Gaussian 09 GINC-KIMIK2100 CBGUSER 000151893 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,15,19,12,18,11,17,14,9,16,6,13,8,4,10,2,3,7,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:33OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s2;s1s4s5;s3;s6;s8s9;s4;s6;s10;s8;s11s12;s13;s14s16;s13;s16;s18;s19s20;s2;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25438.inp" -scrdir="/scratch/" chk=000151893.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151893 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 16 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 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 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 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 (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 1 1 2 2 2 2 3 3 4 4 5 6 6 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 5 7 3 4 6 22 5 8 7 11 7 9 12 10 14 10 23 24 13 15 25 15 26 16 18 17 27 28 17 19 29 20 30 21 31 21 32 33 1.3511 1.3493 1.5114 1.5172 1.5038 1.0973 1.3508 1.4721 1.3467 1.4421 1.516 1.5118 1.3477 1.4174 1.4008 1.5332 1.0939 1.0965 1.4369 1.3475 1.0843 1.4558 1.0847 1.4235 1.413 1.3994 1.0882 1.0847 1.4 1.4186 1.0885 1.4057 1.0867 1.3914 1.0884 1.3933 1.0868 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 5 2 2 7 1 3 2 2 9 1 4 3 3 10 6 6 6 10 10 23 8 8 9 4 4 15 6 6 15 10 10 16 8 8 17 11 11 12 13 13 17 14 14 16 13 13 20 16 16 21 18 18 21 19 19 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 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 4 6 22 6 22 22 5 8 8 7 11 11 3 7 9 12 12 4 5 10 14 14 10 23 24 23 24 24 9 13 13 15 25 25 15 26 26 16 18 18 17 27 27 12 28 28 17 19 19 16 29 29 20 30 30 21 31 31 21 32 32 20 33 33 99.6448 112.456 110.6807 112.7671 111.0635 109.8976 110.398 120.3319 125.464 112.1418 119.2449 126.0248 124.9854 108.8206 114.9961 120.9735 123.958 125.6786 105.5623 121.277 119.6066 119.0856 112.5247 107.8397 109.54 110.5037 108.338 107.9988 119.1066 120.0759 120.7833 119.7333 119.3534 120.8717 121.0278 121.6354 117.2725 119.2955 124.3116 116.366 121.1285 121.0995 117.7635 121.5411 120.6655 117.6105 119.3718 120.961 119.6665 120.9635 118.3891 120.6319 122.1237 121.3612 116.5113 121.0162 120.3069 118.6696 120.6844 119.5579 119.7569 118.8154 120.6286 120.5509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 22 22 3 3 6 6 22 22 3 3 4 4 22 22 2 2 8 8 2 2 5 5 2 2 11 11 2 2 7 7 3 2 2 2 12 12 12 2 2 9 9 3 3 14 14 3 3 10 10 6 6 23 23 24 24 8 8 9 9 4 4 25 25 6 6 26 26 10 10 18 18 10 10 16 16 8 8 27 27 13 13 19 19 13 13 17 17 13 13 30 30 16 16 31 31 18 18 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 11 11 11 11 7 9 9 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 8 5 8 5 8 7 11 7 11 7 11 9 12 9 12 9 12 1 7 1 7 10 14 10 14 1 5 1 5 15 25 15 25 4 10 23 24 10 23 24 15 26 15 26 9 13 9 13 17 27 17 27 8 13 8 13 8 13 16 18 16 18 12 28 12 28 11 28 11 28 17 19 17 19 20 30 20 30 16 29 16 29 14 29 14 29 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 16.3506 -142.8371 136.0191 -23.1687 -100.638 100.1742 -18.6821 144.1705 -138.1221 24.7305 98.0181 -99.1293 46.6143 -130.4098 158.3341 -18.6901 -77.1649 105.8109 51.4942 -9.3962 -150.6242 148.4853 3.4727 -178.5643 -152.3927 25.5704 -44.8983 14.0088 153.6486 -147.4443 -14.4058 167.918 145.8597 -31.8165 -2.8087 -49.6677 -171.796 70.9033 127.2561 5.1278 -112.1729 2.1574 179.1613 -174.5907 2.4132 -6.3902 175.7209 175.6364 -2.2525 -175.8565 3.0573 2.1513 -178.9348 28.8336 -153.293 149.4424 -32.6841 -92.4262 85.4472 0.0617 -177.9806 -177.7912 4.1664 -3.8253 -178.7924 173.8149 -1.1522 10.4398 -174.4453 -166.6904 8.4245 2.2675 -177.4363 -179.5371 0.759 176.2951 -2.9696 -1.7994 178.9358 0.2038 178.7814 -178.7452 -0.1676 -2.4314 179.0229 177.2764 -1.2693 0.9145 179.9186 -178.7885 0.2156 1.1903 -179.1257 -179.5114 0.1726 -1.5735 179.2522 179.4064 0.2321 0.5474 179.7224 -179.1359 0.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10156 LenP2D= 33884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.53D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00782 0.01182 0.01259 0.01442 0.01500 0.01665 0.01677 0.01777 0.01864 0.01906 0.01927 0.01965 0.01992 0.02019 0.02065 0.02085 0.02095 0.02097 0.02106 0.02131 0.02173 0.02189 0.02283 0.02495 0.02822 0.03584 0.03892 0.04856 0.05951 0.06427 0.06882 0.08662 0.10657 0.11701 0.15882 0.15948 0.15995 0.15998 0.16000 0.16001 0.16003 0.16030 0.16193 0.17758 0.21182 0.22000 0.22216 0.22459 0.22673 0.22809 0.24264 0.24483 0.24630 0.24986 0.26106 0.28354 0.29323 0.30076 0.30746 0.31563 0.34087 0.34451 0.34888 0.34987 0.34998 0.35022 0.35193 0.35231 0.35404 0.35438 0.35465 0.35481 0.36038 0.37029 0.37593 0.38504 0.40047 0.40486 0.41173 0.41393 0.42775 0.44020 0.44458 0.44526 0.45752 0.46200 0.46625 0.50899 0.52969 0.53700 0.54120 0.79493 RFO step: Lambda=-1.11909694D-05. 1 2 3 0.00151425 0.00010959 0.00000054 0.00035028 0.00028502 0.00028502 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 A64 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 2.92985 2.92809 2.94823 2.96690 2.82875 2.12201 2.59395 2.74105 2.60744 2.72427 2.58474 2.88035 2.59753 2.68383 2.72160 2.91404 2.09614 2.10336 2.73099 2.62465 2.06813 2.77361 2.07459 2.74279 2.71837 2.61949 2.07041 2.07134 2.71261 2.70450 2.07143 2.64104 2.06702 2.63995 2.07216 2.69967 2.07038 2.06962 1.89540 2.02444 1.80241 2.01407 1.84311 1.86264 1.74862 2.07809 2.44972 1.74425 2.05758 2.45896 3.09317 2.01575 2.02931 2.05318 2.19617 3.07938 2.00722 2.07591 2.10248 2.10439 2.03988 1.90270 1.89596 1.89886 1.88469 1.83037 2.15479 2.07258 2.05567 2.05420 2.11228 2.11205 2.13282 2.09528 2.05507 2.09405 2.13611 2.05303 2.11152 2.06114 2.11052 2.14779 2.07802 2.05524 2.08243 2.09052 2.11023 2.10114 2.10706 2.07498 2.11867 2.09025 