Gaussian 16 GINC-NODE009 QSB14101 Me-anthracene (2 pos) radical - 15 as ts ES64L-G16RevC.01 5-Oct-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 28 28 (5D, 7F) 6-311++G(d,p) UM062X 6-311++G(d,p) FTS #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf(CPCM,solvent=benzene) opt=(ts,calcfc,noeigentest) freq=noramantemperature=403.15 180.16049999999996 0 2 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9;25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.3/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s6;s8;s13;s14;s15;s5;;s25;s25;s25;/rC:-9.3404,-1.5503,-.3132;-8.0111,-1.5203,-.057;-7.2731,-.2855,-.1068;-7.9664,.9146,-.4925;-9.358,.8406,-.7906;-10.0648,-.3339,-.6032;-5.9158,-.2283,.1841;-7.2512,2.1117,-.5756;-5.8851,2.1702,-.2823;-5.1998,.9744,.1091;-3.8056,1.046,.4077;-3.2924,.1371,.7034;-3.1323,2.2294,.3237;-3.8131,3.42,-.0656;-5.1445,3.3908,-.3586;-5.3956,-1.1362,.4746;-9.8869,-2.4855,-.2682;-7.4738,-2.431,.1854;-11.0776,-.4119,-.9796;-7.7693,3.0194,-.8703;-2.0742,2.2725,.5526;-3.2623,4.3511,-.1272;-5.6659,4.2947,-.655;-9.8697,1.742,-1.1103;-10.9885,-.0856,1.4268;-11.5979,.7962,1.2739;-11.5114,-1.0279,1.5379;-10.0777,.0394,1.9984; g16 Output=2-Me-anthracene_d_sC5C25_15ts.log nprocshared=10 mem=20GB chk=2-Me-anthracene_d_sC5C25_15ts #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf 1/5=1,10=4,11=1,18=20,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1111,11=2,24=110,25=1,30=1,70=2101,71=2,72=12,74=-55,140=1/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=12,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Me-anthracene (2 pos) radical - 15 as ts 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 25 25 25 2 6 17 3 18 4 7 5 8 6 24 19 25 10 16 9 20 10 15 11 12 13 14 21 15 22 23 26 27 28 1.354 1.4452 1.0841 1.4394 1.0848 1.4387 1.3893 1.4251 1.3969 1.3835 1.0847 1.0833 2.244 1.4017 1.086 1.3985 1.0859 1.4328 1.4297 1.4276 1.0848 1.3642 1.4256 1.0835 1.3635 1.0836 1.0848 1.0828 1.0834 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 19 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 6 6 6 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 24 24 5 19 25 19 25 25 10 16 16 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.7545 120.4092 118.7984 121.0547 120.6548 118.2894 118.5403 121.94 119.511 118.906 118.9506 122.1403 120.9711 118.6314 120.29 119.0534 118.5402 96.7743 119.4507 103.8216 86.4148 121.5487 119.3099 119.1412 121.5688 119.2209 119.2097 119.3126 122.0425 118.6448 119.1058 122.0557 118.8383 118.4875 120.8412 120.6713 120.3688 120.2299 119.4013 120.4722 119.3614 120.1664 120.8348 118.4828 120.6824 101.1877 101.2585 98.2902 116.8227 117.0014 116.8933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 17 17 2 2 2 17 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 4 24 24 24 1 1 1 5 5 5 19 19 19 3 3 16 16 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 6 6 25 25 25 25 25 25 25 25 25 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 18 3 18 5 19 25 5 19 25 4 7 4 7 5 8 5 8 10 16 10 16 6 24 6 24 9 20 9 20 1 19 25 1 19 25 26 27 28 26 27 28 26 27 28 9 11 9 11 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 23 -1.972 178.425 -179.7063 0.6907 8.4529 168.9085 -101.4971 -173.7769 -13.3213 76.2732 -2.6574 178.4262 176.9547 -1.9617 0.9317 -178.4427 179.8751 0.5007 178.8068 -1.0688 -0.0994 -179.975 5.6033 -178.1572 -175.0432 1.1963 -0.5436 179.749 -179.8968 0.3958 -10.208 -170.4836 95.7918 173.6146 13.339 -80.3856 -177.3191 -56.7639 62.9113 60.4829 -178.9618 -59.2866 -58.9835 61.5718 -178.7531 -0.2645 179.8944 179.6113 -0.2298 0.1819 -179.7356 179.8893 -0.0281 0.2271 -179.9266 -179.8526 -0.0063 179.9225 -0.0704 0.0045 -179.9884 -0.1527 179.8458 -179.9942 0.0043 -0.0002 179.9954 179.9982 -0.0062 -0.0017 -179.9868 -179.9974 0.0175 -0.0005 179.9923 179.9844 -0.0228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. NBasis= 421 RedAO= T EigKep= 1.02D-06 NBF= 421 NBsUse= 415 1.00D-06 EigRej= 7.16D-07 NBFU= 415 Berny optimization. saddle point Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06673 0.00123 0.00857 0.01269 0.01383 0.01451 0.01576 0.01650 0.01719 0.01858 0.01924 0.01959 0.02162 0.02188 0.02221 0.02235 0.02294 0.02357 0.02406 0.02538 0.02773 0.02812 0.02847 0.03080 0.03342 0.03804 0.05159 0.05496 