Gaussian 09 GINC-KIMIK2064 CBGUSER 000297647 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:24,23,20,19,22,21,15,14,18,13,17,12,11,10,9,8,5,4,7,6,16,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.1/rA:38OOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s4;s5s8;s4;s5s10;s8;s9;s10;s11;s1s2s3;s12;s13s17;s14;s15s19;s12;s17;s21;s22s23;s4;s5;s6;s7;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15579.inp" -scrdir="/scratch/" chk=000297647.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297647 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 36 37 38 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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) Initialization pass. 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 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 21 21 22 22 23 23 24 6 16 7 16 16 6 8 10 25 7 9 11 26 7 27 28 9 12 13 11 14 15 17 21 18 29 19 30 20 31 18 22 32 20 33 34 23 35 24 36 24 37 38 1.4528 1.3884 1.4528 1.3884 1.1904 1.5569 1.5222 1.5185 1.1086 1.5569 1.5217 1.5184 1.1075 1.5652 1.1054 1.1053 1.3934 1.422 1.414 1.4202 1.3874 1.3874 1.4241 1.4332 1.3768 1.0886 1.4062 1.0878 1.4061 1.0879 1.4287 1.4341 1.0901 1.3944 1.0893 1.0893 1.3702 1.0901 1.3703 1.0895 1.428 1.0894 1.0893 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 7 6 6 6 8 8 10 7 7 7 9 9 11 1 1 1 4 4 7 2 2 2 5 5 6 4 4 9 5 5 8 4 4 11 5 5 10 8 8 17 9 9 18 10 10 19 11 11 20 1 1 2 12 12 18 13 13 17 14 14 20 15 15 19 12 12 23 17 17 24 21 21 24 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 16 8 10 25 10 25 25 9 11 26 11 26 26 4 7 27 7 27 27 5 6 28 6 28 28 9 12 12 8 13 13 11 14 14 10 15 15 17 21 21 18 29 29 19 30 30 20 31 31 2 3 3 18 22 22 17 32 32 20 33 33 19 34 34 23 35 35 24 36 36 24 37 37 23 38 38 110.7693 110.7706 104.6024 107.7426 111.0038 106.4927 113.8201 112.6632 104.58 107.6929 111.1056 106.3503 113.8129 112.7638 109.9021 104.1263 105.2257 110.0585 112.5368 114.4732 109.9678 104.1297 105.2004 110.0037 112.5569 114.4697 113.7252 125.5137 120.7611 114.2873 124.6039 121.1088 113.5464 125.9388 120.5139 113.4755 125.9789 120.545 117.945 122.9933 119.0618 119.1401 119.7237 121.1352 118.7847 121.0632 120.1512 118.7733 121.057 120.1686 109.9866 124.976 124.9902 119.9748 118.9753 121.0498 121.0701 120.3781 118.5517 120.6935 119.3554 119.9506 120.689 119.3583 119.9522 120.5619 118.5409 120.8968 120.5937 118.5091 120.8972 120.4272 120.9607 118.612 120.3801 120.9979 118.6219 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 16 16 16 6 6 16 16 16 7 7 8 8 8 10 10 10 25 25 25 6 6 10 10 25 25 6 6 8 8 25 25 9 9 9 11 11 11 26 26 26 7 7 11 11 26 26 7 7 9 9 26 26 1 1 1 4 4 4 27 27 27 4 4 12 12 4 4 9 9 5 5 8 8 4 4 14 14 4 4 11 11 5 5 10 10 8 8 21 21 8 8 17 17 9 9 29 29 10 10 30 30 11 11 31 31 12 12 22 22 12 12 18 18 14 14 33 33 12 12 35 35 17 17 36 36 21 21 37 37 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 16 16 7 7 7 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 4 7 27 2 3 5 6 28 1 3 1 7 27 1 7 27 1 7 27 9 12 9 12 9 12 11 14 11 14 11 14 2 6 28 2 6 28 2 6 28 8 13 8 13 8 13 10 15 10 15 10 15 2 5 28 2 5 28 2 5 28 5 13 5 13 17 21 17 21 18 29 18 29 5 15 5 15 19 30 19 30 20 31 20 31 18 22 18 22 23 35 23 35 17 32 17 32 20 33 20 33 19 34 19 34 13 32 13 32 24 36 24 36 15 34 15 34 24 37 24 37 23 38 23 38 22 38 22 38 -114.9986 2.8574 123.6028 -4.7692 177.6312 115.0698 -2.7556 -123.4872 4.7263 -177.6745 171.4821 57.3707 -71.6054 58.4418 -55.6696 175.3543 -65.3512 -179.4626 51.5613 -59.8855 120.149 54.0408 -125.9247 178.7891 -1.1763 57.8094 -121.8554 -53.955 126.3803 -179.4103 0.925 -171.0605 -56.9388 72.0034 -58.2121 55.9095 -175.1482 65.7384 179.8601 -51.1977 59.664 -120.3722 -54.1376 125.8262 -178.9043 1.0595 -58.027 121.7028 53.624 -126.6462 179.0335 -1.2367 -0.0601 -117.8607 114.2465 117.6882 -0.1125 -128.0053 -114.3966 127.8028 -0.09 0.1079 -179.8573 -179.9248 0.11 179.9381 -0.0004 -0.0251 -179.9636 179.9655 -0.4003 -0.073 179.5611 0.0952 -179.6509 179.7801 0.034 179.811 0.1609 0.1678 -179.4823 -179.9213 -0.3024 -0.2091 179.4098 -0.0928 179.9602 179.8482 -0.0988 -179.968 0.2816 0.0942 -179.6562 -0.0477 179.8056 -179.6765 0.1768 -0.1938 -179.9221 179.4596 -0.2687 0.1838 179.912 -179.4387 0.2896 0.1313 -179.7246 -179.9228 0.2213 0.0277 179.9531 -179.9187 0.0067 0.0181 -179.7085 179.7448 0.0181 -0.0167 -179.9315 179.7277 -0.1871 0.0506 179.9651 -179.873 0.0415 -0.0568 -179.9734 179.8599 -0.0566 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|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-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 13311 LenP2D= 43531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.71D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00544 0.01132 0.01207 0.01413 0.01466 0.01496 0.01578 0.01699 0.01722 0.01745 0.01822 0.01924 0.01935 0.02016 0.02055 0.02056 0.02066 0.02088 0.02093 0.02096 0.02132 0.02160 0.02168 0.02173 0.02184 0.02282 0.02811 0.03563 0.04093 0.04829 0.04906 0.05188 0.05318 0.05868 0.06785 0.06856 0.07871 0.08473 0.08851 0.09846 0.10184 0.11771 0.14827 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16242 0.20247 0.21033 0.21996 0.21999 0.22430 0.22618 0.22683 0.23944 0.24356 0.24591 0.24624 0.24978 0.24994 0.25899 0.27634 0.28211 0.28610 0.29529 0.29986 0.32781 0.32874 0.33099 0.33133 0.34763 0.34797 0.34863 0.34872 0.34883 0.34894 0.34896 0.34966 0.35038 0.35064 0.35647 0.35798 0.36415 0.37043 0.38509 0.39145 0.39727 0.40674 0.41546 0.41643 0.41958 0.42876 0.43352 0.43835 0.45442 0.46650 0.46654 0.47716 0.48635 0.48943 0.49863 1.02492 RFO step: Lambda=-1.76330591D-06. 