258800 -0.000109001 0.000067750 0.000369073 -0.000311519 0.000091009 0.000302063 0.000224193 0.000116841 0.000290592 0.000232726 0.000111166 -0.038979491 -0.004321401 0.002572996 0.013287136 0.009138686 -0.001627801 0.009581160 -0.005767471 0.001064281 0.002678157 -0.001387907 -0.006439868 -0.002548073 0.002350474 0.003135839 -0.000972274 -0.001188915 -0.003028217 0.001228621 0.000431976 0.000860168 -0.000974734 0.000129815 -0.000073865 0.000285411 -0.000164442 0.000066036 0.000025741 -0.000003490 -0.000193779 0.000241541 0.000137565 -0.000262621 0.001476040 0.000061681 0.006417996 0.055496196 0.008534792 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4664 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 2.62D+02 9.31D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 3.18D+01 6.99D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 9.72D-01 2.32D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 1.86D-02 2.00D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 2.26D-04 1.64D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 2.70D-06 1.81D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 2.35D-08 1.29D-05. 49 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 2.04D-10 1.24D-06. 12 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 1.70D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.30D-14 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4697 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 2.61D+02 9.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 3.20D+01 7.77D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 9.87D-01 2.14D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 1.87D-02 1.95D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 2.29D-04 1.57D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 2.75D-06 1.58D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 2.33D-08 1.27D-05. 51 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 1.98D-10 1.22D-06. 10 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 1.64D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.30D-14 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.88D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4732 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 2.61D+02 9.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 3.20D+01 7.83D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 9.88D-01 2.14D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 1.87D-02 1.95D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 2.29D-04 1.58D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 2.76D-06 1.56D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 2.33D-08 1.27D-05. 51 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 1.97D-10 1.21D-06. 10 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 1.64D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.30D-14 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.19D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4733 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 2.61D+02 9.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 3.20D+01 7.83D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 9.88D-01 2.14D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 1.87D-02 1.95D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 2.29D-04 1.58D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 2.76D-06 1.56D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 2.33D-08 1.27D-05. 51 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 1.97D-10 1.21D-06. 