0.05903 0.05919 0.08575 0.10699 0.10797 0.11300 0.11357 0.11684 0.11764 0.12139 0.12174 0.12418 0.13496 0.17398 0.17735 0.18392 0.18839 0.19586 0.19751 0.20048 0.20131 0.23478 0.26448 0.30194 0.34447 0.35123 0.35525 0.35907 0.35966 0.36164 0.36204 0.36257 0.36356 0.36465 0.36475 0.36528 0.36609 0.36651 0.36715 0.37244 0.38560 0.40421 0.41791 0.42189 0.44829 0.47050 0.50053 0.51627 0.53173 0.54451 4.171572809e-09 0.00000000e+00 Linear search 1 2 0.00003580 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.55684 2.73499 2.04854 2.72210 2.05007 2.72059 2.62266 2.69058 2.63983 2.62178 2.04959 2.04719 4.20460 2.65163 2.05230 2.64447 2.05199 2.70681 2.70053 2.69581 2.05004 2.57935 2.69242 2.04744 2.57779 2.04766 2.04997 2.04643 2.04765 2.04592 2.10822 2.10173 2.07256 2.11336 2.10612 2.06368 2.06879 2.12789 2.08632 2.07567 2.07556 2.13190 2.11160 2.07131 2.09820 2.07496 2.06737 1.69691 2.08149 1.80868 1.52610 2.12174 2.08288 2.07856 2.12197 2.08103 2.08017 2.08232 2.13004 2.07082 2.07842 2.13019 2.07457 2.06852 2.10900 2.10566 2.10057 2.09813 2.08449 2.10255 2.08370 2.09694 2.10886 2.06836 2.10596 1.77039 1.77322 1.71528 2.03705 2.04009 2.03804 -0.03535 3.11316 -3.13718 0.01134 0.15394 2.92982 -1.76509 -3.02677 -0.25089 1.33738 -0.04960 3.11275 3.08524 -0.03560 0.01774 -3.11227 3.13909 0.00908 3.11913 -0.01950 -0.00151 -3.14014 0.10214 -3.10860 -3.05143 0.02103 -0.01009 3.13670 -3.13971 0.00708 -0.18626 -2.95916 1.66999 3.02553 0.25264 -1.40141 -3.09792 -0.99225 1.09583 1.05376 -3.12376 -1.03568 -1.03211 1.07355 -3.12156 -0.00514 3.13967 3.13350 -0.00488 0.00349 -3.13661 3.13989 -0.00021 0.00422 -3.14048 -3.13882 -0.00034 3.14027 -0.00123 0.00016 -3.14134 -0.00285 3.13872 -3.14123 0.00033 -0.00015 3.14152 3.14142 -0.00010 -0.00004 -3.14129 3.14148 0.00023 0.00003 3.14153 3.14128 -0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00004 0.00003 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00006 -0.00000 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00021 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 2.73500 2.04854 2.72210 2.05007 2.72059 2.62266 2.69057 2.63983 2.62179 2.04959 2.04719 4.20439 2.65163 2.05230 2.64447 2.05199 2.70681 2.70053 2.69581 2.05004 2.57935 2.69242 2.04744 2.57779 2.04766 2.04997 2.04643 2.04765 2.04593 2.10822 2.10173 2.07256 2.11336 2.10612 2.06368 2.06879 2.12789 2.08632 2.07567 2.07556 2.13190 2.11160 2.07131 2.09820 2.07495 2.06736 1.69694 2.08148 1.80866 1.52617 2.12174 2.08289 2.07856 2.12197 2.08103 2.08017 2.08232 2.13004 2.07082 2.07842 2.13020 2.07457 2.06852 2.10900 2.10566 2.10057 2.09813 2.08449 2.10255 2.08370 2.09694 2.10886 2.06836 2.10596 1.77041 1.77328 1.71527 2.03703 2.04008 2.03803 -0.03536 3.11315 -3.13717 0.01134 0.15397 2.92977 -1.76505 -3.02675 -0.25095 1.33741 -0.04961 3.11274 3.08523 -0.03561 0.01774 -3.11227 3.13909 0.00908 3.11913 -0.01950 -0.00151 -3.14014 0.10216 -3.10859 -3.05141 0.02103 -0.01009 3.13670 -3.13971 0.00708 -0.18631 -2.95911 1.66996 3.02550 0.25270 -1.40141 -3.09795 -0.99228 1.09580 1.05373 -3.12379 -1.03571 -1.03215 1.07352 -3.12159 -0.00514 3.13967 3.13350 -0.00488 0.00349 -3.13661 3.13988 -0.00021 0.00422 -3.14048 -3.13882 -0.00034 3.14027 -0.00123 0.00016 -3.14134 -0.00285 3.13872 -3.14123 0.00033 -0.00015 3.14152 3.14142 -0.00010 -0.00004 -3.14129 3.14148 0.00023 0.00003 3.14153 3.14128 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000196 0.000036 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.773098e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 25 25 25 2 6 17 3 18 4 7 5 8 6 24 19 25 10 16 9 20 10 15 11 12 13 14 21 15 22 23 26 27 28 1.353 1.4473 1.084 1.4405 1.0849 1.4397 1.3879 1.4238 1.3969 1.3874 1.0846 1.0833 2.225 1.4032 1.086 1.3994 1.0859 1.4324 1.4291 1.4266 1.0848 1.3649 1.4248 1.0835 1.3641 1.0836 1.0848 1.0829 1.0836 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 19 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 6 6 6 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 24 24 5 19 25 19 25 25 10 16 16 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.7923 120.4205 118.7489 121.0866 120.672 118.2403 118.5328 121.9192 119.5374 118.9272 118.9207 122.1486 120.9855 118.6771 120.2182 118.8862 118.4515 97.2258 119.2603 103.6297 87.4392 121.5665 