Gaussian 09 GINC-KIMIK2183 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm)nosymm empiricaldispersion=gd3 scf=maxcyc=512 240.21399999999988 0 2 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0019,-.0019,-.0958;-.036,-1.1621,-.9608;-.0244,-.7267,-2.3232;-.1458,-2.5316,-.6676;-.0805,-1.6315,-3.3662;-.1968,-3.4491,-1.7119;-.2064,-2.8811,.3564;-.1564,-2.9929,-3.0364;-.0746,-1.323,-4.4043;-.2759,-4.5108,-1.5174;-.003,-.0052,1.3547;-.7401,.9538,2.0864;.7303,-.9684,2.0834;-.7448,.9403,3.4752;-1.351,1.6774,1.5566;.7301,-.9625,3.473;1.3376,-1.6938,1.5521;-.0059,-.0115,4.1973;-1.3383,1.6753,4.0129;1.316,-1.705,4.0086;.0348,1.1631,-.9545;.1412,2.5312,-.6538;.029,.7349,-2.3191;.1954,3.4542,-1.6931;.1964,2.8759,.3723;.0885,1.6451,-3.3572;.1613,3.0049,-3.0202;.0869,1.3419,-4.3968;.2718,4.5149,-1.4928;.016,.0076,5.7046;.7732,.7133,6.0715;-.9483,.3262,6.1143;.2595,-.9771,6.1155;.2038,3.726,-3.8096;-.1969,-3.71,-3.8295; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4102.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=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 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4477 1.4505 1.4477 1.4303 1.4048 1.382 1.4626 1.391 1.0838 1.4028 1.083 1.4015 1.0822 1.07 1.4136 1.413 1.3889 1.0851 1.3897 1.085 1.4047 1.087 1.4038 1.0869 1.5076 1.4048 1.4302 1.391 1.0838 1.3819 1.4015 1.0822 1.4028 1.0829 1.07 1.0982 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.5617 106.9245 126.5137 108.9639 131.1815 119.7506 121.2837 107.5697 131.1379 119.2868 121.0666 119.6399 117.3941 122.4609 120.1436 119.5869 120.9903 119.4207 122.661 118.5679 118.7669 121.0955 121.1218 117.7827 120.8461 119.5518 119.5253 120.8457 119.588 119.5066 121.2555 119.332 119.4105 121.2582 119.3249 119.4158 118.005 120.8638 121.12 131.1963 108.9601 119.7421 119.2893 121.0766 119.6279 107.5785 131.1252 121.2886 119.5926 120.9842 119.4213 117.4028 122.4542 120.1418 122.6488 118.7868 118.5606 110.6175 111.4048 111.5419 107.1757 107.4155 108.4972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 179.8999 3.7117 -0.1453 -176.3335 -140.8034 39.0683 39.2504 -140.8779 -176.4651 -0.2316 3.4897 179.7232 -178.5819 0.4564 -1.8857 177.1526 177.9753 -1.0812 2.1281 -176.9284 0.3238 179.8879 -178.4587 1.1053 -0.5948 178.3824 178.3139 -2.7089 -0.8628 179.6702 178.2074 -1.2596 0.9925 -179.7668 -178.5821 0.6586 -0.7335 -179.9728 178.7419 -0.4973 179.5629 2.7645 -0.313 -177.1114 179.7028 2.5272 -0.4214 -177.5969 0.8657 -178.6117 177.6649 -1.8125 0.6232 -178.9998 177.801 -1.822 -0.6606 178.1397 178.8165 -2.3833 -0.0809 -178.8779 179.5418 0.7448 -84.1699 34.9318 156.3375 94.5927 -146.3056 -24.8999 177.9995 -1.0928 2.1027 -176.9897 0.5103 -178.5881 177.2468 -1.8516 -0.8622 179.6522 178.2435 -1.2421 -178.5517 1.0378 0.3073 179.8968 -0.7162 -179.9907 178.7775 -0.497 0.9835 -179.7405 -178.6159 0.6601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 205 210 0.10000e-02 0.10000e-05 F 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 330 RedAO= T EigKep= 3.24D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Berny optimization. local minimum Step number 5 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00659 0.01448 0.01471 0.01584 0.01613 0.01662 0.01773 0.01800 0.01810 0.01841 0.01932 0.01950 0.02057 0.02060 0.02061 0.02082 0.02091 0.02099 0.02111 0.02114 0.02114 0.02143 0.02146 0.02148 0.02151 0.02162 0.02163 0.02207 0.02209 0.03001 0.07049 0.07177 0.13044 0.15970 0.15987 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.16359 0.21407 0.21999 0.22001 0.22551 0.22592 0.23040 0.24117 0.24448 0.24954 0.24982 0.24992 0.25000 0.25007 0.26317 0.31674 0.33883 0.34239 0.34299 0.34656 0.35016 0.35161 0.35171 0.35391 0.35456 0.35490 0.35541 0.35641 0.35690 0.35725 0.35847 0.36935 0.37230 0.37806 0.38270 0.38708 0.39737 0.41280 0.41374 0.41853 0.43015 0.43870 0.43982 0.44211 0.44630 0.45002 0.45313 0.45931 0.46156 0.46201 0.47608 0.48188 0.51704 -1.13265782e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.73890 2.74929 2.73896 2.70118 2.65249 2.62504 2.76442 2.63934 2.05091 2.65007 2.05438 2.64954 2.05331 2.05317 2.66894 2.66748 2.62770 2.05107 2.62923 2.05100 2.65188 2.05552 2.65021 2.05533 2.85209 2.65247 2.70110 2.63935 2.05095 2.62505 2.64954 2.05331 2.65007 2.05437 2.05316 2.07559 2.07012 2.06915 2.20832 1.86774 2.20712 1.89937 2.29556 2.08668 2.10799 1.87912 2.29594 2.07963 2.10678 2.09665 2.07669 2.10647 2.10000 2.10971 2.08599 2.08746 2.10512 2.08842 2.08958 2.11657 2.11742 2.04920 2.11322 2.08204 2.08697 2.11312 2.08269 2.08670 2.11735 2.08244 2.08335 2.11751 2.08237 2.08329 2.05594 2.11144 2.11560 2.29549 1.89941 2.08672 2.07962 2.10679 2.09665 1.87909 2.29599 2.10799 2.10971 2.08599 2.08746 2.07670 2.10646 2.10000 2.10511 2.08959 2.08842 1.93660 1.94532 1.94661 1.86989 1.87324 1.88878 3.13955 0.06004 -0.00258 -3.08208 -2.45187 0.68691 0.69036 -2.45405 -3.08287 -0.00319 0.05819 3.13787 -3.11915 0.00721 -0.03099 3.09537 3.10792 -0.01676 0.03390 -3.09078 0.00667 3.14049 -3.11553 0.01829 -0.00913 3.11527 3.11498 -0.04381 -0.01345 3.13651 3.11133 -0.02189 0.01428 -3.13985 -3.11957 0.00949 -0.01105 -3.14010 3.12217 -0.00688 3.13673 0.04217 -0.00216 -3.09671 3.13972 0.03780 -0.00458 -3.10651 0.00889 -3.12249 3.10331 -0.02807 0.00480 -3.12939 3.10664 -0.02756 -0.00857 3.11175 3.12280 -0.04006 0.00178 -3.11849 3.13597 0.01570 -1.46703 0.61539 2.72864 1.65256 -2.54820 -0.43495 3.10797 -0.01704 0.03375 -3.09126 0.00759 -3.11903 3.09590 -0.03071 -0.01353 3.13642 3.11158 -0.02166 -3.11601 0.01790 0.00651 3.14043 -0.01085 -3.14003 3.12238 -0.00679 0.01420 -3.13980 -3.11974 0.00944 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 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 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0.00001 -0.00002 0.00004 0.00005 -0.00009 