10 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 1.64D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.30D-14 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -580.394942222944 -580.475762261530 -0.080820038586 -580.571736588823 -0.095974327294 -580.593585984649 -0.021849395826 -580.596438236379 -0.002852251730 -580.598131296578 -0.001693060199 -580.598680045462 -0.000548748884 -580.598939515153 -0.000259469692 -580.599062397619 -0.000122882466 -580.599126600600 -0.000064202981 -580.599167437498 -0.000040836898 -580.599179594785 -0.000012157287 -580.599185554273 -0.000005959488 -580.599188126227 -0.000002571954 -580.599188624154 -0.000000497927 -580.599188706617 -0.000000082463 -580.599188714564 -0.000000007947 -580.599188715534 -0.000000000970 -580.599188715729 -0.000000000195 -580.599188715773 -0.000000000044 -580.599188715782 -0.000000000009 -580.599188715782 -0.000000000001 -580.599188716 22 0.4733 5.740000726827e+02 -3.184289455929e+03 1.110218862852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221037690 LenY= 3220947249 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. 0.4733 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 2.61D+02 9.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 3.20D+01 7.83D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 9.88D-01 2.14D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 1.87D-02 1.95D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 2.29D-04 1.58D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 2.76D-06 1.56D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 2.33D-08 1.27D-05. 51 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 1.97D-10 1.21D-06. 10 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 1.64D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.30D-14 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.40D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.68 Bohr**3. 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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) 0 1-A -580.5991887 0.473316 0. 0.092941 9.58E-9 1.112E-6 0.278456 0.2914185 -580.3077703 -580.3068261 -580.3605905 C01 [X(C13H18O1)] -0.139155 0.3459878 0.0672507 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0.0346794 0.0129355 0.05463 -0.0429662 -0.0468388 -0.0517104 -0.0434815 -0.0959594 0.0561274 -0.0442657 -0.003516 -0.0217472 -0.0424928 0.0391448 -0.1193597 -0.0747487 0.1126794 0.1037584 0.0521471 0.0038489 -0.0200826 0.0387145 0.0459921 0.1122303 -0.058538 -0.1191874 0.1152927 -0.0557888 -0.01393 0.0611111 -0.0227941 0.0654858 0.0697439 0.0480828 0.0102089 0.0149422 0.0458129 -0.1016061 0.0425537 -0.068843 -0.015922 0.0307865 -0.0539609 -0.0393964 -0.0644565 -0.0745099 0.0058884 -0.0382843 0.0180736 -0.0617222 0.0353596 0.0549593 -0.0093708 -0.1538199 0.0418532 -0.113564 -0.0334204 0.0589491 0.0211693 0.1544854 -0.0796694 -0.0465409 0.0628233 -0.1049777 0.0108503 -0.0452073 -0.0196554 -0.0679816 -0.0277268 0.0530786 0.0215471 -0.1627363 -0.0366082 -0.1122713 -0.0233356 -0.0516362 0.0157017 -0.1490861 -0.0993644 0.0395491 0.0447652 0.0961092 0.0211867 1.1202403 -0.0027653 -0.0121665 0.5354059 -0.1800002 0.0100853 -0.2626991 0.3268259 -0.2375528 -0.1559406 0.0682135 0.1626796 -0.6733557 -0.0716448 -0.1179443 0.1153729 -0.3141949 -0.0288051 1.613899 -0.3583458 -0.0710217 -0.1121715 0.3067685 -0.1111521 -0.0750997 -0.1714976 0.0266279 0.1813853 0.1072391 -0.0398026 0.0912254 0.0287207 0.0167899 0.3207776 0.0251602 0.0843671 0.0101535 0.0112384 -0.0483085 -0.0056132 0.0002693 0.0631497 -0.0485801 0.1220583 0.0320586 0.0335989 -0.0538658 0.040176 -0.0449214 0.0070334 0.0498954 0.0437517 0.079117 0.0939336 0.4790383 -0.0087972 -0.0172569 0.5567517 0.3552429 -0.0428464 -0.2263941 0.0030277 0.3383751 -0.0113412 -0.0202081 0.0225762 0.0688779 0.0454026 0.0247099 -0.0858167 -0.0427682 -0.1103632 -0.0671383 -0.1090129 