Gaussian 16 GINC-N7072 ZW519 H-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 40 40 214 (5D, 7F) def2SVP 63 63 63 63 63 63 63 63 63 63 C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 136.1064 0 1 AuxInfo=1/0/N:1;2;3;4;7;13;14;15;16;17;12;5;6;8;9;10;11;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0H0H0H0H0O0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4748,.0843,-.2964;1.1497,1.2484,-.3147;1.0167,-1.101,.0542;2.4642,1.1287,.4241;.9457,2.0749,-1.002;.4934,-1.9653,.4709;3.1601,-.1267,-.1361;2.3152,1.0159,1.5119;3.1262,1.9936,.2688;3.4553,.0552,-1.1832;4.064,-.3805,.4384;2.3419,-1.298,-.1062;-1.5189,.0051,-.1204;-2.4577,-1.0328,-.685;-2.4012,1.1778,-.4603;-2.0251,-.1309,1.3059;-3.0974,.0081,.2348;-2.3693,-2.0553,-.3021;-2.6907,-.9725,-1.753;-2.6365,1.3435,-1.5166;-2.2508,2.0954,.1189;-1.9237,-1.1083,1.7885;-1.8551,.7217,1.9716; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9632395.1.houk_pod_smp.q/Gau-5427.inp" -scrdir="/work/9632395.1.houk_pod_smp.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 H-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 12 12 12 12 1 1 12 1 1 1 1 16 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 4 7 7 7 13 13 13 13 14 14 14 15 15 15 16 16 16 2 3 13 4 5 6 12 7 8 9 10 11 12 14 15 16 17 17 18 19 17 20 21 17 22 23 1.3457 1.3496 2.003 1.5126 1.0941 1.0929 1.3493 1.5408 1.1037 1.1002 1.103 1.1007 1.429 1.5091 1.5064 1.5196 1.6179 1.5293 1.0954 1.0948 1.5284 1.0948 1.0954 1.5219 1.0948 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 4 4 4 10 10 11 3 1 1 1 14 14 15 13 13 17 17 18 13 13 17 17 20 13 13 17 17 22 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 12 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 3 13 13 4 5 5 6 12 12 7 8 9 8 9 9 10 11 12 11 12 12 7 14 15 16 15 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 16 16 124.1865 122.3162 110.0052 111.1457 124.6445 121.9129 126.9625 119.449 113.5884 106.2199 111.8475 113.0615 109.6354 108.5098 107.502 109.3704 111.654 113.681 108.2807 107.9564 105.6769 116.4322 127.845 122.167 114.6815 94.9728 94.7238 94.9502 117.4554 117.3521 117.3141 117.3984 114.1805 117.4716 116.8973 117.1732 117.5918 114.3873 117.5683 116.696 117.2029 117.7886 114.3725 93.2635 93.8069 93.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 1 1 13 13 17 17 21 21 -1 -2 177.1831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.9098 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 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 1 1 5 5 5 1 6 2 2 2 8 8 8 9 9 9 4 10 11 1 1 15 15 16 16 1 1 14 14 16 16 1 1 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 12 12 7 7 7 7 7 7 7 7 7 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 4 5 4 5 6 12 6 12 14 15 16 14 15 16 7 8 9 7 8 9 7 7 10 11 12 10 11 12 10 11 12 3 3 3 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 23 15 16 15 16 14 16 14 16 14 15 14 15 -14.194 148.7884 142.5919 -54.4257 153.506 -26.5844 -5.7308 174.1788 149.3058 21.1125 -92.5417 -50.998 -179.1914 67.1544 50.1271 -69.4553 169.0213 -113.3949 127.0226 5.4993 23.6527 -156.4262 68.1774 -171.9997 -52.5551 -170.8064 -50.9835 68.4611 -53.6661 66.1568 -174.3986 16.9448 -104.5786 139.7363 65.0548 -76.9888 -156.8428 61.1136 -61.4433 156.5132 80.6186 -61.1557 -60.848 157.3778 -156.0408 62.1849 -74.776 66.8155 60.9073 -157.5012 156.3276 -62.0809 156.0207 61.8263 -62.0786 -156.273 62.2609 156.3099 -155.37 -61.321 -62.3601 -155.9032 154.9524 61.4094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 225 A 214 A 359 225 585.6668824715 23 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 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05160 0.00021 0.00369 0.00441 0.00567 0.00677 0.00781 0.01457 0.01686 0.02481 0.02656 0.02782 0.02790 0.03051 0.03102 0.03118 0.03693 0.03835 0.03875 0.04112 0.04330 0.04748 0.05342 0.05454 0.05757 0.05778 0.06314 0.06870 0.07512 0.08244 0.09848 0.10431 0.10563 0.11115 0.11918 0.13577 0.13946 0.14054 0.15606 0.15722 0.20580 0.22491 0.25035 0.27499 0.27705 0.28132 0.30202 0.30499 0.33600 0.33742 0.34454 0.34876 0.35675 0.35800 0.35839 0.35844 0.35921 0.35958 0.36023 0.36431 0.41094 0.49549 0.51637 8.043565813e-14 0.00000000e+00 Linear search 1 2 0.00012187 0.00000001 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 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 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 2.54702 2.55553 4.14484 2.86115 2.06746 2.06486 2.55183 2.90907 2.08520 2.07903 2.08514 2.07890 2.69886 2.84841 2.84308 2.85716 3.02296 2.88403 2.06918 2.06825 2.88525 2.06838 2.06893 2.87688 2.06866 2.06860 2.16338 2.14983 1.88140 1.94763 2.17769 2.12570 2.21562 2.09044 1.97712 1.85198 1.95146 1.97224 1.91608 1.89511 1.87624 1.90864 1.94692 1.98610 1.88983 1.88530 1.84338 2.03054 2.19566 2.12771 2.02331 1.66752 1.66385 1.66647 2.05217 2.04912 2.04664 2.05006 1.99566 2.05092 2.04605 2.04678 2.04945 1.99829 2.05232 2.04339 2.04697 2.05312 1.99715 1.63805 1.64288 1.64298 3.10918 3.24611 -0.22869 2.64590 2.41885 -0.98975 2.68611 -0.45989 -0.02550 3.11168 2.70115 0.50007 -1.51282 -0.86631 -3.06739 1.20290 0.85936 -1.22932 2.93417 -2.02440 2.17010 0.05041 0.37970 -2.76572 1.18023 -3.01299 -0.92954 -2.99131 -0.90133 1.18211 -0.94468 1.14529 -3.05445 0.33300 -1.78978 2.47434 1.16686 -1.32240 -2.73485 1.05908 -1.05841 2.73552 1.36718 -1.12047 -1.05587 2.73966 -2.72994 1.06559 -1.28859 1.19497 1.05571 -2.74392 2.73310 -1.06653 2.72449 1.07628 -1.07643 -2.72465 1.07846 2.72658 -2.71820 -1.07008 -1.07939 -2.72302 2.71354 1.06991 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 2.54702 2.55553 4.14484 2.86115 2.06746 2.06486 2.55183 2.90907 2.08520 2.07903 2.08514 2.07890 2.69886 2.84842 2.84308 2.85716 3.02296 2.88403 2.06918 2.06825 2.88525 2.06838 2.06893 2.87688 2.06866 2.06860 2.16338 2.14983 1.88140 1.94763 2.17769 2.12570 2.21562 2.09044 1.97712 1.85198 1.95146 1.97224 1.91608 1.89511 1.87624 1.90864 1.94692 1.98610 1.88983 1.88530 1.84338 2.03054 2.19564 2.12771 2.02332 1.66752 1.66385 1.66647 2.05217 2.04912 2.04664 2.05006 1.99566 2.05092 2.04605 2.04678 2.04945 1.99829 2.05232 2.04338 2.04698 2.05312 1.99715 1.63805 1.64288 1.64298 3.10919 3.24609 -0.22869 2.64590 2.41884 -0.98975 2.68612 -0.45989 -0.02550 3.11168 2.70135 0.50029 -1.51262 -0.86612 -3.06718 1.20310 0.85936 -1.22932 2.93417 -2.02439 2.17010 0.05041 0.37970 -2.76573 1.18022 -3.01299 -0.92954 -2.99131 -0.90134 