2.07426 2.11235 2.06976 2.10108 2.10383 2.09305 2.08631 2.08797 2.10280 2.09241 0.14890 -2.89276 2.45058 -0.59109 -1.80190 1.43962 -0.14214 2.82035 -2.44936 0.51314 1.78135 -1.53935 0.60552 -2.63210 2.85053 -0.38710 -1.39115 1.65441 1.19201 -0.10344 -2.08669 2.90104 0.27201 -2.89974 -2.71506 0.39637 -1.14657 0.08403 2.24727 -2.80531 -0.30629 2.93792 2.55343 -0.48555 0.01340 -0.33595 -2.49721 1.80073 2.91061 0.74934 -1.23590 0.07513 -3.07249 3.11047 -0.03715 0.01221 3.13476 -3.09919 0.02337 -3.12659 0.01801 -0.01565 3.12895 0.01773 -3.10500 2.18095 -0.94178 -2.12478 1.03568 -0.01215 3.12932 3.11149 -0.03023 -0.02271 -3.09235 3.01628 -0.05335 0.15442 -3.05824 -2.98128 0.08925 -0.00685 3.13729 3.13486 -0.00419 -3.13735 0.00222 0.00412 -3.13949 -0.00403 -3.14019 3.13447 -0.00169 0.01505 -3.13188 -3.12912 0.00713 0.00163 -3.14089 -3.13737 0.00330 -0.00142 3.13976 -3.14101 0.00017 0.00118 -3.14080 -3.13948 0.00174 -0.00131 3.14066 3.14069 -0.00052 0.00139 0.00163 0.00029 0.00008 0.00014 -0.00043 0.00000 0.00002 -0.00049 0.00026 0.00034 0.00024 0.00004 0.00016 -0.00010 0.00005 -0.00005 -0.00004 -0.00004 -0.00002 0.00015 0.00051 -0.00002 0.00029 0.00000 0.00023 0.00003 0.00008 -0.00010 0.00011 0.00002 0.00010 0.00006 0.00012 0.00002 0.00007 0.00005 0.00006 -0.00036 0.00015 0.00012 0.00021 0.00004 -0.00015 0.00021 -0.00010 -0.00010 0.00035 -0.00030 -0.00001 0.00041 -0.00018 -0.00017 0.00007 0.00010 0.00040 -0.00001 0.00002 0.00005 -0.00006 0.00005 -0.00011 0.00004 0.00005 -0.00008 0.00007 0.00005 0.00002 -0.00007 0.00014 -0.00010 -0.00003 -0.00027 0.00016 0.00011 0.00003 -0.00007 0.00004 0.00009 0.00017 -0.00026 0.00009 0.00004 -0.00013 -0.00005 -0.00008 0.00013 -0.00002 -0.00015 0.00018 0.00000 0.00010 -0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00008 0.00002 -0.00006 0.00003 0.00000 -0.00010 0.00007 -0.00002 0.00004 -0.00005 0.00001 0.00017 -0.00004 0.00012 0.00001 0.00017 0.00003 0.00006 -0.00016 -0.00012 -0.00009 -0.00006 -0.00034 -0.00003 -0.00021 0.00011 -0.00005 -0.00001 -0.00021 -0.00018 0.00048 0.00000 0.00028 -0.00019 -0.00008 -0.00011 0.00021 0.00018 0.00002 -0.00003 -0.00003 -0.00007 -0.00006 -0.00006 -0.00011 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00000 0.00004 0.00004 0.00007 0.00005 0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00002 -0.00001 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-0.00014 -0.00043 0.00014 0.00114 -0.00012 0.00036 -0.00012 0.00040 0.00003 0.00011 -0.00036 0.00013 0.00000 0.00012 0.00009 0.00005 0.00001 -0.00002 0.00004 0.00006 -0.00152 0.00004 0.00225 -0.00027 0.00088 -0.00093 -0.00033 0.00007 0.00096 0.00006 -0.00086 0.00300 0.00689 0.00010 -0.00034 0.00000 0.00031 0.00620 0.00032 -0.00015 0.00034 -0.00017 0.00007 -0.00053 0.00004 -0.00006 -0.00001 0.00056 0.00023 0.00006 -0.00026 -0.00011 0.00018 0.00006 -0.00070 0.00058 0.00012 0.00008 -0.00014 0.00006 0.00022 0.00084 -0.00106 0.00026 0.00036 -0.00054 -0.00016 -0.00015 0.00032 -0.00002 -0.00073 0.00075 0.00001 0.00039 -0.00040 0.00006 -0.00003 -0.00003 0.00002 -0.00035 0.00033 0.00001 -0.00020 0.00019 0.00719 0.00184 0.00540 0.00004 0.00576 0.00041 -0.00691 0.00239 -0.00530 0.00400 -0.00459 0.00471 0.00025 -0.00012 -0.00224 -0.00262 -0.00194 -0.00231 -0.01321 -0.00507 -0.00600 0.00215 0.00030 0.00090 -0.00783 -0.00724 0.02181 0.00420 0.00961 -0.00801 -0.00281 -0.00425 0.01103 0.00959 0.00062 -0.00102 -0.00055 -0.00096 -0.00059 -0.00012 -0.00052 0.00005 -0.00008 -0.00040 -0.00054 -0.00114 0.00074 -0.00174 0.00013 0.00028 0.00146 0.00089 0.00207 0.00154 -0.00032 0.00082 -0.00104 0.00145 -0.00041 -0.00137 -0.00097 0.00041 0.00080 0.00027 -0.00109 0.00172 0.00036 0.00129 0.00266 0.00142 0.00279 0.00161 0.00165 0.00123 0.00127 -0.00164 -0.00175 -0.00125 -0.00136 -0.00064 0.00030 -0.00185 -0.00091 -0.00061 -0.00153 -0.00064 -0.00157 -0.00041 -0.00036 -0.00038 -0.00033 0.00036 0.00023 0.00047 0.00034 -0.00051 -0.00054 -0.00056 -0.00059 0.00055 0.00058 0.00068 0.00071 2.93301 2.93219 2.94881 2.96696 2.82911 2.12141 2.59302 2.74117 2.60565 2.72485 2.58279 2.88085 2.59742 2.68395 2.72115 2.91404 2.09605 2.10322 2.73084 2.62422 2.06827 2.77474 2.07447 2.74315 2.71824 2.61989 2.07044 2.07145 2.71225 2.70463 2.07142 2.64116 2.06711 2.64000 2.07217 2.69965 2.07041 2.06968 1.89389 2.02449 1.80465 2.01380 1.84399 1.86171 1.74830 2.07816 2.45067 1.74431 2.05673 2.46196 3.10007 2.01585 2.02896 2.05318 2.19648 3.08557 2.00755 2.07576 2.10282 2.10422 2.03995 1.90217 1.89599 1.89880 1.88468 1.83093 2.15501 2.07264 2.05541 2.05408 2.11246 2.11211 2.13212 2.09585 2.05519 2.09413 2.13597 2.05309 2.11174 2.06198 2.10946 2.14805 2.07838 2.05470 2.08227 2.09037 2.11054 2.10111 2.10632 2.07573 2.11868 2.09064 2.07387 2.11241 2.06973 2.10104 2.10385 2.09270 2.08664 2.08798 2.10261 2.09260 0.15609 -2.89092 2.45598 -0.59104 -1.79614 1.44003 -0.14905 2.82274 -2.45465 0.51713 1.77676 -1.53464 0.60578 -2.63222 2.84828 -0.38972 -1.39309 1.65210 1.17880 -0.10851 -2.09268 2.90319 0.27231 -2.89884 -2.72290 0.38913 -1.12476 0.08822 2.25688 -2.81332 -0.30910 2.93367 2.56446 -0.47596 0.01402 -0.33697 -2.49776 1.79977 2.91002 0.74923 -1.23642 0.07518 -3.07257 3.11007 -0.03769 0.01108 3.13550 -3.10093 0.02350 -3.12631 0.01947 -0.01476 3.13101 0.01926 -3.10532 2.18177 -0.94281 -2.12334 1.03526 -0.01352 3.12835 3.11190 -0.02942 -0.02244 -3.09343 3.01800 -0.05299 0.15571 -3.05558 -2.97986 0.09204 -0.00524 3.13893 3.13609 -0.00292 -3.13899 0.00048 0.00287 -3.14085 -0.00467 -3.13989 3.13262 -0.00260 0.01444 -3.13342 -3.12976 0.00556 0.00122 -3.14125 -3.13775 0.00297 -0.00106 3.13999 -3.14055 0.00051 0.00066 -3.14134 -3.14004 0.00114 -0.00076 3.14124 3.14137 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001630 0.000200 0.009544 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.676889e-05 