119.3405 119.0928 121.5797 119.2345 119.1852 119.3081 122.0424 118.6495 119.0847 122.0512 118.8638 118.5177 120.8369 120.6454 120.3539 120.2139 119.4322 120.4673 119.3871 120.1457 120.8286 118.5085 120.6629 101.436 101.5982 98.2784 116.7144 116.8883 116.7712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 17 17 2 2 2 17 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 4 24 24 24 1 1 1 5 5 5 19 19 19 3 3 16 16 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 6 6 25 25 25 25 25 25 25 25 25 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 18 3 18 5 19 25 5 19 25 4 7 4 7 5 8 5 8 10 16 10 16 6 24 6 24 9 20 9 20 1 19 25 1 19 25 26 27 28 26 27 28 26 27 28 9 11 9 11 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 -2.0256 178.3709 -179.7469 0.6496 8.8199 167.8663 -101.1323 -173.4214 -14.3749 76.6265 -2.8417 178.3472 176.7713 -2.0399 1.0163 -178.3202 179.8565 0.52 178.7131 -1.1172 -0.0864 -179.9167 5.852 -178.1094 -174.8339 1.2047 -0.5782 179.7196 -179.8924 0.4054 -10.6722 -169.5472 95.6831 173.3499 14.475 -80.2948 -177.4976 -56.852 62.7862 60.3759 -178.9785 -59.3404 -59.1358 61.5098 -178.852 -0.2945 179.8896 179.5362 -0.2797 0.1998 -179.7145 179.9022 -0.0121 0.2417 -179.9365 -179.8411 -0.0193 179.924 -0.0707 0.0092 -179.9855 -0.163 179.8355 -179.9794 0.0192 -0.0084 179.9958 179.9901 -0.0057 -0.0023 -179.9826 179.9935 0.0132 0.0018 179.9964 179.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9;25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.3/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s6;s8;s13;s14;s15;s5;;s25;s25;s25;/rC:-9.3404,-1.5504,-.3132;-8.0111,-1.5203,-.057;-7.2731,-.2855,-.1068;-7.9664,.9146,-.4925;-9.358,.8406,-.7906;-10.0648,-.3339,-.6032;-5.9158,-.2283,.1841;-7.2513,2.1117,-.5756;-5.8851,2.1702,-.2823;-5.1998,.9744,.1091;-3.8056,1.046,.4077;-3.2924,.1371,.7034;-3.1323,2.2294,.3237;-3.8131,3.42,-.0656;-5.1445,3.3908,-.3586;-5.3956,-1.1362,.4745;-9.8869,-2.4855,-.2682;-7.4738,-2.431,.1854;-11.0776,-.4119,-.9796;-7.7693,3.0194,-.8703;-2.0742,2.2725,.5526;-3.2623,4.3511,-.1272;-5.6659,4.2947,-.655;-9.8697,1.742,-1.1103;-10.9885,-.0856,1.4268;-11.5979,.7962,1.2739;-11.5113,-1.0279,1.5379;-10.0777,.0394,1.9984; 0.000000 1.354049 0.000000 2.432273 1.439353 0.000000 2.827676 2.473905 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8.474798 7.552808 6.130702 5.837577 7.064942 8.276297 5.302640 4.596958 3.414166 3.899623 3.391957 4.295005 2.172382 1.083575 2.125922 5.918433 9.521595 7.989391 9.192433 4.758270 2.488889 0.000000 6.914249 6.299844 4.885071 4.092157 5.057228 6.388764 4.607344 2.699332 2.167675 3.438172 3.890980 4.975804 3.411589 2.132349 1.084797 5.553813 7.997726 7.015333 7.180321 2.469368 4.295049 2.461514 0.000000 3.431197 3.900632 3.444244 2.164626 1.084596 2.148452 4.602531 2.697612 4.092737 4.887234 6.289038 7.008245 6.905626 6.371561 5.060819 5.550510 4.313338 4.984288 2.474164 2.470268 7.988609 7.171935 4.939575 0.000000 2.802725 3.615138 4.010637 3.699004 2.886206 2.224978 5.210541 4.757085 5.819080 6.015944 7.327689 7.720073 8.249246 8.108127 7.012961 5.759065 3.140223 4.401507 2.430788 5.009747 9.247767 9.027581 7.183169 3.303080 0.000000 3.620319 4.467307 4.655070 4.023031 3.030500 2.660586 5.862465 4.884721 6.061202 6.490884 7.828952 8.337643 8.622573 8.306222 7.125862 6.535337 4.014585 5.347649 2.614869 4.899558 9.648828 9.151674 7.132576 3.074555 1.082923 0.000000 2.900248 3.875881 4.598787 4.512483 3.671244 2.663469 5.803382 5.686081 6.711421 6.764271 8.049102 8.333985 9.060735 9.022205 7.965716 6.202450 2.841607 4.486334 2.633489 6.002476 10.035302 9.974945 8.190795 4.157803 1.083568 1.844410 0.000000 2.893250 3.295848 3.503913 3.358803 2.970637 2.610814 4.530118 4.326510 5.206378 5.295174 6.530065 6.892015 7.454256 7.392223 6.391961 5.048324 3.399573 4.017163 3.174583 4.715970 8.416311 8.320641 6.658554 3.532632 1.082656 1.845356 1.844746 0.000000 1.6591034 0.3539810 0.3126280 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= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 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. NBasis= 421 RedAO= T EigKep= 1.02D-06 NBF= 421 NBsUse= 415 1.00D-06 EigRej= 7.19D-07 NBFU= 415 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= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 1 0.7922 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Direct CPHF calculation. 