0.0125273 -0.1154554 -0.047135 0.0145053 0.0391591 0.0469392 0.0643502 0.0053132 0.0055501 -0.0121365 -0.1524608 0.0109691 0.007661 0.0934964 -0.0052037 -0.1419353 -0.2368853 0.024027 -0.0375374 0.0633474 0.0632952 0.0099861 -0.0743846 0.0158561 0.0338843 -2.0416901 0.3619416 0.0326372 -0.179509 -0.6168927 0.0735702 0.1429716 -0.0500454 -0.2619808 247.5179194|5.3645009|131.2238675|1.2620325|-4.288264|112.285864 -0.000000312 -0.000000260 0.000000795 -0.000000078 0.000000298 -0.000000139 -0.000000454 0.000001582 -0.000000118 -0.000000483 0.000002263 -0.000000520 0.000000757 -0.000000109 -0.000001294 0.000000688 0.000000596 -0.000001654 -0.000000021 0.000001107 -0.000000585 -0.000000391 0.000000466 0.000000402 -0.000000827 -0.000000128 0.000001614 -0.000000027 -0.000001232 0.000000806 -0.000000944 0.000001685 0.000000718 -0.000000224 0.000001749 -0.000000670 -0.000000971 0.000002799 0.000000086 -0.000000240 0.000002852 -0.000001307 0.000001024 -0.000001092 -0.000001214 0.000000930 0.000000163 -0.000001807 0.000000953 0.000000021 -0.000001773 0.000000890 0.000001250 -0.000002403 -0.000000086 -0.000000058 0.000000202 -0.000000887 0.000001059 0.000000979 0.000000035 -0.000000648 0.000000372 0.000000534 -0.000001048 -0.000000371 -0.000000570 -0.000000624 0.000001429 0.000000383 -0.000001160 0.000000042 0.000001056 -0.000001418 -0.000001095 -0.000001080 -0.000000080 0.000002016 -0.000000033 -0.000001908 0.000001205 0.000000054 -0.000000303 0.000000086 0.000000808 -0.000001648 -0.000000482 0.000000314 -0.000002807 0.000001144 -0.000000222 -0.000001966 0.000001612 -0.000000580 -0.000001401 0.000001924 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1799,-1.271,-.884;-.982,.0072,-.0389;-1.0836,-.0785,1.5072;-2.6297,-.0807,1.5625;-1.2032,1.384,-.7036;-2.7501,1.3413,-.6501;-2.728,-.0129,.0431;-2.7268,-1.2894,-.7837;-.6839,-2.1483,-.4416;-.7815,-1.15,-1.9029;-.618,-.9893,1.9125;-.6014,.7835,1.9934;-3.0735,-.9909,1.9941;-3.0736,.7882,2.0723;-.7782,1.4336,-1.718;-.7501,2.1918,-.1078;-3.239,1.3206,-1.6359;-3.2155,2.1417,-.055;-3.2528,-1.1968,-1.7461;-3.1396,-2.1601,-.2519;1.1696,.0531,-.1068;1.8461,1.2234,-.2258;1.7918,-1.1064,.2383;3.2417,1.1608,.3504;1.5476,2.0457,-.8819;1.3416,-1.9769,.72;3.8845,-.1093,-.2276;3.2284,1.0991,1.4522;3.8576,2.0295,.0746;4.02,.0122,-1.3168;4.8698,-.3052,.2212;3.1151,-1.2835,.0023; Gaussian 16 GINC-N6362 ZW519 L-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 90 C1[X(C13H18O)] 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 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1799,-1.271,-.884;-.982,.0072,-.0389;-1.0836,-.0785,1.5072;-2.6297,-.0807,1.5625;-1.2032,1.384,-.7036;-2.7501,1.3413,-.6501;-2.728,-.0129,.0431;-2.7268,-1.2894,-.7837;-.6839,-2.1483,-.4416;-.7815,-1.15,-1.9029;-.618,-.9893,1.9125;-.6014,.7835,1.9934;-3.0735,-.9909,1.9941;-3.0736,.7882,2.0723;-.7782,1.4336,-1.718;-.7501,2.1918,-.1078;-3.239,1.3206,-1.6359;-3.2155,2.1417,-.055;-3.2528,-1.1968,-1.7461;-3.1396,-2.1601,-.2519;1.1696,.0531,-.1068;1.8461,1.2234,-.2258;1.7918,-1.1064,.2383;3.2417,1.1608,.3504;1.5476,2.0457,-.8819;1.3416,-1.9769,.72;3.8845,-.1093,-.2276;3.2284,1.0991,1.4522;3.8576,2.0295,.0746;4.02,.0122,-1.3168;4.8698,-.3052,.2212;3.1151,-1.2835,.0023; L-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 30 31 32 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 3.6000000 1.0000000 1.0000000 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/9632386.1.houk_pod_xgold.q/Gau-20196.