1 2 0.00092013 0.00000052 0.00000899 0.00000898 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 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.80419 2.67103 2.80354 2.67053 2.32161 2.95625 2.89735 2.88452 2.07880 2.95611 2.89213 2.88249 2.08190 2.96668 2.08047 2.08026 2.65813 2.71033 2.68982 2.68208 2.65842 2.65772 2.74815 2.71364 2.64058 2.07067 2.67680 2.07091 2.67699 2.07073 2.71047 2.71122 2.07158 2.67300 2.07012 2.07011 2.63866 2.06917 2.63665 2.07223 2.70502 2.07015 2.06984 1.92826 1.92849 1.81395 1.87685 1.91918 1.89366 1.99095 1.96051 1.81478 1.87504 1.93055 1.89194 1.96917 1.97342 1.94640 1.82390 1.86987 1.91722 1.93398 1.96965 1.94964 1.82439 1.86956 1.91204 1.93582 1.96974 1.97009 2.20556 2.10749 1.98923 2.18052 2.11340 1.97857 2.20249 2.10199 1.97505 2.20513 2.10293 2.05885 2.15733 2.06700 2.08583 2.09161 2.10573 2.08049 2.10222 2.10046 2.08023 2.10202 2.10092 1.91773 2.18237 2.18281 2.08958 2.08013 2.11348 2.11118 2.10026 2.07174 2.10033 2.09094 2.09189 2.10025 2.09128 2.09163 2.11128 2.08784 2.08406 2.11065 2.07106 2.10148 2.10328 2.09474 2.08517 2.09403 2.10112 2.08804 -2.02979 0.04051 2.13436 -0.06180 3.10433 2.03575 -0.03031 -2.12436 0.05759 -3.10854 3.04159 1.02794 -1.16023 1.03600 -0.97765 3.11737 -1.10366 -3.11731 0.97771 -1.06306 2.06856 0.93056 -2.22100 3.13027 -0.02129 1.01839 -2.10564 -0.93354 2.22562 3.13232 0.00829 -3.02333 -1.01033 1.17551 -1.02007 0.99293 -3.10441 1.14136 -3.12883 -0.94299 1.06297 -2.07108 -0.92827 2.22087 -3.12769 0.02144 -1.02918 2.09848 0.92201 -2.23351 3.11895 -0.03657 -0.00601 -2.09751 2.01953 2.08401 -0.00748 -2.17363 -2.03158 2.16011 -0.00604 -0.00085 3.13352 -3.13311 0.00127 -3.13705 0.00627 -0.00614 3.13718 3.13852 -0.00793 0.00497 -3.14148 0.00335 -3.12523 3.12850 -0.00007 3.13596 -0.00045 0.01307 -3.12334 -3.13946 -0.00443 -0.01273 3.12231 0.00497 -3.13742 -3.13826 0.00254 3.13877 0.00078 -0.00109 -3.13908 -0.00610 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0.00099 -0.00017 0.00054 0.00004 -0.00007 -0.00028 -0.00039 0.00004 -0.00007 -0.00004 0.00090 -0.00081 -0.00082 0.00012 -0.00159 0.00076 0.00170 -0.00001 0.00008 -0.00060 0.00062 -0.00005 0.00087 0.00120 0.00025 0.00057 -0.00089 -0.00122 -0.00013 -0.00047 -0.00003 0.00007 -0.00011 -0.00001 -0.00018 -0.00049 -0.00009 -0.00040 0.00014 0.00066 0.00003 0.00055 -0.00027 -0.00014 -0.00058 -0.00044 0.00003 0.00014 0.00036 0.00046 0.00011 0.00014 0.00044 0.00048 0.00018 0.00022 0.00048 0.00052 0.00006 -0.00018 -0.00046 -0.00069 0.00010 0.00006 -0.00004 -0.00008 0.00023 0.00010 0.00037 0.00023 -0.00016 0.00007 -0.00020 0.00003 -0.00005 -0.00003 -0.00016 -0.00013 0.00008 -0.00013 0.00022 0.00001 -0.00017 0.00004 -0.00020 0.00001 2.80448 2.66997 2.80387 2.66946 2.32100 2.95651 2.89757 2.88431 2.07875 2.95628 2.89237 2.88226 2.08186 2.96608 2.08048 2.08026 2.65790 2.71051 2.68991 2.68198 2.65870 2.65801 2.74853 2.71348 2.64043 2.07057 2.67656 2.07076 2.67672 2.07059 2.71044 2.71102 2.07157 2.67314 2.07009 2.07008 2.63889 2.06909 2.63683 2.07216 2.70467 2.07009 2.06978 1.92860 1.92881 1.81379 1.87644 1.91928 1.89387 1.99082 1.96086 1.81458 1.87469 1.93062 1.89211 1.96918 1.97366 1.94583 1.82364 1.86886 1.91730 1.93451 1.97079 1.94888 1.82414 1.86862 1.91223 1.93646 1.97077 1.97017 2.20529 2.10767 1.98928 2.18067 2.11321 1.97868 2.20239 2.10198 1.97516 2.20507 2.10287 2.05883 2.15752 2.06684 2.08597 2.09177 2.10544 2.08048 2.10189 2.10080 2.08024 2.10172 2.10121 1.91767 2.18240 2.18284 2.08931 2.08005 2.11382 2.11135 2.10011 2.07172 2.10035 2.09141 2.09140 2.10030 2.09171 2.09115 2.11148 2.08812 2.08358 2.11078 2.07147 2.10094 2.10317 2.09420 2.08581 2.09404 2.10049 2.08865 -2.03020 0.03975 2.13430 -0.06048 3.10548 2.03627 -0.02949 -2.12414 0.05625 -3.10973 3.04085 1.02780 -1.16227 1.03528 -0.97777 3.11535 -1.10460 -3.11765 0.97547 -1.06302 2.06803 0.93015 -2.22199 3.13038 -0.02176 1.01847 -2.10548 -0.93318 2.22606 3.13246 0.00851 -3.02272 -1.01037 1.17739 -1.01951 0.99285 -3.10258 1.14203 -3.12880 -0.94105 1.06283 -2.07051 -0.92798 2.22186 -3.12786 0.02198 -1.02915 2.09841 0.92173 -2.23390 3.11899 -0.03664 -0.00605 -2.09660 2.01872 2.08320 -0.00736 -2.17522 -2.03082 2.16181 -0.00605 -0.00077 3.13293 -3.13248 0.00122 -3.13617 0.00747 -0.00589 3.13775 3.13763 -0.00915 0.00484 3.14123 0.00332 -3.12516 3.12839 -0.00008 3.13578 -0.00094 0.01298 -3.12374 -3.13932 -0.00377 -0.01270 3.12285 0.00470 -3.13756 -3.13883 0.00210 3.13880 0.00092 -0.00073 -3.13861 -0.00599 3.13480 3.14084 -0.00156 -0.01307 3.13614 3.12365 -0.01033 0.01257 -3.13661 -3.12298 0.01102 0.00121 -3.13960 -3.13971 0.00267 -0.00240 3.13981 3.13852 -0.00246 0.00031 -3.13369 3.13428 0.00028 -0.00040 -3.14035 3.13749 -0.00246 0.00129 -3.14117 -3.14093 -0.00021 0.00014 -3.14060 3.14010 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000641 0.000066 0.004294 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.919995e-06 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 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 21 21 22 22 23 23 24 6 16 7 16 16 6 8 10 25 7 9 11 26 7 27 28 9 12 13 11 14 15 17 21 18 29 19 30 20 31 18 22 32 20 33 34 23 35 24 36 24 37 38 1.4839 1.4134 1.4836 1.4132 1.2285 1.5644 1.5332 1.5264 1.1001 1.5643 1.5305 1.5253 1.1017 1.5699 1.1009 1.1008 1.4066 1.4342 1.4234 1.4193 1.4068 1.4064 1.4543 1.436 1.3973 1.0958 1.4165 1.0959 