Gaussian 09 GINC-KIMIK2033 CBGUSER 000165890 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.16409999999985 0 1 AuxInfo=1/0/N:20,18,19,10,16,17,8,11,14,9,12,13,15,6,7,5,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s6s9;s2s4;s13;s3s5s7;s14;s14;s16;s17;s18s19;s8;s8;s9;s10;s10;s11;s11;s4;s5;s6;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6118.inp" -scrdir="/scratch/" chk=000165890.chk nprocshared=4 mem=7GB #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 000165890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 13 14 14 16 16 17 17 18 18 19 19 20 12 13 15 9 13 28 11 15 29 12 30 31 15 37 38 9 10 21 22 12 23 11 24 25 26 27 14 16 17 18 32 19 33 20 34 20 35 36 1.2289 1.2282 1.2297 1.4399 1.3887 1.0145 1.4373 1.3924 1.0155 1.3786 1.0147 1.0146 1.3834 1.0144 1.0144 1.5337 1.5363 1.0974 1.0967 1.5229 1.0979 1.5265 1.0956 1.0967 1.0955 1.0952 1.4856 1.3795 1.3794 1.3949 1.0859 1.3949 1.0849 1.3948 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 11 11 15 12 12 30 15 15 37 9 9 9 10 10 21 4 4 4 8 8 12 8 8 8 11 11 24 5 5 5 10 10 26 1 1 6 2 2 4 13 13 16 3 3 5 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 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 20 20 20 13 28 28 15 29 29 30 31 31 37 38 38 10 21 22 21 22 22 8 12 23 12 23 23 11 24 25 24 25 25 10 26 27 26 27 27 6 9 9 4 14 14 16 17 17 5 7 7 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 122.6012 116.7454 120.4247 123.6437 118.1734 118.1825 120.7317 122.7845 116.4492 121.184 121.6802 117.1357 114.0507 108.3179 109.9306 109.3129 108.7291 106.2067 112.2344 108.7308 107.7957 112.8696 108.0945 106.8537 112.3163 110.2136 109.4769 108.3313 109.2255 107.1329 112.597 109.0445 107.2963 109.5707 110.3413 107.8551 123.3526 123.6699 112.96 124.713 119.245 116.0324 118.8615 118.8782 122.2602 124.9769 122.8197 112.2034 118.8726 122.0461 119.0805 118.8639 123.4221 117.6776 119.9995 120.0078 119.9927 120.004 120.0366 119.9575 119.9996 120.0061 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 28 28 28 9 9 28 28 15 15 15 29 29 29 11 11 29 29 30 30 31 31 37 37 38 38 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 4 4 8 8 23 23 8 8 8 24 24 24 25 25 25 2 2 4 4 13 13 17 17 13 13 16 16 14 14 32 32 14 14 33 33 16 16 34 34 17 17 35 35 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 12 23 8 12 23 2 14 2 14 10 26 27 10 26 27 3 7 3 7 1 9 1 9 3 5 3 5 4 12 23 4 12 23 4 12 23 11 24 25 11 24 25 11 24 25 1 6 1 6 1 6 5 26 27 5 26 27 5 26 27 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 88.7011 -145.7113 -30.2204 -85.8186 39.769 155.2598 0.0115 -178.8429 174.3353 -4.5191 89.9986 -31.8382 -148.4037 -89.7728 148.3903 31.8248 -0.0063 -179.9824 179.7651 -0.211 0.5688 179.0973 178.3531 -3.1184 -0.0052 179.9714 -179.9133 0.0634 64.8322 -58.4622 -176.4221 -57.1227 179.583 61.623 -172.7665 63.9391 -54.0208 178.4393 57.5475 -60.046 -60.1552 178.9531 61.3595 55.3822 -65.5095 176.8969 -5.6216 175.8553 119.5949 -58.9282 -121.7204 59.7566 58.9425 -179.5194 -60.9089 -179.0888 -57.5506 61.0599 -62.7158 58.8223 177.4328 -25.8891 154.0839 153.0317 -26.9953 179.984 -0.3409 0.012 179.6871 -179.9787 -2.2256 -0.0067 177.7464 -0.0083 179.9347 -179.6931 0.2498 -0.0024 179.5041 -177.8847 1.6218 -0.0005 -179.8934 -179.9434 0.1636 0.0058 179.8988 -179.5011 0.3919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10651 LenP2D= 33679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00159 0.00377 0.00503 0.00693 0.00881 0.01131 0.01516 0.01587 0.01870 0.01908 