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. 8667 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 4.30D-14 1.15D-09 XBig12= 4.09D-01 1.06D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.30D-14 1.15D-09 XBig12= 3.09D-02 2.79D-02. 81 vectors produced by pass 2 Test12= 4.30D-14 1.15D-09 XBig12= 1.35D-03 9.27D-03. 81 vectors produced by pass 3 Test12= 4.30D-14 1.15D-09 XBig12= 2.50D-05 8.35D-04. 81 vectors produced by pass 4 Test12= 4.30D-14 1.15D-09 XBig12= 3.61D-07 7.00D-05. 81 vectors produced by pass 5 Test12= 4.30D-14 1.15D-09 XBig12= 3.03D-09 4.38D-06. 81 vectors produced by pass 6 Test12= 4.30D-14 1.15D-09 XBig12= 2.58D-11 3.21D-07. 47 vectors produced by pass 7 Test12= 4.30D-14 1.15D-09 XBig12= 1.83D-13 2.53D-08. 6 vectors produced by pass 8 Test12= 4.30D-14 1.15D-09 XBig12= 1.22D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 620 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 358.997 63.131 267.755 11.267 -20.784 154.846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 0.02032 -0.01041 0.01163 -0.02064 0.04452 -0.01158 -0.01055 0.01623 -0.01029 0.01003 -0.00658 0.00042 0.00671 -0.00536 0.00560 0.00086 -0.00103 0.00096 0.01015 -0.00188 -0.00075 0.00037 -0.00057 -0.00475 0.24707 -0.01153 -0.01040 -0.01196 22.83873 -11.70100 13.07502 -23.19958 50.05145 -13.01313 -11.85623 18.24443 -11.57081 11.27876 -7.39165 1.85508 7.54494 -6.02326 6.29161 3.85776 -4.59977 4.28499 45.34734 -8.41300 -3.33150 1.66413 -2.55876 -21.24450 277.75062 -51.53900 -46.49965 -53.47806 8.14943 -4.17521 4.66549 -8.27819 17.85960 -4.64341 -4.23060 6.51007 -4.12875 4.02454 -2.63753 0.66194 2.69222 -2.14925 2.24500 1.37654 -1.64131 1.52899 16.18106 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-0.000053311 0.000262214 -0.000152377 0.000087729 -0.000281167 -0.000131914 -0.000031424 0.000032005 -0.000005976 -0.000015577 0.000034783 0.000009738 -0.000016255 0.000034872 0.000002934 -0.000003503 0.000093285 0.000079761 -0.000053175 0.000020630 0.000015129 -0.000011289 -0.000000626 -0.000016514 0.000000813 -0.000014644 0.000005401 -0.000008429 0.000013510 0.000007027 -0.000000596 0.000003740 -0.000025070 0.000060050 -0.001554032 0.000486795 0.003436924 0.000071908 -0.000023710 -0.000117409 0.000059298 0.000011023 -0.000081512 0.000065319 -0.000034090 -0.000242122 0.003436924 0.000576879 (Enter /opt/software/gaussian/g16/l716.exe) 0.7962 open 1 1 1 -579.238664185498 -579.238665032433 -0.000000846935 -579.238665222930 -0.000000190497 -579.238665287401 -0.000000064471 -579.238665342864 -0.000000055463 -579.238665357443 -0.000000014579 -579.238665361439 -0.000000003996 -579.238665362300 -0.000000000862 -579.238665362633 -0.000000000333 -579.238665362766 -0.000000000133 -579.238665362813 -0.000000000047 -579.238665362820 -0.000000000007 -579.238665362817 0.000000000003 -579.238665363 13 0.7960 5.767890748542e+02 -3.095485745787e+03 1.063303128630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2683966150 LenY= 2683775613 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. 0.7960 (Enter /opt/software/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 0.02085 -0.01101 0.01245 -0.02243 0.04798 -0.01547 -0.01133 0.01788 -0.01126 0.01087 -0.00715 0.00045 0.00734 -0.00585 0.00614 0.00093 -0.00108 0.00101 0.01050 -0.00207 -0.00082 0.00040 -0.00063 -0.00514 0.24262 -0.01108 -0.00981 -0.01154 23.43513 -12.37454 13.99658 -25.21737 53.93766 -17.38953 -12.73983 20.10532 -12.65391 12.22290 -8.04242 2.01266 8.25090 -6.57520 6.90106 4.13939 -4.83152 4.51187 46.94426 -9.27410 -3.65156 1.80381 -2.81689 -22.98862 272.74997 -49.53611 -43.85054 -51.56561 8.36224 -4.41554 4.99433 -8.99818 19.24630 -6.20502 -4.54589 7.17408 -4.51523 4.36144 -2.86974 0.71817 2.94413 -2.34620 2.46247 1.47704 -1.72401 1.60995 16.75088 -3.30923 -1.30297 0.64364 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24.22571 24.23112 24.28296 24.28581 -3.45461118e-01 -1.22508095e-01 5.89312709e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8781 -0.3114 0.1498 0.9436 -63.7453 -78.8894 -96.6896 3.1994 3.0404 -3.4170 16.0294 0.8854 -16.9148 3.1994 3.0404 -3.4170 1460.0998 -199.5590 11.7349 553.2103 -97.0022 -46.7937 672.7744 -81.7371 -4.8885 26.3637 -23959.2457 -1648.3890 -331.0060 1128.0412 581.4221 829.7235 4.8077 -75.1738 55.2599 -4636.2118 -5345.1468 -386.5554 -184.2812 35.5233 329.6263 0 -579.2386654 0.795996 0. 