1.18211 -0.94468 1.14529 -3.05445 0.33300 -1.78978 2.47434 1.16687 -1.32238 -2.73485 1.05908 -1.05841 2.73552 1.36716 -1.12050 -1.05587 2.73966 -2.72994 1.06559 -1.28858 1.19498 1.05571 -2.74392 2.73310 -1.06653 2.72449 1.07628 -1.07643 -2.72464 1.07846 2.72658 -2.71820 -1.07008 -1.07939 -2.72302 2.71354 1.06991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000456 0.000122 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -2.764938e-11 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 4 4 4 7 7 7 13 13 13 13 14 14 14 15 15 15 16 16 16 2 3 13 4 5 6 12 7 8 9 10 11 12 14 15 16 17 17 18 19 17 20 21 17 22 23 1.3478 1.3523 2.1934 1.5141 1.0941 1.0927 1.3504 1.5394 1.1034 1.1002 1.1034 1.1001 1.4282 1.5073 1.5045 1.5119 1.5997 1.5262 1.095 1.0945 1.5268 1.0945 1.0948 1.5224 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 4 4 4 10 10 11 3 1 1 1 14 14 15 13 13 17 17 18 13 13 17 17 20 13 13 17 17 22 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 12 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 3 13 13 4 5 5 6 12 12 7 8 9 8 9 9 10 11 12 11 12 12 7 14 15 16 15 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 16 16 123.9527 123.1762 107.7964 111.5908 124.7724 121.7937 126.9456 119.7735 113.2805 106.1107 111.8102 113.0008 109.7834 108.582 107.5004 109.357 111.5501 113.795 108.2792 108.0199 105.6179 116.3413 125.8021 121.9089 115.9269 95.5416 95.3313 95.4816 117.5805 117.4059 117.2641 117.4598 114.3428 117.5092 117.2302 117.2718 117.425 114.4938 117.5893 117.0774 117.283 117.635 114.4283 93.8532 94.1303 94.136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 1 13 17 21 -1 178.1427 -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 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 1 1 5 5 5 1 6 2 2 2 8 8 8 9 9 9 4 10 11 1 1 15 15 16 16 1 1 14 14 16 16 1 1 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 12 12 7 7 7 7 7 7 7 7 7 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 4 5 4 5 6 12 6 12 14 15 16 14 15 16 7 8 9 7 8 9 7 7 10 11 12 10 11 12 10 11 12 3 3 3 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 23 15 16 15 16 14 16 14 16 14 15 14 -13.1029 151.599 138.5899 -56.7082 153.903 -26.3496 -1.4612 178.2861 154.7646 28.652 -86.6782 -49.6361 -175.7487 68.9211 49.2378 -70.4351 168.1157 -115.9894 124.3376 2.8884 21.7555 -158.4643 67.6219 -172.6314 -53.2589 -171.3893 -51.6427 67.7299 -54.1264 65.6203 -175.0072 19.0793 -102.5467 141.7693 66.8559 -75.7678 -156.6955 60.6809 -60.6426 156.7337 78.3339 -64.1983 -60.4968 156.971 -156.414 61.0538 -73.8308 68.4666 60.4878 -157.2148 156.595 -61.1076 156.1019 61.6662 -61.675 -156.1107 61.7913 156.2217 -155.7414 -61.3111 -61.8444 -156.0177 155.4745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0138116516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 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1.522377 0.000000 3.690779 4.960212 3.624100 5.932062 5.507494 2.986829 5.964766 5.939531 6.959120 6.392902 6.775664 4.872807 2.235902 1.094965 3.243084 2.533497 2.249255 0.000000 3.756363 4.829084 4.178412 6.114705 5.023215 3.968097 6.254473 6.391091 6.997402 6.412768 7.235477 5.395000 2.233509 1.094470 2.532093 3.244549 2.251112 1.839774 0.000000 3.704486 4.188240 4.751072 5.665857 3.953114 4.979042 6.314372 5.984311 6.302942 6.427105 7.362011 5.938435 2.232205 2.530887 1.094540 3.244590 2.249589 3.625561 2.336413 0.000000 3.585033 3.765004 4.710397 5.060317 3.614466 5.002037 6.064449 5.114347 5.636270 6.406265 7.003098 5.884899 2.229245 3.242467 1.094831 2.533098 2.251585 4.177691 3.626557 1.841282 0.000000 3.554509 4.525078 3.574216 5.208353 5.218089 3.052040 5.644754 4.814873 6.207775 6.384920 6.292945 4.808285 2.239954 2.533838 3.244705 1.094690 2.245842 2.339160 3.628018 4.178969 3.627447 0.000000 3.499424 3.977553 4.087507 4.777720 4.422642 4.045045 5.683292 4.369590 5.577230 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 0.6085 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6897 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130409. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.18D+02 7.87D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 3.51D+01 9.55D-01. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.31D+00 1.82D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 2.77D-02 2.52D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 3.77D-04 2.33D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.15D-06 2.01D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.44D-08 2.07D-05. 42 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.39D-10 1.28D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.73D-12 1.30D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.42D-14 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 535 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.228 6.151 104.727 -0.432 -4.511 83.901 177.789 3.689 126.293 -3.232 -7.346 99.611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H C H H H H O C C C C C H H H H H H 13 13 13 13 1 1 13 1 1 1 1 17 13 13 13 13 13 1 1 1 1 1 1 0.31579 -0.10271 -0.07040 0.03805 0.00843 0.00663 -0.04078 -0.00583 0.00057 -0.00158 -0.00435 -0.02563 -0.00032 0.00529 0.00525 0.00435 0.21737 -0.00009 -0.00025 -0.00042 -0.00031 -0.00046 -0.00038 177.50302 -57.73021 -39.57123 21.38526 18.84778 14.81883 -22.92447 -13.02335 1.28078 -3.53505 -9.71461 7.76789 -0.17766 2.97134 2.95304 2.44620 122.17998 -0.21159 -0.56681 -0.93228 -0.68582 -1.02646 -0.84941 63.33749 -20.59957 -14.12000 7.63079 6.72536 5.28773 -8.18002 -4.64705 0.45702 -1.26140 -3.46641 2.77178 -0.06339 1.06025 1.05372 0.87287 43.59685 -0.07550 -0.20225 -0.33266 -0.24472 -0.36627 -0.30309 59.20864 -19.25672 -13.19954 7.13336 6.28694 4.94303 -7.64678 -4.34412 0.42722 -1.17917 -3.24044 2.59109 -0.05926 0.99113 0.98503 0.81597 40.75485 -0.07058 -0.18907 -0.31098 -0.22877 -0.34239 -0.28333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.285546 0.026570 0.184541 0.013857 0.019279 0.012533 -0.003292 0.000929 -0.003961 -0.000133 -0.003289 0.225718 -0.156288 0.035771 0.054355 0.060313 0.476649 -0.002852 -0.003685 -0.003772 -0.003092 -0.001252 -0.000638 -0.287604 0.174738 0.177364 -0.010616 -0.006405 -0.008516 -0.011815 -0.001026 0.002373 0.001282 0.001962 0.173338 0.083708 -0.019284 -0.026934 -0.036958 -0.254390 0.006972 -0.003463 -0.002711 0.007091 0.001750 -0.001402 0.002058 -0.201308 -0.361905 -0.003241 -0.012874 -0.004017 