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00003 0.00005 -0.00008 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00007 0.00007 -0.00009 -0.00008 -0.00016 -0.00015 -0.00001 -0.00005 0.00005 0.00001 -0.00007 -0.00007 -0.00007 -0.00007 0.00006 0.00006 0.00006 0.00006 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00006 0.00004 0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00006 0.00002 -0.00005 0.00000 -0.00003 0.00001 0.00001 0.00005 0.00000 0.00004 -0.00002 0.00006 -0.00001 0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00008 -0.00007 -0.00003 0.00005 -0.00004 0.00004 0.00003 -0.00005 0.00001 -0.00007 0.00066 0.00063 0.00064 0.00074 0.00072 0.00072 0.00000 0.00001 0.00004 0.00005 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00007 -0.00004 0.00002 0.00001 -0.00003 0.00005 0.00005 -0.00010 -0.00002 0.00002 0.00001 -0.00005 0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00006 -0.00002 -0.00004 0.00005 0.00004 -0.00009 0.00000 -0.00002 0.00002 -0.00005 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00007 0.00006 -0.00015 -0.00014 -0.00022 -0.00021 -0.00001 -0.00004 0.00005 0.00001 -0.00007 -0.00007 -0.00007 -0.00006 0.00007 0.00006 0.00006 0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00006 0.00005 0.00008 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00006 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00006 0.00000 0.00007 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00008 -0.00005 -0.00003 0.00004 -0.00004 0.00003 0.00002 -0.00004 0.00000 -0.00007 0.00071 0.00068 0.00069 0.00078 0.00074 0.00076 0.00000 0.00001 0.00003 0.00005 0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 2.73888 2.74926 2.73892 2.70121 2.65247 2.62508 2.76441 2.63938 2.05093 2.65006 2.05435 2.64954 2.05327 2.05317 2.66896 2.66749 2.62768 2.05106 2.62922 2.05099 2.65188 2.05553 2.65021 2.05533 2.85207 2.65245 2.70112 2.63938 2.05097 2.62509 2.64954 2.05328 2.65006 2.05434 2.05317 2.07559 2.07013 2.06914 2.20831 1.86778 2.20709 1.89934 2.29563 2.08664 2.10802 1.87913 2.29591 2.07968 2.10683 2.09654 2.07667 2.10648 2.10001 2.10967 2.08603 2.08746 2.10515 2.08840 2.08957 2.11654 2.11742 2.04921 2.11321 2.08206 2.08696 2.11310 2.08272 2.08668 2.11734 2.08245 2.08335 2.11750 2.08237 2.08329 2.05596 2.11141 2.11561 2.29555 1.89939 2.08668 2.07967 2.10684 2.09656 1.87909 2.29596 2.10800 2.10966 2.08603 2.08746 2.07668 2.10648 2.10000 2.10514 2.08957 2.08840 1.93657 1.94531 1.94661 1.86988 1.87327 1.88880 3.13956 0.06005 -0.00251 -3.08202 -2.45202 0.68677 0.69014 -2.45426 -3.08288 -0.00323 0.05823 3.13788 -3.11922 0.00714 -0.03105 3.09532 3.10799 -0.01669 0.03396 -3.09072 0.00669 3.14047 -3.11552 0.01827 -0.00909 3.11534 3.11503 -0.04374 -0.01346 3.13648 3.11133 -0.02192 0.01431 -3.13986 -3.11951 0.00951 -0.01109 -3.14010 3.12215 -0.00686 3.13673 0.04221 -0.00216 -3.09668 3.13971 0.03785 -0.00459 -3.10644 0.00891 -3.12246 3.10330 -0.02807 0.00480 -3.12937 3.10656 -0.02761 -0.00860 3.11179 3.12277 -0.04003 0.00180 -3.11853 3.13597 0.01563 -1.46632 0.61606 2.72934 1.65334 -2.54746 -0.43419 3.10797 -0.01703 0.03378 -3.09121 0.00759 -3.11905 3.09588 -0.03076 -0.01353 3.13641 3.11157 -0.02168 -3.11602 0.01788 0.00653 3.14043 -0.01088 -3.14003 3.12236 -0.00679 0.01422 -3.13981 -3.11971 0.00945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000983 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.043856e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4494 1.4549 1.4494 1.4294 1.4036 1.3891 1.4629 1.3967 1.0853 1.4024 1.0871 1.4021 1.0866 1.0865 1.4123 1.4116 1.3905 1.0854 1.3913 1.0853 1.4033 1.0877 1.4024 1.0876 1.5093 1.4036 1.4294 1.3967 1.0853 1.3891 1.4021 1.0866 1.4024 1.0871 1.0865 1.0984 1.0955 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.5275 107.0137 126.4588 108.8258 131.526 119.5582 120.7792 107.6658 131.5477 119.1541 120.7097 120.1291 118.9858 120.6916 120.3211 120.8777 119.5182 119.6024 120.6143 119.6576 119.7243 121.2704 121.3192 117.4103 121.0786 119.2922 119.5747 121.0726 119.3295 119.5591 121.3152 119.315 119.3672 121.3241 119.3108 119.3637 117.7967 120.9766 121.2152 131.5221 108.8282 119.5603 119.1534 120.7104 120.1293 107.664 131.5503 120.7787 120.8775 119.5183 119.6025 118.9862 120.6913 120.321 120.6136 119.7247 119.6578 110.9589 111.4587 111.5327 107.1367 107.3287 108.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 179.8828 3.4402 -0.1478 -176.5904 -140.4816 39.3571 39.5548 -140.6065 -176.6355 -0.1826 3.3339 179.7868 -178.7141 0.413 -1.7753 177.3518 178.0709 -0.9601 1.9423 -177.0888 0.3821 179.9366 -178.5066 1.048 -0.5229 178.4919 178.475 -2.5102 -0.7705 179.7087 178.2663 -1.2545 0.8181 -179.9002 -178.7382 0.5435 -0.6332 -179.9145 178.8871 -0.3941 179.7211 2.4164 -0.1236 -177.4284 179.8926 2.1656 -0.2627 -177.9897 0.5094 -178.9054 177.8066 -1.6082 0.2752 -179.3009 177.9971 -1.579 -0.4911 178.2904 178.9235 -2.295 0.1021 -178.6763 179.678 0.8995 -84.0549 35.2591 156.3398 94.6848 -146.0013 -24.9206 178.0735 -0.9763 1.9337 -177.1162 0.4347 -178.7071 177.3821 -1.7597 -0.7751 179.7034 178.2804 -1.2412 -178.5343 1.0258 0.373 179.9331 -0.6219 -179.9102 178.8992 -0.389 0.8138 -179.8975 -178.748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0308051879 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 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AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0014,-.002,-.095;-.0379,-1.1643,-.9601;-.026,-.7269,-2.3209;-.1449,-2.5343,-.674;-.082,-1.644,-3.3628;-.1964,-3.4477,-1.7293;-.203,-2.8833,.352;-.159,-3.0113,-3.0612;-.0738,-1.3097,-4.3972;-.2744,-4.51,-1.5145;-.0024,-.005,1.3599;-.7409,.9486,2.0945;.7318,-.9629,2.0921;-.7436,.9385,3.485;-1.3499,1.673,1.5629;.729,-.9597,3.4834;1.3366,-1.6899,1.5596;-.0059,-.0108,4.2089;-1.3369,1.6754,4.0218;1.3141,-1.704,4.0188;.037,1.1649,-.9538;.1425,2.5334,-.66;.0289,.7349,-2.3169;.1966,3.4526,-1.7102;.1973,2.877,.368;.0875,1.6576,-3.3537;.1631,3.0233,-3.0445;.0823,1.3289,-4.3899;.2733,4.5137,-1.4895;.0163,.0088,5.7179;.7705,.7149,6.0906;-.9498,.3218,6.1288;.2603,-.9762,6.129;.2078,3.7545,-3.8469;-.2016,-3.7382,-3.8676; 