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 2 2 2 2 3 3 4 4 5 6 6 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 5 7 3 4 6 22 5 8 7 11 7 9 12 10 14 10 23 24 13 15 25 15 26 16 18 17 27 28 17 19 29 20 30 21 31 21 32 33 1.5504 1.5495 1.5601 1.57 1.4969 1.1229 1.3727 1.4505 1.3798 1.4416 1.3678 1.5242 1.3746 1.4202 1.4402 1.542 1.1092 1.1131 1.4452 1.3889 1.0944 1.4677 1.0978 1.4514 1.4385 1.3862 1.0956 1.0961 1.4355 1.4312 1.0962 1.3976 1.0938 1.397 1.0965 1.4286 1.0956 1.0952 -DE/DX = 0.0014|-DE/DX = 0.0016|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 3 3 3 4 4 6 2 2 5 2 2 7 1 3 2 2 9 1 4 3 3 10 6 6 6 10 10 23 8 8 9 4 4 15 6 6 15 10 10 16 8 8 17 11 11 12 13 13 17 14 14 16 13 13 20 16 16 21 18 18 21 19 19 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 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 4 6 22 6 22 22 5 8 8 7 11 11 3 7 9 12 12 4 5 10 14 14 10 23 24 23 24 24 9 13 13 15 25 25 15 26 26 16 18 18 17 27 27 12 28 28 17 19 19 16 29 29 20 30 30 21 31 31 21 32 32 20 33 33 108.5986 115.9921 103.2702 115.3979 105.6022 106.7216 100.1888 119.0658 140.3585 99.9383 117.8909 140.8883 177.2258 115.4938 116.2707 117.6388 125.8314 176.4353 115.0055 118.9409 120.4634 120.5729 116.8765 109.0164 108.6304 108.7964 107.9849 104.8723 123.4602 118.75 117.7812 117.6968 121.0247 121.0114 122.2018 120.0505 117.7468 119.9802 122.39 117.6299 120.9814 118.0944 120.924 123.0591 119.0616 117.7565 119.3145 119.7782 120.9072 120.3862 120.7255 118.8876 121.3909 119.7625 118.8465 121.0286 118.5886 120.3828 120.5403 119.9228 119.5369 119.6317 120.4818 119.8865 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 6 6 22 22 3 3 6 6 22 22 3 3 4 4 22 22 2 2 8 8 2 2 5 5 2 2 11 11 2 2 7 7 3 2 2 2 12 12 12 2 2 9 9 3 3 14 14 3 3 10 10 6 6 23 23 24 24 8 8 9 9 4 4 25 25 6 6 26 26 10 10 18 18 10 10 16 16 8 8 27 27 13 13 19 19 13 13 17 17 13 13 30 30 16 16 31 31 18 18 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 11 11 11 11 7 9 9 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 8 5 8 5 8 7 11 7 11 7 11 9 12 9 12 9 12 1 7 1 7 10 14 10 14 1 5 1 5 15 25 15 25 4 10 23 24 10 23 24 15 26 15 26 9 13 9 13 17 27 17 27 8 13 8 13 8 13 16 18 16 18 12 28 12 28 11 28 11 28 17 19 17 19 20 30 20 30 16 29 16 29 14 29 14 29 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 8.5314 -165.7431 140.4079 -33.8667 -103.2413 82.4842 -8.1443 161.5941 -140.3378 29.4006 102.0636 -88.198 34.694 -150.8081 163.3231 -22.179 -79.7073 94.7906 68.2972 -5.9269 -119.5585 166.2175 15.5851 -166.143 -155.5616 22.7103 -65.6939 4.8146 128.7593 -160.7322 -17.5493 168.3302 146.3006 -27.82 0.7677 -19.2484 -143.0796 103.1742 166.7655 42.9343 -70.8119 4.3046 -176.0408 178.217 -2.1284 0.6997 179.6088 -177.5703 1.3388 -179.1404 1.0318 -0.8969 179.2754 1.0157 -177.9033 124.9591 -53.9599 -121.741 59.34 -0.6962 179.2967 178.2751 -1.732 -1.301 -177.1783 172.8203 -3.057 8.8477 -175.2245 -170.8145 5.1134 -0.3928 179.7532 179.614 -0.24 -179.757 0.1275 0.236 -179.8795 -0.2311 -179.9197 179.5918 -0.0968 0.8621 -179.4437 -179.2856 0.4087 0.0935 -179.9595 -179.7582 0.1889 -0.0814 179.8951 -179.9669 0.0096 0.0673 -179.9545 -179.8788 0.0994 -0.0751 179.9466 179.9483 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,15,19,12,18,11,17,14,9,16,6,13,8,4,10,2,3,7,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:33OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s2;s1s4s5;s3;s6;s8s9;s4;s6;s10;s8;s11s12;s13;s14s16;s13;s16;s18;s19s20;s2;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.883378 0.000000 2.396405 1.511436 0.000000 2.398717 1.517194 2.314023 0.000000 1.351081 2.352051 1.350762 2.281996 0.000000 4.307872 1.503835 2.506466 2.515810 3.550103 0.000000 1.349260 2.378198 2.333255 1.346746 1.516006 3.584676 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 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1.13252 0.85896 0.98328 0.90038 1.00238 1.17580 1.23226 0.21734 0.30844 0.34527 1.17420 0.81382 0.72494 0.71318 0.87240 0.89812 0.92403 0.07819 0.14250 0.24768 1.17437 0.81366 0.76241 0.39100 0.92380 0.93534 0.72770 -0.06076 0.04444 0.11555 1.17440 0.81383 0.76954 0.34248 0.87681 0.94328 0.76504 0.01454 -0.11749 0.02671 1.17444 0.81350 0.77732 0.58850 0.78644 0.90380 0.83666 0.01471 0.08993 0.13566 1.17441 0.81390 0.75722 0.35602 0.88165 0.88532 0.80072 -0.14661 -0.11947 0.04791 1.17448 0.81353 0.77963 0.60974 0.87286 0.83563 0.81166 0.06644 0.05460 0.14404 1.17432 0.81374 0.75238 0.45356 0.90563 0.92684 0.79232 -0.04140 -0.25417 0.21621 1.17417 0.81409 0.71784 0.73123 0.87704 0.90820 0.93101 0.12287 0.19739 0.25088 1.17437 0.81367 0.74943 0.46018 0.90788 0.89155 0.77490 -0.06870 -0.01297 0.18076 1.17434 0.81404 0.75264 0.52822 0.91713 0.90684 0.81363 0.17271 0.09191 0.22319 1.17432 0.81404 0.74510 0.56832 0.89638 0.91945 0.82914 0.15977 0.19746 0.21679 1.17428 0.81372 0.75188 0.44468 0.91866 0.92378 0.79755 -0.11897 -0.13955 0.19712 1.17433 0.81393 0.75148 0.56642 0.93127 0.93887 0.76074 0.12083 0.16210 0.22188 1.17441 0.81406 0.76057 0.51711 0.89596 0.94027 0.77246 0.02659 0.06849 0.21614 1.17429 0.81375 0.75931 0.40165 0.92863 0.93059 0.78196 -0.13258 -0.25002 0.16171 1.17434 0.81393 0.74967 0.57463 0.93207 0.93186 0.76864 0.19350 0.11832 0.24802 1.17434 0.81397 0.75096 0.55236 0.92085 0.93187 0.77489 0.08863 0.16201 0.23553 1.17436 0.81396 0.75335 0.55039 0.91436 0.94107 0.76938 0.08845 0.18797 0.24108 1.17438 0.81408 0.75457 0.52154 0.91879 0.93554 0.76799 0.04608 0.10807 0.22183 1.17437 0.81409 0.75536 0.52503 0.94147 0.92099 0.76650 0.15363 -0.02863 0.22646 0.49876 0.19197 0.51806 0.25034 0.51327 0.23951 0.51731 0.22616 0.52016 0.23039 0.51679 0.22131 0.52017 0.24849 0.51923 0.23750 0.52208 0.24659 0.51958 0.23130 0.52004 0.24653 0.52029 0.23939 -2.7427 -3.8455 -0.9701 4.8220 -112.7828 -114.3769 -122.4871 -11.5131 -2.9557 -0.4039 3.7661 2.1720 -5.9382 -11.5131 -2.9557 -0.4039 -66.1967 -15.4978 -12.9763 -34.4683 -37.9247 23.8884 16.6869 0.1565 9.7052 -17.6500 -5598.8747 -1722.6160 -302.7362 -109.7049 -46.8978 -76.6204 -25.1974 -14.2878 -5.1256 -1283.9545 -1116.0095 -368.3734 -23.3721 22.3000 -8.9918 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,15,19,12,18,11,17,14,9,16,6,13,8,4,10,2,3,7,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:33OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s2;s1s4s5;s3;s6;s8s9;s4;s6;s10;s8;s11s12;s13;s14s16;s13;s16;s18;s19s20;s2;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535606 0.000000 2.922213 1.560134 0.000000 2.927862 1.570014 2.541925 0.000000 1.550408 2.252963 1.372658 2.317369 0.000000 4.849984 1.496910 2.592624 2.592618 3.533226 0.000000 1.549477 2.261977 2.317592 1.379797 1.367787 3.536752 0.000000 4.151823 2.595523 1.450502 3.889309 2.656041 3.019286 3.751792 0.000000 5.717032 2.565875 2.972438 3.960694 4.228263 1.524216 4.647027 2.609582 0.000000 5.347250 2.919633 2.472797 4.400701 3.807888 2.612702 4.653381 1.420224 1.542041 0.000000 4.160157 2.580849 3.860528 1.441624 3.735919 2.963327 2.658750 5.085172 4.485158 5.310723 0.000000 5.545475 2.457468 3.791246 2.860130 4.464962 1.374554 4.077653 4.372846 2.581784 3.908290 2.511443 0.000000 6.587108 4.357658 3.790786 5.845407 5.079025 3.923621 6.039617 2.465767 2.558093 1.445176 6.730309 5.118013 0.000000 4.525910 3.914474 2.509256 5.049079 3.284034 4.458497 4.595852 1.440206 3.924036 2.484344 6.351599 5.806577 2.848154 0.000000 5.278445 2.853990 4.295490 2.422524 4.557777 2.488746 3.744683 5.238997 3.928597 5.085371 1.388905 1.467729 6.404032 6.628221 0.000000 6.820012 5.250037 4.304045 6.670889 5.426776 5.120111 6.591495 2.853632 3.901056 2.508281 7.731771 6.393739 1.451424 2.448466 7.586695 0.000000 5.892043 5.046455 3.780735 6.307637 4.656191 5.311659 5.950440 2.459876 4.417261 2.876394 7.539762 6.657101 2.491443 1.386176 7.654478 1.435454 0.000000 7.852946 5.252671 4.999148 6.744451 6.324442 4.460342 7.145919 3.801843 2.938557 2.526862 7.411964 5.417828 1.438497 4.285260 6.832330 2.472335 3.786955 0.000000 8.208698 6.640901 5.735177 8.083395 6.844042 6.392820 8.020319 4.284726 5.050761 3.813068 9.103784 7.606104 2.493619 3.757785 8.872541 1.431162 2.493831 2.829505 0.000000 9.050160 6.616338 6.243370 8.115626 7.542652 5.857717 8.449711 4.938493 4.335560 3.804137 8.808383 6.789627 2.473225 5.117151 8.216628 2.841092 4.276532 1.397579 2.442543 0.000000 9.214277 7.224484 6.561251 8.716874 7.774457 6.706049 8.842927 5.140816 5.231790 4.317803 9.580870 7.782018 2.872792 4.910258 9.152917 2.461912 3.773938 2.454229 1.397001 1.428603 0.000000 4.013939 1.122921 2.121144 2.162000 2.818275 2.113992 2.843255 2.966944 2.953404 3.257078 3.031626 2.982975 4.592780 4.178003 3.310171 5.450037 5.257449 5.448009 6.800691 6.773092 7.370162 0.000000 6.372589 3.412563 3.774489 4.619140 4.940079 2.157641 5.313749 3.335879 1.109228 2.170375 4.971195 2.805030 2.788924 4.535049 4.229928 4.165987 4.859953 2.806952 5.153943 4.125027 5.147682 3.965457 0.000000 6.515242 3.165922 3.732860 4.587152 5.022113 2.155474 5.394353 3.311606 1.113051 2.162566 4.986614 2.964464 2.815157 4.534030 4.311014 4.195780 4.880357 2.847969 5.193501 4.171940 5.193756 3.185585 1.761546 0.000000 4.436769 3.586415 4.748280 2.214123 4.375275 4.056304 3.107548 6.054610 5.578098 6.373644 1.094406 3.501967 7.801249 7.252522 2.166344 8.762457 8.492096 8.503535 10.148564 9.899384 10.658240 3.953132 6.034042 6.067777 0.000000 6.589059 3.468930 4.697921 3.949091 5.471653 2.146149 5.145937 5.053210 2.831304 4.319802 3.467041 1.097828 5.320340 6.471439 2.204495 6.692770 7.160159 5.331742 7.778013 6.632628 7.761845 3.932911 2.703058 3.032484 4.357158 0.000000 3.965605 4.236683 2.706533 5.109055 3.017877 5.062980 4.383058 2.181908 4.788701 3.459397 6.502928 6.367788 3.943316 1.095615 6.993288 3.449856 2.163976 5.380767 4.654379 6.190051 5.891858 4.482470 5.442068 5.435372 7.294168 7.143635 0.000000 6.224737 3.944515 5.389367 3.421335 5.613025 3.448213 4.711340 6.301880 4.781594 6.052553 2.146974 2.203211 7.311405 7.701527 1.096103 8.552450 8.694029 7.602204 9.795785 8.960431 9.982204 4.327004 4.940729 5.061218 2.485780 2.490818 8.083563 0.000000 6.440635 6.026752 4.669635 7.209984 5.369174 6.382615 6.713578 3.458690 5.513114 3.972513 8.495826 7.730280 3.480067 2.162336 8.686665 2.186857 1.096152 4.656835 2.713407 4.902781 4.106063 6.208340 5.929338 5.955365 9.409915 8.249202 2.509267 9.737720 0.000000 8.012001 5.077773 5.148873 6.516716 6.480827 4.036817 7.115416 4.176852 2.558224 2.768901 6.985527 4.780798 2.197239 4.949967 6.236212 3.470449 4.680905 1.093820 3.923062 2.150525 3.437830 5.277480 2.248240 2.284924 8.072551 4.527965 6.026833 6.902188 5.625959 0.000000 8.587182 7.396138 6.336905 8.786818 7.325770 7.295343 8.580398 4.909226 6.025236 4.685361 9.893302 8.550948 3.479203 4.087289 9.763862 2.180030 2.706575 3.926012 1.096542 3.442493 2.168774 7.541632 6.169894 6.208835 10.910270 8.784289 4.800825 10.720981 2.462932 5.019601 0.000000 9.997012 7.376934 7.158063 8.860636 8.476529 6.467422 9.304547 5.916450 4.954722 4.688028 9.427832 7.247274 3.463490 6.188901 8.705279 3.936667 5.372110 2.163599 3.430837 1.095596 2.187337 7.516843 4.610427 4.658447 10.517753 6.935105 7.268745 9.353581 5.980000 2.471842 4.343638 0.000000 10.254647 8.318371 7.639610 9.811987 8.834774 7.781849 9.924188 6.210039 6.294539 5.412979 10.669463 8.828603 3.967927 5.884067 10.215935 3.456493 4.660273 3.441361 2.168706 2.190796 1.095195 8.445468 6.158886 6.207126 11.748383 8.756744 6.815994 11.023387 4.807044 4.332471 2.507160 2.514433 0.000000 0.6963166 0.2059825 