0.015107 0.000097 0.001588 -0.001149 0.001327 -0.399055 0.072580 -0.016487 -0.027421 -0.023355 -0.222259 -0.004120 0.007148 0.006483 -0.003999 -0.000499 0.002039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.010491 0.172684 -0.045577 -0.001864 0.022175 -0.025065 0.013471 0.001132 -0.001116 0.000787 -0.000650 -0.054554 -0.001144 -0.005333 0.003229 0.002780 0.002166 -0.005640 -0.000470 0.000955 0.005602 -0.005441 0.003887 0.053406 0.322992 -0.120845 0.013533 0.002714 0.006704 0.006249 -0.004220 -0.002139 0.004445 -0.002313 -0.067401 0.055344 -0.020175 -0.021789 -0.016409 -0.154316 -0.000606 -0.003733 -0.003542 0.000480 0.004521 0.005456 0.045867 -0.205559 -0.182402 -0.001460 0.020463 0.006299 0.000040 -0.000301 -0.002180 -0.000188 -0.000364 -0.053193 0.000510 0.006245 -0.004853 -0.002283 0.000062 0.001145 0.003546 -0.005379 0.002002 -0.005490 0.005375 0.0324 0.9869 -0.158 -0.1757 0.1613 0.9711 0.9839 -0.0037 0.1786 -0.2953 0.0 0.2953 -39.625 0.002 39.624 -14.139 0.001 14.139 -13.218 0.001 13.217 1 C 13 -0.5483 0.3546 0.7574 0.5829 -0.4875 0.6501 0.5997 0.7979 0.0606 -0.5313 0.2424 0.2889 -71.3 32.528 38.772 -25.442 11.607 13.835 -23.783 10.85 12.933 2 C 13 0.2008 0.2894 0.9359 0.9324 0.2365 -0.2732 -0.3004 0.9276 -0.2223 -0.4442 0.2084 0.2358 -59.612 27.964 31.648 -21.271 9.978 11.293 -19.884 9.328 10.557 3 C 13 -0.2742 0.7446 0.6086 0.4032 0.6636 -0.6302 0.8731 -0.0726 0.4821 -0.0111 -0.0104 0.0215 -1.493 -1.391 2.883 -0.533 -0.496 1.029 -0.498 -0.464 0.962 4 C 13 -0.2615 0.7056 -0.6586 -0.5565 0.4473 0.7002 0.7886 0.5496 0.2757 -0.0337 -0.002 0.0357 -17.992 -1.046 19.038 -6.42 -0.373 6.793 -6.001 -0.349 6.35 5 H 1 0.53 0.7747 -0.3449 0.1366 0.3234 0.9363 0.8369 -0.5434 0.0656 -0.0285 -9.0E-4 0.0293 -15.189 -0.461 15.65 -5.42 -0.164 5.584 -5.066 -0.154 5.22 6 H 1 -0.6022 0.792 0.1004 0.7011 0.5848 -0.4079 0.3818 0.1752 0.9075 -0.0221 0.0043 0.0177 -2.959 0.578 2.381 -1.056 0.206 0.85 -0.987 0.193 0.794 7 C 13 0.6759 -0.1962 0.7104 0.0054 0.9652 0.2615 0.737 0.1729 -0.6535 -0.0038 -0.0011 0.0049 -2.046 -0.588 2.634 -0.73 -0.21 0.94 -0.683 -0.196 0.879 8 H 1 0.8998 0.2399 0.3645 -0.4301 0.6289 0.6477 0.0739 0.7396 -0.669 -0.0051 9.0E-4 0.0042 -2.735 0.476 2.259 -0.976 0.17 0.806 -0.912 0.159 0.753 9 H 1 -0.6662 0.1025 0.7387 -0.0638 0.979 -0.1934 0.7431 0.176 0.6456 -0.0052 0.0013 0.0039 -2.765 0.676 2.089 -0.987 0.241 0.745 -0.922 0.226 0.697 10 H 1 0.9168 0.1168 0.382 -0.2222 0.9438 0.2446 -0.332 -0.3091 0.8912 -0.0043 0.002 0.0023 -2.313 1.078 1.235 -0.825 0.385 0.441 -0.772 0.36 0.412 11 H 1 0.113 0.1003 0.9885 0.4947 0.8571 -0.1436 0.8617 -0.5053 -0.0472 -0.4122 0.1508 0.2614 29.824 -10.909 -18.915 10.642 -3.893 -6.749 9.948 -3.639 -6.309 12 O 17 0.9747 0.0049 -0.2233 -0.0384 0.9885 -0.1462 0.2201 0.1511 0.9637 -0.169 0.0837 0.0853 -22.675 11.229 11.446 -8.091 4.007 4.084 -7.563 3.745 3.818 13 C 13 0.2127 -0.5593 0.8012 0.2732 0.8213 0.5008 0.9382 -0.1123 -0.3275 -0.0262 -0.0173 0.0435 -3.516 -2.315 5.831 -1.255 -0.826 2.081 -1.173 -0.772 1.945 14 C 13 0.196 0.4528 0.8698 -0.1537 0.8902 -0.4288 0.9685 0.0496 -0.2441 -0.0349 -0.0252 0.06 -4.678 -3.375 8.053 -1.669 -1.204 2.874 -1.56 -1.126 2.686 15 C 13 -0.0013 0.9872 0.1598 0.1889 -0.1567 0.9694 0.982 0.0314 -0.1863 -0.0373 -0.0262 0.0635 -5.01 -3.514 8.523 -1.788 -1.254 3.041 -1.671 -1.172 2.843 16 C 13 0.1731 -0.5559 0.813 0.1125 0.8313 0.5444 0.9785 0.0028 -0.2064 -0.2552 -0.2541 0.5092 -34.239 -34.092 68.331 -12.217 -12.165 24.382 -11.421 -11.372 22.793 17 C 13 0.9106 0.4083 0.0644 -0.0202 -0.1117 0.9935 -0.4129 0.906 0.0934 -0.0054 -0.0042 0.0097 -2.894 -2.26 5.154 -1.033 -0.807 1.839 -0.965 -0.754 1.719 18 H 1 0.736 -0.5594 0.3813 0.6184 0.7847 -0.0425 -0.2754 0.267 0.9235 -0.0053 -0.004 0.0093 -2.808 -2.147 4.955 -1.002 -0.766 1.768 -0.936 -0.716 1.653 19 H 1 0.5474 0.693 0.4691 0.7968 -0.603 -0.039 -0.2558 -0.3951 0.8823 -0.0056 -0.0043 0.0099 -2.987 -2.306 5.292 -1.066 -0.823 1.888 -0.996 -0.769 1.765 20 H 1 0.8698 -0.422 0.2558 -0.2929 -0.0242 0.9558 0.3972 0.9063 0.1446 -0.0057 -0.0042 0.0099 -3.025 -2.239 5.264 -1.079 -0.799 1.878 -1.009 -0.747 1.756 21 H 1 0.8524 0.3348 -0.4017 0.0842 0.6703 0.7373 -0.516 0.6623 -0.5432 -0.0055 -0.005 0.0105 -2.945 -2.653 5.598 -1.051 -0.947 1.997 -0.982 -0.885 1.867 22 H 1 3.97033454e-01 3.15096018e-01 9.45520974e-02 1.86227935e+02 6.15082506e+00 1.04726959e+02 -4.32151767e-01 -4.51140278e+00 8.39007195e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 1 1 6 1 1 1 1 8 6 6 6 6 6 1 1 1 1 1 1 -0.038544964 -0.006759447 0.002333580 0.010840442 0.011556394 -0.001061608 0.005864552 -0.007304968 0.000376095 0.002843202 -0.001237293 -0.005726816 -0.002052588 0.001561814 0.002997554 -0.000322699 -0.000459283 -0.002620170 0.000698909 -0.000324019 0.000460736 -0.000946141 0.000093021 -0.000282916 0.000110874 -0.000183697 0.000030776 0.000116499 0.000123934 -0.000138512 0.000211253 0.000243434 -0.000183446 0.002642981 0.000371647 0.006045465 0.038462805 0.001536310 -0.005218840 -0.000078651 0.000369111 0.000745362 -0.001073939 -0.000244452 0.001143189 -0.001615657 0.000680682 -0.001887723 -0.017154903 0.000162138 0.003102391 -0.000050130 0.000067228 0.000128995 0.000020812 0.000111950 -0.000010605 0.000141119 -0.000100883 -0.000068636 -0.000224170 -0.000133656 0.000073402 0.000246910 -0.000168481 -0.000150597 -0.000136519 0.000038518 -0.000087674 0.038544964 0.007431745 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3948 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.28D+02 8.17D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.13D+01 1.14D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.49D+00 2.29D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.08D-02 4.35D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 4.12D-04 3.00D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.26D-06 1.86D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-08 2.48D-05. 41 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.51D-10 1.41D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.81D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.42D-14 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 534 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3148 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.29D+02 8.32D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.27D+01 1.27D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.50D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.07D-02 4.81D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 4.16D-04 3.22D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.21D-06 1.76D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.53D-08 2.19D-05. 