0.751011 7.15E-9 3.699E-6 11.9174911,0.6582413,-12.5757323,2.3786541,2.2604399,-2.5404548 C01 [X(C15H13)] -0.3454611 -0.1225081 0.0589313 -0.000004119 0.000002567 0.000000795 0.000003613 0.000002001 0.000002014 -0.000004214 -0.000001291 0.000000068 0.000002772 -0.000000727 0.000000845 -0.000007555 -0.000008934 0.000001421 0.000014874 0.000003174 -0.000017967 0.000003726 0.000001681 0.000001399 0.000000603 -0.000000796 -0.000000629 -0.000001537 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AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9;25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.3/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s6;s8;s13;s14;s15;s5;;s25;s25;s25;/rC:-9.3404,-1.5546,-.3114;-8.0117,-1.5234,-.058;-7.2743,-.2868,-.1054;-7.9692,.9139,-.4902;-9.3596,.8396,-.7875;-10.0693,-.337,-.5955;-5.9182,-.2296,.1843;-7.2542,2.1111,-.5733;-5.887,2.17,-.2805;-5.2014,.9744,.11;-3.8081,1.0456,.4077;-3.2944,.1367,.7025;-3.1344,2.2297,.3241;-3.8152,3.4196,-.0639;-5.1473,3.3903,-.3564;-5.3969,-1.1375,.473;-9.8855,-2.4906,-.2686;-7.4722,-2.4339,.1807;-11.0765,-.4176,-.9862;-7.7722,3.0189,-.8676;-2.0761,2.2722,.5526;-3.2649,4.3511,-.1254;-5.6688,4.2944,-.6521;-9.8723,1.7404,-1.1071;-10.9782,-.0783,1.4188;-11.5859,.8053,1.2683;-11.5053,-1.0169,1.5421;-10.0651,.0465,1.987; Gaussian 16 GINC-NODE009 QSB14101 Me-anthracene (2 pos) radical - 15 as ts ES64L-G16RevC.01 UM062X 6-311++G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311++G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9;25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.3/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s6;s8;s13;s14;s15;s5;;s25;s25;s25;/rC:-9.3404,-1.5546,-.3114;-8.0117,-1.5234,-.058;-7.2743,-.2868,-.1054;-7.9692,.9139,-.4902;-9.3596,.8396,-.7875;-10.0693,-.337,-.5955;-5.9182,-.2296,.1843;-7.2542,2.1111,-.5733;-5.887,2.17,-.2805;-5.2014,.9744,.11;-3.8081,1.0456,.4077;-3.2944,.1367,.7025;-3.1344,2.2297,.3241;-3.8152,3.4196,-.0639;-5.1473,3.3903,-.3564;-5.3969,-1.1375,.473;-9.8855,-2.4906,-.2686;-7.4722,-2.4339,.1807;-11.0765,-.4176,-.9862;-7.7722,3.0189,-.8676;-2.0761,2.2722,.5526;-3.2649,4.3511,-.1254;-5.6688,4.2944,-.6521;-9.8723,1.7404,-1.1071;-10.9782,-.0783,1.4188;-11.5859,.8053,1.2683;-11.5053,-1.0169,1.5421;-10.0651,.0465,1.987; Me-anthracene (2 pos) radical - 15 as ts Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "2-Me-anthracene_d_sC5C25_15ts.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 25 25 25 2 6 17 3 18 4 7 5 8 6 24 19 25 10 16 9 20 10 15 11 12 13 14 21 15 22 23 26 27 28 1.353 1.4473 1.084 1.4405 1.0849 1.4397 1.3879 1.4238 1.3969 1.3874 1.0846 1.0833 2.225 1.4032 1.086 1.3994 1.0859 1.4324 1.4291 1.4266 1.0848 1.3649 1.4248 1.0835 1.3641 1.0836 1.0848 1.0829 1.0836 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 19 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 6 6 6 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 24 24 5 19 25 19 25 25 10 16 16 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.7923 120.4205 118.7489 121.0866 120.672 118.2403 118.5328 121.9192 119.5374 118.9272 118.9207 122.1486 120.9855 118.6771 120.2182 118.8862 118.4515 97.2258 119.2603 103.6297 87.4392 121.5665 119.3405 119.0928 121.5797 119.2345 119.1852 119.3081 122.0424 118.6495 119.0847 122.0512 118.8638 118.5177 120.8369 120.6454 120.3539 120.2139 119.4322 120.4673 119.3871 120.1457 120.8286 118.5085 120.6629 101.436 101.5982 98.2784 116.7144 116.8883 116.7712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 17 17 2 2 2 17 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 4 24 24 24 1 1 1 5 5 5 19 19 19 3 3 16 16 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 6 6 25 25 25 25 25 25 25 25 25 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 18 3 18 5 19 25 5 19 25 4 7 4 7 5 8 5 8 10 16 10 16 6 24 6 24 9 20 9 20 1 19 25 1 19 25 26 27 28 26 27 28 26 27 28 9 11 9 11 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 23 -2.0256 178.3709 -179.7469 0.6496 8.8199 167.8663 -101.1323 -173.4214 -14.3749 76.6265 -2.8417 178.3472 176.7713 -2.0399 1.0163 -178.3202 179.8565 0.52 178.7131 -1.1172 -0.0864 -179.9167 5.852 -178.1094 -174.8339 1.2047 -0.5782 179.7196 -179.8924 0.4054 -10.6722 -169.5472 95.6831 173.3499 14.475 -80.2948 -177.4976 -56.852 62.7862 60.3759 -178.9785 -59.3404 -59.1358 61.5098 -178.852 -0.2945 179.8896 179.5362 -0.2797 0.1998 -179.7145 179.9022 -0.0121 0.2417 -179.9365 -179.8411 -0.0193 179.924 -0.0707 0.0092 -179.9855 -0.163 179.8355 -179.9794 0.0192 -0.0084 179.9958 179.9901 -0.0057 -0.0023 -179.9826 179.9935 0.0132 0.0018 179.9964 179.9819 -0.0235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.06685 0.00106 0.00837 0.01263 0.01381 0.01453 0.01571 0.01642 0.01708 0.01852 0.01921 0.01955 0.02160 0.02188 0.02221 0.02228 0.02290 0.02350 0.02408 0.02531 0.02772 0.02811 0.02842 0.03178 0.03436 0.03927 0.05235 0.05525 0.06160 0.06189 0.08893 0.10703 0.10797 0.11300 0.11351 0.11685 0.11760 0.12136 0.12175 0.12417 0.13530 0.17375 0.17739 0.18383 0.18843 0.19582 0.19751 0.20032 0.20120 0.23520 0.26412 0.30175 0.34311 0.34991 0.35531 0.35903 0.35967 0.36167 0.36207 0.36238 0.36356 0.36438 0.36455 0.36527 0.36582 0.36626 0.36687 0.37276 0.38457 0.40314 0.41773 0.42154 0.44083 0.46916 0.50080 0.51463 0.53065 0.54670 R13 R10 D9 D35 A48 1 -0.92994 0.12088 -0.11444 0.11115 0.10711 D6 D32 A21 A46 A47 Angle between quadratic step and forces= 127.86 degrees. 1 2 0.00003601 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.55684 2.73499 2.04854 2.72210 2.05007 2.72059 2.62266 2.69058 2.63983 2.62178 2.04959 2.04719 4.20460 2.65163 2.05230 2.64447 2.05199 2.70681 2.70053 2.69581 2.05004 2.57935 2.69242 2.04744 2.57779 2.04766 2.04997 2.04643 2.04765 2.04592 2.10822 2.10173 2.07256 2.11336 2.10612 2.06368 2.06879 2.12789 2.08632 2.07567 2.07556 2.13190 2.11160 2.07131 2.09820 2.07496 2.06737 1.69691 2.08149 1.80868 1.52610 2.12174 2.08288 2.07856 2.12197 2.08103 2.08017 2.08232 2.13004 2.07082 2.07842 2.13019 2.07457 2.06852 2.10900 2.10566 2.10057 2.09813 2.08449 2.10255 2.08370 2.09694 2.10886 2.06836 2.10596 1.77039 1.77322 1.71528 2.03705 2.04009 2.03804 -0.03535 3.11316 -3.13718 0.01134 0.15394 2.92982 -1.76509 -3.02677 -0.25089 1.33738 -0.04960 3.11275 3.08524 -0.03560 0.01774 -3.11227 3.13909 0.00908 3.11913 -0.01950 -0.00151 -3.14014 0.10214 -3.10860 -3.05143 0.02103 -0.01009 3.13670 -3.13971 0.00708 -0.18626 -2.95916 1.66999 3.02553 0.25264 -1.40141 -3.09792 -0.99225 1.09583 1.05376 -3.12376 -1.03568 -1.03211 1.07355 -3.12156 -0.00514 3.13967 3.13350 -0.00488 0.00349 -3.13661 3.13989 -0.00021 0.00422 -3.14048 -3.13882 -0.00034 3.14027 -0.00123 0.00016 -3.14134 -0.00285 3.13872 -3.14123 0.00033 -0.00015 3.14152 3.14142 -0.00010 -0.00004 -3.14129 3.14148 0.00023 0.00003 3.14153 3.14128 -0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00004 0.00003 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00002 -0.00002 0.00006 -0.00000 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00003 -0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00004 0.00003 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00002 -0.00002 0.00006 -0.00000 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 2.73500 2.04854 2.72210 2.05007 2.72059 2.62266 2.69057 2.63983 2.62179 2.04959 2.04719 4.20438 2.65163 2.05230 2.64447 2.05199 2.70681 2.70053 2.69581 2.05004 2.57935 2.69242 2.04744 2.57779 2.04766 2.04997 2.04643 2.04765 2.04593 2.10822 2.10173 2.07256 2.11336 2.10612 2.06368 2.06879 2.12789 2.08632 2.07567 2.07556 2.13190 2.11160 2.07131 2.09820 2.07495 2.06736 1.69694 2.08148 1.80866 1.52617 2.12174 2.08289 2.07856 2.12197 2.08103 2.08017 2.08232 2.13004 2.07082 2.07842 2.13020 2.07457 2.06852 2.10900 2.10566 2.10057 2.09813 2.08449 2.10255 2.08370 2.09694 2.10886 2.06836 2.10596 1.77041 1.77328 1.71527 2.03703 2.04007 2.03803 -0.03536 3.11315 -3.13717 0.01134 0.15397 2.92977 -1.76505 -3.02675 -0.25095 1.33741 -0.04961 3.11274 3.08523 -0.03561 0.01774 -3.11227 3.13909 0.00908 3.11913 -0.01950 -0.00151 -3.14014 0.10216 -3.10859 -3.05141 0.02103 -0.01009 3.13670 -3.13971 0.00708 -0.18631 -2.95911 1.66997 3.02550 0.25270 -1.40141 -3.09796 -0.99229 1.09579 1.05372 -3.12379 -1.03571 -1.03216 1.07351 -3.12159 -0.00514 3.13967 3.13350 -0.00488 0.00349 -3.13661 3.13988 -0.00021 0.00422 -3.14048 -3.13882 -0.00034 