Gaussian 09 GINC-KIMIK2030 CBGUSER 000295356 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:11,19,7,10,6,15,16,17,18,9,8,12,13,14,20,4,5,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OO1O1NNCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4;s9;s7;;s5;s1s2s12;s12;s12;s13s15;s13s16;s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s15;s16;s17;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16958.inp" -scrdir="/scratch/" chk=000295356.chk nprocshared=4 mem=7GB #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 000295356 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 16 16 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 18 19 19 19 8 14 14 20 9 20 34 13 20 39 7 8 21 22 11 23 24 25 26 10 27 28 19 29 30 31 32 33 14 15 16 17 18 17 35 18 36 37 38 40 41 42 1.4612 1.3806 1.2124 1.2171 1.4885 1.4164 1.0186 1.4234 1.4297 1.0225 1.5331 1.5253 1.1079 1.1103 1.5267 1.1079 1.1085 1.1044 1.1042 1.5357 1.1133 1.118 1.5247 1.1098 1.1095 1.0966 1.0958 1.0961 1.4744 1.4065 1.4054 1.416 1.4077 1.3899 1.095 1.3909 1.0951 1.0867 1.0969 1.0948 1.0965 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 20 13 13 20 7 7 7 8 8 21 6 6 6 11 11 23 1 1 1 6 6 25 4 4 4 10 10 27 9 9 9 19 19 29 7 7 7 31 31 32 14 14 15 5 5 17 1 1 2 12 12 17 12 12 18 13 13 15 13 13 16 10 10 10 40 40 41 3 3 4 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 14 20 34 34 20 39 39 8 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 19 29 30 29 30 30 31 32 33 32 33 33 15 16 16 17 18 18 2 12 12 17 35 35 18 36 36 15 37 37 16 38 38 40 41 42 41 42 42 4 5 5 117.6998 117.0907 113.9741 119.3411 125.0408 115.77 118.7374 111.1495 110.5184 110.2956 109.7613 109.4646 105.4958 111.4745 110.0313 109.8465 109.6626 109.609 106.0717 109.0276 101.0485 109.0201 113.4285 112.7284 110.8713 113.3045 106.8964 108.6283 111.0152 109.7903 106.9617 113.1604 108.5857 109.8691 109.6341 110.1681 105.0976 111.5698 111.1976 111.6787 107.3911 107.309 107.4629 118.2747 121.8912 119.834 116.8015 122.8334 120.3558 121.2224 110.6388 128.1367 120.3689 119.269 120.3621 120.4785 119.3869 120.1346 119.4488 120.9354 119.6159 119.5134 120.4099 120.076 112.1814 111.8047 110.9027 107.6927 106.9083 107.0755 122.9064 123.3752 113.6177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 20 20 20 34 34 34 9 9 34 34 20 20 39 39 13 13 39 39 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 15 15 16 16 14 14 16 16 14 14 15 15 5 5 18 18 5 5 17 17 12 12 35 35 12 12 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 14 14 9 9 9 9 9 9 20 20 20 20 13 13 13 13 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 6 25 26 2 12 10 27 28 10 27 28 3 5 3 5 17 18 17 18 3 4 3 4 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 31 32 33 31 32 33 31 32 33 19 29 30 19 29 30 19 29 30 40 41 42 40 41 42 40 41 42 1 2 1 2 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 13 37 13 37 13 38 13 38 -81.7284 158.5447 41.7195 -1.5483 178.941 87.4531 -149.9358 -34.8394 -58.6278 63.9834 179.0797 14.5155 -169.0243 158.7185 -24.8213 176.1351 -4.9754 3.9798 -177.1307 0.5364 -175.9048 172.4782 -3.963 -179.6129 58.4971 -57.9178 58.2559 -63.6342 179.951 -58.0111 -179.9012 63.684 -169.7936 -58.055 68.9934 -47.224 64.5146 -168.4371 68.1209 179.8594 -53.0922 59.9966 179.867 -60.0978 -177.9003 -58.0299 62.0052 -61.8361 58.0343 178.0695 70.1696 -167.864 -53.4261 -50.1283 71.8382 -173.7239 -168.1867 -46.2203 68.2176 -65.285 55.8197 175.2478 173.3374 -65.5579 53.8701 58.1461 179.2509 -61.3211 178.5443 -0.9237 -1.5848 178.9471 179.997 0.0401 0.1234 -179.8334 179.9809 -0.0536 -0.1502 179.8153 178.6364 -1.3503 -0.2822 179.731 -178.5951 1.7212 0.2562 -179.4275 0.0911 -179.9219 -179.9525 0.0345 -0.0394 179.6453 179.9953 -0.3199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 10150 LenP2D= 31635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.39D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00238 0.00252 0.00321 0.00351 0.00406 0.00432 0.00655 0.00781 0.01044 0.01318 0.01402 0.01427 0.01737 0.01859 0.01945 0.02016 0.02046 0.02061 0.02114 0.02130 0.02136 0.02171 0.03461 0.03560 0.03672 0.03963 0.04752 0.04842 0.04857 0.05063 0.05274 0.05347 0.05507 0.05513 0.05557 0.05566 0.05809 0.06100 0.08142 0.08297 0.08510 0.09506 0.11825 0.12057 0.12175 0.12292 0.12653 0.13782 0.15538 0.15875 0.15980 0.15991 0.15994 0.16000 0.16001 0.16002 0.16005 0.16015 0.16047 0.16121 0.21345 0.21665 0.21889 0.21980 0.21992 0.22247 0.22459 0.22905 0.23016 0.23969 0.24519 0.24901 0.25003 0.25408 0.25725 0.27844 0.29016 0.29366 0.29844 0.29904 0.30319 0.31883 0.32217 0.32563 0.32610 0.32649 0.32760 0.32814 0.32841 0.33211 0.33286 0.33475 0.33677 0.33961 0.34071 0.34077 0.34138 0.34188 0.34237 0.34272 0.34371 0.34682 0.35291 0.36256 0.38891 0.40114 0.40605 0.41639 0.41942 0.43934 0.44257 0.44528 0.44812 0.45695 0.47833 0.50200 0.55958 0.79241 0.98742 RFO step: Lambda=-8.99005942D-10. 