41 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.58D-10 1.61D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.92D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.51D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 534 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3063 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.29D+02 8.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.29D+01 1.27D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.50D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.06D-02 4.81D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 4.17D-04 3.22D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.22D-06 1.73D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-08 2.06D-05. 40 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.61D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.94D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.54D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 533 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3063 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.30D+02 8.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.29D+01 1.27D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.50D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.06D-02 4.81D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 4.17D-04 3.22D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.21D-06 1.79D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-08 2.08D-05. 41 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.60D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.94D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.53D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 534 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3064 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.30D+02 8.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.29D+01 1.27D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.50D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.06D-02 4.81D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 4.17D-04 3.22D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.22D-06 1.75D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-08 2.07D-05. 40 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.60D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.94D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.53D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 533 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3064 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.30D+02 8.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.29D+01 1.27D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.50D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.06D-02 4.81D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 4.17D-04 3.22D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.22D-06 1.78D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-08 2.08D-05. 40 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.60D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.94D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.53D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 533 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3064 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.30D+02 8.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.29D+01 1.27D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.50D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.06D-02 4.81D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 4.17D-04 3.22D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.22D-06 1.77D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-08 2.08D-05. 40 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.60D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.94D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.53D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 533 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -462.565483165486 -462.638993854778 -0.073510689292 -462.732264490561 -0.093270635783 -462.749160497432 -0.016896006871 -462.752067510737 -0.002907013305 -462.754125595525 -0.002058084788 -462.754751677357 -0.000626081832 -462.755071571200 -0.000319893844 -462.755292432912 -0.000220861712 -462.755467354407 -0.000174921495 -462.755589912838 -0.000122558431 -462.755620349582 -0.000030436744 -462.755635426025 -0.000015076443 -462.755640718985 -0.000005292960 -462.755641393228 -0.000000674243 -462.755641497487 -0.000000104259 -462.755641505094 -0.000000007608 -462.755641506155 -0.000000001061 -462.755641506293 -0.000000000137 -462.755641506322 -0.000000000030 -462.755641506318 0.000000000004 -462.755641506 21 0.3064 4.578059479184e+02 -2.228863162031e+03 7.302812568566e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118402 LenY= 3221067336 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. 0.3064 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.30D+02 8.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.29D+01 1.27D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.50D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.06D-02 4.81D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 4.17D-04 3.22D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.22D-06 1.77D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-08 2.08D-05. 