0.000000 1.449366 0.000000 2.341137 1.429405 0.000000 2.601592 1.403636 2.448041 0.000000 3.658042 2.450515 1.389112 2.833062 0.000000 3.818660 2.414745 2.789592 1.396680 2.436191 0.000000 2.922758 2.168868 3.438856 1.085296 3.917945 2.156456 0.000000 4.228415 2.800168 2.405046 2.434440 1.402358 1.402074 3.415864 0.000000 4.497209 3.440402 2.157101 3.920085 1.087129 3.421122 5.004802 2.165128 0.000000 4.734107 3.399592 3.876028 2.150990 3.415749 1.086563 2.476888 2.156739 4.311858 0.000000 1.454863 2.593730 3.750992 3.248702 4.999623 4.629568 3.056263 5.348684 5.903543 5.350791 0.000000 2.498899 3.780124 4.776475 4.488966 6.077683 5.852035 4.243814 6.526999 6.905662 6.560473 1.412341 0.000000 2.498829 3.154211 4.483813 3.299888 5.557175 4.651813 2.755025 5.616612 6.548357 5.157758 1.411570 2.413048 0.000000 3.775128 4.967756 6.082536 5.451252 7.348426 6.835759 4.971386 7.667856 8.223919 7.409580 2.440457 1.390521 2.780673 0.000000 2.715235 4.017064 4.753565 4.914971 6.072268 6.196044 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3.779901 4.512599 2.918127 4.968066 4.019424 5.295024 5.187003 5.881149 0.000000 2.601569 3.714200 3.662872 5.075822 4.980534 6.085398 5.521268 6.049842 5.364987 7.107274 3.247244 3.298369 4.488339 4.528776 2.812254 5.451011 4.918182 5.495520 4.984391 6.420202 1.403628 0.000000 2.341158 2.335015 1.462870 3.662908 2.600993 4.229721 4.502052 3.824080 2.918686 5.314591 3.750659 4.483203 4.776615 5.856660 4.223043 6.083244 4.755724 6.568356 6.552059 6.909482 1.429360 2.448020 0.000000 3.818656 4.683237 4.229720 6.085424 5.364985 6.911494 6.675012 6.613126 5.474700 7.978870 4.628183 4.650205 5.851498 5.847604 4.033811 6.835579 6.199671 6.860842 6.194019 7.788458 2.414732 1.396682 2.789589 0.000000 2.922720 4.260382 4.502031 5.521272 5.868209 6.675002 5.774220 6.823392 6.348979 7.637658 3.054444 2.753082 4.242923 3.789242 2.295871 4.970733 4.855302 4.809610 4.140972 5.963246 2.168884 1.085315 3.438857 2.156477 0.000000 3.658064 3.702406 2.601026 4.980587 3.305876 5.365007 5.868239 4.684535 3.149546 6.446110 4.999035 5.556263 6.077719 6.926448 5.122448 7.349009 6.075028 7.744983 7.511831 8.194998 2.450475 2.833045 1.389119 2.436183 3.917954 0.000000 4.228433 4.682013 3.824104 6.049889 4.684532 6.613143 6.823417 6.043267 4.545440 7.699564 5.347659 5.615298 6.526738 6.914008 5.034007 7.668049 6.692484 7.864249 7.348497 8.576870 2.800148 2.434441 2.405055 1.402075 3.415887 1.402356 0.000000 4.497231 4.241944 2.918733 5.365050 3.149567 5.474736 6.349015 4.545462 2.643210 6.518264 5.903148 6.547565 6.905865 7.927755 6.132384 8.224707 6.788441 8.703002 8.537681 9.023420 3.440358 3.920067 2.157104 3.421115 5.004813 1.087127 2.165123 0.000000 4.734095 5.711076 5.314594 7.107301 6.446097 7.978875 7.637668 7.699556 6.518239 9.040335 5.349204 5.155912 6.559783 6.209799 4.474546 7.409139 6.993699 7.281490 6.404940 8.371607 3.399582 2.150995 3.876027 1.086565 2.476906 3.415745 2.156742 4.311859 0.000000 5.812859 6.780428 8.072471 6.881083 9.230371 8.212996 6.099627 9.285691 10.201069 8.532985 4.358024 3.819054 3.821277 2.535221 4.679658 2.537439 4.681909 1.509263 2.735880 2.739531 6.771104 6.860492 8.067522 8.189494 6.072850 9.220444 9.267596 10.193846 8.503274 0.000000 6.274589 7.341431 8.571223 7.560053 9.780434 8.911381 6.842987 9.924891 10.714741 9.285950 4.847146 4.278726 4.336346 3.021844 5.090530 3.098864 5.160741 2.161060 3.105405 3.230913 7.096712 7.019348 8.440139 8.287095 6.144123 9.515728 9.441803 10.520995 8.493232 1.098356 0.000000 6.303957 7.300187 8.564533 7.421831 9.731822 8.747976 6.648498 9.807746 10.687714 9.067708 4.873105 4.088061 4.557738 2.722629 4.778431 3.385029 5.491118 2.165086 2.534102 3.698803 7.200571 7.223051 8.512292 8.518586 6.405582 9.632173 9.627442 10.617160 8.781054 1.095463 1.765072 0.000000 6.305195 7.097876 8.458440 6.990912 9.521430 8.250467 6.101313 9.422190 10.536833 8.437857 4.874079 4.580903 4.064362 3.415372 5.519061 2.686824 4.748429 2.165610 3.744637 2.468460 7.402728 7.643418 8.620627 9.003963 6.931071 9.843198 10.007987 10.770031 9.390461 1.094945 1.766836 1.774539 0.000000 5.313412 5.708635 4.739897 7.052697 5.427863 7.517974 7.865146 6.821173 5.101795 8.600849 6.425685 6.638807 7.602662 7.911521 6.002119 8.730950 7.755390 8.894890 8.284076 9.637870 3.886569 3.413493 3.389824 2.157987 4.305365 2.157524 1.086487 2.488822 2.477541 10.273847 10.407183 10.613170 11.040921 0.000000 5.313395 3.886590 3.389815 3.413490 2.157525 2.157983 4.305338 1.086488 2.488825 2.477531 6.426749 7.602933 6.640203 8.730785 7.751786 7.913567 6.001345 8.897316 9.635316 8.284370 5.708561 7.052647 4.739865 7.517952 7.865122 5.427856 6.821165 5.101806 8.600838 10.294143 10.951742 10.815385 10.381476 7.503877 0.000000 0.5305463 0.2511849 0.1748825 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 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= 330 RedAO= T EigKep= 3.16D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 1 0.7734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 1 1 0.06215 -0.02253 0.01139 0.01677 -0.00883 -0.01062 -0.00230 0.01622 0.00056 0.00073 -0.02135 0.01766 0.01791 -0.00706 -0.00150 -0.00715 -0.00153 0.01189 0.00084 0.00085 -0.02252 0.01676 0.01137 -0.01061 -0.00230 -0.00883 0.01621 0.00056 0.00073 -0.00299 0.00320 0.00098 0.00067 -0.00236 -0.00236 69.87276 -25.33103 12.80086 18.84752 -9.92384 -11.93612 -10.29033 18.23721 2.51147 3.26553 -24.00045 19.85105 20.13001 -7.93232 -6.72413 -8.03570 -6.85144 