1 2 0.00071776 0.00000025 0.00000014 0.00000001 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 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 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 2.81783 2.64943 2.38017 2.39372 2.78385 2.63507 1.92867 2.67409 2.67136 1.93226 2.92391 2.90062 2.09290 2.09027 2.91753 2.09633 2.09556 2.08466 2.08878 2.92450 2.09351 2.08497 2.91751 2.09412 2.09063 2.08990 2.08882 2.09050 2.80611 2.68339 2.68210 2.69473 2.69059 2.64926 2.06891 2.65767 2.06647 2.07491 2.06153 2.09141 2.09218 2.08761 2.02813 2.11273 2.06067 2.10652 2.23406 2.00401 2.04511 1.94768 1.91503 1.91387 1.90653 1.90384 1.87542 1.96096 1.91182 1.90904 1.91114 1.90947 1.85859 1.94265 1.81145 1.89767 1.94857 1.93531 1.92410 1.98407 1.89560 1.85703 1.91924 1.91702 1.88774 1.98394 1.88044 1.89674 1.91218 1.92293 1.86333 1.93541 1.94369 1.93808 1.88258 1.87913 1.88238 2.06440 2.14305 2.07574 2.04427 2.15523 2.08368 2.14222 1.95589 2.18505 2.10104 2.07060 2.11154 2.11690 2.07556 2.09072 2.10360 2.09076 2.08882 2.08540 2.07960 2.11818 1.94485 1.94130 1.93879 1.88739 1.87003 1.87840 2.14301 2.16533 1.97482 -1.49077 2.69413 0.64603 -0.01800 3.13023 1.74521 -2.39548 -0.36696 -1.31009 0.83240 2.86092 0.03900 -3.10993 3.09204 -0.05689 -3.12717 0.01367 0.01917 -3.12317 -0.01351 3.13553 3.12324 -0.01090 -3.13564 1.01940 -1.01157 1.03187 -1.09627 -3.12724 -1.02415 3.13090 1.09992 -3.06961 -1.05433 1.09864 -0.94901 1.06627 -3.06394 1.09624 3.11152 -1.01869 1.04757 -3.13905 -1.04093 -3.10709 -1.01052 1.08760 -1.07626 1.02031 3.11843 1.09897 -3.06182 -1.04903 -1.03047 1.09192 3.10472 -3.10598 -0.98358 1.02921 -1.09607 1.01140 3.10337 3.08248 -1.09324 0.99873 1.03752 -3.13820 -1.04623 -3.13572 0.01271 0.00618 -3.12858 -3.14029 0.00053 0.00102 -3.14135 3.13933 -0.00096 -0.00196 3.14093 3.13911 -0.00152 -0.00177 3.14079 -3.13999 0.00156 0.00083 -3.14079 0.00083 3.14146 -3.13997 0.00065 0.00103 -3.14053 3.14131 -0.00024 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00016 0.00014 0.00014 0.00006 0.00007 0.00079 0.00080 0.00080 0.00061 0.00063 0.00062 0.00007 0.00010 0.00025 0.00028 -0.00003 -0.00010 -0.00008 -0.00015 0.00020 0.00017 0.00025 0.00022 0.00005 0.00005 0.00006 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 0.00005 0.00006 0.00008 0.00009 0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00003 -0.00007 -0.00004 0.00000 0.00003 0.00005 0.00001 -0.00003 -0.00006 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00007 -0.00001 0.00002 2.81783 2.64943 2.38017 2.39373 2.78386 2.63508 1.92867 2.67410 2.67134 1.93226 2.92391 2.90061 2.09290 2.09027 2.91753 2.09633 2.09556 2.08466 2.08878 2.92449 2.09352 2.08497 2.91751 2.09412 2.09063 2.08990 2.08881 2.09049 2.80610 2.68339 2.68211 2.69473 2.69059 2.64925 2.06891 2.65767 2.06647 2.07490 2.06153 2.09140 2.09217 2.08761 2.02813 2.11276 2.06065 2.10651 2.23406 2.00401 2.04511 1.94766 1.91502 1.91387 1.90655 1.90384 1.87542 1.96097 1.91181 1.90904 1.91114 1.90948 1.85858 1.94267 1.81144 1.89765 1.94858 1.93529 1.92411 1.98406 1.89563 1.85699 1.91923 1.91704 1.88773 1.98396 1.88043 1.89675 1.91217 1.92291 1.86333 1.93541 1.94369 1.93808 1.88258 1.87913 1.88238 2.06440 2.14305 2.07573 2.04427 2.15523 2.08369 2.14221 1.95589 2.18506 2.10105 2.07059 2.11155 2.11690 2.07555 2.09073 2.10360 2.09076 2.08883 2.08540 2.07959 2.11819 1.94486 1.94130 1.93879 1.88740 1.87002 1.87840 2.14302 2.16533 1.97481 -1.49061 2.69427 0.64617 -0.01794 3.13029 1.74600 -2.39468 -0.36617 -1.30948 0.83302 2.86154 0.03907 -3.10983 3.09229 -0.05661 -3.12720 0.01357 0.01909 -3.12333 -0.01331 3.13570 3.12349 -0.01069 -3.13560 1.01945 -1.01151 1.03191 -1.09624 -3.12720 -1.02411 3.13094 1.09997 -3.06962 -1.05433 1.09865 -0.94902 1.06627 -3.06393 1.09624 3.11153 -1.01867 1.04753 -3.13908 -1.04096 -3.10713 -1.01056 1.08756 -1.07630 1.02027 3.11839 1.09895 -3.06185 -1.04906 -1.03053 1.09186 3.10465 -3.10605 -0.98366 1.02914 -1.09614 1.01135 3.10330 3.08242 -1.09328 0.99867 1.03747 -3.13823 -1.04628 -3.13567 0.01277 0.00626 -3.12850 -3.14027 0.00054 0.00101 -3.14137 3.13928 -0.00097 -0.00197 3.14096 3.13905 -0.00156 -0.00176 3.14082 -3.13995 0.00158 0.00081 -3.14085 0.00084 3.14145 -3.13995 0.00066 0.00106 -3.14046 3.14130 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.003130 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.196830e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 18 19 19 19 8 14 14 20 9 20 34 13 20 39 7 8 21 22 11 23 24 25 26 10 27 28 19 29 30 31 32 33 14 15 16 17 18 17 35 18 36 37 38 40 41 42 1.4911 1.402 1.2595 1.2667 1.4732 1.3944 1.0206 1.4151 1.4136 1.0225 1.5473 1.5349 1.1075 1.1061 1.5439 1.1093 1.1089 1.1032 1.1053 1.5476 1.1078 1.1033 1.5439 1.1082 1.1063 1.1059 1.1054 1.1062 1.4849 1.42 1.4193 1.426 1.4238 1.4019 1.0948 1.4064 1.0935 1.098 1.0909 1.1067 1.1071 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 9 9 20 13 13 20 7 7 7 8 8 21 6 6 6 11 11 23 1 1 1 6 6 25 4 4 4 10 10 27 9 9 9 19 19 29 7 7 7 31 31 32 14 14 15 5 5 17 1 1 2 12 12 17 12 12 18 13 13 15 13 13 16 10 10 10 40 40 41 3 3 4 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 14 20 34 34 20 39 39 8 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 19 29 30 29 30 30 31 32 33 32 33 33 15 16 16 17 18 18 2 12 12 17 35 35 18 36 36 15 37 37 16 38 38 40 41 42 41 42 42 4 5 5 116.2033 121.0504 118.0674 120.6945 128.002 114.8211 117.1764 111.5938 109.7229 109.6568 109.2362 109.082 107.4538 112.3548 109.5393 109.3801 109.5 109.4046 106.4891 111.3058 103.7883 108.7283 111.6447 110.8851 110.243 113.6786 108.6096 106.3999 109.9646 109.8371 108.1594 113.6713 107.7415 108.6752 109.5597 110.1755 106.7609 110.8906 111.3651 111.0437 107.864 107.6664 107.8526 118.2812 122.7879 118.9309 117.1282 123.4857 119.3861 122.7402 112.0643 125.1942 120.381 118.6366 120.9824 121.2894 118.9211 119.7894 120.5277 119.7915 119.6808 119.4849 119.1523 121.3628 111.4318 111.2286 111.0845 108.1393 107.1446 107.6246 122.7854 124.0645 113.1486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 14 8 8 20 20 20 34 34 34 9 9 34 34 20 20 39 39 13 13 39 39 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 15 15 16 16 14 14 16 16 14 14 15 15 