0.1603045 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10048 LenP2D= 33350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.75D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.873719107073 -842.944127781979 -0.070408674907 -842.037974668388 0.906153113591 -843.016710631732 -0.978735963343 -842.908530423103 0.108180208628 -843.067770755543 -0.159240332439 -843.098161368932 -0.030390613389 -843.088617841098 0.009543527834 -843.078927333861 0.009690507237 -843.099686005525 -0.020758671664 -843.101509501056 -0.001823495531 -843.101577218446 -0.000067717389 -843.101584071980 -0.000006853534 -843.101490147011 0.000093924969 -843.101484934141 0.000005212869 -843.101490530921 -0.000005596780 -843.101490394991 0.000000135931 -843.101490454075 -0.000000059084 -843.101490687178 -0.000000233103 -843.101490739326 -0.000000052148 -843.101490740573 -0.000000001247 -843.101490740627 -0.000000000055 -843.101490740695 -0.000000000067 -843.101490740691 0.000000000004 -843.101490741 24 8.406968770417e+02 -4.938578698998e+03 1.765530568431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07905153e+00 -1.51295218e+00 -3.81658892e-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 8 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 0.083709022 0.139819559 -0.064262739 -0.012422535 -0.020330769 0.043454801 -0.074171268 -0.037763548 -0.019350264 0.017303325 -0.079940123 -0.005757385 -0.065012282 0.021780024 0.034527123 -0.016296020 0.012473293 -0.018046246 0.035214555 -0.026723861 0.049275124 0.028956010 -0.011947029 -0.016554619 -0.000797499 0.004156451 0.008687660 0.006051457 -0.008981443 -0.006515191 0.021231018 0.040325003 -0.014834239 0.014839400 -0.014417941 0.009360400 0.011631751 -0.005391510 0.000140408 -0.032584412 0.026066647 0.011095254 -0.021074528 -0.033420694 -0.001441493 -0.017270000 0.004428232 0.003680451 0.030754108 0.023260490 -0.000988236 -0.013178642 -0.018038988 -0.000542957 -0.007566954 -0.000701076 0.002315782 0.017213170 -0.017880077 -0.007958532 -0.007733649 0.015716967 0.003323715 0.003968003 0.001891765 -0.011331234 -0.004760298 -0.005666752 -0.000294924 -0.001492808 -0.002259850 -0.009666150 0.005855176 0.003482862 0.005749172 -0.005744630 -0.005879335 0.000838977 0.006594335 0.001721239 0.000544512 0.004179667 -0.005800291 0.003638439 -0.004517121 0.003008681 0.000788069 0.004946807 -0.003721920 -0.001828342 0.000798427 0.006350152 0.000854913 -0.001908968 -0.005754338 -0.000566713 -0.006714620 0.000138183 0.001664463 0.139819559 0.026636685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.215933121720 -843.216755129145 -0.000822007425 -843.216656378804 0.000098750341 -843.216768552290 -0.000112173485 -843.216771782332 -0.000003230042 -843.216772676343 -0.000000894011 -843.216812502339 -0.000039825996 -843.216812865500 -0.000000363161 -843.216812629318 0.000000236182 -843.216813018541 -0.000000389223 -843.216813050993 -0.000000032452 -843.216813052772 -0.000000001779 -843.216813053410 -0.000000000638 -843.216813053426 -0.000000000016 -843.216813053399 0.000000000026 -843.216813053 15 8.389582461891e+02 -4.861500618434e+03 1.728243594798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.835811 -9.963463 -9.962585 -9.942114 -9.940115 -9.936538 -9.930075 -9.929715 -9.929109 -9.924044 -9.922937 -9.922895 -9.917879 -9.916779 -9.914170 -9.913149 -9.912968 -9.912665 -9.912234 -9.912015 -9.910666 -0.979440 -0.820965 -0.800611 -0.761302 -0.753107 -0.731357 -0.703469 -0.691401 -0.664372 -0.655377 -0.636384 -0.613945 -0.577362 -0.564393 -0.549090 -0.526970 -0.520296 -0.492430 -0.467387 -0.462552 -0.458000 -0.451357 -0.422657 -0.419275 -0.412226 -0.405183 -0.395697 -0.391009 -0.387014 -0.378203 -0.372191 -0.365987 -0.358734 -0.356055 -0.348350 -0.343697 -0.323879 -0.318900 -0.306502 -0.300396 -0.293010 -0.288853 -0.268136 -0.260621 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229 230 231 232 233 234 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 -18.83581 -9.96346 -9.96258 -9.94211 -9.94011 -9.93654 -9.93007 -9.92971 -9.92911 -9.92404 -9.92294 -9.92289 -9.91788 -9.91678 -9.91417 -9.91315 -9.91297 -9.91266 -9.91223 -9.91201 -9.91067 -0.97944 -0.82096 -0.80061 -0.76130 -0.75311 -0.73136 -0.70347 -0.69140 -0.66437 -0.65538 -0.63638 -0.61395 -0.57736 -0.56439 -0.54909 -0.52697 -0.52030 -0.49243 -0.46739 -0.46255 -0.45800 -0.45136 -0.42266 -0.41927 -0.41223 -0.40518 -0.39570 -0.39101 -0.38701 -0.37820 -0.37219 -0.36599 -0.35873 -0.35606 -0.34835 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13296 0.85861 1.00883 0.94526 0.95312 0.95657 1.30307 0.29827 0.29330 0.46806 1.17433 0.81382 0.72166 0.75288 0.84100 0.87833 0.90892 0.15691 0.19702 0.26160 1.17435 0.81377 0.74779 0.41314 0.91737 0.84137 0.82910 -0.13556 0.05079 0.13995 1.17441 0.81396 0.75410 0.38973 0.86765 0.87878 0.82492 -0.07316 -0.11680 0.12227 1.17435 0.81382 0.74816 0.50602 0.93593 0.79493 0.81367 -0.01227 0.08708 0.18631 1.17442 0.81389 0.75447 0.38316 0.89705 0.89999 0.76113 -0.16011 -0.24944 0.13432 1.17437 0.81385 0.75017 0.50441 0.91577 0.80268 0.81761 0.05906 0.04429 0.18337 1.17431 0.81376 0.74885 0.48554 0.90469 0.92394 0.79022 -0.06844 -0.24200 0.23081 1.17420 0.81409 0.71574 0.72740 0.87156 0.89157 0.93186 0.17950 0.19369 0.21613 1.17436 0.81373 0.74543 0.46787 0.90892 0.89264 0.77330 -0.09446 -0.05688 0.21310 1.17437 0.81412 0.75009 0.55415 0.93910 0.89991 0.77542 0.16699 0.07077 0.25797 1.17435 0.81409 0.74245 0.59320 0.90046 0.92591 0.79607 0.09075 0.18615 0.25983 1.17433 0.81373 0.74702 0.51267 0.91642 0.91411 0.77970 -0.10486 -0.14103 0.21873 1.17436 0.81396 0.74940 0.56948 0.93310 0.92345 0.76056 0.12536 0.15122 0.24276 1.17443 0.81415 0.75562 0.52338 0.90357 0.93220 0.75345 0.01562 0.06210 0.24875 1.17435 0.81381 0.75536 0.44671 