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 R33 R34 R35 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 27 27 27 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 32 27 28 29 30 31 32 1.5451 1.5503 1.1006 1.1007 1.5518 1.5448 1.748 2.1532 1.5471 1.1003 1.1009 1.5241 1.1008 1.1008 1.5484 1.101 1.1012 1.5214 1.1005 1.1007 1.5209 1.1006 1.1006 1.357 1.3604 1.5112 1.0935 1.092 1.3558 1.5364 1.1036 1.1 1.1043 1.1003 1.4225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 27 27 28 24 24 24 30 30 31 23 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 32 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 32 32 27 28 29 28 29 29 30 31 32 31 32 32 27 95.8675 112.4506 111.6543 114.471 114.979 107.2553 119.4001 118.9234 83.5809 97.3742 117.9402 83.5289 95.6259 83.5343 96.3439 95.8014 112.6434 111.6007 114.1124 115.0285 107.4674 91.6512 114.7138 114.7337 113.679 113.6132 107.9685 95.9445 112.4165 111.2255 114.754 114.3725 107.8518 91.4815 114.4176 114.9006 113.4423 114.0248 108.0605 89.0129 89.0191 89.0483 119.6505 120.3051 119.9586 91.4891 114.7918 114.5094 113.8523 113.6417 108.0483 121.2847 115.5197 121.9621 113.0301 124.409 120.7978 127.0693 120.8989 112.0307 106.092 111.8323 112.8768 109.5345 108.9194 107.5342 109.3519 111.6161 113.2807 108.1844 108.4594 105.755 116.6348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 7 7 2 2 21 21 1 1 -1 -2 180.9552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4192 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 26 22 22 22 28 28 28 29 29 29 24 30 31 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 24 24 24 24 24 24 24 24 24 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 32 32 27 27 27 27 27 27 27 27 27 32 32 32 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 22 23 22 23 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 24 25 24 25 26 32 26 32 27 28 29 27 28 29 27 27 30 31 32 30 31 32 30 31 32 23 23 23 77.9749 -79.8158 -0.8639 178.717 -41.5649 160.6444 -120.4036 59.1772 -162.1874 40.022 118.9739 -61.4453 0.987 118.2188 -115.9319 118.9278 -123.8405 2.0089 -116.2133 1.0185 126.8678 -79.4136 39.7502 160.7453 78.5932 -162.2429 -41.2478 -0.5451 118.6188 -120.3861 178.8422 -61.994 59.0011 77.9333 -41.9577 -163.0193 -80.1807 159.9284 38.8667 -1.0456 -120.9366 118.0018 179.9957 60.1047 -60.9569 121.2097 -119.1107 0.8761 0.5506 120.2301 -119.7831 -118.621 1.0585 121.0453 141.4406 -51.0112 -97.886 69.6622 21.1048 -171.3469 0.6215 117.7222 -116.4101 -117.3768 -0.276 125.5917 117.739 -125.1602 0.7075 -0.5489 -88.8579 87.7714 -118.5411 153.1499 -30.2208 117.4482 29.1392 -154.2314 1.1941 -115.4721 118.6467 119.2416 2.5754 -123.3059 -115.3433 127.9905 2.1092 -1.0497 87.2556 -89.3855 116.4625 -155.2321 28.1267 -119.257 -30.9516 152.4072 -0.868 -118.9107 116.8024 -89.168 152.7893 28.5023 87.4509 -30.5917 -154.8787 153.9811 -41.1101 -12.7601 152.1488 -12.6374 167.7765 154.8184 -24.7677 49.0206 -70.3512 168.2292 -116.4981 124.1301 2.7106 18.5054 -161.1383 66.6549 -173.6783 -54.4398 -172.4778 -52.8111 66.4275 -55.1204 64.5464 -176.2151 22.4305 -99.166 144.9837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.08622 0.00036 0.00211 0.00385 0.00429 0.00446 0.00452 0.00642 0.01386 0.01635 0.01652 0.01691 0.01745 0.01911 0.02356 0.02605 0.02652 0.02865 0.03345 0.03527 0.03563 0.04054 0.04119 0.04151 0.04349 0.04351 0.04429 0.04566 0.04776 0.04880 0.04912 0.05024 0.05064 0.05137 0.05191 0.05271 0.05893 0.06075 0.06188 0.06296 0.06443 0.06499 0.06901 0.07495 0.08339 0.08681 0.08726 0.09877 0.10134 0.10539 0.10779 0.11160 0.11889 0.13014 0.15266 0.20402 0.20449 0.20685 0.21687 0.21939 0.22294 0.22537 0.22910 0.25343 0.28261 0.28437 0.28779 0.29873 0.30699 0.33549 0.33611 0.33725 0.33829 0.33847 0.33915 0.33988 0.34023 0.34058 0.34097 0.34114 0.34175 0.34199 0.34242 0.34460 0.34943 0.36060 0.36468 0.40141 0.46636 0.50049 R8 R7 D23 D10 D27 1 0.67339 -0.35472 -0.11225 -0.11140 0.11120 D5 D39 D35 D22 D2 Angle between quadratic step and forces= 80.46 degrees. 