5 5 18 18 5 5 17 17 12 12 35 35 12 12 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 8 8 8 14 14 9 9 9 9 9 9 20 20 20 20 13 13 13 13 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 6 25 26 2 12 10 27 28 10 27 28 3 5 3 5 17 18 17 18 3 4 3 4 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 31 32 33 31 32 33 31 32 33 19 29 30 19 29 30 19 29 30 40 41 42 40 41 42 40 41 42 1 2 1 2 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 13 37 13 37 13 38 13 -85.4146 154.3625 37.0149 -1.0313 179.3489 99.9934 -137.251 -21.0255 -75.0627 47.693 163.9185 2.2345 -178.1861 177.1609 -3.2597 -179.1738 0.7834 1.0982 -178.9446 -0.7742 179.6527 178.9483 -0.6248 -179.659 58.4074 -57.9588 59.1219 -62.8116 -179.1778 -58.6792 179.3872 63.0211 -175.8756 -60.4086 62.9477 -54.374 61.0929 -175.5508 62.8102 178.2771 -58.3666 60.0211 -179.8544 -59.641 -178.023 -57.8985 62.3149 -61.6651 58.4594 178.6727 62.9663 -175.4294 -60.1049 -59.0417 62.5626 177.8872 -177.9596 -56.3553 58.9693 -62.8004 57.9489 177.8098 176.6128 -62.6378 57.223 59.4453 -179.8054 -59.9445 -179.6632 0.7282 0.3539 -179.2547 -179.9254 0.0305 0.0582 -179.9859 179.8705 -0.0551 -0.1122 179.9622 179.8579 -0.0868 -0.1011 179.9542 -179.9084 0.0895 0.0478 -179.9542 0.0476 179.9923 -179.9073 0.0375 0.0589 -179.9389 179.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:11,19,7,10,6,15,16,17,18,9,8,12,13,14,20,4,5,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OO1O1NNCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4;s9;s7;;s5;s1s2s12;s12;s12;s13s15;s13s16;s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s15;s16;s17;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260774 0.000000 6.785491 7.622885 0.000000 8.488137 8.832175 2.315313 0.000000 6.352972 6.481464 2.332384 2.381763 0.000000 2.432069 3.198723 8.807702 10.517318 8.398040 0.000000 3.790454 4.453199 10.252781 12.021876 9.918937 1.533096 0.000000 1.461211 2.700699 8.212287 9.948345 7.806449 1.525301 2.522767 0.000000 9.478631 10.056829 2.787660 1.488468 3.740768 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4.160097 2.745394 7.008473 8.495651 6.300534 4.989758 5.772208 9.406410 3.456802 2.174987 4.729735 3.927762 2.182888 3.444966 1.090913 6.762076 2.773062 6.650896 7.049169 8.669817 8.973297 6.484794 6.872589 5.846697 4.559319 6.488836 5.240367 9.482933 10.443198 9.190311 4.824935 5.022482 2.517493 4.351730 0.000000 7.058905 6.802636 3.247475 2.457235 1.022508 9.116773 10.637500 8.498444 3.930050 4.752423 11.444680 4.744173 2.064637 6.192137 3.917094 4.509233 2.517822 3.375091 4.924425 2.089067 9.023718 8.735099 11.113975 10.877402 9.041447 8.719220 4.425584 4.368436 5.787959 4.704310 11.189093 12.513166 11.414961 2.185307 4.616696 5.486425 2.276600 3.747414 0.000000 10.539591 10.537641 4.702188 2.851740 4.445130 12.844029 14.342294 11.994833 2.887602 2.203873 15.293657 8.417279 5.722479 9.853949 7.755797 7.883841 6.431508 6.586038 1.106726 3.898480 12.719801 12.619111 14.660305 14.568428 12.322233 12.191947 3.244083 3.890825 3.111017 2.545601 15.152543 16.341457 15.236877 2.520605 8.437092 8.639945 6.128887 6.403374 4.162614 0.000000 11.874002 11.971800 5.453135 3.476542 5.586746 14.104769 15.628957 13.354336 2.847164 2.201618 16.493894 9.768786 6.964449 11.239643 9.140327 9.134958 7.772392 7.765092 1.107133 4.783114 13.880066 13.874077 15.944670 15.934652 13.671901 13.638581 2.647625 3.844193 2.554910 3.114236 16.344244 17.564105 16.348898 3.246228 9.855185 9.841424 7.465545 7.442893 5.329600 1.792630 0.000000 11.807179 12.006362 5.632915 4.125458 5.946269 14.171110 15.653106 13.256067 3.543762 2.197971 16.651918 9.827625 7.183281 11.248083 9.302490 9.152092 8.022589 7.845646 1.104716 5.142219 14.002467 14.038015 15.882408 15.908563 13.473898 13.488541 3.837655 4.364844 2.516773 2.542497 16.586456 17.688076 16.557145 4.071471 10.037801 9.785388 7.817046 7.483785 5.823012 1.779341 1.785155 0.000000 1.1989287 0.0822845 0.0797489 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 10014 LenP2D= 31187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.75D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -918.324790740408 -918.253048520335 0.071742220073 -918.654720241606 -0.401671721272 -918.619618122594 0.035102119013 -918.750387347538 -0.130769224945 -918.817626587397 -0.067239239858 -918.818521393204 -0.000894805808 -918.819075349777 -0.000553956573 -918.819101459482 -0.000026109705 -918.819092680487 0.000008778995 -918.819090489761 0.000002190726 -918.819093312194 -0.000002822433 -918.819093297589 0.000000014605 -918.819093350674 -0.000000053085 -918.819093353932 -0.000000003258 -918.819093354291 -0.000000000358 -918.819093354341 -0.000000000050 -918.819093354333 0.000000000007 -918.819093354 18 9.150190985300e+02 -5.033223856520e+03 1.754470667537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67592611e+00 -4.64360313e-01 1.30431390e-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 39 40 41 42 8 8 8 7 7 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 1 1 1 1 1 1 1 1 -0.013064160 0.014547786 -0.008296875 0.035662468 -0.058213359 0.020747396 0.015708516 0.057624533 -0.025578958 0.003702759 0.007819672 -0.011803321 -0.002244453 0.008243579 -0.001258174 0.002114541 -0.002458452 0.002287335 0.001661036 -0.000587589 -0.002018212 -0.002824714 0.003835658 -0.002642868 0.003543483 0.008948331 0.010739286 0.000986689 0.007539809 -0.006391043 0.005442847 0.001114524 0.001508258 0.007157183 -0.003423671 0.000442649 -0.019662839 -0.006633682 0.004266893 -0.030754918 