3.14027 -0.00123 0.00016 -3.14134 -0.00285 3.13872 -3.14123 0.00033 -0.00015 3.14152 3.14142 -0.00010 -0.00004 -3.14129 3.14148 0.00023 0.00003 3.14153 3.14128 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000205 0.000036 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.785127e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 25 25 25 2 6 17 3 18 4 7 5 8 6 24 19 25 10 16 9 20 10 15 11 12 13 14 21 15 22 23 26 27 28 1.353 1.4473 1.084 1.4405 1.0849 1.4397 1.3879 1.4238 1.3969 1.3874 1.0846 1.0833 2.225 1.4032 1.086 1.3994 1.0859 1.4324 1.4291 1.4266 1.0848 1.3649 1.4248 1.0835 1.3641 1.0836 1.0848 1.0829 1.0836 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 19 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 6 6 6 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 24 24 5 19 25 19 25 25 10 16 16 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.7923 120.4205 118.7489 121.0866 120.672 118.2403 118.5328 121.9192 119.5374 118.9272 118.9207 122.1486 120.9855 118.6771 120.2182 118.8862 118.4515 97.2258 119.2603 103.6297 87.4392 121.5665 119.3405 119.0928 121.5797 119.2345 119.1852 119.3081 122.0424 118.6495 119.0847 122.0512 118.8638 118.5177 120.8369 120.6454 120.3539 120.2139 119.4322 120.4673 119.3871 120.1457 120.8286 118.5085 120.6629 101.436 101.5982 98.2784 116.7144 116.8883 116.7712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 17 17 2 2 2 17 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 4 24 24 24 1 1 1 5 5 5 19 19 19 3 3 16 16 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 6 6 25 25 25 25 25 25 25 25 25 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 18 3 18 5 19 25 5 19 25 4 7 4 7 5 8 5 8 10 16 10 16 6 24 6 24 9 20 9 20 1 19 25 1 19 25 26 27 28 26 27 28 26 27 28 9 11 9 11 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 -2.0256 178.3709 -179.7469 0.6496 8.8199 167.8663 -101.1323 -173.4214 -14.3749 76.6265 -2.8417 178.3472 176.7713 -2.0399 1.0163 -178.3202 179.8565 0.52 178.7131 -1.1172 -0.0864 -179.9167 5.852 -178.1094 -174.8339 1.2047 -0.5782 179.7196 -179.8924 0.4054 -10.6722 -169.5472 95.6831 173.3499 14.475 -80.2948 -177.4976 -56.852 62.7862 60.3759 -178.9785 -59.3404 -59.1358 61.5098 -178.852 -0.2945 179.8896 179.5362 -0.2797 0.1998 -179.7145 179.9022 -0.0121 0.2417 -179.9365 -179.8411 -0.0193 179.924 -0.0707 0.0092 -179.9855 -0.163 179.8355 -179.9794 0.0192 -0.0084 179.9958 179.9901 -0.0057 -0.0023 -179.9826 179.9935 0.0132 0.0018 179.9964 179.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.353019 0.000000 2.432751 1.440474 0.000000 2.829386 2.475638 1.439672 0.000000 2.441202 2.816573 2.466334 1.423792 0.000000 1.447295 2.435212 2.838047 2.446613 1.387384 0.000000 3.703036 2.472875 1.387852 2.443120 3.732395 4.225007 0.000000 4.225860 3.748129 2.443206 1.396939 2.468872 3.730686 2.799492 0.000000 5.079261 4.266650 2.826845 2.440737 3.753101 4.886201 2.444312 1.399391 0.000000 4.868703 3.763589 2.435969 2.832722 4.256061 5.090487 1.403182 2.443849 1.432380 0.000000 6.154997 4.948365 3.748751 4.258894 5.682443 6.489980 2.475589 3.738020 2.461624 1.426562 0.000000 6.359425 5.058340 4.083101 4.886737 6.284991 6.914328 2.699477 4.604929 3.438304 2.165567 1.084837 0.000000 7.296523 6.166004 4.863796 5.076415 6.474689 7.451581 3.717182 4.218056 2.818882 2.427828 1.364935 2.132943 0.000000 7.438527 6.484106 5.070013 4.869930 6.157960 7.314898 4.219117 3.714603 2.429200 2.816181 2.420432 3.411177 1.424767 0.000000 6.483520 5.695427 4.255414 3.756838 4.943234 6.178633 3.740323 2.474366 1.429058 2.461045 2.806189 3.891019 2.421090 1.364108 0.000000 4.042273 2.695860 2.140722 3.428181 4.604445 4.859351 1.086029 3.885509 3.427414 2.151811 2.700839 2.469198 4.059494 4.853617 4.609888 0.000000 1.084040 2.119229 3.420757 3.913042 3.411243 2.186098 4.588749 5.309637 6.140759 5.838682 7.063759 7.161587 8.258958 8.474750 7.552721 4.746367 0.000000 2.122523 1.084851 2.175021 3.450263 3.900689 3.426945 2.697025 4.612192 4.890884 4.096105 5.058074 4.933016 6.370771 6.906317 6.294019 2.464340 2.455344 0.000000 2.182244 3.387830 3.905045 3.416715 2.137215 1.083326 5.292715 4.601584 5.841561 6.136385 7.544061 7.982452 8.473601 8.264434 7.074746 5.908019 2.496181 4.291538 0.000000 4.866715 4.620030 3.428777 2.147601 2.697253 4.075757 