40 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.60D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.94D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.53D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.915 6.144 105.762 0.468 -4.796 84.245 182.742 4.891 128.194 -2.327 -8.356 100.063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H C H H H H O C C C C C H H H H H H 13 13 13 13 1 1 13 1 1 1 1 17 13 13 13 13 13 1 1 1 1 1 1 0.28792 -0.06675 -0.04424 0.03348 0.00673 0.00532 -0.02846 -0.00441 0.00063 -0.00121 -0.00268 -0.01486 0.00944 0.00111 0.00139 0.00060 0.10722 0.00002 -0.00008 -0.00017 -0.00012 -0.00016 -0.00011 161.83887 -37.52099 -24.86529 18.81761 15.03475 11.89679 -15.99641 -9.85403 1.40332 -2.69621 -5.98629 4.50531 5.30802 0.62146 0.77930 0.33728 60.26540 0.03726 -0.16811 -0.38624 -0.26921 -0.36579 -0.25037 57.74813 -13.38842 -8.87255 6.71459 5.36477 4.24507 -5.70792 -3.51616 0.50074 -0.96208 -2.13606 1.60761 1.89403 0.22175 0.27807 0.12035 21.50419 0.01329 -0.05999 -0.13782 -0.09606 -0.13052 -0.08934 53.98364 -12.51565 -8.29417 6.27688 5.01505 3.96834 -5.33583 -3.28695 0.46810 -0.89936 -1.99681 1.50281 1.77056 0.20730 0.25995 0.11250 20.10237 0.01243 -0.05608 -0.12884 -0.08980 -0.12202 -0.08352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.299814 0.020061 0.142011 0.015504 0.012896 0.006908 -0.000848 0.000616 -0.002433 0.000458 -0.001981 0.186407 -0.106453 0.016174 0.025706 0.024678 0.250615 -0.001116 -0.001437 -0.001329 -0.001245 -0.000440 -0.000314 -0.266166 0.129071 0.132399 -0.012177 -0.004475 -0.004471 -0.009430 -0.001452 0.001988 0.000497 0.001256 0.123627 0.056544 -0.008278 -0.012808 -0.015545 -0.133672 0.003318 -0.001489 -0.001719 0.003562 0.000057 -0.000728 -0.033648 -0.149132 -0.274410 -0.003327 -0.008421 -0.002438 0.010278 0.000836 0.000444 -0.000954 0.000725 -0.310034 0.049909 -0.007896 -0.012897 -0.009133 -0.116944 -0.002202 0.002926 0.003048 -0.002317 0.000383 0.001042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.019817 0.129894 -0.031025 -0.002556 0.016682 -0.019161 0.009003 0.000983 0.000066 0.000534 -0.000601 -0.052382 -0.002041 -0.001551 0.001211 0.002050 0.007032 -0.002720 0.000033 0.000100 0.002352 -0.002412 0.002045 0.076647 0.233749 -0.066748 0.016313 0.002528 0.005270 0.004203 -0.002288 -0.001391 0.002889 -0.001522 -0.010412 0.035615 -0.009119 -0.010169 -0.005728 -0.080550 -0.000142 -0.001989 -0.001744 -0.000033 0.002281 0.002244 0.030930 -0.144866 -0.150415 -0.001729 0.013861 0.002104 0.000501 -0.000062 -0.001652 -0.000118 -0.000304 -0.057731 0.000607 0.002574 -0.002400 -0.000953 -0.001277 0.000256 0.002023 -0.002439 0.000709 -0.002524 0.002476 0.0538 0.9879 -0.1456 -0.206 0.1537 0.9664 0.9771 -0.022 0.2117 -0.2718 -0.0451 0.3169 -36.473 -6.047 42.521 -13.015 -2.158 15.172 -12.166 -2.017 14.183 1 C 13 -0.5492 0.3519 0.758 0.5587 -0.5199 0.6462 0.6214 0.7784 0.089 -0.3858 0.1695 0.2162 -51.764 22.75 29.015 -18.471 8.118 10.353 -17.267 7.588 9.678 2 C 13 0.1515 0.3118 0.938 0.9535 0.2039 -0.2218 -0.2604 0.928 -0.2664 -0.3352 0.1509 0.1843 -44.979 20.249 24.73 -16.05 7.225 8.824 -15.003 6.754 8.249 3 C 13 -0.4134 0.4532 0.7897 0.2909 0.8876 -0.3571 0.8628 -0.0821 0.4988 -0.0129 -0.0123 0.0252 -1.725 -1.653 3.379 -0.616 -0.59 1.206 -0.576 -0.551 1.127 4 C 13 -0.2899 0.7225 -0.6277 -0.5563 0.4065 0.7248 0.7788 0.5593 0.2841 -0.0232 -0.0026 0.0258 -12.383 -1.381 13.764 -4.419 -0.493 4.911 -4.131 -0.46 4.591 5 H 1 0.5916 0.7607 -0.267 0.0597 0.2889 0.9555 0.804 -0.5812 0.1255 -0.0201 -0.0015 0.0216 -10.729 -0.786 11.515 -3.829 -0.28 4.109 -3.579 -0.262 3.841 6 H 1 -0.544 0.8359 0.0732 0.7296 0.5143 -0.4507 0.4143 0.1918 0.8897 -0.0152 0.0029 0.0123 -2.046 0.389 1.656 -0.73 0.139 0.591 -0.682 0.13 0.553 7 C 13 -0.5785 0.7004 -0.418 0.4231 0.6958 0.5804 -0.6974 -0.1589 0.6989 -0.0022 -9.0E-4 0.0031 -1.188 -0.484 1.672 -0.424 -0.173 0.596 -0.396 -0.161 0.558 8 H 1 0.9011 0.124 0.4155 -0.4065 0.5752 0.7099 0.151 0.8086 -0.5687 -0.0031 -1.0E-4 0.0032 -1.635 -0.052 1.687 -0.584 -0.018 0.602 -0.546 -0.017 0.563 9 H 1 -0.6187 0.1119 0.7776 -0.051 0.982 -0.1819 0.784 0.1523 0.6019 -0.0033 5.0E-4 0.0028 -1.745 0.262 1.483 -0.622 0.093 0.529 -0.582 0.087 0.495 10 H 1 0.8993 0.1646 0.4051 -0.3288 0.8652 0.3785 -0.2883 -0.4736 0.8322 -0.0028 0.0014 0.0014 -1.481 0.721 0.76 -0.529 0.257 0.271 -0.494 0.241 0.254 11 H 1 0.0343 0.1335 0.9905 0.5079 0.8512 -0.1323 0.8607 -0.5076 0.0386 -0.3182 0.1013 0.2168 23.023 -7.333 -15.69 8.215 -2.617 -5.599 7.68 -2.446 -5.234 12 O 17 0.9772 0.0124 -0.2121 -0.0429 0.9893 -0.1397 0.2081 0.1456 0.9672 -0.1142 0.0565 0.0577 -15.326 7.588 7.738 -5.469 2.708 2.761 -5.112 2.531 2.581 13 C 13 0.2464 -0.4778 0.8432 0.2239 0.8746 0.4301 0.943 -0.0827 -0.3225 -0.012 -0.0074 0.0194 -1.613 -0.994 2.607 -0.576 -0.355 0.93 -0.538 -0.332 0.87 14 C 13 0.1914 0.4857 0.8529 -0.1538 0.8731 -0.4627 0.9694 0.0427 -0.2418 -0.0165 -0.0117 0.0283 -2.22 -1.577 3.797 -0.792 -0.563 1.355 -0.741 -0.526 1.267 15 C 13 -0.0342 0.9929 0.1138 0.1681 -0.1065 0.98 0.9852 0.0527 -0.1633 -0.0157 -0.01 0.0257 -2.11 -1.343 3.454 -0.753 -0.479 1.232 -0.704 -0.448 1.152 16 C 13 0.1611 -0.6863 0.7093 0.1281 0.7271 0.6745 0.9786 0.0178 -0.205 -0.134 -0.1336 0.2676 -17.982 -17.93 35.912 -6.416 -6.398 12.814 -5.998 -5.981 11.979 17 C 13 0.9009 0.4237 0.0937 -0.0664 -0.0787 0.9947 -0.4288 0.9024 0.0427 -0.0024 -0.0022 0.0046 -1.286 -1.181 2.466 -0.459 -0.421 0.88 -0.429 -0.394 0.823 18 H 1 -0.6187 0.6516 -0.4388 0.7223 0.6916 0.0086 -0.3091 0.3116 0.8985 -0.0029 -0.0014 0.0043 -1.538 -0.763 2.301 -0.549 -0.272 0.821 -0.513 -0.254 0.767 19 H 1 0.4091 0.7995 0.4398 0.871 -0.4858 0.073 -0.272 -0.3532 0.8951 -0.003 -0.0015 0.0045 -1.606 -0.817 2.422 -0.573 -0.291 0.864 -0.536 -0.272 0.808 20 H 1 0.529 -0.2934 0.7963 0.7627 -0.2472 -0.5977 0.3722 0.9235 0.0931 -0.0026 -0.002 0.0046 -1.387 -1.057 2.445 -0.495 -0.377 0.872 -0.463 -0.353 0.815 21 H 1 0.7451 0.6669 -0.0056 -0.4017 0.4555 0.7944 0.5324 -0.5897 0.6073 -0.0026 -0.0022 0.0048 -1.396 -1.183 2.579 -0.498 -0.422 0.92 -0.466 -0.395 0.86 22 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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0.386361e+04 3.586993 8.259356 1 0.140540e+02 1.147799 2.642904 2 0.471359e+01 0.673352 1.550450 3 0.327912e+01 0.515757 1.187574 4 0.207448e+01 0.316909 0.729711 5 0.175502e+01 0.244283 0.562482 6 0.145842e+01 0.163883 0.377355 7 0.143096e+01 0.155627 0.358344 8 0.117800e+01 0.071144 0.163815 9 0.113226e+01 0.053947 0.124217 10 0.107897e+01 0.033010 0.076008 11 0.107847e+01 0.032807 0.075540 12 0.107212e+01 0.030242 0.069634 0.100000e+01 0.000000 0.000000 0.708333e+08 7.850237 18.075839 0.898974e+06 5.953747 13.709010 redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2115 0.7845 0.3423 1.4834 -68.6146 -63.7094 -64.3040 3.9987 2.4404 -1.2506 -3.0720 1.8333 1.2387 3.9987 2.4404 -1.2506 82.6026 -3.1705 0.7251 -5.2317 9.8139 -8.5356 0.2620 -0.9554 0.6494 -1.2365 -2284.8097 -421.9668 -224.7999 13.5282 41.2262 3.6340 -7.1287 8.5674 0.2303 -434.6549 -384.4245 -108.1064 -2.6050 -1.2786 -4.4802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -462.7556415 0.306384 0. 