13.36119 3.73713 3.77868 -25.32077 18.83951 12.78426 -11.93253 -10.28785 -9.92114 18.22728 2.51204 3.26281 -3.35994 14.32453 4.36406 3.01243 -10.54779 -10.55306 24.93234 -9.03874 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C 13 0.9985 -0.0554 0.0015 -0.0217 -0.3672 0.9299 0.0509 0.9285 0.3678 -0.0029 1.0E-4 0.0029 -1.57 0.037 1.534 -0.56 0.013 0.547 -0.524 0.012 0.512 9 H 1 0.9996 -0.0232 -0.0139 0.0131 0.8648 -0.502 0.0236 0.5016 0.8648 -0.0026 -6.0E-4 0.0032 -1.363 -0.322 1.685 -0.486 -0.115 0.601 -0.455 -0.107 0.562 10 H 1 0.7853 0.6191 0.0017 -0.6191 0.7852 0.0128 0.0066 -0.0111 0.9999 -0.0625 0.0263 0.0362 -8.383 3.526 4.857 -2.991 1.258 1.733 -2.796 1.176 1.62 11 C 13 -0.5853 0.5994 -0.546 -0.5195 0.2398 0.8201 0.6225 0.7637 0.171 -0.0508 -0.0429 0.0937 -6.816 -5.758 12.575 -2.432 -2.055 4.487 -2.274 -1.921 4.195 12 C 13 -0.5841 0.599 0.5478 0.5155 -0.2476 0.8203 0.627 0.7615 -0.1642 -0.0518 -0.0439 0.0958 -6.955 -5.894 12.849 -2.482 -2.103 4.585 -2.32 -1.966 4.286 13 C 13 0.7864 0.6177 -0.009 -0.6101 0.7789 0.1449 0.0965 -0.1084 0.9894 -0.0434 0.0183 0.0251 -5.829 2.456 3.373 -2.08 0.876 1.204 -1.944 0.819 1.125 14 C 13 0.8628 0.5038 0.0432 -0.1097 0.1032 0.9886 -0.4936 0.8577 -0.1443 -0.0042 -0.0019 0.0061 -2.258 -0.993 3.251 -0.806 -0.354 1.16 -0.753 -0.331 1.084 15 H 1 0.7959 0.6052 0.0126 -0.6 0.7915 -0.1165 -0.0805 0.0852 0.9931 -0.0433 0.0183 0.025 -5.812 2.454 3.358 -2.074 0.876 1.198 -1.939 0.819 1.12 16 C 13 0.8639 0.5026 -0.0312 0.1063 -0.1215 0.9869 -0.4922 0.8559 0.1584 -0.0042 -0.002 0.0062 -2.254 -1.041 3.295 -0.804 -0.371 1.176 -0.752 -0.347 1.099 17 H 1 -0.5884 0.8086 -4.0E-4 0.0086 0.0067 0.9999 0.8085 0.5883 -0.0109 -0.0562 -0.0506 0.1068 -7.541 -6.793 14.334 -2.691 -2.424 5.115 -2.515 -2.266 4.781 18 C 13 0.7723 0.6353 0.0013 -0.6113 0.7426 0.2736 0.1728 -0.2121 0.9618 -0.002 -7.0E-4 0.0028 -1.079 -0.39 1.469 -0.385 -0.139 0.524 -0.36 -0.13 0.49 19 H 1 0.7624 0.6471 -0.0013 -0.624 0.7346 -0.2662 -0.1713 0.2037 0.9639 -0.002 -7.0E-4 0.0027 -1.085 -0.362 1.447 -0.387 -0.129 0.516 -0.362 -0.121 0.483 20 H 1 0.9989 -0.0463 -0.0101 0.0249 0.3316 0.9431 0.0403 0.9423 -0.3324 -0.0727 0.0267 0.0459 -9.749 3.586 6.163 -3.479 1.28 2.199 -3.252 1.196 2.056 21 C 13 0.0918 0.3916 0.9156 0.0658 0.915 -0.3979 0.9936 -0.0968 -0.0582 -0.0745 -0.072 0.1465 -9.992 -9.662 19.653 -3.565 -3.448 7.013 -3.333 -3.223 6.556 22 C 13 0.0162 0.7062 0.7078 0.0334 0.7071 -0.7063 0.9993 -0.0351 0.0121 -0.0635 -0.0583 0.1217 -8.516 -7.821 16.337 -3.039 -2.791 5.829 -2.841 -2.609 5.449 23 C 13 0.9977 -0.067 -0.0142 0.067 0.9129 0.4027 -0.0141 -0.4027 0.9152 -0.0514 0.0226 0.0288 -6.896 3.03 3.866 -2.461 1.081 1.38 -2.3 1.011 1.29 24 C 13 0.1014 0.9115 -0.3986 0.987 -0.1423 -0.0742 0.1244 0.3859 0.9141 -0.0063 -0.0035 0.0098 -3.373 -1.856 5.229 -1.203 -0.662 1.866 -1.125 -0.619 1.744 25 H 1 0.9984 -0.0567 0.0074 0.0154 0.3908 0.9203 0.055 0.9187 -0.3911 -0.0395 0.0157 0.0238 -5.297 2.107 3.19 -1.89 0.752 1.138 -1.767 0.703 1.064 26 C 13 0.0329 0.6897 0.7233 0.0477 0.7218 -0.6904 0.9983 -0.0573 0.0091 -0.0807 -0.0735 0.1542 -10.831 -9.858 20.689 -3.865 -3.517 7.382 -3.613 -3.288 6.901 27 C 13 0.9985 -0.0541 0.0026 0.0173 0.3631 0.9316 0.0514 0.9302 -0.3635 -0.0029 1.0E-4 0.0029 -1.57 0.035 1.535 -0.56 0.012 0.548 -0.524 0.012 0.512 28 H 1 0.9996 -0.0226 0.0175 0.0106 0.8622 0.5064 -0.0265 -0.506 0.8621 -0.0026 -6.0E-4 0.0032 -1.362 -0.322 1.684 -0.486 -0.115 0.601 -0.454 -0.107 0.562 29 H 1 -0.6868 0.7268 0.0031 0.7216 0.6825 -0.1161 0.0865 0.0775 0.9932 -0.0022 9.0E-4 0.0013 -0.298 0.12 0.177 -0.106 0.043 0.063 -0.099 0.04 0.059 30 C 13 -0.6691 0.743 -0.0143 0.6881 0.612 -0.3898 0.2809 0.2707 0.9208 -0.0015 -8.0E-4 0.0023 -0.776 -0.425 1.201 -0.277 -0.152 0.429 -0.259 -0.142 0.401 31 H 1 0.7609 0.6327 0.144 -0.5591 0.7519 -0.3493 -0.3293 0.1853 0.9259 -0.0011 -0.001 0.0021 -0.586 -0.551 1.137 -0.209 -0.197 0.406 -0.196 -0.184 0.379 32 H 1 0.5723 0.7907 0.2173 0.8056 -0.4927 -0.3291 0.1532 -0.3634 0.919 -0.0011 -0.001 0.0021 -0.574 -0.555 1.129 -0.205 -0.198 0.403 -0.191 -0.185 0.376 33 H 1 0.0346 0.7051 0.7082 0.9985 -0.0539 0.0048 0.0416 0.707 -0.706 -0.0112 -0.0012 0.0124 -5.981 -0.62 6.602 -2.134 -0.221 2.356 -1.995 -0.207 2.202 34 H 1 1.11130344e-02 1.60226127e-02 5.44880774e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 6 6 6 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 6 1 1 6 1 1 1 1 1 -0.000013409 -0.000001450 -0.002981099 -0.000429577 -0.002599642 0.000212101 0.000326317 0.007400749 0.003358899 0.000118331 0.000931035 0.004075803 -0.000297483 -0.008697461 0.006149559 0.000541195 0.006804508 -0.006018941 0.000010613 0.000913286 0.001667027 0.000019113 0.000840529 -0.000189558 0.000120189 0.002075671 -0.001730061 -0.000152358 -0.002216613 0.001649175 0.000068485 -0.000033769 0.001013947 0.000510152 -0.001909403 -0.000132597 -0.000474805 0.001994120 -0.000175252 0.001166192 -0.001167980 0.001155521 0.000245870 -0.000064413 -0.000456061 -0.001167127 0.001188200 0.001177247 -0.000281503 0.000038436 -0.000466083 -0.000280716 -0.000321298 -0.001052453 -0.000158337 0.000278661 0.000426804 0.000119882 -0.000285038 0.000430415 0.000423799 0.002620258 0.000214411 -0.000112904 -0.000927883 0.004085581 -0.000352105 -0.007433024 0.003266954 -0.000511686 -0.006763891 -0.006030906 -0.000005501 -0.000947741 0.001629433 0.000261270 0.008659368 0.006170954 -0.000028107 -0.000865859 -0.000175712 -0.000108539 -0.002071744 -0.001761428 0.000146228 0.002210742 0.001660161 0.000529662 0.000633557 -0.000020456 0.000031813 -0.000021636 0.000600959 -0.000164589 -0.000184344 0.000388167 -0.000138702 -0.000141547 0.000337257 0.000586984 0.008695709 -0.009205037 -0.000548645 -0.008630094 -0.009274732 0.009274732 0.003029372 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7731 0.7731 0.7731 open 