1 2 0.00000328 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 R33 R34 R35 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.91974 2.92963 2.07978 2.07999 2.93240 2.91929 3.30332 4.06897 2.92355 2.07921 2.08035 2.88013 2.08017 2.08027 2.92597 2.08060 2.08102 2.87507 2.07970 2.08000 2.87400 2.07991 2.07990 2.56433 2.57081 2.85575 2.06634 2.06361 2.56202 2.90347 2.08546 2.07867 2.08688 2.07919 2.68814 1.67320 1.96263 1.94874 1.99790 2.00676 1.87196 2.08392 2.07560 1.45876 1.69950 2.05844 1.45786 1.66899 1.45795 1.68152 1.67205 1.96600 1.94780 1.99164 2.00763 1.87566 1.59961 2.00213 2.00248 1.98407 1.98292 1.88441 1.67455 1.96204 1.94125 2.00284 1.99618 1.88237 1.59665 1.99696 2.00539 1.97994 1.99011 1.88601 1.55357 1.55368 1.55419 2.08829 2.09972 2.09367 1.59679 2.00349 1.99857 1.98710 1.98342 1.88580 2.11682 2.01620 2.12864 1.97275 2.17135 2.10832 2.21778 2.11008 1.95530 1.85166 1.95184 1.97007 1.91174 1.90100 1.87683 1.90855 1.94807 1.97712 1.88817 1.89297 1.84577 2.03566 3.15826 3.14891 1.36092 -1.39305 -0.01508 3.11920 -0.72544 2.80377 -2.10144 1.03284 -2.83070 0.69852 2.07649 -1.07242 0.01723 2.06331 -2.02339 2.07568 -2.16142 0.03506 -2.02830 0.01778 2.21426 -1.38603 0.69377 2.80554 1.37171 -2.83167 -0.71991 -0.00951 2.07029 -2.10113 3.12138 -1.08200 1.02976 1.36019 -0.73230 -2.84522 -1.39942 2.79128 0.67835 -0.01825 -2.11074 2.05952 3.14152 1.04903 -1.06390 2.11551 -2.07887 0.01529 0.00961 2.09841 -2.09061 -2.07033 0.01847 2.11264 2.46860 -0.89031 -1.70843 1.21584 0.36835 -2.99057 0.01085 2.05464 -2.03174 -2.04861 -0.00482 2.19199 2.05493 -2.18446 0.01235 -0.00958 -1.55086 1.53190 -2.06893 2.67297 -0.52745 2.04986 0.50858 -2.69185 0.02084 -2.01537 2.07077 2.08116 0.04495 -2.15209 -2.01312 2.23386 0.03681 -0.01832 1.52290 -1.56007 2.03265 -2.70931 0.49090 -2.08143 -0.54021 2.66001 -0.01515 -2.07538 2.03859 -1.55627 2.66668 0.49746 1.52631 -0.53393 -2.70314 2.68748 -0.71751 -0.22270 2.65550 -0.22056 2.92825 2.70209 -0.43228 0.85557 -1.22786 2.93615 -2.03328 2.16648 0.04731 0.32298 -2.81239 1.16335 -3.03126 -0.95015 -3.01031 -0.92173 1.15938 -0.96203 1.12655 -3.07553 0.39149 -1.73077 2.53044 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.91974 2.92963 2.07978 2.07999 2.93240 2.91929 3.30332 4.06897 2.92355 2.07921 2.08035 2.88013 2.08017 2.08027 2.92597 2.08060 2.08102 2.87507 2.07970 2.08000 2.87400 2.07991 2.07990 2.56433 2.57081 2.85575 2.06634 2.06361 2.56202 2.90347 2.08546 2.07867 2.08688 2.07919 2.68814 1.67320 1.96263 1.94874 1.99790 2.00676 1.87196 2.08392 2.07560 1.45876 1.69950 2.05844 1.45786 1.66899 1.45795 1.68152 1.67205 1.96600 1.94780 1.99164 2.00763 1.87566 1.59961 2.00213 2.00248 1.98407 1.98293 1.88441 1.67455 1.96204 1.94125 2.00284 1.99618 1.88237 1.59665 1.99696 2.00539 1.97994 1.99011 1.88601 1.55357 1.55368 1.55419 2.08829 2.09972 2.09367 1.59679 2.00349 1.99857 1.98710 1.98342 1.88580 2.11682 2.01620 2.12864 1.97275 2.17135 2.10832 2.21778 2.11008 1.95530 1.85166 1.95184 1.97007 1.91174 1.90100 1.87683 1.90855 1.94807 1.97712 1.88817 1.89297 1.84577 2.03566 3.15826 3.14891 1.36092 -1.39305 -0.01508 3.11920 -0.72544 2.80378 -2.10144 1.03284 -2.83070 0.69852 2.07649 -1.07242 0.01722 2.06330 -2.02340 2.07568 -2.16143 0.03506 -2.02831 0.01777 2.21426 -1.38603 0.69377 2.80554 1.37171 -2.83167 -0.71991 -0.00951 2.07029 -2.10113 3.12139 -1.08200 1.02977 1.36020 -0.73230 -2.84522 -1.39941 2.79128 0.67836 -0.01825 -2.11074 2.05952 3.14152 1.04903 -1.06390 2.11551 -2.07888 0.01529 0.00961 2.09841 -2.09061 -2.07033 0.01847 2.11264 2.46860 -0.89032 -1.70844 1.21583 0.36834 -2.99057 0.01084 2.05464 -2.03174 -2.04861 -0.00482 2.19198 2.05493 -2.18446 0.01234 -0.00958 -1.55086 1.53190 -2.06893 