0.038724 5.422E-9 3.732E-7 0.1915036 0.2016265 -462.554015 -462.5530708 -462.601947 C01 [X(C10H12O1)] 0.4768506 0.3054014 0.1412205 0.2781585 -0.0556716 -0.068095 0.5035991 -0.2485413 -0.0279608 -0.2806448 0.3730277 -0.2460363 -0.0194393 0.1268633 0.1842698 -0.6569504 0.0222477 -0.0954669 0.0981924 -0.362509 0.0016879 1.5994553 -0.3805867 -0.017861 -0.0724923 0.4041349 -0.0766448 0.0751526 -0.2188259 0.0033266 0.2083965 0.1016619 -0.0334901 0.0976818 0.0037776 0.0225026 0.2302624 0.0381737 0.0780324 -0.0282292 -0.0047061 -0.0383476 0.0340244 -0.0156355 0.0662064 -0.0195933 0.1398523 0.0325938 0.0021409 -0.0714412 0.0210051 -0.0909486 0.0034143 0.0278377 -0.0063963 0.0644253 0.1059714 0.4497739 -0.0088005 0.0089409 0.5081794 0.3421163 0.0064164 -0.1335168 0.0177612 0.3265112 -0.0091566 -0.017315 0.042407 0.0689488 0.0449472 0.0365181 -0.062657 -0.0343961 -0.1085719 -0.0463251 -0.1200255 -0.0052463 -0.1080522 -0.0367328 -0.006342 0.0235637 0.0182689 0.0750741 -0.0019151 0.0046268 0.012168 -0.1422478 0.0140227 0.0105234 0.0825881 0.0033043 -0.1200157 -0.1845301 0.0318706 -0.0491883 0.0723473 0.0618441 0.0190967 -0.1021912 0.0262998 0.0173086 -1.7745033 0.4088429 -0.0124754 -0.1889475 -0.6420041 0.0162643 0.0538201 -0.0420096 -0.2379108 -0.6336961 0.0602376 0.0058447 0.0340037 -0.0711875 -0.0043807 0.0583277 0.013798 -0.0664431 0.5112607 0.0579133 0.0057018 0.2455878 0.1225391 0.040224 0.0699009 0.0377761 0.087872 0.5335467 -0.0415102 0.0012715 -0.2644521 0.1063828 -0.0254586 0.0132467 -0.023505 0.0755257 0.5008494 0.0399554 -0.069816 0.0015352 0.0459691 -0.0072233 -0.3455193 -0.046871 0.1534549 -1.8479718 -0.1387149 0.1742665 -0.0586887 -0.03793 -0.0006791 0.3723426 -0.0051519 -0.0812006 0.0758797 0.038868 -0.0211892 -0.0161428 -0.0665878 0.0077365 -0.0212949 0.0625843 0.0250976 0.0814446 -0.0054407 -0.027365 -0.0077016 0.0378117 0.0242392 -0.0525177 -0.0336433 -0.0708605 0.07477 0.0042848 -0.0257686 0.0174049 0.0353642 -0.0071737 -0.0514797 0.0462612 -0.0697812 0.0779345 -0.0377047 -0.022214 0.0236322 -0.0507029 -0.0211299 -0.0182958 -0.0693298 0.0115063 0.0698992 0.0254151 -0.0300167 0.0105581 -0.0468176 0.0776463 0.0102221 0.0159374 0.011261 0.0822568 -0.0186227 -0.0348019 -0.0108787 -0.0284323 -0.082752 0.0064874 -0.0212288 -0.0044034 187.8954243|6.2584408|106.0510413|0.0985898|-4.1811551|83.9749517 -0.000000231 -0.000000248 -0.000000021 0.000000029 -0.000000001 -0.000000571 0.000000167 0.000000042 0.000000357 0.000000154 0.000000095 -0.000000557 -0.000000116 -0.000000348 -0.000000823 0.000000032 0.000000106 0.000000684 -0.000000135 -0.000000054 -0.000000260 0.000000130 0.000000572 -0.000000571 0.000000001 0.000000106 -0.000000990 -0.000000133 -0.000000411 -0.000000308 0.000000052 0.000000197 -0.000000193 -0.000000025 -0.000000023 0.000000283 0.000000038 -0.000000040 0.000000157 -0.000000042 -0.000000262 0.000000656 -0.000000034 -0.000000218 -0.000000160 0.000000133 0.000000506 0.000000266 -0.000000004 0.000000013 0.000000399 -0.000000014 -0.000000105 0.000001044 -0.000000164 -0.000000678 0.000000685 -0.000000158 -0.000000589 -0.000000171 -0.000000017 0.000000002 -0.000000501 0.000000176 0.000000651 0.000000646 0.000000159 0.000000685 -0.000000052 136.1064 AuxInfo=1/0/N:1;2;3;4;7;13;14;15;16;17;12;5;6;8;9;10;11;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0H0H0H0H0O0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5606,.121,-.3638;1.2539,1.2759,-.3148;1.076,-1.084,-.0306;2.5515,1.1147,.4484;1.0634,2.1455,-.9508;.526,-1.9565,.3302;3.236,-.136,-.1321;2.3771,.9773,1.5293;3.2298,1.9727,.3292;3.5466,.0662,-1.1714;4.1292,-.4133,.4472;2.4051,-1.2976,-.1372;-1.6146,.015,-.1036;-2.516,-1.0643,-.6465;-2.517,1.1594,-.4771;-2.1052,-.0963,1.3222;-3.176,-.0144,.2432;-2.4047,-2.0726,-.2344;-2.7471,-1.0369,-1.7159;-2.7518,1.2927,-1.5378;-2.3998,2.093,.0826;-1.9762,-1.0579,1.8292;-1.966,.7775,1.9667; Gaussian 16 GINC-N7072 ZW519 H-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 63 C1[X(C10H12O)] 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 0 136.1064 AuxInfo=1/0/N:1;2;3;4;7;13;14;15;16;17;12;5;6;8;9;10;11;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0H0H0H0H0O0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5606,.121,-.3638;1.2539,1.2759,-.3148;1.076,-1.084,-.0306;2.5515,1.1147,.4484;1.0634,2.1455,-.9508;.526,-1.9565,.3302;3.236,-.136,-.1321;2.3771,.9773,1.5293;3.2298,1.9727,.3292;3.5466,.0662,-1.1714;4.1292,-.4133,.4472;2.4051,-1.2976,-.1372;-1.6146,.015,-.1036;-2.516,-1.0643,-.6465;-2.517,1.1594,-.4771;-2.1052,-.0963,1.3222;-3.176,-.0144,.2432;-2.4047,-2.0726,-.2344;-2.7471,-1.0369,-1.7159;-2.7518,1.2927,-1.5378;-2.3998,2.093,.0826;-1.9762,-1.0579,1.8292;-1.966,.7775,1.9667; H-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 12 12 12 12 1 1 12 1 1 1 1 16 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9632395.1.houk_pod_smp.q/Gau-5430.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 1 1 1 2 2 3 3 4 4 4 7 7 7 13 13 13 13 14 14 14 15 15 15 16 16 16 2 3 13 4 5 6 12 7 8 9 10 11 12 14 15 16 17 17 18 19 17 20 21 17 22 23 1.3478 1.3523 2.1934 1.5141 1.0941 1.0927 1.3504 1.5394 1.1034 1.1002 1.1034 1.1001 1.4282 1.5073 1.5045 1.5119 1.5997 1.5262 1.095 1.0945 1.5268 1.0945 1.0948 1.5224 1.0947 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 4 4 4 10 10 11 3 1 1 1 14 14 15 13 13 17 17 18 13 13 17 17 20 13 13 17 17 22 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 12 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 3 13 13 4 5 5 6 12 12 7 8 9 8 9 9 10 11 12 11 12 12 7 14 15 16 15 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 16 16 123.9527 123.1762 107.7964 111.5908 124.7724 121.7937 126.9456 119.7735 113.2805 106.1107 111.8102 113.0008 109.7834 108.582 107.5004 109.357 111.5501 113.795 108.2792 108.0199 105.6179 116.3413 125.8021 121.9089 115.9269 95.5416 95.3313 95.4816 117.5805 117.4059 117.2641 117.4598 114.3428 117.5092 117.2302 117.2718 117.425 114.4938 117.5893 117.0774 117.283 117.635 114.4283 93.8532 94.1303 94.136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 1 1 13 13 17 17 21 21 -1 -2 178.1427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.9884 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 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 1 1 5 5 5 1 6 2 2 2 8 8 8 9 9 9 4 10 11 1 1 15 15 16 16 1 1 14 14 16 16 1 1 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 12 12 7 7 7 7 7 7 7 7 7 