0.040641647 -0.014391547 0.005132061 -0.008960035 0.003571258 0.005941057 0.006094447 -0.003598501 -0.001003000 0.001409532 -0.000392888 -0.005493347 0.015576692 -0.006123110 -0.004742760 -0.002604987 -0.004302174 -0.018278161 -0.060842471 0.031804424 0.000349660 0.001628028 -0.003173153 0.001337282 0.000138316 -0.003103491 -0.000772518 0.000716680 -0.000511066 -0.000220883 -0.000656588 0.000025605 0.007787166 -0.000270804 0.000639454 0.003199132 0.000036966 0.000357879 0.000814633 0.000213874 -0.004186453 -0.000022669 -0.010856347 0.001429551 -0.000488509 -0.000662943 0.001967146 0.000511743 0.000423679 0.002538730 -0.000720983 -0.004901305 0.003724503 0.006479522 0.001632465 -0.000739495 -0.003449102 0.005397583 0.001859540 0.001457191 -0.005257222 0.003662916 0.001194733 0.000475006 -0.000383306 -0.000555076 -0.001713173 0.000794564 -0.004617834 -0.004608875 0.002749482 0.001497045 -0.005493067 0.002076349 -0.001089039 0.001122440 -0.000459738 0.004405503 -0.006882783 0.001757162 -0.004411498 0.001455563 0.004776753 -0.001669786 -0.001609457 -0.004372762 0.060842471 0.012607477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.833952160382 -918.833976300151 -0.000024139768 -918.833957024637 0.000019275513 -918.833955054863 0.000001969775 -918.833957541645 -0.000002486782 -918.833957558223 -0.000000016578 -918.833957579535 -0.000000021312 -918.833957590707 -0.000000011172 -918.833957590999 -0.000000000292 -918.833957591000 -0.000000000001 -918.833957591 10 9.142739384314e+02 -4.992913959204e+03 1.734752671254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -18.791771 -18.744770 -18.737062 -14.050202 -14.033338 -10.037865 -10.015511 -9.965640 -9.943531 -9.937559 -9.915306 -9.914551 -9.912445 -9.908959 -9.902158 -9.901010 -9.895176 -9.893141 -9.889389 -9.880161 -0.991085 -0.967988 -0.913949 -0.875624 -0.847943 -0.778124 -0.721960 -0.714940 -0.692666 -0.681674 -0.657526 -0.634244 -0.600015 -0.576463 -0.570086 -0.547035 -0.534014 -0.521438 -0.513253 -0.498898 -0.488616 -0.463837 -0.436244 -0.420750 -0.408805 -0.406582 -0.400592 -0.397414 -0.396371 -0.386922 -0.381304 -0.379275 -0.373989 -0.366542 -0.363302 -0.356716 -0.342500 -0.341030 -0.334327 -0.321841 -0.315005 -0.310241 -0.306260 -0.303626 -0.301962 -0.293190 -0.282860 -0.277407 -0.271947 -0.241567 -0.230646 -0.223782 -0.219774 -0.215928 -0.196929 -0.074308 -0.039980 -0.008511 0.017277 0.029344 0.056568 0.069093 0.090067 0.090724 0.095086 0.101909 0.103454 0.110542 0.115548 0.117356 0.131332 0.139936 0.141693 0.145210 0.149709 0.156046 0.160862 0.163277 0.169012 0.171558 0.172090 0.177716 0.181267 0.184536 0.186314 0.193991 0.197494 0.200447 0.206282 0.208059 0.217990 0.227132 0.233710 0.235435 0.245532 0.252987 0.261651 0.267384 0.269038 0.276284 0.279114 0.282821 0.284447 0.289685 0.296243 0.299475 0.305764 0.312153 0.318583 0.321080 0.323660 0.331575 0.333252 0.341622 0.348117 0.354736 0.356010 0.363696 0.372290 0.376099 0.380325 0.390611 0.397017 0.405532 0.408948 0.412057 0.421803 0.427240 0.430217 0.437205 0.444726 0.453423 0.454781 0.465446 0.486616 0.491276 0.501928 0.501988 0.531671 0.537545 0.548261 0.561622 0.573964 0.614383 0.619540 0.625806 0.637619 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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 H 1S 2S 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85929 0.94784 0.90482 1.04006 1.15337 1.22330 0.25746 0.33430 0.43107 1.13252 0.85918 0.97291 0.85900 1.22636 1.09432 1.05776 0.37314 0.30222 0.38960 1.13250 0.85922 0.97073 0.85761 1.28267 1.04081 1.06487 0.43687 0.26626 0.37772 1.15912 0.83124 0.81842 0.71010 0.94904 1.00088 1.16828 0.12554 0.20900 0.44786 1.15909 0.83119 0.81858 0.74563 0.96938 1.00778 1.15258 0.16947 0.20374 0.43212 1.17429 0.81426 0.72787 0.60211 0.86323 0.92576 0.87672 0.05836 0.19221 0.11774 1.17430 0.81431 0.72356 0.61266 0.85260 0.91672 0.88185 0.07680 0.17530 0.11942 1.17444 0.81412 0.74854 0.62320 0.66634 0.98181 0.92586 0.03534 0.17855 0.14325 1.17433 0.81428 0.73305 0.62575 0.83567 0.88542 0.90917 0.08677 0.15452 0.14013 1.17431 0.81430 0.72739 0.60102 0.89943 0.87374 0.88014 0.13762 0.09565 0.13550 1.17426 0.81437 0.72510 0.68559 0.90581 0.91424 0.87976 0.20435 0.22302 0.16304 1.17430 0.81392 0.74982 0.47182 0.88116 0.90877 0.83409 -0.06646 -0.16432 0.16215 1.17443 0.81408 0.76984 0.30646 0.80994 0.93375 0.81426 -0.08860 -0.14422 0.12494 1.17461 0.81383 0.80306 0.23960 0.91551 0.79153 0.74282 0.07484 0.10849 0.16226 1.17440 0.81400 0.75485 0.55482 0.92253 0.91446 0.76797 0.07532 0.16091 0.19858 1.17441 0.81394 0.75322 0.58757 0.92633 0.90859 0.76741 0.04648 0.14557 0.21859 1.17432 0.81410 0.74431 0.55692 0.92247 0.88811 0.82373 0.14033 0.13267 0.25376 1.17433 0.81406 0.74934 0.55557 0.92320 0.91350 0.79467 0.03111 0.16447 0.21212 1.17426 0.81441 0.72517 0.67879 0.90554 0.87729 0.91869 0.21150 0.14729 0.23534 1.17448 0.81444 0.79251 0.11758 0.85156 0.84470 0.79705 0.09630 0.08554 0.13279 0.51175 0.28522 0.51148 0.25837 0.51402 0.29400 0.51331 0.28518 0.51584 0.26762 0.50992 0.26518 0.51431 0.27728 0.50807 0.23019 0.51243 0.28317 0.51194 0.26133 0.51059 0.27390 0.51129 0.27216 0.51065 0.27841 0.49886 0.21439 0.51064 0.22135 0.51182 0.21944 0.51550 0.26715 0.50473 0.18576 0.49969 0.21156 0.51159 0.28468 0.51038 0.28199 0.51047 0.25893 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 39 40 41 42 O O O N N 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 H H H H H H H H -0.283899 -0.267005 -0.289257 -0.419482 -0.489579 -0.352539 -0.347531 -0.291467 -0.359096 -0.339099 -0.689543 0.234739 0.485132 0.173455 -0.337850 -0.342113 -0.450725 -0.332367 -0.688288 0.293041 0.203034 0.230149 0.191986 0.201510 0.216540 0.224899 0.208418 0.261746 0.204403 0.226730 0.215504 0.216556 0.210943 0.286748 0.268007 0.268740 0.217345 0.309506 0.288749 0.203733 0.207629 0.230598 0.00000 -1.62865447e+00 -5.58683418e-01 5.00583518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1396 -1.4200 1.2724 4.5576 -83.8459 -123.0889 -120.2536 18.8141 -9.7653 -3.2634 25.2169 -14.0261 -11.1908 18.8141 -9.7653 -3.2634 -131.5902 -100.3619 36.5545 -8.3607 -9.1495 16.0734 -0.8227 -34.3197 20.1498 2.8716 -14544.1055 -978.9529 -480.3470 -24.5997 -398.5081 -99.9724 24.6384 -203.3536 34.8168 -2939.0709 -2756.0764 -236.8471 -25.8030 -92.5567 -43.6030 0 -918.8339576 9.256E-9 2.855E-6 18.7481508,-10.4280717,-8.3200791,13.9877925,-7.2602366,-2.4262517 C01 [X(C15H22N2O3)] -1.6286545 -0.5586834 0.5005835 @ 0.000004240 -0.000002044 0.000000845 -0.000002726 0.000005517 -0.000002918 0.000003328 0.000010855 -0.000005034 0.000003002 -0.000001712 0.000002547 -0.000005965 0.000000941 -0.000003622 -0.000004830 -0.000001114 -0.000000482 0.000002180 -0.000001551 0.000001034 0.000001365 0.000001880 -0.000002897 -0.000005050 0.000003150 -0.000001072 0.000001318 0.000000046 0.000001999 0.000000450 -0.000001777 -0.000000119 0.000008593 -0.000005003 0.000000227 0.000008395 0.000002343 0.000003833 -0.000001988 -0.000004875 0.000001688 -0.000004450 0.000002624 -0.000001891 -0.000006272 0.000004199 0.000000399 -0.000002655 -0.000002784 0.000001199 0.000001692 -0.000000002 -0.000002573 0.000003075 -0.000001566 0.000001308 0.000001703 -0.000011075 0.000008153 0.000001645 -0.000001573 0.000002158 -0.000000098 -0.000000978 0.000001244 -0.000000863 -0.000000694 0.000000345 -0.000000312 -0.000000561 -0.000000942 -0.000000895 0.000000460 0.000000082 -0.000000952 -0.000000676 0.000000931 0.000000456 0.000000147 -0.000000288 0.000000589 0.000000290 -0.000000520 -0.000000436 0.000003178 0.000000689 -0.000000339 0.000001516 0.000000930 0.000000160 -0.000001485 0.000000079 -0.000000394 -0.000002054 0.000000958 0.000000783 -0.000002478 0.000000784 -0.000001069 -0.000000002 -0.000000383 0.000001228 -0.000000769 -0.000002016 0.000001368 -0.000000943 0.000000458 0.000000006 0.000001029 -0.000001846 -0.000000697 -0.000000323 0.000000536 -0.000001868 0.000000167 -0.000002145 -0.000001344 0.000003545 -0.000001569 -0.000000724 0.000001494 -0.000001654 -0.000001652 0.000002658 -0.000000457 256.1720999999999 AuxInfo=1/0/N:11,19,7,10,6,15,16,17,18,9,8,12,13,14,20,4,5,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OO1O1NNCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4;s9;s7;;s5;s1s2s12;s12;s12;s13s15;s13s16;s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s15;s16;s17;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000295356 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:11,19,7,10,6,15,16,17,18,9,8,12,13,14,20,4,5,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OO1O1NNCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4;s9;s7;;s5;s1s2s12;s12;s12;s13s15;s13s16;s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s15;s16;s17;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17918.inp" -scrdir="/scratch/" chk=000295356-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 000295356 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 16 16 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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| 0.000298 0.000053 0.097798 0.026680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.376804e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1425.0533654524 244 568 244 75 75 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 42 42 42 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 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:11,19,7,10,6,15,16,17,18,9,8,12,13,14,20,4,5,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OO1O1NNCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4;s9;s7;;s5;s1s2s12;s12;s12;s13s15;s13s16;s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s15;s16;s17;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337130 0.000000 7.001019 7.786719 0.000000 8.601044 8.843448 2.337056 0.000000 6.448354 6.510477 2.368293 2.343618 0.000000 2.498552 3.331640 9.147927 10.733365 8.571942 0.000000 3.871539 4.497874 10.651729 12.270161 10.103037 1.547264 0.000000 1.491133 2.755822 8.473091 10.090937 7.922322 1.534940 2.549147 0.000000 9.694669 10.146229 2.847364 1.473153 3.729017 11.832843 13.360613 11.183141 0.000000 10.416107 10.876050 3.714408 2.529101 4.598142 12.692514 14.195006 11.891316 1.547577 0.000000 5.065564 5.509425 11.503667 13.075694 10.941354 2.568025 1.543892 3.929115 14.161982 15.110508 0.000000 2.394742 2.438720 5.349980 6.538680 4.257757 4.502799 5.978329 3.771096 7.779322 8.538674 6.966060 0.000000 5.052147 5.138055 2.995132 3.711152 1.415067 7.187622 8.710960 6.518229 5.017856 5.840599 9.587398 2.844421 0.000000 1.402019 1.259534 6.747788 8.022285 5.740983 3.233816 4.623060 2.456699 9.248675 9.987172 5.697132 1.484929 4.328735 0.000000 3.702360 2.892158 5.389095 6.061485 3.719284 5.573782 7.009117 4.946106 7.433193 8.195722 7.904447 1.419987 2.455561 2.493886 0.000000 2.782227 3.717039 4.265093 5.831270 3.764627 5.033668 6.530600 4.272768 6.914329 7.676347 7.517319 1.419306 2.444637 2.549916 2.445548 0.000000 4.843180 4.293316 4.399470 4.738203 2.424066 6.821314 8.300959 6.196044 6.150710 6.931568 9.157478 