1.4166 1.0958 1.4343 1.4347 1.0962 1.4145 1.0955 1.0955 1.3963 1.095 1.3953 1.0966 1.4314 1.0955 1.0953 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 7 6 6 6 8 8 10 7 7 7 9 9 11 1 1 1 4 4 7 2 2 2 5 5 6 4 4 9 5 5 8 4 4 11 5 5 10 8 8 17 9 9 18 10 10 19 11 11 20 1 1 2 12 12 18 13 13 17 14 14 20 15 15 19 12 12 23 17 17 24 21 21 24 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 16 8 10 25 10 25 25 9 11 26 11 26 26 4 7 27 7 27 27 5 6 28 6 28 28 9 12 12 8 13 13 11 14 14 10 15 15 17 21 21 18 29 29 19 30 30 20 31 31 2 3 3 18 22 22 17 32 32 20 33 33 19 34 34 23 35 35 24 36 36 24 37 37 23 38 38 110.4814 110.4944 103.9317 107.5356 109.9611 108.4989 114.0733 112.3292 103.979 107.432 110.6123 108.4002 112.8248 113.0686 111.5206 104.5019 107.1354 109.8484 110.809 112.8529 111.7064 104.5299 107.118 109.5518 110.9141 112.8577 112.8778 126.3694 120.7504 113.9746 124.9348 121.0892 113.3637 126.1933 120.4354 113.1618 126.3446 120.4889 117.9636 123.6059 118.4304 119.5095 119.8405 120.6493 119.2032 120.4484 120.3477 119.1883 120.4367 120.3739 109.8777 125.0404 125.0657 119.7239 119.1825 121.0936 120.9619 120.3359 118.7022 120.3401 119.802 119.8565 120.3357 119.8213 119.8417 120.9672 119.6245 119.408 120.9316 118.6627 120.4057 120.509 120.0195 119.4714 119.9792 120.3851 119.6357 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 16 16 16 6 6 16 16 16 7 7 8 8 8 10 10 10 25 25 25 6 6 10 10 25 25 6 6 8 8 25 25 9 9 9 11 11 11 26 26 26 7 7 11 11 26 26 7 7 9 9 26 26 1 1 1 4 4 4 27 27 27 4 4 12 12 4 4 9 9 5 5 8 8 4 4 14 14 4 4 11 11 5 5 10 10 8 8 21 21 8 8 17 17 9 9 29 29 10 10 30 30 11 11 31 31 12 12 22 22 12 12 18 18 14 14 33 33 12 12 35 35 17 17 36 36 21 21 37 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 6 6 6 16 16 7 7 7 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 4 7 27 2 3 5 6 28 1 3 1 7 27 1 7 27 1 7 27 9 12 9 12 9 12 11 14 11 14 11 14 2 6 28 2 6 28 2 6 28 8 13 8 13 8 13 10 15 10 15 10 15 2 5 28 2 5 28 2 5 28 5 13 5 13 17 21 17 21 18 29 18 29 5 15 5 15 19 30 19 30 20 31 20 31 18 22 18 22 23 35 23 35 17 32 17 32 20 33 20 33 19 34 19 34 13 32 13 32 24 36 24 36 15 34 15 34 24 37 24 37 23 38 23 38 22 38 22 -116.2982 2.3208 122.2896 -3.541 177.8648 116.6402 -1.7369 -121.717 3.2999 -178.1064 174.2702 58.8964 -66.4764 59.3587 -56.0151 178.6121 -63.2348 -178.6086 56.0186 -60.909 118.5199 53.3171 -127.2539 179.3513 -1.2197 58.3496 -120.6441 -53.4879 127.5184 179.469 0.4753 -173.2239 -57.8879 67.3518 -58.4455 56.8906 -177.8698 65.3951 -179.2688 -54.0292 60.9037 -118.6644 -53.1857 127.2462 -179.2034 1.2285 -58.9679 120.2341 52.8273 -127.9707 178.7027 -2.0953 -0.3441 -120.1782 115.7108 119.4052 -0.4288 -124.5399 -116.4008 123.7651 -0.3459 -0.0488 179.5377 -179.5138 0.0728 -179.7395 0.3594 -0.3518 179.7471 179.8238 -0.4545 0.2847 180.0063 0.1918 -179.0623 179.2499 -0.0042 179.6774 -0.0258 0.7488 -178.9544 -179.878 -0.2535 -0.7294 178.895 0.2848 -179.761 -179.8088 0.1454 179.8382 0.0449 -0.0625 -179.8558 -0.3494 179.6027 179.9312 -0.1167 -0.7591 179.675 178.9444 -0.6216 0.7172 -179.7045 -178.9074 0.6709 0.0636 -179.8893 -179.8898 0.1574 -0.1508 179.8921 179.8028 -0.1543 0.0266 -179.5516 179.5923 0.0141 -0.0195 -179.9272 179.7742 -0.1335 0.0691 -179.9685 -179.9746 -0.0122 0.0176 -179.9451 179.9258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 300.2228999999998 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AuxInfo=1/0/N:24,23,20,19,22,21,15,14,18,13,17,12,11,10,9,8,5,4,7,6,16,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.1/rA:38OOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s4;s5s8;s4;s5s10;s8;s9;s10;s11;s1s2s3;s12;s13s17;s14;s15s19;s12;s17;s21;s22s23;s4;s5;s6;s7;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313711 0.000000 2.345454 2.345485 0.000000 2.520402 3.524158 4.559424 0.000000 3.527359 2.522831 4.566217 2.624591 0.000000 1.483911 2.415410 3.563427 1.564380 2.560341 0.000000 2.415222 1.483567 3.563259 2.565074 1.564304 1.569900 0.000000 3.787881 4.201147 5.758529 1.533211 2.463804 2.439874 2.865055 0.000000 4.188338 3.786137 5.752662 2.450751 1.530450 2.847268 2.438439 1.406621 0.000000 2.928135 3.435478 4.302587 1.526425 2.458482 2.493231 2.904493 2.483107 2.847732 0.000000 3.444130 2.919418 4.304716 2.462245 1.525348 2.905129 2.490655 2.862125 2.478452 1.419296 0.000000 4.931176 5.568232 7.060688 2.648730 3.814411 3.596272 4.181710 1.434247 2.469550 3.698464 4.215837 0.000000 5.543115 4.910341 7.038541 3.797345 2.619782 4.153976 3.575239 2.464217 1.423394 4.190346 3.673287 2.874983 0.000000 3.644482 4.447002 4.701930 2.616302 3.781906 3.638786 4.205687 3.674201 4.176187 1.406774 2.452808 4.659988 5.445653 0.000000 4.457842 3.633030 4.705893 3.784979 2.616749 4.206548 3.634263 4.190133 3.673283 2.453140 1.406402 5.469811 4.636554 2.845489 0.000000 1.413447 1.413186 1.228541 3.477523 3.482479 2.380677 2.380365 4.582372 4.575433 3.412802 3.414198 5.887511 5.864473 4.108062 4.110269 0.000000 6.138310 6.392693 8.156640 3.936769 4.362656 4.709083 4.934899 2.475482 2.836386 4.816161 5.013321 1.454260 2.464149 5.835008 6.158348 6.949148 0.000000 6.370013 6.093461 8.120664 4.361594 3.877256 4.911726 4.669171 2.838045 2.436798 4.991104 4.772798 2.498116 1.397333 6.143359 5.784468 6.914113 1.434320 0.000000 4.620842 4.949777 5.080217 3.884353 4.334855 4.746505 4.971749 4.777196 4.974010 2.435159 2.816940 5.814052 6.130977 1.416501 2.455936 4.709568 6.838121 6.952408 0.000000 4.962575 4.607594 5.081833 4.336756 3.883982 