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 4 5 4 5 6 12 6 12 14 15 16 14 15 16 7 8 9 7 8 9 7 7 10 11 12 10 11 12 10 11 12 3 3 3 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 23 15 16 15 16 14 16 14 16 14 15 14 15 -13.1029 151.599 138.5899 -56.7082 153.903 -26.3496 -1.4612 178.2861 154.7646 28.652 -86.6782 -49.6361 -175.7487 68.9211 49.2378 -70.4351 168.1157 -115.9894 124.3376 2.8884 21.7555 -158.4643 67.6219 -172.6314 -53.2589 -171.3893 -51.6427 67.7299 -54.1264 65.6203 -175.0072 19.0793 -102.5467 141.7693 66.8559 -75.7678 -156.6955 60.6809 -60.6426 156.7337 78.3339 -64.1983 -60.4968 156.971 -156.414 61.0538 -73.8308 68.4666 60.4878 -157.2148 156.595 -61.1076 156.1019 61.6662 -61.675 -156.1107 61.7913 156.2217 -155.7414 -61.3111 -61.8444 -156.0177 155.4745 61.3012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05160 0.00021 0.00369 0.00441 0.00567 0.00677 0.00781 0.01457 0.01686 0.02481 0.02656 0.02782 0.02790 0.03051 0.03102 0.03118 0.03693 0.03835 0.03875 0.04112 0.04330 0.04748 0.05342 0.05454 0.05757 0.05778 0.06314 0.06870 0.07512 0.08244 0.09848 0.10431 0.10563 0.11115 0.11918 0.13577 0.13946 0.14054 0.15606 0.15722 0.20580 0.22491 0.25035 0.27499 0.27705 0.28132 0.30202 0.30499 0.33600 0.33742 0.34454 0.34876 0.35675 0.35800 0.35839 0.35844 0.35921 0.35958 0.36023 0.36431 0.41094 0.49549 0.51637 R3 R17 D4 D3 A3 1 -0.89618 0.17292 0.14293 0.12472 0.11311 D22 R1 D21 D5 A1 Angle between quadratic step and forces= 68.30 degrees. 1 2 0.00012324 0.00000001 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 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 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 2.54702 2.55553 4.14484 2.86115 2.06746 2.06486 2.55183 2.90907 2.08520 2.07903 2.08514 2.07890 2.69886 2.84841 2.84308 2.85716 3.02296 2.88403 2.06918 2.06825 2.88525 2.06838 2.06893 2.87688 2.06866 2.06860 2.16338 2.14983 1.88140 1.94763 2.17769 2.12570 2.21562 2.09044 1.97712 1.85198 1.95146 1.97224 1.91608 1.89511 1.87624 1.90864 1.94692 1.98610 1.88983 1.88530 1.84338 2.03054 2.19566 2.12771 2.02331 1.66752 1.66385 1.66647 2.05217 2.04912 2.04664 2.05006 1.99566 2.05092 2.04605 2.04678 2.04945 1.99829 2.05232 2.04339 2.04697 2.05312 1.99715 1.63805 1.64288 1.64298 3.10918 3.24611 -0.22869 2.64590 2.41885 -0.98975 2.68611 -0.45989 -0.02550 3.11168 2.70115 0.50007 -1.51282 -0.86631 -3.06739 1.20290 0.85936 -1.22932 2.93417 -2.02440 2.17010 0.05041 0.37970 -2.76572 1.18023 -3.01299 -0.92954 -2.99131 -0.90133 1.18211 -0.94468 1.14529 -3.05445 0.33300 -1.78978 2.47434 1.16686 -1.32240 -2.73485 1.05908 -1.05841 2.73552 1.36718 -1.12047 -1.05587 2.73966 -2.72994 1.06559 -1.28859 1.19497 1.05571 -2.74392 2.73310 -1.06653 2.72449 1.07628 -1.07643 -2.72465 1.07846 2.72658 -2.71820 -1.07008 -1.07939 -2.72302 2.71354 1.06991 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00020 0.00022 0.00020 0.00020 0.00022 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00020 0.00022 0.00020 0.00020 0.00022 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.54702 2.55553 4.14484 2.86115 2.06746 2.06486 2.55183 2.90907 2.08520 2.07903 2.08514 2.07890 2.69886 2.84842 2.84308 2.85716 3.02296 2.88403 2.06918 2.06825 2.88525 2.06838 2.06893 2.87688 2.06866 2.06860 2.16338 2.14983 1.88140 1.94763 2.17769 2.12570 2.21562 2.09044 1.97712 1.85198 1.95146 1.97224 1.91608 1.89511 1.87624 1.90864 1.94692 1.98610 1.88983 1.88530 1.84338 2.03054 2.19564 2.12771 2.02332 1.66752 1.66385 1.66647 2.05217 2.04912 2.04664 2.05006 1.99566 2.05092 2.04605 2.04678 2.04945 1.99829 2.05232 2.04338 2.04698 2.05312 1.99715 1.63805 1.64288 1.64298 3.10919 3.24609 -0.22869 2.64590 2.41884 -0.98975 2.68612 -0.45989 -0.02550 3.11168 2.70135 0.50029 -1.51262 -0.86612 -3.06718 1.20310 0.85936 -1.22932 2.93417 -2.02439 2.17010 0.05041 0.37970 -2.76573 1.18022 -3.01299 -0.92954 -2.99131 -0.90134 1.18211 -0.94468 1.14529 -3.05445 0.33300 -1.78978 2.47434 1.16687 -1.32238 -2.73485 1.05908 -1.05841 2.73552 1.36716 -1.12050 -1.05587 2.73966 -2.72994 1.06559 -1.28858 1.19498 1.05571 -2.74392 2.73310 -1.06653 2.72449 1.07628 -1.07643 -2.72464 1.07846 2.72658 -2.71820 -1.07008 -1.07939 -2.72302 2.71354 1.06991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000462 0.000123 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -2.824134e-11 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 4 4 4 7 7 7 13 13 13 13 14 14 14 15 15 15 16 16 16 2 3 13 4 5 6 12 7 8 9 10 11 12 14 15 16 17 17 18 19 17 20 21 17 22 23 1.3478 1.3523 2.1934 1.5141 1.0941 1.0927 1.3504 1.5394 1.1034 1.1002 1.1034 1.1001 1.4282 1.5073 1.5045 1.5119 1.5997 1.5262 1.095 1.0945 1.5268 1.0945 1.0948 1.5224 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 4 4 4 10 10 11 3 1 1 1 14 14 15 13 13 17 17 18 13 13 17 17 20 13 13 17 17 22 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 12 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 3 13 13 4 5 5 6 12 12 7 8 9 8 9 9 10 11 12 11 12 12 7 14 15 16 15 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 16 16 123.9527 123.1762 107.7964 111.5908 124.7724 121.7937 126.9456 119.7735 113.2805 106.1107 111.8102 113.0008 109.7834 108.582 107.5004 109.357 111.5501 113.795 108.2792 108.0199 105.6179 116.3413 125.8021 121.9089 115.9269 95.5416 95.3313 95.4816 117.5805 117.4059 117.2641 117.4598 114.3428 117.5092 117.2302 117.2718 117.425 114.4938 117.5893 117.0774 117.283 117.635 114.4283 93.8532 94.1303 94.136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 1 13 17 21 -1 178.1427 -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 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 1 1 5 5 5 1 6 2 2 2 8 8 8 9 9 9 4 10 11 1 1 15 15 16 16 1 1 14 14 16 16 1 1 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 12 12 7 7 7 7 7 7 7 7 7 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 4 5 4 5 6 12 6 12 14 15 16 14 15 16 7 8 9 7 8 9 7 7 10 11 12 10 11 12 10 11 12 3 3 3 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 23 15 16 15 16 14 16 14 16 14 15 14 -13.1029 151.599 138.5899 -56.7082 153.903 -26.3496 -1.4612 178.2861 154.7646 28.652 -86.6782 -49.6361 -175.7487 68.9211 49.2378 -70.4351 168.1157 -115.9894 124.3376 2.8884 21.7555 -158.4643 67.6219 -172.6314 -53.2589 -171.3893 -51.6427 67.7299 -54.1264 65.6203 -175.0072 19.0793 -102.5467 141.7693 66.8559 -75.7678 -156.6955 60.6809 -60.6426 156.7337 78.3339 -64.1983 -60.4968 156.971 -156.414 61.0538 -73.8308 