2.67297 -0.52745 2.04986 0.50858 -2.69184 0.02084 -2.01537 2.07077 2.08115 0.04495 -2.15210 -2.01312 2.23385 0.03681 -0.01832 1.52290 -1.56007 2.03266 -2.70931 0.49091 -2.08142 -0.54021 2.66001 -0.01515 -2.07538 2.03859 -1.55627 2.66668 0.49746 1.52631 -0.53392 -2.70314 2.68748 -0.71750 -0.22270 2.65550 -0.22057 2.92825 2.70209 -0.43228 0.85557 -1.22786 2.93615 -2.03328 2.16648 0.04731 0.32298 -2.81239 1.16335 -3.03126 -0.95015 -3.01031 -0.92173 1.15938 -0.96203 1.12655 -3.07553 0.39149 -1.73077 2.53044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000015 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.027872e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 27 27 27 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 32 27 28 29 30 31 32 1.5451 1.5503 1.1006 1.1007 1.5518 1.5448 1.748 2.1532 1.5471 1.1003 1.1009 1.5241 1.1008 1.1008 1.5484 1.101 1.1012 1.5214 1.1005 1.1007 1.5209 1.1006 1.1006 1.357 1.3604 1.5112 1.0935 1.092 1.3558 1.5364 1.1036 1.1 1.1043 1.1003 1.4225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 27 27 28 24 24 24 30 30 31 23 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 32 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 32 32 27 28 29 28 29 29 30 31 32 31 32 32 27 95.8675 112.4506 111.6543 114.471 114.979 107.2553 119.4001 118.9234 83.5809 97.3742 117.9402 83.5289 95.6259 83.5343 96.3439 95.8014 112.6434 111.6007 114.1124 115.0285 107.4674 91.6512 114.7138 114.7337 113.679 113.6132 107.9685 95.9445 112.4165 111.2255 114.754 114.3725 107.8518 91.4815 114.4176 114.9006 113.4423 114.0248 108.0605 89.0129 89.0191 89.0483 119.6505 120.3051 119.9586 91.4891 114.7918 114.5094 113.8523 113.6417 108.0483 121.2847 115.5197 121.9621 113.0301 124.409 120.7978 127.0693 120.8989 112.0307 106.092 111.8323 112.8768 109.5345 108.9194 107.5342 109.3519 111.6161 113.2807 108.1844 108.4594 105.755 116.6348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 7 2 21 1 -1 180.9552 -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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 26 22 22 22 28 28 28 29 29 29 24 30 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 24 24 24 24 24 24 24 24 24 27 27 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 32 32 27 27 27 27 27 27 27 27 27 32 32 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 22 23 22 23 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 24 25 24 25 26 32 26 32 27 28 29 27 28 29 27 27 30 31 32 30 31 32 30 31 32 23 23 77.9749 -79.8158 -0.8639 178.717 -41.5649 160.6444 -120.4036 59.1772 -162.1874 40.022 118.9739 -61.4453 0.987 118.2188 -115.9319 118.9278 -123.8405 2.0089 -116.2133 1.0185 126.8678 -79.4136 39.7502 160.7453 78.5932 -162.2429 -41.2478 -0.5451 118.6188 -120.3861 178.8422 -61.994 59.0011 77.9333 -41.9577 -163.0193 -80.1807 159.9284 38.8667 -1.0456 -120.9366 118.0018 179.9957 60.1047 -60.9569 121.2097 -119.1107 0.8761 0.5506 120.2301 -119.7831 -118.621 1.0585 121.0453 141.4406 -51.0112 -97.886 69.6622 21.1048 -171.3469 0.6215 117.7222 -116.4101 -117.3768 -0.276 125.5917 117.739 -125.1602 0.7075 -0.5489 -88.8579 87.7714 -118.5411 153.1499 -30.2208 117.4482 29.1392 -154.2314 1.1941 -115.4721 118.6467 119.2416 2.5754 -123.3059 -115.3433 127.9905 2.1092 -1.0497 87.2556 -89.3855 116.4625 -155.2321 28.1267 -119.257 -30.9516 152.4072 -0.868 -118.9107 116.8024 -89.168 152.7893 28.5023 87.4509 -30.5917 -154.8787 153.9811 -41.1101 -12.7601 152.1488 -12.6374 167.7765 154.8184 -24.7677 49.0206 -70.3512 168.2292 -116.4981 124.1301 2.7106 18.5054 -161.1383 66.6549 -173.6783 -54.4398 -172.4778 -52.8111 66.4275 -55.1204 64.5464 -176.2151 22.4305 -99.166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 300 A 286 A 286 476 300 52 52 