1 1 1 -771.201868576966 -771.201909747395 -0.000041170429 -771.201910051530 -0.000000304135 -771.201910516167 -0.000000464637 -771.201910560709 -0.000000044542 -771.201910566042 -0.000000005333 -771.201910567367 -0.000000001325 -771.201910567744 -0.000000000377 -771.201910568146 -0.000000000402 -771.201910568214 -0.000000000068 -771.201910568203 0.000000000011 -771.201910568 11 0.7731 7.636581412580e+02 -4.488650470816e+03 1.602285509533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=3001587920. IVT= 602900 IEndB= 602900 NGot= 5502926848 MDV= 2519471109 LenX= 2519471109 LenY= 2519361768 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7731 (Enter /mnt/data/applications/G09/g09/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 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 1 1 0.06323 -0.02251 0.01129 0.01689 -0.00897 -0.01069 -0.00232 0.01622 0.00057 0.00073 -0.02139 0.01777 0.01805 -0.00688 -0.00148 -0.00696 -0.00151 0.01155 0.00082 0.00083 -0.02250 0.01687 0.01128 -0.01068 -0.00232 -0.00897 0.01621 0.00057 0.00073 -0.00292 0.00310 0.00095 0.00065 -0.00236 -0.00236 71.08134 -25.30342 12.68944 18.98746 -10.08383 -12.01447 -10.36855 18.23821 2.55511 3.25029 -24.04092 19.97762 20.28619 -7.73561 -6.61993 -7.82928 -6.74421 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-0.626 1.742 7 H 1 -0.0368 -0.6936 0.7194 0.0473 0.7179 0.6946 0.9982 -0.0596 -0.0065 -0.0792 -0.0722 0.1515 -10.634 -9.692 20.326 -3.794 -3.458 7.253 -3.547 -3.233 6.78 8 C 13 0.9985 -0.0554 0.0018 -0.0249 -0.4192 0.9075 0.0496 0.9062 0.4199 -0.0029 -1.0E-4 0.003 -1.57 -0.044 1.613 -0.56 -0.016 0.576 -0.524 -0.015 0.538 9 H 1 0.9996 -0.0218 -0.0183 0.0085 0.843 -0.5378 0.0272 0.5374 0.8429 -0.0025 -7.0E-4 0.0033 -1.35 -0.4 1.75 -0.482 -0.143 0.625 -0.45 -0.133 0.584 10 H 1 0.7819 0.6234 0.0016 -0.6234 0.7818 0.0128 0.0067 -0.011 0.9999 -0.0612 0.0256 0.0356 -8.217 3.437 4.78 -2.932 1.227 1.705 -2.741 1.147 1.594 11 C 13 -0.5864 0.5999 -0.5444 -0.5209 0.2355 0.8205 0.6204 0.7647 0.1744 -0.0501 -0.0421 0.0922 -6.721 -5.646 12.367 -2.398 -2.015 4.413 -2.242 -1.883 4.125 12 C 13 -0.5847 0.5998 0.5462 0.5165 -0.244 0.8208 0.6256 0.762 -0.1671 -0.0511 -0.0431 0.0942 -6.856 -5.779 12.635 -2.446 -2.062 4.508 -2.287 -1.928 4.214 13 C 13 0.7868 0.6171 -0.0124 -0.6103 0.7808 0.1334 0.092 -0.0974 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2.13154 2.13855 2.15033 2.16148 2.18213 2.19544 2.20956 2.21414 2.23374 2.24556 2.25081 2.25987 2.27240 2.27779 2.29424 2.29950 2.32085 2.32522 2.34448 2.35503 2.38331 2.41027 2.41261 2.44379 2.44832 2.51196 2.53975 2.54494 2.59818 2.61135 2.64075 2.64164 2.64746 2.66165 2.67613 2.67746 2.69042 2.70063 2.71403 2.74752 2.76052 2.78639 2.79445 2.81676 2.85084 2.87280 2.87301 2.94257 2.95043 2.98672 3.00581 3.14930 3.18198 3.32402 3.35360 3.43180 3.51227 4.07473 4.08812 4.09227 4.09822 4.10283 4.12151 4.13714 4.14610 4.17005 4.20614 4.25338 4.30830 4.33794 4.35334 4.40191 4.43994 4.49852 4.67596 4.82055 4.82165 1.06284172e-02 1.54625072e-02 5.65447752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0270 0.0393 1.4372 1.4380 -119.2222 -103.3173 -94.3780 -2.3389 0.1339 0.2212 -13.5831 2.3219 11.2612 -2.3389 0.1339 0.2212 -0.3394 -0.3791 21.8415 0.4171 0.4885 14.9363 0.8630 1.1536 -9.9643 -11.4058 -239.1065 -2372.8344 -4915.2201 -13.1688 -2.0802 12.9680 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AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0014,-.002,-.095;-.0379,-1.1643,-.9601;-.026,-.7269,-2.3209;-.1449,-2.5343,-.674;-.082,-1.644,-3.3628;-.1964,-3.4477,-1.7293;-.203,-2.8833,.352;-.159,-3.0113,-3.0612;-.0738,-1.3097,-4.3972;-.2744,-4.51,-1.5145;-.0024,-.005,1.3599;-.7409,.9486,2.0945;.7318,-.9629,2.0921;-.7436,.9385,3.485;-1.3499,1.673,1.5629;.729,-.9597,3.4834;1.3366,-1.6899,1.5596;-.0059,-.0108,4.2089;-1.3369,1.6754,4.0218;1.3141,-1.704,4.0188;.037,1.1649,-.9538;.1425,2.5334,-.66;.0289,.7349,-2.3169;.1966,3.4526,-1.7102;.1973,2.877,.368;.0875,1.6576,-3.3537;.1631,3.0233,-3.0445;.0823,1.3289,-4.3899;.2733,4.5137,-1.4895;.0163,.0088,5.7179;.7705,.7149,6.0906;-.9498,.3218,6.1288;.2603,-.9762,6.129;.2078,3.7545,-3.8469;-.2016,-3.7382,-3.8676; Gaussian 09 GINC-KIMIK2183 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0014,-.002,-.095;-.0379,-1.1643,-.9601;-.026,-.7269,-2.3209;-.1449,-2.5343,-.674;-.082,-1.644,-3.3628;-.1964,-3.4477,-1.7293;-.203,-2.8833,.352;-.159,-3.0113,-3.0612;-.0738,-1.3097,-4.3972;-.2744,-4.51,-1.5145;-.0024,-.005,1.3599;-.7409,.9486,2.0945;.7318,-.9629,2.0921;-.7436,.9385,3.485;-1.3499,1.673,1.5629;.729,-.9597,3.4834;1.3366,-1.6899,1.5596;-.0059,-.0108,4.2089;-1.3369,1.6754,4.0218;1.3141,-1.704,4.0188;.037,1.1649,-.9538;.1425,2.5334,-.66;.0289,.7349,-2.3169;.1966,3.4526,-1.7102;.1973,2.877,.368;.0875,1.6576,-3.3537;.1631,3.0233,-3.0445;.0823,1.3289,-4.3899;.2733,4.5137,-1.4895;.0163,.0088,5.7179;.7705,.7149,6.0906;-.9498,.3218,6.1288;.2603,-.9762,6.129;.2078,3.7545,-3.8469;-.2016,-3.7382,-3.8676; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-4103.