4.974270 4.742482 4.983951 4.772804 2.817440 2.434740 6.154914 5.790997 2.455903 1.416602 4.710373 6.977834 6.797833 1.414493 0.000000 5.282005 6.420642 7.553341 3.138464 4.991011 4.168114 5.140969 2.529628 3.804655 4.287627 5.152547 1.435999 4.310003 4.949350 6.392165 6.456258 2.483027 3.795976 6.225351 6.847723 0.000000 7.344738 7.771667 9.461785 5.137060 5.796612 5.948773 6.307257 3.786239 4.271088 6.075775 6.391196 2.491576 3.776966 6.965524 7.509544 8.259433 1.434715 2.498235 7.998146 8.239424 2.837503 0.000000 6.625259 7.762559 8.921500 4.534231 6.248054 5.506874 6.437649 3.796477 4.933618 5.642608 6.469834 2.464801 5.138679 6.225160 7.670282 7.822902 2.847999 4.282299 7.460584 8.102159 1.396318 2.447794 0.000000 7.554660 8.365455 9.799271 5.379140 6.592959 6.280978 6.944325 4.295111 5.126260 6.420638 7.008272 2.861910 4.926368 7.134887 8.168135 8.638949 2.462323 3.774685 8.271711 8.734101 2.455225 1.395252 1.431436 0.000000 2.803711 4.360834 4.975355 1.100055 3.724508 2.198267 3.523882 2.221894 3.418500 2.194540 3.416236 2.836510 4.666119 2.777593 4.631980 4.013898 4.271583 4.992351 4.181424 4.931024 2.780079 5.257346 4.128892 5.207610 0.000000 4.382736 2.834407 5.015360 3.726140 1.101691 3.527141 2.207754 3.419155 2.205474 3.420724 2.203936 4.661680 2.777143 4.639667 2.793337 4.047089 4.949345 4.164104 4.943027 4.196651 5.936998 6.369207 7.125382 7.314664 4.826054 0.000000 2.092062 3.162704 4.226932 2.209760 3.349615 1.100935 2.240339 2.730386 3.287877 3.465051 3.928909 3.539768 4.395933 4.569570 5.267968 3.106689 4.597968 4.935384 5.766697 6.055581 3.957496 5.697717 5.175021 5.940617 2.524362 4.248293 0.000000 3.157521 2.091458 4.222175 3.358696 2.210946 2.240314 1.100826 3.311928 2.738915 3.930472 3.463324 4.427949 3.529442 5.268943 4.564138 3.102305 4.955955 4.563321 6.053601 5.762022 5.449316 6.270597 6.634109 6.993757 4.254889 2.524794 2.425083 0.000000 6.110778 5.065354 7.315667 4.636060 2.861260 4.809295 3.900845 3.450665 2.186067 4.823026 4.010765 3.970620 1.095753 6.072850 4.742168 6.199331 3.460790 2.171245 6.573120 6.004483 5.405753 4.666858 6.209060 5.902615 5.590558 2.573716 5.114495 3.738630 0.000000 3.869854 5.151678 5.125105 2.877853 4.635916 3.974811 4.866877 4.036679 4.828870 2.177719 3.448199 4.790464 6.098180 1.095877 3.941269 4.591017 6.081185 6.619282 2.185412 3.449759 4.752763 7.067389 5.953869 7.020018 2.596426 5.579428 4.744040 5.890744 6.841923 0.000000 5.160692 3.858697 5.130486 4.639107 2.879520 4.865934 3.968630 4.845160 4.040913 3.448202 2.177181 6.121230 4.769487 3.941162 1.095783 4.593501 6.621683 6.019867 3.449883 2.185704 7.180153 7.993130 8.425865 8.790474 5.573169 2.614243 5.887274 4.735569 4.619246 5.036862 0.000000 7.420576 7.004046 9.111088 5.457176 4.781582 5.957395 5.606112 3.934228 3.436189 6.039870 5.724542 3.484318 2.168316 7.170657 6.631168 7.908738 2.183864 1.096232 7.906875 7.669442 4.664616 2.714903 4.907351 4.105421 6.077791 4.889932 5.935193 5.386793 2.509605 7.664057 6.749820 0.000000 5.417996 5.916039 5.738298 4.787022 5.429712 5.685317 6.017902 5.729627 6.022888 3.428467 3.912388 6.661006 7.159542 2.179205 3.446440 5.528775 7.713607 7.911244 1.095461 2.177985 6.917392 8.792395 8.086375 8.960373 4.906610 6.026787 6.671554 7.108510 7.618371 2.514664 4.352510 8.854326 0.000000 5.929069 5.404393 5.740691 5.431644 4.787487 6.020298 5.680784 6.033579 5.727447 3.912880 3.428192 7.183037 6.639518 3.446276 2.179499 5.529904 7.932267 7.669847 2.177821 1.095456 7.890577 9.178654 9.114509 9.706546 6.014321 4.923647 7.110434 6.665605 6.736163 4.352120 2.515470 8.476610 2.504949 0.000000 4.724007 6.194104 7.004849 2.806809 5.104023 3.856322 5.077126 2.781683 4.179510 3.958582 5.051148 2.194424 4.968422 4.432606 6.275228 5.997039 3.478912 4.686230 5.785870 6.579190 1.094957 3.932338 2.156409 3.444220 2.102665 6.142041 3.689167 5.521818 6.047762 4.051960 7.165387 5.631057 6.397126 7.635220 0.000000 8.263077 8.488399 10.311048 6.087850 6.419752 6.828081 7.014148 4.656855 4.895616 6.953044 7.115261 3.479793 4.107178 7.878584 8.163159 9.095256 2.184065 2.714499 8.830178 8.957962 3.934067 1.096576 3.447052 2.167472 6.294935 6.845813 6.575622 6.877271 4.812619 8.049979 8.537383 2.468742 9.640949 9.847701 5.028913 0.000000 7.124904 8.496690 9.441949 5.189321 7.152203 6.156439 7.242715 4.688848 5.915467 6.293308 7.261744 3.457109 6.211179 6.709864 8.445878 8.406111 3.943415 5.377729 7.972454 8.754521 2.163400 3.433881 1.095474 2.189075 4.583790 8.080662 5.777459 7.477971 7.288739 6.270586 9.267941 5.983705 8.493817 9.762899 2.482037 4.345063 0.000000 8.595104 9.446423 10.861163 6.451191 7.675203 7.341724 8.021026 5.390420 6.195191 7.487633 8.090276 3.957119 5.900461 8.145029 9.227817 9.706526 3.457094 4.661936 9.270503 9.762018 3.440472 2.166200 2.190726 1.095310 6.219213 8.370960 6.949830 8.031251 6.826118 7.974175 9.843245 4.807498 9.913654 10.716859 4.337876 2.504269 2.512011 0.000000 0.4642644 0.1732221 0.1674845 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= 262 262 262 262 263 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 13252 LenP2D= 43227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.83D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1032.64151456881 -1032.61081119360 0.030703375202 -1032.86365411119 -0.252842917582 -1032.88259101910 -0.018936907916 -1032.98395562075 -0.101364601645 -1032.98834614273 -0.004390521983 -1032.98870168026 -0.000355537527 -1032.98886282269 -0.000161142433 -1032.98886816500 -0.000005342310 -1032.98854687323 0.000321291770 -1032.98855638324 -0.000009510004 -1032.98855414768 0.000002235558 -1032.98855684575 -0.000002698071 -1032.98855687264 -0.000000026893 -1032.98855687514 -0.000000002501 -1032.98855687530 -0.000000000158 -1032.98855687535 -0.000000000055 -1032.98855687534 0.000000000019 -1032.98855688 18 1.029017191273e+03 -6.387750493946e+03 2.335001981952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23442912e+00 4.80341817e-01 5.78384963e-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 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001380405 -0.001885256 -0.016131696 -0.009841895 -0.000603060 0.012704002 -0.063863400 -0.001273861 -0.018825844 0.005602142 0.000961792 -0.002023638 0.003554082 0.001588776 0.002956949 0.010917977 -0.003766840 -0.002690577 0.007212575 -0.003772835 0.008327085 0.000505683 -0.002496322 -0.006325149 -0.004731257 -0.002155899 0.007164591 0.001991017 -0.008585225 0.005952841 0.004297222 -0.009126533 -0.003446372 -0.007047197 -0.001173339 -0.010215094 -0.010340195 -0.000503973 0.004303261 -0.001532550 0.003458789 -0.006639527 -0.004588687 0.003673600 0.004539863 0.034803636 -0.000830753 0.010425804 0.012975281 0.001171960 0.009872043 0.015055835 0.000868496 -0.000656991 -0.001073108 0.005988905 -0.010825218 -0.006684921 0.006695498 0.008065583 -0.017727623 -0.000731785 0.003623397 -0.006397225 0.000755941 0.016592021 0.016638214 0.000502260 -0.006297293 0.008336016 -0.000488196 -0.016113279 -0.003515929 -0.000942533 0.005454980 0.001921638 -0.001138485 -0.003573461 0.003640436 0.004281512 0.004563236 0.005579263 0.004027068 -0.002166020 -0.001182276 -0.000033818 0.004543143 0.001582779 -0.000914885 -0.004913260 -0.001330546 -0.000577160 0.004986994 0.003165393 0.000375907 0.002778294 -0.001719365 0.003234732 -0.002370053 -0.002664927 0.003361984 0.000821698 -0.000075101 -0.000298477 -0.003584691 0.003272825 0.000334681 0.003332655 0.000321992 -0.000187223 -0.004233842 0.004322601 0.000204559 0.000023564 0.063863400 0.009284184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.99819661170 -1032.99908251627 -0.000885904576 -1032.99902241749 0.000060098782 -1032.99909545777 -0.000073040282 -1032.99909708903 -0.000001631260 -1032.99887362784 0.000223461190 -1032.99888208033 -0.000008452486 -1032.99887976902 0.000002311310 -1032.99888245717 -0.000002688153 -1032.99888247215 -0.000000014977 -1032.99888247360 -0.000000001452 -1032.99888247365 -0.000000000048 -1032.99888247369 -0.000000000043 -1032.99888247370 -0.000000000011 -1032.99888247 14 1.027974905164e+03 -6.338979832299e+03 2.311251600488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819905 -18.819825 -18.767390 -10.071465 -9.991923 -9.991856 -9.941052 -9.940411 -9.934684 -9.932667 -9.931732 -9.931543 -9.923311 -9.922986 -9.922985 -9.921818 -9.921036 -9.920464 -9.919974 -9.919609 -9.913667 -9.913514 -9.912559 -9.912256 -1.055403 -0.962976 -0.953396 -0.837905 -0.802210 -0.773149 -0.751257 -0.729899 -0.709255 -0.692957 -0.685072 -0.668997 -0.665136 -0.604728 -0.594160 -0.578147 -0.562307 -0.555124 -0.552043 -0.542968 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236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13245 0.85919 0.95580 0.91146 0.96015 1.28749 1.15651 0.13944 0.45820 0.36917 1.13245 0.85919 0.95598 0.91030 1.03099 1.28788 1.08542 0.22596 0.45899 0.28311 1.13256 0.85912 0.98516 0.83127 1.05960 1.05008 1.26654 0.21610 0.36929 0.40307 1.17424 0.81385 0.71327 0.74481 0.87205 0.85038 0.93144 0.11635 0.08033 0.25780 1.17425 0.81386 0.71450 0.74530 0.87356 0.84900 0.93010 0.13479 0.08858 0.26371 1.17451 0.81393 0.74624 0.58510 0.77083 0.93735 0.82145 0.06135 0.17094 0.05766 1.17451 0.81393 0.74643 0.58361 0.68368 0.93590 0.91025 0.01385 0.16178 0.11189 1.17433 0.81365 0.74578 0.42733 0.90418 0.78561 0.90774 -0.17372 0.21325 -0.05984 1.17435 0.81377 0.74899 0.40798 0.88980 0.78077 0.92771 -0.10842 0.20359 -0.23709 1.17435 0.81378 0.75131 0.39738 0.82690 0.85497 0.91784 0.06302 0.01201 -0.21676 1.17435 0.81378 0.75157 0.39804 0.84274 0.85736 0.89998 0.05217 0.01118 -0.19848 1.17433 0.81372 0.74854 0.52206 0.91502 0.77674 0.91954 -0.10098 0.21863 -0.15215 1.17436 0.81399 0.74816 0.58170 0.92291 0.76405 0.93696 0.12311 0.25152 0.18845 1.17437 0.81401 0.75210 0.56502 0.82531 0.85848 0.93424 0.18153 0.14139 0.20671 1.17437 0.81401 0.75200 0.56620 0.82624 0.85808 0.93401 0.17419 0.14098 0.21290 1.17459 0.81424 0.80887 0.16573 0.86142 0.78464 0.78839 0.04315 0.14870 0.17181 1.17435 0.81379 0.75423 0.45749 0.91977 0.77039 0.91601 -0.20289 0.20571 -0.22985 1.17438 0.81397 0.75107 0.57743 0.93510 0.75700 0.92046 0.20286 0.24665 0.10698 1.17442 0.81415 0.75533 0.53468 0.81897 0.86709 0.91659 0.15667 0.15406 0.04089 1.17442 0.81415 0.75540 0.53463 0.82851 0.86842 0.90550 0.20330 0.16117 -0.01294 1.17436 0.81398 0.75066 0.55420 0.93481 0.76251 0.92040 0.11209 0.24917 0.12728 1.17438 0.81398 0.75229 0.56477 0.91754 0.75510 0.93948 0.10024 0.25018 0.17309 1.17441 0.81410 0.75451 0.53462 0.91816 0.74961 0.93581 -0.00737 0.24465 0.13333 1.17441 0.81414 0.75421 0.53838 0.93785 0.75246 0.91547 0.13690 0.24305 -0.02364 0.51613 0.22275 0.51435 0.21113 0.51688 0.20447 0.51719 0.20559 0.51580 0.23673 0.51578 0.23985 0.51577 0.23906 0.51520 0.24300 0.51551 0.25585 0.51552 0.25561 0.51776 0.25445 0.51562 0.24143 0.51564 0.25332 0.51556 0.25237 Mulliken charges: 1 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 