0.92329 0.91536 0.76819 -0.14914 -0.27790 0.20309 1.17437 0.81396 0.75003 0.57414 0.93519 0.92473 0.75852 0.18355 0.11621 0.24750 1.17436 0.81398 0.75045 0.56046 0.93009 0.92773 0.76132 0.02430 0.16098 0.26250 1.17438 0.81398 0.75279 0.55741 0.91587 0.94142 0.75527 0.08690 0.18951 0.25137 1.17441 0.81409 0.75318 0.54105 0.92529 0.92927 0.75056 0.03071 0.10126 0.24410 1.17440 0.81414 0.75389 0.53818 0.94073 0.91249 0.75363 0.14881 -0.03537 0.24483 0.49539 0.23145 0.50780 0.24792 0.50613 0.25493 0.51304 0.23491 0.51537 0.24662 0.51505 0.23887 0.51534 0.26789 0.51532 0.24489 0.52027 0.23027 0.51602 0.24089 0.51616 0.25605 0.51588 0.25331 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 O 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 -0.218063 -0.706468 0.207941 0.364150 -0.048006 0.591136 -0.065598 0.238323 -0.715743 0.161996 -0.402898 -0.483246 0.169184 -0.443653 -0.183258 0.426893 -0.478203 -0.366158 -0.438906 -0.263926 -0.245727 0.273154 0.244278 0.238946 0.252054 0.238015 0.246084 0.216762 0.239790 0.249455 0.243094 0.227784 0.230814 0.00000 -8.24160870e-01 -1.08457423e+00 -3.31140275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0948 -2.7567 -0.8417 3.5632 -110.8032 -111.9512 -126.5074 -9.5710 -2.1108 -1.4709 5.6174 4.4694 -10.0868 -9.5710 -2.1108 -1.4709 -42.7316 -21.2034 -20.2944 -33.6926 -33.4767 -6.1012 11.2125 2.7734 -4.3348 -10.7103 -5906.7575 -1889.5151 -189.3811 -73.2640 -66.5778 -41.4097 -76.8601 -79.6130 -53.2660 -1378.2302 -1251.9799 -398.0274 -40.9524 -29.4239 40.9813 0 -843.2168131 7.369E-9 0.001547 4.1763625,3.3229036,-7.4992662,-7.1158297,-1.569318,-1.0936002 C01 [X(C20H12O1)] -0.8241609 -1.0845742 -0.3311403 @ -0.000805511 -0.001040508 0.002263102 -0.000052190 -0.000312455 -0.001119464 0.002760857 -0.003518785 0.001349759 -0.004970109 0.000710360 0.002059611 -0.006211929 0.006303828 -0.001982485 0.000321471 -0.000183525 -0.000156365 0.009154745 -0.001526339 -0.002512767 0.000018394 0.000297936 -0.000055393 -0.000368604 -0.000086679 0.000011244 -0.000121377 -0.000076478 0.000039666 -0.000092476 -0.000292579 -0.000251472 -0.000607054 -0.000382122 0.000122845 0.000108292 -0.000204338 -0.000097562 0.000447249 -0.000305918 0.000130235 0.000561347 0.000377742 -0.000100848 0.000024827 0.000412797 -0.000006793 -0.000421687 -0.000105758 0.000007521 0.000222965 0.000056894 0.000037369 -0.000060415 0.000016992 0.000058558 -0.000130363 0.000010500 0.000027053 0.000011436 -0.000097716 -0.000024373 0.000055963 -0.000253183 0.000414056 0.000125023 0.000001682 -0.000017638 -0.000000571 0.000159392 -0.000051239 0.000149951 0.000043833 -0.000003219 0.000032717 0.000032157 0.000068283 -0.000173201 0.000129364 -0.000092429 -0.000020540 -0.000118472 -0.000040809 0.000123235 0.000097512 -0.000027041 -0.000055196 -0.000100454 -0.000075966 -0.000015272 0.000010505 -0.000002333 0.000052297 -0.000091245 -0.000011437 -0.000064276 0.000035060 0.000040333 256.21339999999987 AuxInfo=1/0/N:21,20,15,19,12,18,11,17,14,9,16,6,13,8,4,10,2,3,7,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:33OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s2;s1s4s5;s3;s6;s8s9;s4;s6;s10;s8;s11s12;s13;s14s16;s13;s16;s18;s19s20;s2;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000151893 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C20H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,15,19,12,18,11,17,14,9,16,6,13,8,4,10,2,3,7,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:33OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s2;s1s4s5;s3;s6;s8s9;s4;s6;s10;s8;s11s12;s13;s14s16;s13;s16;s18;s19s20;s2;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23365.inp" -scrdir="/scratch/" chk=000151893-Freq.chk nprocshared=4 mem=7GB #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 000151893 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 16 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 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 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 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 (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| 0.009165 0.001544 0.159275 0.030195 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.430366e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.0819543512 234 552 234 70 70 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 33 33 33 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,15,19,12,18,11,17,14,9,16,6,13,8,4,10,2,3,7,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:33OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s2;s1s4s5;s3;s6;s8s9;s4;s6;s10;s8;s11s12;s13;s14s16;s13;s16;s18;s19s20;s2;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535606 0.000000 2.922213 1.560134 0.000000 2.927861 1.570015 2.541926 0.000000 1.550408 2.252964 1.372658 2.317370 0.000000 4.849983 1.496910 2.592625 2.592618 3.533227 0.000000 1.549476 2.261977 2.317592 1.379798 1.367786 3.536753 0.000000 4.151823 2.595524 1.450502 3.889309 2.656041 3.019286 3.751792 0.000000 5.717031 2.565874 2.972438 3.960694 4.228263 1.524215 4.647026 2.609582 0.000000 5.347250 2.919633 2.472798 4.400702 3.807889 2.612703 4.653381 1.420224 1.542041 0.000000 4.160157 2.580849 3.860529 1.441623 3.735920 2.963327 2.658750 5.085173 4.485157 5.310724 0.000000 5.545475 2.457468 3.791246 2.860129 4.464963 1.374554 4.077654 4.372846 2.581783 3.908290 2.511443 0.000000 6.587108 4.357659 3.790786 5.845407 5.079026 3.923622 6.039617 2.465767 2.558093 1.445176 6.730309 5.118013 0.000000 4.525910 3.914474 2.509255 5.049080 3.284034 4.458497 4.595852 1.440206 3.924035 2.484343 6.351600 5.806577 2.848154 0.000000 5.278445 2.853990 4.295491 2.422524 4.557778 2.488746 3.744683 5.238997 3.928597 5.085372 1.388905 1.467729 6.404033 6.628221 0.000000 