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4494 1.4549 1.4494 1.4294 1.4036 1.3891 1.4629 1.3967 1.0853 1.4024 1.0871 1.4021 1.0866 1.0865 1.4123 1.4116 1.3905 1.0854 1.3913 1.0853 1.4033 1.0877 1.4024 1.0876 1.5093 1.4036 1.4294 1.3967 1.0853 1.3891 1.4021 1.0866 1.4024 1.0871 1.0865 1.0984 1.0955 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.5275 107.0137 126.4588 108.8258 131.526 119.5582 120.7792 107.6658 131.5477 119.1541 120.7097 120.1291 118.9858 120.6916 120.3211 120.8777 119.5182 119.6024 120.6143 119.6576 119.7243 121.2704 121.3192 117.4103 121.0786 119.2922 119.5747 121.0726 119.3295 119.5591 121.3152 119.315 119.3672 121.3241 119.3108 119.3637 117.7967 120.9766 121.2152 131.5221 108.8282 119.5603 119.1534 120.7104 120.1293 107.664 131.5503 120.7787 120.8775 119.5183 119.6025 118.9862 120.6913 120.321 120.6136 119.7247 119.6578 110.9589 111.4587 111.5327 107.1367 107.3287 108.2194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 179.8828 3.4402 -0.1478 -176.5904 -140.4816 39.3571 39.5548 -140.6065 -176.6355 -0.1826 3.3339 179.7868 -178.7141 0.413 -1.7753 177.3518 178.0709 -0.9601 1.9423 -177.0888 0.3821 179.9366 -178.5066 1.048 -0.5229 178.4919 178.475 -2.5102 -0.7705 179.7087 178.2663 -1.2545 0.8181 -179.9002 -178.7382 0.5435 -0.6332 -179.9145 178.8871 -0.3941 179.7211 2.4164 -0.1236 -177.4284 179.8926 2.1656 -0.2627 -177.9897 0.5094 -178.9054 177.8066 -1.6082 0.2752 -179.3009 177.9971 -1.579 -0.4911 178.2904 178.9235 -2.295 0.1021 -178.6763 179.678 0.8995 -84.0549 35.2591 156.3398 94.6848 -146.0013 -24.9206 178.0735 -0.9763 1.9337 -177.1162 0.4347 -178.7071 177.3821 -1.7597 -0.7751 179.7034 178.2804 -1.2412 -178.5343 1.0258 0.373 179.9331 -0.6219 -179.9102 178.8992 -0.389 0.8138 -179.8975 -178.748 0.5407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum 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. 0.00023 0.00985 0.01034 0.01294 0.01393 0.01559 0.01649 0.01671 0.01698 0.01703 0.01798 0.01803 0.01999 0.02063 0.02078 0.02145 0.02168 0.02361 0.02380 0.02443 0.02557 0.02601 0.02638 0.02672 0.02690 0.02735 0.02737 0.02881 0.02937 0.02972 0.05872 0.06101 0.11080 0.11262 0.11451 0.11832 0.11873 0.12192 0.12306 0.12480 0.12512 0.12525 0.12572 0.12678 0.13226 0.14851 0.14978 0.15834 0.17139 0.17752 0.18437 0.18933 0.19101 0.19292 0.19299 0.19429 0.19908 0.20035 0.20171 0.21690 0.23091 0.26577 0.27950 0.29422 0.29961 0.31151 0.31532 0.33197 0.33215 0.33976 0.34479 0.34878 0.35359 0.35661 0.35881 0.35903 0.35931 0.36062 0.36116 0.36184 0.36188 0.36293 0.36386 0.36922 0.38869 0.40527 0.40982 0.41507 0.42648 0.43717 0.44050 0.44321 0.45161 0.45582 0.46307 0.46365 0.50456 0.50506 0.50857 Angle between quadratic step and forces= 80.47 degrees. 1 2 3 0.00463740 0.00004375 0.00000000 0.00004229 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.73890 2.74929 2.73896 2.70118 2.65249 2.62504 2.76442 2.63934 2.05091 2.65007 2.05438 2.64954 2.05331 2.05317 2.66894 2.66748 2.62770 2.05107 2.62923 2.05100 2.65188 2.05552 2.65021 2.05533 2.85209 2.65247 2.70110 2.63935 2.05095 2.62505 2.64954 2.05331 2.65007 2.05437 2.05316 2.07559 2.07012 2.06915 2.20832 1.86774 2.20712 1.89937 2.29556 2.08668 2.10799 1.87912 2.29594 2.07963 2.10678 2.09665 2.07669 2.10647 2.10000 2.10971 2.08599 2.08746 2.10512 2.08842 2.08958 2.11657 2.11742 2.04920 2.11322 2.08204 2.08697 2.11312 2.08269 2.08670 2.11735 2.08244 2.08335 2.11751 2.08237 2.08329 2.05594 2.11144 2.11560 2.29549 1.89941 2.08672 2.07962 2.10679 2.09665 1.87909 2.29599 2.10799 2.10971 2.08599 2.08746 2.07670 2.10646 2.10000 2.10511 2.08959 2.08842 1.93660 1.94532 1.94661 1.86989 1.87324 1.88878 3.13955 0.06004 -0.00258 -3.08208 -2.45187 0.68691 0.69036 -2.45405 -3.08287 -0.00319 0.05819 3.13787 -3.11915 0.00721 -0.03099 3.09537 3.10792 -0.01676 0.03390 -3.09078 0.00667 3.14049 -3.11553 0.01829 -0.00913 3.11527 3.11498 -0.04381 -0.01345 3.13651 3.11133 -0.02189 0.01428 -3.13985 -3.11957 0.00949 -0.01105 -3.14010 3.12217 -0.00688 3.13673 0.04217 -0.00216 -3.09671 3.13972 0.03780 -0.00458 -3.10651 0.00889 -3.12249 3.10331 -0.02807 0.00480 -3.12939 3.10664 -0.02756 -0.00857 3.11175 3.12280 -0.04006 0.00178 -3.11849 3.13597 0.01570 -1.46703 0.61539 2.72864 1.65256 -2.54820 -0.43495 3.10797 -0.01704 0.03375 -3.09126 0.00759 -3.11903 3.09590 -0.03071 -0.01353 3.13642 3.11158 -0.02166 -3.11601 0.01790 0.00651 3.14043 -0.01085 -3.14003 3.12238 -0.00679 0.01420 -3.13980 -3.11974 0.00944 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 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 -0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00019 -0.00012 -0.00020 -0.00002 0.00016 -0.00002 0.00019 0.00002 -0.00019 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00002 0.00004 0.00000 -0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00014 -0.00012 -0.00001 0.00004 -0.00003 -0.00003 0.00011 -0.00007 0.00005 0.00001 -0.00006 0.00007 0.00008 -0.00015 -0.00003 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00007 0.00000 0.00005 -0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00057 0.00056 0.00011 -0.00003 -0.00007 0.00007 0.00008 -0.00015 0.00001 -0.00006 0.00004 -0.00005 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00023 0.00017 -0.00036 0.00046 -0.00006 -0.00003 -0.00003 0.00003 0.00003 -0.00049 -0.00044 -0.00056 -0.00051 0.00005 0.00001 0.00011 0.00007 -0.00011 -0.00006 -0.00010 -0.00005 0.00010 0.00011 0.00009 0.00011 0.00003 0.00001 -0.00003 -0.00006 0.00006 0.00011 0.00012 0.00017 -0.00002 -0.00004 -0.00004 -0.00005 0.00004 0.00002 0.00007 0.00004 -0.00004 -0.00002 -0.00003 0.00000 0.00011 0.00011 0.00006 0.00006 -0.00005 0.00012 0.00000 0.00017 -0.00008 -0.00001 -0.00007 -0.00001 -0.00004 0.00007 -0.00021 -0.00011 0.00003 0.00045 -0.00003 0.00038 0.00003 -0.00037 -0.00008 -0.00048 0.02014 0.01955 0.01943 0.02056 0.01997 0.01985 0.00006 0.00008 0.00010 0.00012 -0.00005 -0.00009 -0.00007 -0.00011 -0.00002 -0.00003 -0.00004 -0.00005 -0.00001 -0.00003 0.00004 0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00005 0.00003 -0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00019 -0.00012 -0.00020 -0.00002 0.00016 -0.00002 0.00019 0.00002 -0.00019 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00002 0.00004 0.00000 -0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00014 -0.00012 -0.00001 0.00004 -0.00003 -0.00003 0.00011 -0.00007 0.00005 0.00001 -0.00006 0.00007 0.00008 -0.00015 -0.00003 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00007 0.00000 0.00005 -0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00057 0.00056 0.00011 -0.00003 -0.00007 0.00007 0.00008 -0.00015 0.00001 -0.00006 0.00004 -0.00005 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00023 0.00017 -0.00036 0.00046 -0.00006 -0.00003 -0.00003 0.00003 0.00003 -0.00049 -0.00044 -0.00056 -0.00051 0.00005 0.00001 0.00011 0.00007 -0.00011 -0.00006 -0.00010 -0.00005 0.00010 0.00011 0.00009 0.00011 0.00003 0.00001 -0.00003 -0.00006 0.00006 0.00011 0.00012 0.00017 -0.00002 -0.00004 -0.00004 -0.00005 0.00004 0.00002 0.00007 0.00004 -0.00004 -0.00002 -0.00003 0.00000 0.00011 0.00011 0.00006 0.00006 -0.00005 0.00012 0.00000 0.00017 -0.00008 -0.00001 -0.00007 -0.00001 -0.00004 0.00007 -0.00021 -0.00011 0.00003 0.00045 -0.00003 0.00038 0.00003 -0.00037 -0.00008 -0.00048 0.02014 0.01955 0.01943 0.02056 0.01997 0.01985 0.00006 0.00008 0.00010 0.00012 -0.00005 -0.00009 -0.00007 -0.00011 -0.00002 -0.00003 -0.00004 -0.00005 -0.00001 -0.00003 0.00004 0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00005 0.00003 2.73890 2.74925 2.73895 2.70122 2.65246 2.62508 2.76439 2.63938 2.05093 2.65006 2.05435 2.64953 2.05327 2.05318 2.66912 2.66736 2.62750 2.05105 2.62940 2.05098 2.65206 2.05555 2.65002 2.05531 2.85207 2.65245 2.70113 2.63938 2.05097 2.62509 2.64954 2.05327 2.65005 2.05434 2.05318 2.07556 2.07027 2.06903 2.20831 1.86778 2.20710 1.89933 2.29567 2.08661 2.10804 1.87914 2.29588 2.07970 2.10686 2.09650 2.07667 2.10648 2.10002 2.10967 2.08601 2.08747 2.10514 2.08840 2.08957 2.11651 2.11749 2.04918 2.11322 2.08204 2.08698 2.11312 2.08275 2.08663 2.11735 2.08249 2.08330 2.11750 2.08234 2.08332 2.05595 2.11087 2.11617 2.29560 1.89938 2.08665 2.07969 2.10688 2.09650 1.87910 2.29593 2.10803 2.10967 2.08602 2.08747 2.07668 2.10647 2.10001 2.10513 2.08958 2.08841 1.93662 1.94509 1.94678 1.86953 1.87370 1.88873 3.13951 0.06001 -0.00255 -3.08205 -2.45236 0.68648 0.68980 -2.45456 -3.08283 -0.00318 0.05830 3.13795 -3.11926 0.00715 -0.03108 3.09532 3.10802 -0.01665 0.03399 -3.09068 0.00670 3.14049 -3.11556 0.01824 -0.00906 3.11538 3.11510 -0.04364 -0.01347 3.13647 3.11130 -0.02195 0.01432 -3.13984 -3.11950 0.00953 -0.01110 -3.14012 3.12214 -0.00688 3.13684 0.04228 -0.00210 -3.09665 3.13966 0.03792 -0.00459 -3.10634 0.00881 -3.12250 3.10324 -0.02808 0.00476 -3.12932 3.10642 -0.02766 -0.00854 3.11220 3.12277 -0.03967 0.00181 -3.11886 3.13589 0.01522 -1.44689 0.63494 2.74808 1.67312 -2.52823 -0.41509 3.10803 -0.01696 0.03385 -3.09114 0.00754 -3.11911 3.09583 -0.03082 -0.01355 3.13638 3.11154 -0.02171 -3.11602 0.01788 0.00655 3.14045 -0.01090 -3.14005 3.12234 -0.00681 0.01424 -3.13978 -3.11969 0.00947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.034154 0.004637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.904483e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307568712 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.449366 0.000000 2.341137 1.429405 0.000000 2.601592 1.403636 2.448041 0.000000 3.658042 2.450515 1.389112 2.833062 0.000000 3.818660 2.414745 2.789592 1.396680 2.436191 0.000000 2.922758 2.168868 3.438856 1.085296 3.917945 2.156456 0.000000 4.228415 2.800168 2.405046 2.434440 1.402358 1.402074 3.415864 0.000000 4.497209 3.440402 2.157101 3.920085 1.087129 3.421122 5.004802 2.165128 0.000000 4.734107 3.399592 3.876028 2.150990 3.415749 1.086563 2.476888 2.156739 4.311858 0.000000 1.454863 2.593730 3.750992 3.248702 4.999623 4.629568 3.056263 5.348684 5.903543 5.350791 0.000000 2.498899 3.780124 4.776475 4.488966 6.077683 5.852035 4.243814 6.526999 6.905662 6.560473 1.412341 0.000000 2.498829 3.154211 4.483813 3.299888 5.557175 4.651813 2.755025 5.616612 6.548357 5.157758 1.411570 2.413048 0.000000 3.775128 4.967756 6.082536 5.451252 7.348426 6.835759 4.971386 7.667856 8.223919 7.409580 2.440457 1.390521 2.780673 0.000000 2.715235 4.017064 4.753565 4.914971 6.072268 6.196044 4.851984 6.689075 6.785887 6.989759 2.161659 1.085380 3.400147 2.145086 0.000000 3.775658 4.513876 5.857860 4.530713 6.927982 5.849746 3.791468 6.915933 7.929192 6.212195 2.440416 2.780553 1.391331 2.402425 3.865346 0.000000 2.716011 2.917935 4.223973 2.810076 5.122906 4.031969 2.291937 5.033326 6.133297 4.471950 2.161339 3.400621 1.085344 3.865623 4.304186 2.145618 0.000000 4.303860 5.296225 6.568974 5.498188 7.746196 6.863757 4.813141 7.866453 8.703862 7.285106 2.848998 2.435412 2.435454 1.403313 3.412077 1.402431 3.411850 0.000000 4.641673 5.879672 6.907956 6.418187 8.193024 7.786053 5.961171 8.574516 9.021463 8.368951 3.419171 2.144251 3.868286 1.087736 2.458934 3.391363 4.953324 2.156293 0.000000 4.642215 5.187335 6.553007 4.983981 7.512670 6.193756 4.139791 7.348811 8.538791 6.404247 3.418935 3.868130 2.144847 3.391444 4.952966 1.087633 2.459344 2.155379 4.295123 0.000000 1.449393 2.330393 2.334952 3.714205 3.702324 4.683201 4.260394 4.681944 4.241852 5.711043 2.592970 3.153448 3.779901 4.512599 2.918127 4.968066 4.019424 5.295024 5.187003 5.881149 0.000000 2.601569 3.714200 3.662872 5.075822 4.980534 6.085398 5.521268 6.049842 5.364987 7.107274 3.247244 3.298369 4.488339 4.528776 2.812254 5.451011 4.918182 5.495520 4.984391 6.420202 1.403628 0.000000 2.341158 2.335015 1.462870 3.662908 2.600993 4.229721 4.502052 3.824080 2.918686 5.314591 3.750659 4.483203 4.776615 5.856660 4.223043 6.083244 4.755724 6.568356 6.552059 6.909482 1.429360 2.448020 0.000000 3.818656 4.683237 4.229720 6.085424 5.364985 6.911494 6.675012 6.613126 5.474700 7.978870 4.628183 4.650205 5.851498 5.847604 4.033811 6.835579 6.199671 6.860842 6.194019 7.788458 2.414732 1.396682 2.789589 0.000000 2.922720 4.260382 4.502031 5.521272 5.868209 6.675002 5.774220 6.823392 6.348979 7.637658 3.054444 2.753082 4.242923 3.789242 2.295871 4.970733 4.855302 4.809610 4.140972 5.963246 2.168884 1.085315 3.438857 2.156477 0.000000 3.658064 3.702406 2.601026 4.980587 3.305876 5.365007 5.868239 4.684535 3.149546 