2.448542 1.425991 3.789352 1.401925 2.815794 0.000000 4.188539 4.899833 2.910063 4.439803 2.500568 6.393559 7.906474 5.678839 5.508880 6.304821 8.830960 2.462865 1.423800 3.837793 2.836945 1.406379 2.460323 0.000000 11.157172 11.329457 4.846548 3.114125 5.072000 13.459664 14.965189 12.626764 2.587873 1.543877 15.900643 9.116386 6.380330 10.568083 8.560878 8.447793 7.237794 7.102204 0.000000 7.253874 7.654112 1.266700 1.394420 1.413621 9.405874 10.936578 8.744985 2.496730 3.455646 11.772324 5.283486 2.542430 6.755396 4.987452 4.474008 3.781081 3.071892 4.249741 0.000000 2.700471 3.993766 8.759444 10.455821 8.406341 1.107513 2.185682 2.168589 11.474036 12.396724 2.808724 4.617956 7.073887 3.603826 5.776458 4.877520 6.893154 6.163515 13.261596 9.118048 0.000000 2.764251 2.830424 9.116168 10.509151 8.291790 1.106124 2.183796 2.165563 11.685446 12.602548 2.803628 4.256231 6.920912 3.005504 5.109025 5.015649 6.385265 6.319026 13.284262 9.236225 1.784648 0.000000 4.142005 5.184420 10.844247 12.604405 10.504711 2.184668 1.109331 2.780782 13.620705 14.397621 2.181199 6.438901 9.121357 5.134040 7.592599 6.811138 8.844074 8.186557 15.236401 11.239477 2.537181 3.098660 0.000000 4.179452 4.351672 11.128703 12.643924 10.409105 2.182304 1.108922 2.774557 13.793960 14.569652 2.179662 6.181240 8.999207 4.730647 7.095798 6.905872 8.451426 8.299299 15.251114 11.330611 3.098654 2.534273 1.777258 0.000000 2.055364 3.751817 8.664876 10.446023 8.381020 2.195931 2.823245 1.103153 11.443323 12.081228 4.261593 4.423131 7.010497 3.285117 5.703611 4.642910 6.863736 6.014498 12.895631 9.072134 2.535587 3.097220 2.600104 3.144670 0.000000 2.122182 2.433613 9.003312 10.470831 8.235031 2.188031 2.833182 1.105336 11.629667 12.270063 4.260096 4.010968 6.824866 2.579158 4.987843 4.764007 6.316648 6.148914 12.894180 9.163899 3.094357 2.504734 3.176859 2.604345 1.811770 0.000000 10.492009 10.850454 3.745110 2.106917 4.390244 12.538590 14.077395 11.979429 1.107840 2.189309 14.799210 8.520652 5.728048 9.995656 8.087873 7.716839 6.767313 6.316465 2.837132 3.294420 12.154827 12.331102 14.383987 14.528199 12.290174 12.436447 0.000000 9.375053 10.064209 2.388625 2.074922 3.926182 11.461342 12.972641 10.847032 1.103320 2.184298 13.750973 7.645156 5.038747 9.076492 7.491887 6.630214 6.311384 5.253726 3.531366 2.540946 11.019219 11.389318 13.171856 13.477273 11.035953 11.382314 1.790673 0.000000 11.228609 11.822631 4.379192 3.450791 5.578108 13.480977 14.974782 12.696139 2.160600 1.108161 15.873467 9.449298 6.791164 10.885287 9.187003 8.499859 7.945129 7.133666 2.181085 4.334663 13.125488 13.436635 15.131346 15.396126 12.829414 13.126977 2.511760 2.466458 0.000000 9.789496 10.349147 3.366825 2.779637 4.403072 12.133875 13.606202 11.241423 2.171488 1.106312 14.597642 8.023453 5.483507 9.428857 7.788255 7.117342 6.614247 5.804335 2.187615 3.297206 11.867546 12.111958 13.753680 13.959318 11.367475 11.603337 3.092340 2.497066 1.777368 0.000000 5.244215 5.261799 11.524938 12.939031 10.769870 2.832328 2.196444 4.252248 14.085818 15.082375 1.105927 6.854725 9.435605 5.614344 7.628482 7.551256 8.882814 8.823642 15.799916 11.684024 3.173748 2.616003 3.106456 2.540952 4.821275 4.464315 14.670088 13.737327 15.883031 14.626845 0.000000 6.002299 6.404517 12.558292 14.154471 12.011171 3.532706 2.202007 4.745249 15.237026 16.162964 1.105354 7.981484 10.646516 6.662288 8.917612 8.543701 10.197290 9.877174 16.954273 12.843270 3.823098 3.820126 2.525275 2.527144 4.950208 4.956566 15.887529 14.818304 16.922812 15.626586 1.787420 0.000000 5.212409 5.970017 11.244064 12.894671 10.857520 2.831814 2.198622 4.256535 13.909791 14.910717 1.106244 7.085340 9.547859 5.957164 8.090700 7.460338 9.254268 8.712633 15.781032 11.589927 2.620256 3.163981 2.549298 3.106953 4.485149 4.823947 14.520439 13.430702 15.620440 14.425679 1.785891 1.787546 0.000000 8.952777 8.931986 3.246226 1.020606 2.507662 11.059315 12.595749 10.428975 2.150965 2.965084 13.387846 6.751572 3.918834 8.229871 6.067576 6.240614 4.680567 4.905510 3.031783 2.106887 10.855275 10.747426 13.000056 12.905931 10.865668 10.726516 2.441767 2.982071 3.944353 3.336490 13.177881 14.468126 13.264904 0.000000 4.046701 2.553952 6.431622 6.913325 4.600967 5.599775 6.926661 5.054915 8.328517 9.070228 7.777903 2.169127 3.454116 2.670851 1.094819 3.431790 2.178125 3.931613 9.309901 5.937550 5.971733 4.987433 7.616737 6.871337 5.931909 4.897313 8.932997 8.461837 10.092701 8.691577 7.391588 8.747577 8.088599 6.800482 0.000000 2.418754 4.025389 4.703117 6.548748 4.661699 4.612360 6.048597 3.823276 7.491028 8.221958 7.071651 2.170575 3.437159 2.767639 3.432676 1.093529 3.909268 2.168369 9.120458 5.158480 4.331636 4.822079 6.178361 6.525865 3.977463 4.491704 8.326874 7.070970 8.959183 7.601037 7.255000 8.065735 6.939074 7.067503 4.327462 0.000000 5.820545 4.952294 4.910388 4.716871 2.634660 7.686678 9.134215 7.108781 6.184346 6.936228 9.940397 3.441426 2.189723 4.660154 2.166889 3.913786 1.097992 3.455602 7.020832 4.045761 7.813993 7.151974 9.742575 9.217956 7.833823 7.134477 6.688722 6.521483 7.992258 6.735082 9.577276 10.970656 10.080762 4.423466 2.509247 5.007254 0.000000 4.840233 5.864787 2.185763 4.160097 2.745394 7.008473 8.495650 6.300534 4.989758 5.772208 9.406410 3.456803 2.174987 4.729736 3.927762 2.182888 3.444966 1.090914 6.762077 2.773062 6.650896 7.049169 8.669817 8.973297 6.484794 6.872589 5.846697 4.559319 6.488836 5.240367 9.482933 10.443198 9.190311 4.824936 5.022482 2.517493 4.351730 0.000000 7.058905 6.802636 3.247475 2.457235 