6.820012 5.250037 4.304044 6.670889 5.426776 5.120110 6.591495 2.853631 3.901056 2.508280 7.731771 6.393739 1.451424 2.448466 7.586695 0.000000 5.892043 5.046456 3.780735 6.307637 4.656192 5.311660 5.950441 2.459876 4.417261 2.876394 7.539762 6.657101 2.491442 1.386176 7.654478 1.435453 0.000000 7.852945 5.252671 4.999147 6.744451 6.324442 4.460342 7.145919 3.801842 2.938557 2.526861 7.411964 5.417828 1.438496 4.285260 6.832330 2.472334 3.786954 0.000000 8.208698 6.640901 5.735177 8.083395 6.844042 6.392820 8.020320 4.284726 5.050761 3.813067 9.103784 7.606105 2.493619 3.757785 8.872542 1.431162 2.493831 2.829505 0.000000 9.050160 6.616338 6.243370 8.115626 7.542653 5.857717 8.449711 4.938493 4.335560 3.804136 8.808383 6.789627 2.473225 5.117151 8.216628 2.841092 4.276531 1.397579 2.442544 0.000000 9.214277 7.224484 6.561251 8.716874 7.774458 6.706049 8.842927 5.140815 5.231790 4.317803 9.580870 7.782017 2.872792 4.910258 9.152917 2.461912 3.773937 2.454229 1.397001 1.428603 0.000000 4.013939 1.122921 2.121143 2.162000 2.818276 2.113991 2.843256 2.966944 2.953404 3.257078 3.031627 2.982975 4.592780 4.178003 3.310172 5.450036 5.257449 5.448008 6.800691 6.773092 7.370161 0.000000 6.372589 3.412563 3.774489 4.619140 4.940080 2.157641 5.313749 3.335879 1.109228 2.170376 4.971195 2.805030 2.788925 4.535050 4.229929 4.165987 4.859953 2.806952 5.153943 4.125028 5.147682 3.965457 0.000000 6.515242 3.165922 3.732860 4.587152 5.022113 2.155474 5.394354 3.311606 1.113052 2.162566 4.986615 2.964464 2.815157 4.534030 4.311015 4.195779 4.880357 2.847969 5.193502 4.171940 5.193756 3.185584 1.761546 0.000000 4.436768 3.586415 4.748280 2.214123 4.375275 4.056304 3.107548 6.054610 5.578098 6.373645 1.094407 3.501967 7.801250 7.252522 2.166344 8.762457 8.492096 8.503535 10.148564 9.899384 10.658240 3.953132 6.034042 6.067778 0.000000 6.589059 3.468930 4.697921 3.949091 5.471653 2.146148 5.145938 5.053210 2.831303 4.319802 3.467041 1.097828 5.320340 6.471439 2.204496 6.692770 7.160159 5.331741 7.778013 6.632628 7.761844 3.932910 2.703058 3.032484 4.357159 0.000000 3.965605 4.236683 2.706532 5.109055 3.017877 5.062980 4.383058 2.181908 4.788701 3.459398 6.502928 6.367788 3.943316 1.095615 6.993288 3.449856 2.163977 5.380767 4.654379 6.190051 5.891859 4.482470 5.442069 5.435372 7.294168 7.143634 0.000000 6.224737 3.944514 5.389367 3.421335 5.613025 3.448213 4.711340 6.301881 4.781594 6.052554 2.146973 2.203211 7.311406 7.701527 1.096103 8.552449 8.694029 7.602203 9.795785 8.960432 9.982204 4.327004 4.940729 5.061219 2.485781 2.490818 8.083563 0.000000 6.440635 6.026753 4.669636 7.209985 5.369175 6.382616 6.713579 3.458690 5.513114 3.972513 8.495827 7.730280 3.480067 2.162336 8.686666 2.186858 1.096153 4.656834 2.713406 4.902781 4.106063 6.208340 5.929339 5.955365 9.409916 8.249202 2.509268 9.737721 0.000000 8.012001 5.077774 5.148873 6.516717 6.480828 4.036818 7.115416 4.176852 2.558224 2.768901 6.985527 4.780799 2.197239 4.949967 6.236212 3.470448 4.680905 1.093820 3.923062 2.150524 3.437829 5.277479 2.248240 2.284925 8.072551 4.527964 6.026833 6.902188 5.625959 0.000000 8.587182 7.396138 6.336905 8.786818 7.325770 7.295343 8.580398 4.909226 6.025236 4.685360 9.893302 8.550948 3.479202 4.087289 9.763863 2.180030 2.706574 3.926012 1.096542 3.442493 2.168774 7.541632 6.169894 6.208835 10.910270 8.784289 4.800825 10.720981 2.462931 5.019601 0.000000 9.997011 7.376934 7.158062 8.860636 8.476529 6.467422 9.304546 5.916449 4.954722 4.688027 9.427832 7.247274 3.463489 6.188900 8.705279 3.936667 5.372110 2.163600 3.430837 1.095595 2.187336 7.516842 4.610427 4.658447 10.517753 6.935105 7.268744 9.353581 5.980000 2.471842 4.343638 0.000000 10.254647 8.318371 7.639610 9.811988 8.834774 7.781849 9.924188 6.210038 6.294539 5.412979 10.669464 8.828603 3.967927 5.884066 10.215936 3.456493 4.660272 3.441361 2.168705 2.190796 1.095196 8.445468 6.158886 6.207126 11.748383 8.756743 6.815995 11.023387 4.807043 4.332471 2.507160 2.514434 0.000000 C20H12O 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,15,19,12,18,11,17,14,9,16,6,13,8,4,10,2,3,7,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:33OCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s2;s1s4s5;s3;s6;s8s9;s4;s6;s10;s8;s11s12;s13;s14s16;s13;s16;s18;s19s20;s2;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6963166 0.2059825 0.1603045 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= 11325 NPrTT= 59130 LenC2= 10048 LenP2D= 33350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.75D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.987918926043 -843.052716699407 -0.064797773364 -842.814648954956 0.238067744452 -843.048927198780 -0.234278243825 -843.181862932701 -0.132935733921 -843.206230318473 -0.024367385772 -843.214528211452 -0.008297892979 -843.216565947508 -0.002037736056 -843.216731174354 -0.000165226846 -843.216759191823 -0.000028017469 -843.216765262067 -0.000006070244 -843.216845308417 -0.000080046350 -843.216844955613 0.000000352804 -843.216845526420 -0.000000570807 -843.216845687555 -0.000000161135 -843.216845831890 -0.000000144336 -843.216845839019 -0.000000007129 -843.216845839423 -0.000000000404 -843.216845839456 -0.000000000033 -843.216845839481 -0.000000000025 -843.216845839 20 8.389580745825e+02 -4.861500358794e+03 1.728243484021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500013. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.37D+03 1.62D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 4.15D+02 3.89D+00. 99 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.09D+00 1.94D-01. 99 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.03D-03 5.64D-03. 