6.446110 4.999035 5.556263 6.077719 6.926448 5.122448 7.349009 6.075028 7.744983 7.511831 8.194998 2.450475 2.833045 1.389119 2.436183 3.917954 0.000000 4.228433 4.682013 3.824104 6.049889 4.684532 6.613143 6.823417 6.043267 4.545440 7.699564 5.347659 5.615298 6.526738 6.914008 5.034007 7.668049 6.692484 7.864249 7.348497 8.576870 2.800148 2.434441 2.405055 1.402075 3.415887 1.402356 0.000000 4.497231 4.241944 2.918733 5.365050 3.149567 5.474736 6.349015 4.545462 2.643210 6.518264 5.903148 6.547565 6.905865 7.927755 6.132384 8.224707 6.788441 8.703002 8.537681 9.023420 3.440358 3.920067 2.157104 3.421115 5.004813 1.087127 2.165123 0.000000 4.734095 5.711076 5.314594 7.107301 6.446097 7.978875 7.637668 7.699556 6.518239 9.040335 5.349204 5.155912 6.559783 6.209799 4.474546 7.409139 6.993699 7.281490 6.404940 8.371607 3.399582 2.150995 3.876027 1.086565 2.476906 3.415745 2.156742 4.311859 0.000000 5.812859 6.780428 8.072471 6.881083 9.230371 8.212996 6.099627 9.285691 10.201069 8.532985 4.358024 3.819054 3.821277 2.535221 4.679658 2.537439 4.681909 1.509263 2.735880 2.739531 6.771104 6.860492 8.067522 8.189494 6.072850 9.220444 9.267596 10.193846 8.503274 0.000000 6.274589 7.341431 8.571223 7.560053 9.780434 8.911381 6.842987 9.924891 10.714741 9.285950 4.847146 4.278726 4.336346 3.021844 5.090530 3.098864 5.160741 2.161060 3.105405 3.230913 7.096712 7.019348 8.440139 8.287095 6.144123 9.515728 9.441803 10.520995 8.493232 1.098356 0.000000 6.303957 7.300187 8.564533 7.421831 9.731822 8.747976 6.648498 9.807746 10.687714 9.067708 4.873105 4.088061 4.557738 2.722629 4.778431 3.385029 5.491118 2.165086 2.534102 3.698803 7.200571 7.223051 8.512292 8.518586 6.405582 9.632173 9.627442 10.617160 8.781054 1.095463 1.765072 0.000000 6.305195 7.097876 8.458440 6.990912 9.521430 8.250467 6.101313 9.422190 10.536833 8.437857 4.874079 4.580903 4.064362 3.415372 5.519061 2.686824 4.748429 2.165610 3.744637 2.468460 7.402728 7.643418 8.620627 9.003963 6.931071 9.843198 10.007987 10.770031 9.390461 1.094945 1.766836 1.774539 0.000000 5.313412 5.708635 4.739897 7.052697 5.427863 7.517974 7.865146 6.821173 5.101795 8.600849 6.425685 6.638807 7.602662 7.911521 6.002119 8.730950 7.755390 8.894890 8.284076 9.637870 3.886569 3.413493 3.389824 2.157987 4.305365 2.157524 1.086487 2.488822 2.477541 10.273847 10.407183 10.613170 11.040921 0.000000 5.313395 3.886590 3.389815 3.413490 2.157525 2.157983 4.305338 1.086488 2.488825 2.477531 6.426749 7.602933 6.640203 8.730785 7.751786 7.913567 6.001345 8.897316 9.635316 8.284370 5.708561 7.052647 4.739865 7.517952 7.865122 5.427856 6.821165 5.101806 8.600838 10.294143 10.951742 10.815385 10.381476 7.503877 0.000000 0.5305463 0.2511849 0.1748825 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= 330 RedAO= T EigKep= 3.16D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -771.201910568220 -771.201910568 1 0.7731 7.636581414634e+02 -4.488650459963e+03 1.602285498475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=3001587920. IVT= 602900 IEndB= 602900 NGot= 5502926848 MDV= 2519471109 LenX= 2519471109 LenY= 2519361768 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7731 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220) 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. MDV= 5502925834 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=3000996528. 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 1.01D+03 1.70D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 1.29D+02 2.46D+00. 105 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.57D+00 2.51D-01. 105 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 2.79D-02 2.76D-02. 105 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 9.87D-05 1.39D-03. 105 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 4.98D-07 6.44D-05. 74 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 1.94D-09 2.88D-06. 17 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 7.67D-12 1.88D-07. 3 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 2.84D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 724 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.615 -11.748 354.207 0.359 0.918 408.623 144.489 -22.045 475.753 0.235 0.944 493.723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 1 1 0.06323 -0.02251 0.01129 0.01689 -0.00897 -0.01069 -0.00232 0.01622 0.00057 0.00073 -0.02139 0.01777 0.01805 -0.00688 -0.00148 -0.00696 -0.00151 0.01155 0.00082 0.00083 -0.02250 0.01687 0.01128 -0.01068 -0.00232 -0.00897 0.01621 0.00057 0.00073 -0.00292 0.00310 0.00095 0.00065 -0.00236 -0.00236 71.08162 -25.30353 12.68946 18.98746 -10.08382 -12.01445 -10.36854 18.23824 2.55509 3.25027 -24.04103 19.97771 20.28626 -7.73571 -6.61998 -7.82937 -6.74425 12.98919 3.68485 3.71012 -25.29192 18.97055 12.67803 -12.00798 -10.36325 -10.07947 18.22649 2.55400 3.24739 -3.28174 13.85636 4.25390 2.92086 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93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.1817 57.4421 69.5146 74.7579 111.7096 145.9519 162.3477 195.6401 234.5560 286.7430 296.3271 316.9037 367.6563 418.8800 420.1710 433.2329 447.1577 457.7577 512.3952 520.2836 573.3169 577.4125 623.0796 628.4217 634.7394 660.2155 702.6399 735.2457 742.3695 760.0274 766.3059 786.3229 791.0875 812.1949 842.1002 860.9823 882.9807 891.6620 930.6535 944.8668 945.3615 953.1024 975.8966 977.6507 984.3637 985.6854 1012.9802 1025.3103 1038.0904 1052.6609 1060.8453 1071.0223 1123.1771 1127.8624 1161.8959 1187.2572 1188.5135 1201.7112 1229.9441 1237.7333 1241.2445 1247.3386 1310.9376 1334.7752 1341.5289 1350.4657 1358.3153 1400.6222 1406.5389 1439.6244 1454.6645 1484.6191 1485.1123 1506.5559 1511.7199 1514.3190 1520.2190 1556.9669 1598.9773 1614.7185 1617.1169 1630.6302 1642.2440 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