1.022508 9.116773 10.637499 8.498444 3.930051 4.752423 11.444679 4.744173 2.064638 6.192137 3.917094 4.509233 2.517822 3.375091 4.924425 2.089067 9.023718 8.735098 11.113975 10.877402 9.041447 8.719220 4.425584 4.368436 5.787959 4.704310 11.189093 12.513166 11.414961 2.185307 4.616696 5.486425 2.276600 3.747414 0.000000 10.539591 10.537641 4.702188 2.851740 4.445131 12.844029 14.342294 11.994833 2.887602 2.203873 15.293657 8.417279 5.722479 9.853949 7.755797 7.883841 6.431508 6.586039 1.106726 3.898480 12.719801 12.619110 14.660305 14.568429 12.322234 12.191948 3.244082 3.890825 3.111017 2.545601 15.152544 16.341457 15.236877 2.520605 8.437092 8.639945 6.128887 6.403374 4.162614 0.000000 11.874002 11.971800 5.453135 3.476542 5.586747 14.104769 15.628957 13.354336 2.847164 2.201618 16.493893 9.768787 6.964449 11.239643 9.140327 9.134958 7.772392 7.765093 1.107133 4.783113 13.880066 13.874077 15.944670 15.934652 13.671901 13.638581 2.647624 3.844193 2.554910 3.114236 16.344244 17.564106 16.348897 3.246227 9.855185 9.841424 7.465545 7.442893 5.329600 1.792630 0.000000 11.807179 12.006362 5.632914 4.125458 5.946269 14.171110 15.653106 13.256068 3.543762 2.197970 16.651917 9.827625 7.183282 11.248083 9.302490 9.152092 8.022589 7.845646 1.104716 5.142219 14.002466 14.038015 15.882408 15.908563 13.473898 13.488541 3.837654 4.364844 2.516773 2.542497 16.586456 17.688077 16.557145 4.071471 10.037801 9.785388 7.817046 7.483785 5.823012 1.779342 1.785156 0.000000 C15H22N2O3 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 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:11,19,7,10,6,15,16,17,18,9,8,12,13,14,20,4,5,2,3,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42OO1O1NNCCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s4;s9;s7;;s5;s1s2s12;s12;s12;s13s15;s13s16;s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s15;s16;s17;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1989286 0.0822845 0.0797489 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= 13530 NPrTT= 68382 LenC2= 10014 LenP2D= 31187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.75D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 222 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -918.340806301536 -918.162897279975 0.177909021561 -918.637903025617 -0.475005745642 -918.656881763870 -0.018978738253 -918.737393530185 -0.080511766315 -918.831242210040 -0.093848679855 -918.833011959360 -0.001769749320 -918.833766608082 -0.000754648721 -918.833813718470 -0.000047110389 -918.833819111790 -0.000005393320 -918.833907892896 -0.000088781105 -918.833907349562 0.000000543333 -918.833908235915 -0.000000886353 -918.833908245497 -0.000000009582 -918.833908305491 -0.000000059994 -918.833908306763 -0.000000001271 -918.833908307101 -0.000000000338 -918.833908307126 -0.000000000025 -918.833908307135 -0.000000000010 -918.833908307 19 9.142741743931e+02 -4.992914630457e+03 1.734753182304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086444. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 6.12D+02 2.03D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.82D+02 3.21D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.48D-01 6.05D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.56D-04 1.21D-03. 69 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.01D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.34D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 5.69D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.010 -5.923 171.381 16.700 11.528 120.592 489.603 -22.511 359.562 47.328 43.844 192.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2683.500S 2018-04-22T23:17:10.000+02:00 -18.79177 -18.74476 -18.73705 -14.05019 -14.03331 -10.03785 -10.01550 -9.96563 -9.94353 -9.93756 -9.91530 -9.91454 -9.91244 -9.90895 -9.90216 -9.90101 -9.89518 -9.89314 -9.88939 -9.88016 -0.99108 -0.96798 -0.91395 -0.87562 -0.84793 -0.77812 -0.72196 -0.71494 -0.69266 -0.68167 -0.65752 -0.63424 -0.60001 -0.57646 -0.57008 -0.54703 -0.53401 -0.52144 -0.51325 -0.49889 -0.48861 -0.46383 -0.43624 -0.42075 -0.40880 -0.40658 -0.40059 -0.39741 -0.39637 -0.38693 -0.38130 -0.37927 -0.37399 -0.36654 -0.36330 -0.35671 -0.34250 -0.34103 -0.33432 -0.32184 -0.31501 -0.31024 -0.30626 -0.30362 -0.30197 -0.29319 -0.28286 -0.27740 -0.27194 -0.24156 -0.23064 -0.22377 -0.21977 -0.21592 -0.19692 -0.07430 -0.03997 -0.00850 0.01728 0.02935 0.05657 0.06909 0.09007 0.09072 0.09509 0.10191 0.10346 0.11054 0.11555 0.11735 0.13133 0.13994 0.14169 0.14521 0.14971 0.15605 0.16086 0.16328 0.16901 0.17156 0.17209 0.17772 0.18127 0.18454 0.18631 0.19399 0.19749 0.20043 0.20629 0.20807 0.21801 0.22714 0.23372 0.23542 0.24551 0.25304 0.26165 0.26739 0.26905 0.27629 0.27911 0.28282 0.28443 0.28970 0.29624 0.29950 0.30578 0.31216 0.31860 0.32109 0.32366 0.33159 0.33327 0.34163 0.34813 0.35474 0.35604 0.36372 0.37230 0.37611 0.38031 0.39063 0.39700 0.40552 0.40895 0.41205 0.42180 0.42723 0.43021 0.43721 0.44472 0.45343 0.45477 0.46545 0.48661 0.49126 0.50192 0.50199 0.53167 0.53755 0.54826 0.56162 0.57398 0.61440 0.61955 0.62581 0.63760 0.65268 0.66185 0.67738 0.68968 0.71580 0.74242 0.77638 0.79099 0.79541 0.80620 0.82831 0.83487 0.85109 0.86463 0.87768 0.90075 0.90769 0.91380 0.93095 0.93136 0.93740 0.95591 0.96270 0.97525 0.98368 0.99905 1.01542 1.01978 1.02725 1.03164 1.04251 1.06256 1.07835 1.08525 1.09562 1.10578 1.11254 1.12191 1.13672 1.14697 1.15809 1.17068 1.20351 1.20595 1.21487 1.25648 1.27880 1.29545 1.34088 1.37691 1.40361 1.41994 1.44033 1.49205 1.70523 