68.4666 60.4878 -157.2148 156.595 -61.1076 156.1019 61.6662 -61.675 -156.1107 61.7913 156.2217 -155.7414 -61.3111 -61.8444 -156.0177 155.4745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 214 A 214 359 225 40 40 578.0335601587 23 23 23 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 -0.0132444089 0.000000 1.347823 0.000000 1.352330 2.383572 0.000000 2.368719 1.514056 2.690905 0.000000 2.166921 1.094052 3.358035 2.287961 0.000000 2.190676 3.375510 1.092679 3.680923 4.330799 0.000000 2.697686 2.440431 2.361072 1.539414 3.255129 3.297304 0.000000 2.759819 2.179764 2.893944 1.103442 3.039916 3.670354 2.176522 0.000000 3.321646 2.191916 3.756554 1.100175 2.522192 4.769616 2.158602 1.777100 0.000000 3.093676 2.730113 2.954300 2.171018 3.246296 3.933163 1.103409 3.080817 2.446873 0.000000 3.698399 3.420778 3.162297 2.196394 4.230996 3.921517 1.100109 2.484923 2.552715 1.785835 0.000000 2.337932 2.824802 1.350371 2.486676 3.783745 2.045434 1.428174 2.820107 3.404771 2.057224 2.023831 0.000000 2.193352 3.140515 2.907354 4.344094 3.525389 2.942313 4.853100 4.418860 5.242936 5.270736 5.786090 4.228755 0.000000 3.309202 4.449556 3.644545 5.623804 4.817374 3.317245 5.849165 5.731040 6.571885 6.189386 6.766059 4.952955 1.507316 0.000000 3.250036 3.776125 4.259334 5.152498 3.743704 4.429496 5.907126 5.292503 5.859732 6.200280 6.892013 5.511746 1.504493 2.230132 0.000000 3.161747 3.980709 3.595219 4.890322 4.497974 3.371558 5.535802 4.613725 5.807650 6.179534 6.303507 4.890378 1.511945 2.231924 2.232503 0.000000 3.788045 4.647584 4.393012 5.841383 4.905394 4.181378 6.424150 5.785711 6.707462 6.870241 7.318956 5.739342 1.599681 1.526162 1.526810 1.522377 0.000000 3.690779 4.960212 3.624100 5.932062 5.507494 2.986829 5.964766 5.939531 6.959120 6.392902 6.775664 4.872807 2.235902 1.094965 3.243084 2.533497 2.249255 0.000000 3.756363 4.829084 4.178412 6.114705 5.023215 3.968097 6.254473 6.391091 6.997402 6.412768 7.235477 5.395000 2.233509 1.094470 2.532093 3.244549 2.251112 1.839774 0.000000 3.704486 4.188240 4.751072 5.665857 3.953114 4.979042 6.314372 5.984311 6.302942 6.427105 7.362011 5.938435 2.232205 2.530887 1.094540 3.244590 2.249589 3.625561 2.336413 0.000000 3.585033 3.765004 4.710397 5.060317 3.614466 5.002037 6.064449 5.114347 5.636270 6.406265 7.003098 5.884899 2.229245 3.242467 1.094831 2.533098 2.251585 4.177691 3.626557 1.841282 0.000000 3.554509 4.525078 3.574216 5.208353 5.218089 3.052040 5.644754 4.814873 6.207775 6.384920 6.292945 4.808285 2.239954 2.533838 3.244705 1.094690 2.245842 2.339160 3.628018 4.178969 3.627447 0.000000 3.499424 3.977553 4.087507 4.777720 4.422642 4.045045 5.683292 4.369590 5.577230 6.382889 6.393608 5.276217 2.234053 3.243969 2.534121 1.094655 2.249855 3.627743 4.178992 3.628329 2.338505 1.840583 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:1;2;3;4;7;13;14;15;16;17;12;5;6;8;9;10;11;18;19;20;21;22;23/rA:23nC0C0C0C0H0H0C0H0H0H0H0O0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5582,.1075,-.3577;1.2534,1.2621,-.3392;1.0696,-1.088,.014;2.5466,1.1215,.4355;1.0679,2.1127,-1.0017;.516,-1.9484,.3976;3.2319,-.1471,-.1038;2.3661,1.0165,1.519;3.2271,1.9744,.2946;3.5483,.0235,-1.147;4.1214,-.4087,.4882;2.3988,-1.3069,-.079;-1.6186,.0129,-.1062;-2.5191,-1.0804,-.6217;-2.5168,1.1474,-.5185;-2.117,-.0551,1.3196;-3.1819,-.0035,.2328;-2.4118,-2.0762,-.1793;-2.7444,-1.0844,-1.6928;-2.7456,1.2495,-1.5839;-2.4009,2.097,.014;-1.9925,-1.0015,1.8555;-1.9796,.8372,1.9386; 2.7268774 0.6122288 0.5582927 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -462.755641506326 -462.755641506 1 0.3064 4.578059471544e+02 -2.228863164925e+03 7.302812605140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118402 LenY= 3221067336 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. 0.3064 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.30D+02 8.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.29D+01 1.27D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.50D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.06D-02 4.81D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 4.17D-04 3.22D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 4.22D-06 1.77D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-08 2.08D-05. 40 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 2.60D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 1.94D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 1.53D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.915 6.144 105.762 0.468 -4.796 84.245 182.742 4.891 128.194 -2.327 -8.356 100.063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H C H H H H O C C C C C H H H H H H 13 13 13 13 1 1 13 1 1 1 1 17 13 13 13 13 13 1 1 1 1 1 1 0.28792 -0.06675 -0.04424 0.03348 0.00673 0.00532 -0.02846 -0.00441 0.00063 -0.00121 -0.00268 -0.01486 0.00944 0.00111 0.00139 0.00060 0.10722 0.00002 -0.00008 -0.00017 -0.00012 -0.00016 -0.00011 161.83889 -37.52098 -24.86525 18.81760 15.03474 11.89677 -15.99639 -9.85404 1.40332 -2.69622 -5.98630 4.50528 5.30805 0.62143 0.77929 0.33724 60.26547 0.03727 -0.16811 -0.38624 -0.26921 -0.36578 -0.25036 57.74814 -13.38842 -8.87254 6.71459 5.36477 4.24506 -5.70791 -3.51617 0.50074 -0.96208 -2.13606 1.60760 1.89404 0.22174 0.27807 0.12034 21.50422 0.01330 -0.05998 -0.13782 -0.09606 -0.13052 -0.08934 53.98364 -12.51565 -8.29415 6.27688 5.01505 3.96834 -5.33582 -3.28695 0.46810 -0.89936 -1.99682 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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) 0 1-A -462.7556415 0.306384 0. 0.038724 1.709E-9 3.729E-7 0.1915036 0.2016265 -462.554015 -462.5530708 -462.6019471 -2.2742708,1.4287101,0.8455607,2.9058718,1.9204431,-0.9271199 C01 [X(C10H12O1)] 0.4768502 0.3054012 0.1412206 0.2781593 -0.0556715 -0.0680951 0.5035993 -0.2485412 -0.0279608 -0.2806451 0.3730278 -0.2460363 -0.0194396 0.1268633 0.1842699 -0.6569506 0.0222478 -0.0954671 0.0981927 -0.3625092 0.0016879 1.5994555 -0.3805868 -0.017861 -0.0724922 0.4041351 -0.076645 0.0751525 -0.218826 0.0033265 0.2083968 0.1016619 -0.0334902 0.0976819 0.0037778 0.0225027 0.2302626 0.0381738 0.0780327 -0.0282292 -0.0047061 -0.0383476 0.0340243 -0.0156356 0.0662065 -0.0195934 0.1398524 0.0325937 0.0021408 -0.0714412 0.0210051 -0.0909486 0.0034142 0.0278378 -0.0063963 0.0644253 0.1059713 0.4497737 -0.0088005 0.0089409 0.5081795 0.3421162 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