919.4982434485 32 32 32 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 -0.0269117703 0.000000 1.545059 0.000000 2.673783 1.551760 0.000000 3.082833 2.299290 1.547077 0.000000 2.661280 1.544820 2.653457 3.052068 0.000000 3.056823 2.297678 3.073560 2.632840 1.548359 0.000000 2.199764 1.748044 2.202772 1.524098 2.198625 1.521421 0.000000 1.550294 2.297902 3.068386 2.641052 3.078147 2.634141 1.520857 0.000000 1.100571 2.212966 2.870842 3.475243 3.579895 4.060710 2.995514 2.242366 0.000000 1.100685 2.203133 3.587191 4.070337 2.835022 3.413336 2.977993 2.248574 1.772407 0.000000 2.866200 2.221080 1.100269 2.234912 3.580354 4.067418 2.983311 3.436083 2.624747 3.822218 0.000000 3.582601 2.208541 1.100874 2.246433 2.827834 3.451971 2.993453 4.065339 3.812030 4.353366 1.774730 0.000000 3.456462 3.082707 2.242579 1.100781 4.051585 3.540489 2.209561 2.815214 3.603046 4.523752 2.456796 3.042970 0.000000 4.070087 3.072674 2.242858 1.100831 3.399786 2.796750 2.208801 3.548701 4.544533 4.981122 3.035563 2.473444 1.780786 0.000000 2.858701 2.212664 3.575177 4.059898 1.101008 2.244388 2.999292 3.476332 3.803727 2.590216 4.367705 3.772106 4.992612 4.477909 0.000000 3.574653 2.197949 2.806014 3.389233 1.101231 2.239956 2.965762 4.059922 4.353400 3.793482 3.770738 2.533904 4.466046 3.481608 1.779973 0.000000 3.394367 3.060928 4.059799 3.544595 2.239958 1.100532 2.204112 2.792936 4.470767 3.494875 4.979527 4.518513 4.306590 3.749803 2.464730 3.047679 0.000000 4.059299 3.089514 3.451839 2.810469 2.245901 1.100689 2.211293 3.541539 4.996283 4.491576 4.519027 3.588143 3.745988 2.525423 3.034385 2.466520 1.781507 0.000000 2.246287 3.085589 4.066981 3.546955 3.456648 2.809946 2.208666 1.100638 3.034169 2.476684 4.513363 4.993577 3.750141 4.307252 3.611597 4.519975 2.519872 3.742604 0.000000 2.242882 3.065600 3.413946 2.806451 4.063823 3.545411 2.206114 1.100638 2.463030 3.050674 3.523325 4.488771 2.532960 3.754818 4.543217 4.966866 3.747086 4.307038 1.781416 0.000000 2.806690 2.153208 2.774775 4.152003 2.785294 4.161543 3.901093 4.176471 2.897239 2.912078 2.891355 2.842700 4.848457 4.826326 2.880247 2.873874 4.835304 4.857425 4.879292 4.846553 0.000000 3.976433 3.084205 3.644339 4.993089 3.090674 4.617185 4.745867 5.247580 4.220923 3.917909 3.942117 3.332941 5.833777 5.447328 3.026177 2.773367 5.277814 5.147053 5.845303 6.025476 1.356986 0.000000 3.180807 3.001834 3.306742 4.728100 4.007447 5.235350 4.654319 4.636388 2.770754 3.347918 2.936626 3.518441 5.173664 5.533948 4.109013 4.178401 5.891651 5.975771 5.421640 5.066510 1.360414 2.376257 0.000000 5.195015 4.395707 4.645655 6.122367 4.573625 6.077402 6.091780 6.550829 5.195036 5.157872 4.686218 4.196549 6.871158 6.556378 4.529075 4.148139 6.780106 6.543868 7.220294 7.218927 2.393668 1.511200 2.693561 0.000000 4.294192 3.356380 4.140424 5.286402 2.834905 4.361191 4.834721 5.422494 4.771107 4.084098 4.659375 3.805081 6.232685 5.627039 2.546215 2.428948 4.899547 4.835312 5.857038 6.328989 2.171189 1.093461 3.354166 2.274096 0.000000 3.070619 3.148261 3.178837 4.480638 4.449542 5.443233 4.569143 4.391554 2.341231 3.474301 2.497457 3.607823 4.699776 5.382154 4.697783 4.736902 6.115958 6.191202 5.272433 4.589030 2.198683 3.375107 1.092018 3.686820 4.334749 0.000000 5.237242 4.871597 5.262371 6.755730 5.323707 6.804447 6.618792 6.738837 5.007403 5.065728 5.062333 5.084615 7.357075 7.383076 5.132557 5.175802 7.400816 7.450351 7.377674 7.317447 2.722434 2.435480 2.364480 1.536449 3.245537 3.294312 0.000000 5.523448 4.598192 4.470253 5.976732 4.936400 6.341972 6.221058 6.794812 5.425754 5.691630 4.400973 3.880710 6.661499 6.340045 5.120089 4.410905 7.170235 6.699497 7.583329 7.353819 2.786279 2.177623 2.898585 1.103579 3.028054 