36 37 38 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.229865 -0.230260 -0.172777 -0.554520 -0.587641 -0.139359 -0.135819 0.261688 0.398566 0.405215 0.397295 0.164543 -0.505205 -0.453169 -0.452976 0.238449 0.420998 -0.485900 -0.232835 -0.232565 -0.399454 -0.441041 -0.251820 -0.243228 0.261117 0.274521 0.278654 0.277225 0.247474 0.244377 0.245166 0.241800 0.228641 0.228865 0.227790 0.242943 0.231038 0.232070 0.00000 2.36797421e+00 5.75168656e-01 5.94269670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0188 1.4619 1.5105 6.3753 -151.6950 -138.1348 -123.9183 -16.1867 -6.3746 -3.6200 -13.7789 -0.2188 13.9977 -16.1867 -6.3746 -3.6200 203.6324 -3.0165 10.5939 -26.9303 74.3865 22.8014 25.1633 12.8493 0.3627 12.2577 -6437.9135 -1615.3682 -1332.0777 -227.3317 -127.3020 -30.6001 -24.6363 -37.2981 -10.1923 -1421.4030 -1224.5026 -532.6677 -16.9709 -4.4348 -28.7131 0 -1032.9988825 5.526E-9 1.341E-4 -10.2442986,-0.1626733,10.4069719,-12.0344179,-4.7393312,-2.6913583 C01 [X(C21H14O3)] 2.3679742 0.5751687 0.5942697 @ -0.000408482 0.000024767 0.000291687 -0.000200378 0.000012679 -0.000447659 0.000613414 0.000037093 0.000196040 -0.000084340 0.000135010 -0.000157313 -0.000163160 0.000121841 0.000051532 0.000122979 -0.000033155 0.000361626 0.000342902 -0.000033715 -0.000208063 -0.000023688 0.000022956 0.000223709 0.000023456 0.000020557 -0.000114977 0.000039381 -0.000148032 0.000120115 0.000113288 -0.000158492 -0.000043132 -0.000060098 -0.000042267 -0.000198757 0.000084180 -0.000032532 0.000002252 -0.000137645 0.000156565 -0.000084756 -0.000167866 0.000159206 -0.000013740 -0.000178261 -0.000066581 -0.000029838 0.000223925 0.000012504 0.000097136 -0.000108771 0.000008874 -0.000020529 0.000097186 -0.000084625 -0.000120941 0.000030605 -0.000070491 0.000182213 -0.000127065 0.000015782 0.000094885 -0.000120553 0.000001377 0.000103699 0.000242775 0.000012825 0.000032929 -0.000068318 -0.000011882 -0.000241817 0.000024105 -0.000012624 0.000022934 0.000023112 -0.000008284 0.000000476 -0.000077556 -0.000036066 -0.000116545 -0.000120456 -0.000029194 0.000051192 0.000048200 0.000031035 -0.000028633 0.000017439 -0.000023193 0.000062863 0.000060075 -0.000016517 -0.000021826 0.000000557 -0.000002389 -0.000009023 -0.000046138 0.000009815 0.000060695 -0.000004138 0.000005159 -0.000052030 0.000045278 0.000009378 -0.000014936 0.000035315 0.000003921 -0.000076369 -0.000087533 -0.000001409 -0.000017661 -0.000003727 0.000010105 0.000062564 300.2228999999998 AuxInfo=1/0/N:24,23,20,19,22,21,15,14,18,13,17,12,11,10,9,8,5,4,7,6,16,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.1/rA:38OOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s4;s5s8;s4;s5s10;s8;s9;s10;s11;s1s2s3;s12;s13s17;s14;s15s19;s12;s17;s21;s22s23;s4;s5;s6;s7;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000297647 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,23,20,19,22,21,15,14,18,13,17,12,11,10,9,8,5,4,7,6,16,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.1/rA:38OOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s4;s5s8;s4;s5s10;s8;s9;s10;s11;s1s2s3;s12;s13s17;s14;s15s19;s12;s17;s21;s22s23;s4;s5;s6;s7;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16103.inp" -scrdir="/scratch/" chk=000297647-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297647 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 36 37 38 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000614 0.000133 0.010518 0.002951 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.037136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.7544598121 268 632 268 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,23,20,19,22,21,15,14,18,13,17,12,11,10,9,8,5,4,7,6,16,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.1/rA:38OOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s4;s5s8;s4;s5s10;s8;s9;s10;s11;s1s2s3;s12;s13s17;s14;s15s19;s12;s17;s21;s22s23;s4;s5;s6;s7;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313710 0.000000 2.345454 2.345485 0.000000 2.520401 3.524157 4.559424 0.000000 3.527359 2.522831 4.566218 2.624590 0.000000 1.483911 2.415410 3.563428 1.564380 2.560340 0.000000 2.415222 1.483568 3.563260 2.565074 1.564304 1.569900 0.000000 3.787881 4.201147 5.758529 1.533211 2.463804 2.439874 2.865055 0.000000 4.188338 3.786137 5.752663 2.450751 1.530450 2.847268 2.438440 1.406621 0.000000 2.928134 3.435477 4.302587 1.526425 2.458482 2.493231 2.904492 2.483107 2.847732 0.000000 3.444129 2.919418 4.304716 2.462245 1.525348 2.905128 2.490655 2.862125 2.478452 1.419295 0.000000 4.931177 5.568233 7.060689 2.648731 3.814411 3.596272 4.181710 1.434247 2.469550 3.698464 4.215837 0.000000 5.543115 4.910341 7.038541 3.797345 2.619782 4.153976 3.575238 2.464217 1.423394 4.190346 3.673288 2.874983 0.000000 3.644482 4.447002 4.701931 2.616303 3.781906 3.638786 4.205687 3.674201 4.176187 1.406774 2.452807 4.659988 5.445653 0.000000 4.457841 3.633030 4.705893 3.784979 2.616749 4.206548 3.634263 4.190133 3.673283 2.453140 1.406402 5.469811 4.636554 2.845489 0.000000 1.413446 1.413186 1.228541 3.477522 3.482479 2.380676 2.380365 4.582372 4.575434 3.412802 3.414197 5.887511 5.864473 4.108063 4.110269 0.000000 6.138310 6.392693 8.156640 3.936770 4.362655 4.709083 4.934899 2.475482 2.836386 4.816162 5.013321 1.454259 2.464149 5.835009 6.158349 6.949148 0.000000 6.370013 6.093461 8.120664 4.361594 3.877256 4.911726 4.669171 2.838045 2.436798 4.991104 4.772798 2.498116 1.397334 6.143359 5.784468 