3.885357 1.085865 2.149271 3.426981 4.608070 5.551832 4.853093 4.057657 2.699950 4.971372 5.931198 5.560663 4.768777 0.000000 8.255912 7.071760 5.831179 6.136826 7.543024 8.486218 4.599590 5.301461 3.902208 3.412872 2.127283 2.463131 1.083459 2.172774 3.392358 4.760274 9.183950 7.169631 9.518869 5.917752 0.000000 8.474798 7.552808 6.130702 5.837577 7.064942 8.276297 5.302640 4.596958 3.414166 3.899623 3.391957 4.295005 2.172382 1.083575 2.125922 5.918433 9.521595 7.989391 9.192433 4.758270 2.488889 0.000000 6.914249 6.299844 4.885071 4.092157 5.057228 6.388764 4.607344 2.699332 2.167675 3.438172 3.890980 4.975804 3.411589 2.132349 1.084797 5.553813 7.997726 7.015333 7.180321 2.469368 4.295049 2.461514 0.000000 3.431197 3.900632 3.444244 2.164626 1.084596 2.148452 4.602531 2.697612 4.092737 4.887234 6.289038 7.008245 6.905626 6.371561 5.060819 5.550510 4.313338 4.984288 2.474164 2.470268 7.988609 7.171935 4.939575 0.000000 2.802725 3.615138 4.010637 3.699004 2.886206 2.224978 5.210541 4.757085 5.819080 6.015944 7.327689 7.720073 8.249246 8.108127 7.012961 5.759065 3.140223 4.401507 2.430788 5.009747 9.247767 9.027581 7.183169 3.303080 0.000000 3.620319 4.467307 4.655070 4.023031 3.030500 2.660586 5.862465 4.884721 6.061202 6.490884 7.828952 8.337643 8.622573 8.306222 7.125862 6.535337 4.014585 5.347649 2.614869 4.899558 9.648828 9.151674 7.132576 3.074555 1.082923 0.000000 2.900248 3.875881 4.598787 4.512483 3.671244 2.663469 5.803382 5.686081 6.711421 6.764271 8.049102 8.333985 9.060735 9.022205 7.965716 6.202450 2.841607 4.486334 2.633489 6.002476 10.035302 9.974945 8.190795 4.157803 1.083568 1.844410 0.000000 2.893250 3.295848 3.503913 3.358803 2.970637 2.610814 4.530118 4.326510 5.206378 5.295174 6.530065 6.892015 7.454256 7.392223 6.391961 5.048324 3.399573 4.017163 3.174583 4.715970 8.416311 8.320641 6.658554 3.532632 1.082656 1.845356 1.844746 0.000000 1.6591034 0.3539810 0.3126280 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. NBasis= 421 RedAO= T EigKep= 1.02D-06 NBF= 421 NBsUse= 415 1.00D-06 EigRej= 7.19D-07 NBFU= 415 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= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -579.238665362810 -579.238665363 1 0.7960 5.767890750573e+02 -3.095485745244e+03 1.063303127884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2683966150 LenY= 2683775613 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. 0.7960 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 8667 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.30D-14 1.15D-09 XBig12= 5.99D+02 9.68D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.30D-14 1.15D-09 XBig12= 5.01D+01 6.74D-01. 84 vectors produced by pass 2 Test12= 4.30D-14 1.15D-09 XBig12= 1.45D+00 2.73D-01. 84 vectors produced by pass 3 Test12= 4.30D-14 1.15D-09 XBig12= 2.37D-02 1.86D-02. 84 vectors produced by pass 4 Test12= 4.30D-14 1.15D-09 XBig12= 2.46D-04 1.53D-03. 84 vectors produced by pass 5 Test12= 4.30D-14 1.15D-09 XBig12= 2.05D-06 1.28D-04. 84 vectors produced by pass 6 Test12= 4.30D-14 1.15D-09 XBig12= 1.57D-08 7.27D-06. 45 vectors produced by pass 7 Test12= 4.30D-14 1.15D-09 XBig12= 1.14D-10 5.85D-07. 7 vectors produced by pass 8 Test12= 4.30D-14 1.15D-09 XBig12= 7.58D-13 5.74D-08. 3 vectors produced by pass 9 Test12= 4.30D-14 1.15D-09 XBig12= 5.67D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 643 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.144 80.167 241.440 -5.310 -19.111 141.116 362.178 63.612 266.990 9.749 -20.669 156.188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 0.02085 -0.01101 0.01245 -0.02243 0.04798 -0.01547 -0.01133 0.01788 -0.01126 0.01087 -0.00715 0.00045 0.00734 -0.00585 0.00614 0.00093 -0.00108 0.00101 0.01050 -0.00207 -0.00082 0.00040 -0.00063 -0.00514 0.24262 -0.01108 -0.00981 -0.01154 23.43515 -12.37453 13.99656 -25.21739 53.93773 -17.38962 -12.73982 20.10536 -12.65390 12.22287 -8.04237 2.01264 8.25085 -6.57515 6.90102 4.13939 -4.83152 4.51188 46.94429 -9.27412 -3.65155 1.80379 -2.81687 -22.98865 272.75007 -49.53615 -43.85057 -51.56564 8.36224 -4.41554 4.99432 -8.99819 19.24632 -6.20505 -4.54588 7.17409 -4.51523 4.36142 -2.86972 0.71816 2.94411 -2.34618 2.46246 1.47704 -1.72401 1.60995 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