3.682160 2.170827 0.000000 6.098231 5.246363 5.559777 6.982199 5.160804 6.682802 6.895120 7.423359 6.192404 5.961608 5.702820 5.011665 7.800424 7.319316 5.005897 4.614119 7.334105 7.075179 8.017583 8.162132 3.341276 2.187721 3.758756 1.099983 2.500209 4.774753 2.160232 1.777441 0.000000 5.373337 5.162668 5.833491 7.246842 5.435037 6.931394 6.883707 6.891867 5.249831 4.974804 5.739553 5.736667 7.892091 7.899759 5.020336 5.381946 7.382807 7.647170 7.385082 7.557316 3.096808 2.717197 2.938469 2.169035 3.230605 3.908874 1.104329 3.078197 2.455946 0.000000 6.225203 5.865932 6.094926 7.621790 6.371064 7.844266 7.605547 7.725774 5.889016 6.096147 5.783149 5.853197 8.167554 8.229162 6.219661 6.158431 8.476096 8.452007 8.404896 8.235027 3.731940 3.417535 3.180634 2.194709 4.216709 3.935991 1.100258 2.486285 2.548903 1.785633 0.000000 4.385477 4.295771 4.620098 6.073122 5.124597 6.458689 5.979781 5.894560 3.921420 4.339485 4.203710 4.695603 6.507734 6.846567 5.049733 5.198922 7.059652 7.198036 6.604129 6.320951 2.362859 2.819036 1.355762 2.472213 3.784472 2.035015 1.422501 2.791346 3.395913 2.058605 2.020894 0.000000 C13H18O 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 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1878,-1.2309,-.9429;-.9868,.0098,-.0443;-1.0842,-.1419,1.4969;-2.6301,-.1456,1.5563;-1.2089,1.414,-.6488;-2.7556,1.3698,-.593;-2.7326,-.0128,.0415;-2.7345,-1.2527,-.8393;-.6912,-2.1266,-.5399;-.7921,-1.0665,-1.9567;-.6181,-1.0695,1.8615;-.6001,.6982,2.0183;-3.0733,-1.0733,1.9497;-3.072,.7008,2.1041;-.7866,1.5068,-1.6614;-.7536,2.1953,-.0203;-3.2472,1.3917,-1.5774;-3.2189,2.1444,.0371;-3.263,-1.1187,-1.7954;-3.1464,-2.1452,-.3441;1.1647,.0575,-.1162;1.8416,1.2314,-.1868;1.7871,-1.1161,.1773;3.2388,1.1435,.3824;1.5419,2.0812,-.8062;1.3376,-2.0062,.6225;3.8792,-.1011,-.2512;3.2284,1.0346,1.4806;3.8545,2.0228,.1423;4.0117,.0669,-1.3346;4.8655,-.3166,.186;3.1096,-1.2836,-.0697; 1.5630587 0.4123903 0.3871577 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -580.599188715789 -580.599188716 1 0.4733 5.740000731016e+02 -3.184289454139e+03 1.110218860643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221037690 LenY= 3220947249 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. 0.4733 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 2.61D+02 9.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 3.20D+01 7.83D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 9.88D-01 2.14D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 1.87D-02 1.95D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 2.29D-04 1.58D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 2.76D-06 1.56D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 2.33D-08 1.27D-05. 51 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 1.97D-10 1.21D-06. 10 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 1.64D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.30D-14 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.79D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.68 Bohr**3. 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -580.5991887 0.473316 0. 0.092941 2.574E-9 1.112E-6 0.278456 0.2914185 -580.3077703 -580.3068261 -580.3605905 1.5506188,-0.9918036,-0.5588152,3.4465474,0.0625723,-1.1463285 C01 [X(C13H18O1)] -0.1391548 0.3459879 0.067251 0.3788774 -0.032177 -0.0249835 -0.1751037 0.063862 0.0686802 -0.136482 0.0543648 0.0552912 -3.2743828 -0.0449849 -0.0602682 -0.0390573 -0.0785809 0.0031561 0.1393712 0.0374255 -0.0964981 0.4174727 0.025089 0.0266253 0.0075738 0.0115618 -0.0129437 0.1788402 -0.029076 0.1388075 0.1934886 -0.0012991 -0.0732972 -0.0010521 0.0679228 -0.0041362 -0.2130784 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