6.914113 1.434320 0.000000 4.620842 4.949776 5.080217 3.884352 4.334855 4.746505 4.971749 4.777195 4.974009 2.435158 2.816940 5.814052 6.130976 1.416501 2.455936 4.709567 6.838121 6.952408 0.000000 4.962574 4.607594 5.081834 4.336756 3.883982 4.974270 4.742482 4.983951 4.772804 2.817440 2.434740 6.154914 5.790997 2.455903 1.416602 4.710374 6.977834 6.797833 1.414493 0.000000 5.282006 6.420642 7.553341 3.138464 4.991011 4.168114 5.140970 2.529628 3.804655 4.287627 5.152547 1.435999 4.310004 4.949350 6.392165 6.456258 2.483027 3.795976 6.225351 6.847724 0.000000 7.344738 7.771668 9.461786 5.137061 5.796612 5.948773 6.307257 3.786240 4.271088 6.075776 6.391196 2.491576 3.776966 6.965524 7.509545 8.259432 1.434716 2.498236 7.998146 8.239424 2.837503 0.000000 6.625259 7.762560 8.921501 4.534231 6.248054 5.506874 6.437649 3.796477 4.933617 5.642608 6.469835 2.464801 5.138679 6.225161 7.670283 7.822902 2.847999 4.282299 7.460584 8.102159 1.396318 2.447794 0.000000 7.554660 8.365455 9.799271 5.379140 6.592958 6.280978 6.944324 4.295110 5.126259 6.420638 7.008272 2.861909 4.926368 7.134887 8.168135 8.638948 2.462323 3.774685 8.271711 8.734100 2.455224 1.395252 1.431436 0.000000 2.803711 4.360834 4.975356 1.100055 3.724507 2.198267 3.523882 2.221894 3.418499 2.194540 3.416235 2.836510 4.666119 2.777594 4.631980 4.013898 4.271583 4.992351 4.181424 4.931024 2.780079 5.257346 4.128892 5.207610 0.000000 4.382735 2.834406 5.015360 3.726140 1.101691 3.527141 2.207754 3.419155 2.205475 3.420724 2.203936 4.661681 2.777143 4.639666 2.793337 4.047088 4.949345 4.164104 4.943026 4.196650 5.936999 6.369207 7.125382 7.314664 4.826053 0.000000 2.092062 3.162704 4.226933 2.209759 3.349614 1.100935 2.240339 2.730386 3.287878 3.465051 3.928909 3.539768 4.395933 4.569570 5.267968 3.106689 4.597968 4.935385 5.766697 6.055581 3.957496 5.697717 5.175020 5.940616 2.524362 4.248293 0.000000 3.157521 2.091458 4.222176 3.358696 2.210946 2.240315 1.100826 3.311928 2.738915 3.930472 3.463324 4.427950 3.529442 5.268944 4.564138 3.102305 4.955955 4.563321 6.053600 5.762022 5.449317 6.270597 6.634110 6.993757 4.254889 2.524794 2.425083 0.000000 6.110777 5.065354 7.315667 4.636060 2.861259 4.809294 3.900845 3.450665 2.186067 4.823026 4.010765 3.970620 1.095753 6.072850 4.742168 6.199331 3.460790 2.171245 6.573119 6.004482 5.405753 4.666859 6.209060 5.902615 5.590558 2.573717 5.114494 3.738629 0.000000 3.869854 5.151678 5.125106 2.877854 4.635916 3.974811 4.866878 4.036680 4.828870 2.177720 3.448199 4.790464 6.098180 1.095878 3.941270 4.591017 6.081186 6.619283 2.185412 3.449760 4.752763 7.067389 5.953869 7.020017 2.596427 5.579428 4.744040 5.890744 6.841924 0.000000 5.160692 3.858697 5.130487 4.639108 2.879521 4.865935 3.968631 4.845161 4.040913 3.448202 2.177182 6.121231 4.769487 3.941162 1.095783 4.593502 6.621683 6.019868 3.449883 2.185703 7.180154 7.993131 8.425866 8.790474 5.573170 2.614243 5.887274 4.735570 4.619246 5.036863 0.000000 7.420576 7.004046 9.111088 5.457176 4.781582 5.957395 5.606112 3.934228 3.436189 6.039870 5.724542 3.484318 2.168316 7.170657 6.631168 7.908737 2.183864 1.096232 7.906874 7.669442 4.664616 2.714903 4.907351 4.105421 6.077790 4.889932 5.935193 5.386793 2.509605 7.664057 6.749820 0.000000 5.417996 5.916039 5.738298 4.787022 5.429712 5.685317 6.017902 5.729626 6.022888 3.428467 3.912388 6.661006 7.159542 2.179205 3.446440 5.528775 7.713607 7.911245 1.095462 2.177986 6.917392 8.792394 8.086375 8.960373 4.906609 6.026787 6.671553 7.108511 7.618370 2.514664 4.352511 8.854326 0.000000 5.929068 5.404393 5.740691 5.431644 4.787487 6.020298 5.680784 6.033579 5.727447 3.912880 3.428192 7.183037 6.639517 3.446275 2.179499 5.529904 7.932267 7.669847 2.177821 1.095456 7.890577 9.178654 9.114510 9.706546 6.014321 4.923646 7.110434 6.665605 6.736162 4.352121 2.515470 8.476610 2.504950 0.000000 4.724007 6.194104 7.004850 2.806809 5.104023 3.856322 5.077126 2.781682 4.179510 3.958582 5.051147 2.194424 4.968422 4.432606 6.275228 5.997039 3.478912 4.686231 5.785870 6.579190 1.094956 3.932338 2.156409 3.444219 2.102665 6.142040 3.689166 5.521818 6.047762 4.051960 7.165388 5.631057 6.397126 7.635220 0.000000 8.263077 8.488399 10.311049 6.087850 6.419752 6.828081 7.014148 4.656855 4.895615 6.953044 7.115261 3.479792 4.107179 7.878583 8.163159 9.095255 2.184064 2.714499 8.830177 8.957962 3.934067 1.096576 3.447052 2.167472 6.294934 6.845814 6.575622 6.877271 4.812619 8.049979 8.537384 2.468743 9.640948 9.847701 5.028912 0.000000 7.124904 8.496690 9.441950 5.189321 7.152202 6.156439 7.242715 4.688848 5.915467 6.293308 7.261744 3.457109 6.211179 6.709864 8.445878 8.406111 3.943415 5.377729 7.972454 8.754520 2.163400 3.433881 1.095474 2.189075 4.583790 8.080662 5.777459 7.477971 7.288739 6.270585 9.267942 5.983705 8.493817 9.762899 2.482037 4.345063 0.000000 8.595104 9.446423 10.861164 6.451191 7.675203 7.341724 8.021026 5.390419 6.195191 7.487633 8.090276 3.957118 5.900461 8.145029 9.227817 9.706525 3.457094 4.661936 9.270502 9.762018 3.440471 2.166200 2.190725 1.095310 6.219213 8.370960 6.949829 8.031251 6.826118 7.974174 9.843246 4.807498 9.913653 10.716859 4.337875 2.504269 2.512010 0.000000 C21H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,23,20,19,22,21,15,14,18,13,17,12,11,10,9,8,5,4,7,6,16,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.1/rA:38OOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5s6;s4;s5s8;s4;s5s10;s8;s9;s10;s11;s1s2s3;s12;s13s17;s14;s15s19;s12;s17;s21;s22s23;s4;s5;s6;s7;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4642644 