83 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 3.06D-07 3.73D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.79D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 4.87D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.315 -9.970 253.438 0.908 -0.109 91.293 792.233 -103.877 696.420 12.609 -22.164 159.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3011.700S Sat Sep 2 14:29:26 2017 -18.83581 -9.96346 -9.96259 -9.94212 -9.94012 -9.93654 -9.93008 -9.92972 -9.92911 -9.92405 -9.92294 -9.92290 -9.91787 -9.91677 -9.91417 -9.91315 -9.91297 -9.91267 -9.91224 -9.91202 -9.91066 -0.97944 -0.82097 -0.80061 -0.76130 -0.75311 -0.73136 -0.70347 -0.69140 -0.66437 -0.65538 -0.63639 -0.61395 -0.57736 -0.56439 -0.54909 -0.52697 -0.52030 -0.49243 -0.46739 -0.46255 -0.45800 -0.45136 -0.42266 -0.41927 -0.41223 -0.40518 -0.39570 -0.39101 -0.38702 -0.37820 -0.37219 -0.36599 -0.35873 -0.35606 -0.34835 -0.34370 -0.32388 -0.31890 -0.30650 -0.30040 -0.29301 -0.28885 -0.26814 -0.26062 -0.24571 -0.23617 -0.21157 -0.19915 -0.17144 -0.09955 -0.07597 -0.06357 -0.05914 -0.04805 -0.02485 -0.00982 0.01428 0.04310 0.06475 0.08201 0.09098 0.10291 0.10678 0.11501 0.11986 0.12407 0.12602 0.12908 0.12982 0.13725 0.14722 0.16033 0.16939 0.17194 0.18157 0.18458 0.19638 0.20246 0.20976 0.21357 0.22141 0.22427 0.22878 0.23853 0.24447 0.25204 0.26212 0.26432 0.26594 0.27524 0.28315 0.28836 0.29853 0.30016 0.30527 0.31080 0.31772 0.32425 0.32710 0.33169 0.33391 0.34249 0.34578 0.35605 0.36205 0.36567 0.36800 0.37103 0.37562 0.37724 0.38119 0.39003 0.39319 0.39483 0.40306 0.41234 0.41559 0.42194 0.43022 0.43648 0.44061 0.44381 0.44894 0.47253 0.47850 0.48019 0.48829 0.49522 0.49788 0.51711 0.52429 0.53305 0.54770 0.54849 0.56752 0.57184 0.58279 0.58784 0.60521 0.61120 0.61835 0.62049 0.62495 0.64140 0.64557 0.66294 0.67631 0.68383 0.69063 0.71682 0.74527 0.75305 0.76435 0.76874 0.80999 0.81869 0.84821 0.86898 0.88039 0.90197 0.90729 0.92042 0.94002 0.94166 0.96133 0.97011 0.98343 0.99461 1.00824 1.00958 1.01796 1.04448 1.05498 1.08233 1.10163 1.11718 1.14311 1.15588 1.16498 1.18101 1.21790 1.23311 1.24115 1.25653 1.29130 1.33236 1.41182 1.42410 1.45522 1.47541 1.51629 1.63694 22.25115 22.40965 22.44894 22.47811 22.52246 22.54963 22.57011 22.59003 22.62074 22.65938 22.66463 22.67885 22.68417 22.70750 22.72045 22.75287 22.76035 22.76838 22.77871 22.81538 41.45683 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 O 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 -0.218058 -0.706540 0.208053 0.364124 -0.048015 0.591100 -0.065610 0.238386 -0.715828 0.161889 -0.402878 -0.483244 0.169149 -0.443616 -0.183220 0.426874 -0.478192 -0.366164 -0.438889 -0.263904 -0.245733 0.273201 0.244283 0.238963 0.252056 0.238008 0.246083 0.216755 0.239794 0.249471 0.243100 0.227782 0.230821 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 O C C C C C C C C C C C C C C C C C C C C -0.218058 -0.433340 0.208053 0.364124 -0.048015 0.591100 -0.065610 0.238386 -0.232582 0.161889 -0.150822 -0.245235 0.169149 -0.197534 0.033535 0.426874 -0.238398 -0.116693 -0.195789 -0.036122 -0.014912 0.00000 7.99908280e-01 -1.12568644e+00 2.41162517e-01 3.84315456e+02 -9.96971414e+00 2.53437933e+02 9.07640037e-01 -1.08764424e-01 9.12928353e+01 -8.3446 -6.4924 0.0004 0.0005 0.0008 3.2821 39.8064 55.0762 106.9781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7849 55.0516 106.9753 133.9539 136.4195 172.2791 193.0548 214.5527 239.7330 277.1833 295.3111 319.7567 360.2634 407.8036 416.6832 455.0761 470.0903 499.0554 508.8443 524.4428 535.5236 539.3766 544.3634 569.6029 573.7657 620.7279 637.2348 670.2786 709.4597 739.0299 752.8583 754.7641 770.8985 788.8998 795.4418 831.4093 838.6691 851.1409 877.1066 889.6228 892.3474 947.5740 957.3647 962.0107 980.2247 989.5410 991.8970 1003.8464 1034.1528 1035.5809 1073.8095 1092.4876 1131.2332 1151.7203 1173.9393 1176.9983 1187.7475 1203.1587 1212.6424 1233.4370 1237.7696 1243.0087 1267.3007 1284.6707 1338.4440 1358.9606 1383.9333 1399.9856 1407.9505 1429.0211 1434.5987 1452.9659 1479.3903 1514.8327 1530.2968 1561.4435 1571.9875 1609.1249 1624.2852 1630.5018 1722.8560 2843.1233 2925.6982 2985.1224 3112.0979 3123.4142 3126.5004 3134.5378 3137.4343 3150.6314 3154.2976 3162.6225 3167.8402 4.0146 6.1631 7.0844 6.6931 3.5996 4.4642 5.5624 3.2589 5.0573 4.4389 7.2705 5.4074 5.2759 3.2066 4.5776 3.6957 5.7464 6.3000 5.3416 5.2255 3.2421 5.3795 4.1779 6.2364 5.3428 6.8397 6.6462 3.2366 6.4160 6.2417 1.3550 1.4016 4.6039 3.5009 4.4030 1.4029 4.4114 4.5357 1.7184 1.7514 3.8225 1.7027 1.3737 1.4806 1.3847 3.2848 1.3655 2.9311 3.1729 2.4440 2.2405 2.0918 1.6992 1.4742 1.5125 1.1561 1.4419 1.3696 1.3425 1.8014 2.9715 1.5868 2.0317 1.8436 1.9939 2.8710 2.1063 3.6643 3.2336 3.6764 2.0230 1.3603 3.5477 3.5094 7.6057 7.2383 8.4608 6.3708 6.5091 7.3970 11.8372 1.0770 1.0665 1.0908 1.0893 1.0865 1.0865 1.0889 1.0881 1.0982 1.0942 1.0982 1.0991 0.0037 0.0110 0.0478 0.0708 0.0395 0.0781 0.1221 0.0884 0.1712 0.2009 0.3736 0.3257 0.4035 0.3142 0.4683 0.4509 0.7482 0.9245 0.8149 0.8468 0.5478 0.9221 0.7294 1.1921 1.0363 1.5527 1.5901 0.8567 1.9027 2.0085 0.4525 0.4704 1.6120 1.2837 1.6414 0.5714 1.8281 1.9360 0.7789 0.8167 1.7933 0.9008 0.7418 0.8073 0.7839 1.8951 0.7916 1.7402 1.9993 1.5442 1.5221 1.4709 1.2812 1.1521 1.2281 0.9436 1.1985 1.1681 1.1632 1.6147 2.6823 1.4445 1.9225 1.7926 2.1046 3.1239 2.3768 4.2315 3.7767 4.4234 2.4531 1.6919 4.5747 4.7447 10.4940 10.3978 12.3185 9.7190 10.1180 11.5864 20.7013 5.1295 5.3786 5.7270 6.2158 6.2449 6.2574 6.3036 6.3107 6.4230 6.4141 6.4721 6.4987 0.1560 0.0525 1.6718 2.8712 0.4207 0.4566 6.9358 10.9797 1.2177 3.1533 2.4856 1.4399 2.4899 2.6089 2.1344 2.6231 5.0577 1.2533 3.9793 1.3854 8.2865 9.4636 0.4297 7.0953 17.1183 6.1540 2.3032 2.5574 14.5574 24.0333 25.0225 84.8686 10.3917 18.5736 48.9648 51.3643 11.4990 8.3612 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