1.71029 1.78230 22.28174 22.38711 22.48981 22.49295 22.49630 22.57354 22.57770 22.58891 22.59691 22.63937 22.64054 22.66359 22.67000 22.72864 22.78141 31.46144 31.50734 41.53421 41.54903 41.57219 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 39 40 41 42 O O O N N 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 H H H H H H H H -0.283931 -0.267051 -0.289269 -0.419395 -0.489589 -0.352554 -0.347475 -0.291513 -0.359113 -0.339279 -0.689538 0.234725 0.485180 0.173579 -0.337837 -0.342136 -0.450761 -0.332408 -0.688217 0.293044 0.203042 0.230147 0.191982 0.201488 0.216559 0.224895 0.208415 0.261741 0.204454 0.226778 0.215498 0.216549 0.210931 0.286715 0.267990 0.268758 0.217367 0.309518 0.288753 0.203735 0.207626 0.230599 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 O O O N N C C C C C C C C C C C C C C C -0.283931 -0.267051 -0.289269 -0.132680 -0.200836 0.080635 0.045995 0.149941 0.111043 0.091953 -0.046561 0.234725 0.485180 0.173579 -0.069847 -0.073378 -0.233394 -0.022890 -0.046258 0.293044 0.00000 1.62713883e+00 6.04612023e-01 4.50387977e-01 3.37009889e+02 -5.92262569e+00 1.71381454e+02 1.67000290e+01 1.15279229e+01 1.20591855e+02 -18.5526 -14.4869 -1.7526 -0.0010 0.0004 0.0007 3.6009 13.6193 30.9695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.3554 7.8988 30.9676 40.5018 49.4347 55.3129 69.6883 72.7337 88.1031 100.5869 112.6408 136.6450 160.7791 191.1772 213.2765 224.4940 226.8113 262.0482 288.5992 290.5703 304.5435 364.8032 365.1223 378.7598 407.4361 413.2563 442.4966 492.9499 504.2841 516.1515 596.2918 625.0413 644.7677 679.0361 698.7554 705.4938 741.3506 747.1886 756.7461 769.2084 808.6303 831.1186 836.1994 870.4164 878.4891 879.6792 894.8833 914.1270 941.1070 960.7384 977.3251 1003.0169 1005.4320 1021.0897 1030.3398 1060.3471 1077.2675 1092.8132 1115.4509 1120.3277 1122.7094 1133.1695 1163.5340 1182.5265 1208.0942 1226.8215 1248.9784 1253.1381 1271.1043 1272.7756 1283.9207 1288.8820 1291.2912 1307.0775 1341.0974 1345.8693 1357.9324 1368.8622 1370.1292 1386.8625 1388.8900 1425.7180 1450.9235 1451.7137 1463.4428 1471.2035 1474.9376 1477.4895 1477.9559 1481.8489 1488.9280 1489.1954 1496.3429 1511.1288 1583.5708 1613.3190 1623.7515 1650.9304 2966.8799 2970.9270 2974.7593 2987.3073 2989.7410 2992.1061 3012.3199 3017.4512 3040.2350 3052.5641 3068.4988 3072.5000 3075.0161 3075.3251 3080.1467 3096.9203 3110.4085 3160.5001 3170.6719 3197.4174 3520.8664 3554.0316 3.2914 3.7260 4.1619 4.7729 3.6206 2.4123 2.9254 4.5176 4.1024 2.3996 2.5553 4.0396 3.4441 3.6619 3.9959 1.1601 1.2439 3.7155 3.6664 3.2078 3.6485 3.9512 2.3741 1.8249 2.9725 2.9849 4.1792 3.0833 4.4713 2.9823 1.2287 6.5938 5.6457 4.3214 3.5057 9.2700 1.4747 1.5706 4.5505 1.6771 1.3681 4.1802 1.4339 2.2395 1.4988 1.8666 2.0738 4.4667 1.2096 2.4597 1.3580 3.4559 1.3295 2.1993 3.3565 4.4155 2.4233 2.4312 2.4982 1.6144 2.1968 1.8533 1.7293 1.1774 1.8824 1.3211 1.2652 2.5024 1.6899 1.3095 1.5247 1.1549 1.0694 1.4843 1.4079 1.4422 1.3771 1.4060 3.2690 1.2163 1.2354 4.7059 1.1050 1.1203 1.0761 1.0662 1.0429 1.0653 1.0543 1.3230 1.1384 1.3238 1.8143 3.1239 5.3765 9.4943 5.9312 4.5571 1.0585 1.0363 1.0363 1.0619 1.0660 1.0605 1.0991 1.0580 1.0985 1.1025 1.1003 1.1008 1.0998 1.0980 1.0992 1.1082 1.0897 1.0946 1.0903 1.0956 1.0761 1.0771 0.0004 0.0001 0.0024 0.0046 0.0052 0.0043 0.0084 0.0141 0.0188 0.0143 0.0191 0.0444 0.0525 0.0789 0.1071 0.0344 0.0377 0.1503 0.1799 0.1596 0.1994 0.3098 0.1865 0.1542 0.2907 0.3003 0.4821 0.4414 0.6699 0.4681 0.2574 1.5178 1.3828 1.1740 1.0085 2.7184 0.4775 0.5166 1.5354 0.5846 0.5271 1.7013 0.5907 0.9997 0.6815 0.8510 0.9785 2.1991 0.6312 1.3377 0.7642 2.0485 0.7918 1.3510 2.0994 2.9250 1.6569 1.7106 1.8314 1.1938 1.6315 1.4022 1.3794 0.9700 1.6187 1.1716 1.1628 2.3152 1.6087 1.2498 1.4808 1.1304 1.0506 1.4940 1.4919 1.5391 1.4961 1.5523 3.6157 1.3784 1.4041 5.6358 1.3705 1.3911 1.3579 1.3596 1.3367 1.3701 1.3569 1.7117 1.4870 1.7297 2.3934 4.2029 7.9438 14.5597 9.2136 7.3180 5.4897 5.3891 5.4030 5.5833 5.6140 5.5937 5.8763 5.6755 5.9825 6.0531 6.1041 6.1229 6.1272 6.1182 6.1440 6.2619 6.2117 6.4417 6.4581 6.5992 7.8593 8.0162 0.1151 0.1313 4.4672 0.0359 6.2838 0.7093 3.2252 0.8030 4.9936 1.6210 1.6832 0.6033 0.1578 0.8103 0.7943 0.8658 0.3624 10.4400 2.6615 5.8520 6.6246 5.5154 29.5929 19.3071 13.4839 0.0074 3.0496 1.0137 14.9918 37.2064 134.1949 1.5352 0.8891 36.0536 7.8403 7.4912 11.9890 1.1337 15.0476 22.6398 1.3174 0.9571 29.9931 8.6802 50.6168 4.6266 16.4165 10.0913 0.3785 15.6219 0.1661 47.8985 1.3199 17.9880 2.8334 421.1383 7.9111 3.2253 11.2265 11.0939 3.7663 0.9068 62.3466 212.5020 361.4854 10.2494 102.1749 266.4531 154.4673 61.2097 24.1164 0.3373 4.0716 69.8300 7.6042 11.2660 11.1849 3.0683 119.2941 10.2484 24.3786 16.6960 47.7167 24.8510 8.1513 0.0654 12.7563 3.3114 17.6956 126.7520 17.4647 21.6668 641.5710 389.9657 7.9957 279.9189 100.8678 194.0258 34.7287 33.1077 34.2782 29.8053 54.0859 18.7042 10.6225 60.7494 3.6011 4.1779 95.2450 60.5293 56.4784 36.2060 19.6091 38.2777 21.8618 5.2561 1.4176 4.7627 5.3250 26.2598 8 8 8 7 7 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 1 1 1 1 1 1 1 1 -0.03 -0.03 0.03 -0.01 -0.01 -0.03 -0.02 -0.03 -0.08 -0.01 -0.04 -0.06 -0.01 -0.03 -0.06 -0.02 0.03 0.05 -0.03 0.03 0.05 -0.03 -0.02 0.03 -0.01 -0.04 -0.06 0.11 0.11 0.04 -0.03 0.09 0.06 -0.01 -0.02 -0.02 -0.01 -0.03 -0.05 -0.02 -0.02 -0.01 0.00 -0.02 -0.05 -0.02 -0.03 -0.01 0.00 -0.02 -0.06 -0.02 -0.03 -0.02 0.15 0.11 0.27 -0.01 -0.03 -0.06 -0.03 0.04 0.08 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