0.1732221 0.1674845 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 13252 LenP2D= 43227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.83D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 261 261 261 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1032.66409974604 -1032.57356811261 0.090531633429 -1032.86070401372 -0.287135901109 -1032.89834786330 -0.037643849574 -1032.99167494124 -0.093327077947 -1032.99861053890 -0.006935597655 -1032.99905652881 -0.000445989915 -1032.99914154177 -0.000085012958 -1032.99914954599 -0.000008004221 -1032.99888370222 0.000265843775 -1032.99889427150 -0.000010569281 -1032.99888919803 0.000005073471 -1032.99889509322 -0.000005895186 -1032.99889526221 -0.000000168998 -1032.99889526518 -0.000000002964 -1032.99889526555 -0.000000000372 -1032.99889526557 -0.000000000024 -1032.99889526559 -0.000000000015 -1032.99889527 18 1.027974828730e+03 -6.338979696877e+03 2.311251513070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 6.27D+02 1.20D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.43D+02 2.04D+00. 114 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 9.78D-01 7.43D-02. 114 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 4.87D-04 1.49D-03. 94 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.63D-07 4.10D-05. 19 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.90D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 5.63D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.62D-15 Solved reduced A of dimension 572 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.292 -19.772 152.712 -14.164 -4.066 222.089 553.244 -39.038 252.950 -49.046 -10.049 529.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7154.100S 2018-04-21T14:21:45.000+02:00 -18.81990 -18.81983 -18.76739 -10.07146 -9.99193 -9.99186 -9.94105 -9.94041 -9.93468 -9.93266 -9.93173 -9.93154 -9.92331 -9.92299 -9.92299 -9.92182 -9.92104 -9.92047 -9.91998 -9.91961 -9.91367 -9.91352 -9.91256 -9.91226 -1.05540 -0.96298 -0.95340 -0.83791 -0.80221 -0.77315 -0.75126 -0.72990 -0.70926 -0.69296 -0.68507 -0.66900 -0.66514 -0.60473 -0.59416 -0.57815 -0.56231 -0.55512 -0.55204 -0.54297 -0.51690 -0.49163 -0.47920 -0.46567 -0.46431 -0.45423 -0.44924 -0.43569 -0.42093 -0.41108 -0.40346 -0.40200 -0.39290 -0.38866 -0.38784 -0.38495 -0.37788 -0.37288 -0.36604 -0.36393 -0.35661 -0.34696 -0.32916 -0.32210 -0.32091 -0.31744 -0.31033 -0.30268 -0.30011 -0.29294 -0.27179 -0.26485 -0.26088 -0.24991 -0.23588 -0.23139 -0.22757 -0.20565 -0.08704 -0.05933 -0.04555 -0.04277 -0.02724 -0.02396 0.01178 0.03200 0.07061 0.07944 0.08380 0.08523 0.08886 0.09026 0.09937 0.10274 0.10403 0.10776 0.11518 0.12080 0.12566 0.12804 0.12878 0.13545 0.14322 0.14606 0.15968 0.16209 0.17506 0.18028 0.18682 0.19552 0.20549 0.21177 0.21340 0.21891 0.22202 0.22773 0.23302 0.24224 0.24945 0.25428 0.25857 0.26402 0.26598 0.27340 0.28152 0.28164 0.28884 0.29770 0.30397 0.30921 0.31846 0.31953 0.32001 0.32252 0.33017 0.34002 0.34578 0.34811 0.35085 0.35253 0.35909 0.36186 0.36614 0.36693 0.37269 0.37667 0.37787 0.38194 0.38416 0.39507 0.40038 0.40452 0.41061 0.41309 0.41491 0.42609 0.44147 0.44405 0.44861 0.45538 0.46502 0.47178 0.48037 0.48966 0.49931 0.50399 0.51537 0.52275 0.53726 0.53810 0.55109 0.56016 0.56893 0.57770 0.59232 0.59333 0.61116 0.61507 0.62485 0.63268 0.63544 0.64689 0.65918 0.66508 0.67587 0.68489 0.69721 0.70922 0.72625 0.72977 0.75539 0.77727 0.78362 0.79008 0.80301 0.81708 0.82630 0.84769 0.87054 0.89635 0.90778 0.91432 0.92264 0.92695 0.93153 0.94488 0.95400 0.96622 0.97642 0.98771 0.99764 1.00338 1.02725 1.03531 1.04433 1.05164 1.08328 1.10309 1.12329 1.12913 1.14042 1.15649 1.18917 1.19617 1.20866 1.21680 1.25221 1.28397 1.29635 1.30678 1.33262 1.33899 1.38685 1.43755 1.45124 1.48491 1.61093 1.61604 1.72640 1.85499 22.25131 22.34909 22.38504 22.46095 22.48883 22.54320 22.55935 22.56806 22.58324 22.59199 22.62558 22.66023 22.67383 22.68301 22.69594 22.70601 22.73115 22.75491 22.76480 22.80136 22.83222 41.48959 41.51543 41.54261 1-A. Mulliken charges: 1 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 36 37 38 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.229879 -0.230253 -0.172781 -0.554557 -0.587490 -0.139336 -0.135917 0.261719 0.398521 0.405183 0.397282 0.164516 -0.505219 -0.453166 -0.452997 0.238476 0.420996 -0.485878 -0.232830 -0.232555 -0.399451 -0.441034 -0.251827 -0.243220 0.261120 0.274491 0.278660 0.277228 0.247485 0.244386 0.245175 0.241798 0.228641 0.228862 0.227799 0.242942 0.231044 0.232068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.229879 -0.230253 -0.172781 -0.293437 -0.312999 0.139324 0.141310 0.261719 0.398521 0.405183 0.397282 0.164516 -0.257734 -0.208780 -0.207822 0.238476 0.420996 -0.244080 -0.004190 -0.003693 -0.171652 -0.198092 -0.020784 -0.011153 0.00000 2.36430130e+00 5.88857307e-01 5.95243327e-01 3.07291752e+02 -1.97723871e+01 1.52711958e+02 -1.41642499e+01 -4.06602267e+00 2.22089365e+02 0.0005 0.0007 0.0008 5.1452 9.2720 12.6897 46.9039 61.0249 74.5617 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9003 61.0053 74.5562 79.2795 124.7612 138.8248 163.8737 172.5225 225.3113 260.6385 282.6692 311.5700 329.4643 373.7322 417.9584 427.9634 448.4215 465.8794 474.6191 503.5482 515.8796 527.9099 546.4428 573.5214 583.7379 614.9074 643.4224 660.0622 665.7303 677.3060 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