0.01954 0.01987 0.02066 0.02156 0.02157 0.02158 0.02167 0.02195 0.02209 0.02281 0.02422 0.02500 0.03038 0.03566 0.03763 0.04401 0.04765 0.04798 0.05032 0.05202 0.05429 0.05508 0.05801 0.06719 0.08242 0.08586 0.09027 0.09564 0.12159 0.12734 0.14113 0.14271 0.15841 0.15916 0.15995 0.16001 0.16008 0.16020 0.16044 0.16067 0.16268 0.16734 0.19010 0.20854 0.21154 0.22001 0.22025 0.22632 0.23249 0.24153 0.24435 0.24730 0.25094 0.25241 0.25848 0.26443 0.27290 0.28731 0.29132 0.29948 0.32574 0.33830 0.34041 0.34080 0.34161 0.34217 0.34366 0.34431 0.35177 0.35261 0.35270 0.35285 0.35437 0.36454 0.38656 0.40126 0.40508 0.42598 0.43432 0.45162 0.45207 0.45250 0.45267 0.45410 0.45675 0.46401 0.46932 0.47223 0.47680 0.48740 0.49282 0.50247 0.52357 0.74425 0.84667 0.91483 0.93160 RFO step: Lambda=-1.65605122D-08. 1 2 0.00108920 0.00000057 0.00000034 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.40061 2.42807 2.40445 2.77482 2.59342 1.94729 2.77027 2.63446 1.93863 2.59712 1.92721 1.92406 2.64014 1.91952 1.92695 2.94744 2.93658 2.08454 2.09482 2.93257 2.10109 2.93054 2.09210 2.09036 2.08656 2.09790 2.84708 2.68073 2.68280 2.66482 2.06991 2.66767 2.07202 2.67445 2.07012 2.67248 2.06967 2.07032 2.19001 1.97062 2.12027 2.12143 2.07051 2.06973 2.06799 2.13467 2.08021 2.04154 2.13914 2.09146 2.01247 1.84277 1.89782 1.92881 1.92713 1.84593 1.99036 1.83387 1.90674 1.98099 1.86880 1.88001 1.95465 1.92777 1.92115 1.90784 1.88291 1.86691 1.94614 1.85919 1.92804 1.93580 1.91556 1.87732 2.13505 2.11974 2.02822 2.14149 2.11285 2.02883 2.05213 2.14781 2.08302 2.15833 2.13523 1.98959 2.10148 2.06559 2.11610 2.09729 2.10955 2.07563 2.09521 2.09283 2.09515 2.09817 2.08951 2.09546 2.09108 2.09719 2.09489 0.97275 -3.13027 -1.11736 -2.24082 -0.06065 1.95226 -0.01931 3.11655 -3.08314 0.05272 2.05139 -0.06284 -2.09670 -0.86563 -2.97987 1.26946 0.16098 -2.98826 3.07810 -0.07113 -0.00645 -3.12790 -3.12068 0.04106 -0.00883 3.14029 -2.99079 0.15833 0.93689 -1.16268 3.04824 -1.19755 2.98607 0.91380 3.11157 1.01200 -1.06026 -2.41093 1.74134 -0.31633 -0.32326 -2.45417 1.77135 1.71293 -0.41798 -2.47565 -0.00538 3.11626 2.18066 -0.98089 -2.03672 1.08492 1.14111 -3.07310 -1.00114 -2.99982 -0.93085 1.14111 -0.97570 1.09328 -3.11795 0.40272 -2.71575 -2.73325 0.43147 -3.13641 0.01113 -0.01705 3.13049 3.12745 0.02713 0.00938 -3.09095 0.01129 -3.12982 -3.13643 0.00565 0.00404 -3.12693 3.10516 -0.02580 0.00225 3.13574 -3.13982 -0.00633 -0.00990 3.13978 3.12103 -0.01248 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00027 0.00028 0.00029 0.00031 -0.00013 -0.00033 -0.00014 -0.00034 -0.00009 -0.00012 0.00010 0.00007 0.00012 0.00005 -0.00008 -0.00016 -0.00005 -0.00005 -0.00002 -0.00001 0.00002 -0.00002 0.00009 0.00005 -0.00001 0.00004 -0.00002 0.00004 0.00003 -0.00002 0.00007 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00007 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00008 -0.00005 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00008 -0.00002 0.00015 0.00000 -0.00002 0.00002 0.00008 0.00016 0.00000 0.00001 -0.00006 0.00003 -0.00004 0.00006 -0.00001 -0.00009 0.00008 -0.00004 0.00018 -0.00007 -0.00007 -0.00010 0.00004 0.00001 0.00010 -0.00008 0.00003 -0.00012 -0.00001 0.00003 0.00009 0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00007 -0.00002 0.00001 -0.00006 0.00005 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00018 0.00012 -0.00047 -0.00024 -0.00029 -0.00026 -0.00029 0.00018 0.00016 0.00088 0.00085 0.00082 0.00064 0.00061 0.00058 -0.00042 -0.00033 -0.00020 -0.00011 0.00010 0.00016 0.00034 0.00039 0.00028 0.00019 -0.00140 -0.00149 0.00004 -0.00014 -0.00011 0.00012 -0.00006 -0.00003 0.00015 -0.00003 0.00000 -0.00043 -0.00052 -0.00058 -0.00052 -0.00061 -0.00067 -0.00052 -0.00061 -0.00068 0.00086 0.00080 0.00092 0.00086 0.00089 0.00083 0.00070 0.00067 0.00074 0.00075 0.00072 0.00080 0.00080 0.00076 0.00084 -0.00046 -0.00058 -0.00043 -0.00055 -0.00005 -0.00009 0.00006 0.00002 0.00008 0.00008 -0.00004 -0.00004 -0.00005 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00002 0.00000 0.00005 0.00002 2.40063 2.42808 2.40446 2.77488 2.59340 1.94728 2.77034 2.63446 1.93866 2.59712 1.92721 1.92406 2.64010 1.91951 1.92692 2.94737 2.93653 2.08455 2.09484 2.93256 2.10111 2.93053 2.09209 2.09038 2.08656 2.09790 2.84712 2.68072 2.68284 2.66484 2.06991 2.66766 2.07203 2.67444 2.07012 2.67250 2.06968 2.07032 2.18998 1.97065 2.12024 2.12134 2.07049 2.06988 2.06799 2.13465 2.08023 2.04162 2.13930 2.09146 2.01248 1.84272 1.89785 1.92877 1.92718 1.84592 1.99027 1.83395 1.90670 1.98117 1.86873 1.87994 1.95455 1.92781 1.92116 1.90794 1.88283 1.86693 1.94602 1.85918 1.92806 1.93589 1.91556 1.87734 2.13502 2.11979 2.02820 2.14146 2.11285 2.02887 2.05208 2.14788 2.08300 2.15834 2.13517 1.98965 2.10150 2.06556 2.11612 2.09729 2.10957 2.07561 2.09520 2.09283 2.09515 2.09818 2.08952 2.09544 2.09108 2.09720 2.09488 0.97270 -3.13009 -1.11724 -2.24129 -0.06089 1.95196 -0.01957 3.11627 -3.08296 0.05288 2.05228 -0.06200 -2.09588 -0.86499 -2.97927 1.27003 0.16055 -2.98859 3.07790 -0.07124 -0.00635 -3.12774 -3.12034 0.04145 -0.00855 3.14047 -2.99219 0.15684 0.93693 -1.16282 3.04813 -1.19742 2.98601 0.91377 3.11172 1.01197 -1.06026 -2.41136 1.74083 -0.31691 -0.32378 -2.45478 1.77067 1.71241 -0.41859 -2.47633 -0.00452 3.11706 2.18158 -0.98003 -2.03583 1.08576 1.14180 -3.07244 -1.00040 -2.99907 -0.93013 1.14191 -0.97490 1.09404 -3.11710 0.40226 -2.71633 -2.73368 0.43092 -3.13646 0.01104 -0.01699 3.13051 3.12753 0.02721 0.00934 -3.09099 0.01125 -3.12986 -3.13642 0.00565 0.00403 -3.12696 3.10516 -0.02583 0.00225 3.13577 -3.13983 -0.00631 -0.00988 3.13978 3.12108 -0.01245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.005552 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.774390e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 13 14 14 16 16 17 17 18 18 19 19 20 12 13 15 9 13 28 11 15 29 12 30 31 15 37 38 9 10 21 22 12 23 11 24 25 26 27 14 16 17 18 32 19 33 20 34 20 35 36 1.2704 1.2849 1.2724 1.4684 1.3724 1.0305 1.466 1.3941 1.0259 1.3743 1.0198 1.0182 1.3971 1.0158 1.0197 1.5597 1.554 1.1031 1.1085 1.5518 1.1118 1.5508 1.1071 1.1062 1.1042 1.1102 1.5066 1.4186 1.4197 1.4102 1.0953 1.4117 1.0965 1.4153 1.0955 1.4142 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 11 11 15 12 12 30 15 15 37 9 9 9 10 10 21 4 4 4 8 8 12 8 8 8 11 11 24 5 5 5 10 10 26 1 1 6 2 2 4 13 13 16 3 3 5 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 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 20 20 20 13 28 28 15 29 29 30 31 31 37 38 38 10 21 22 21 22 22 8 12 23 12 23 23 11 24 25 24 25 25 10 26 27 26 27 27 6 9 9 4 14 14 16 17 17 5 7 7 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 125.4783 112.9084 121.4827 121.5489 118.6314 118.5869 118.4872 122.3073 119.1873 116.9718 122.5638 119.8316 115.306 105.5832 108.7371 110.5127 110.4162 105.7641 114.039 105.073 109.248 113.5026 107.0746 107.7166 111.9932 110.453 110.0739 109.3113 107.8827 106.9658 111.5058 106.524 110.4683 110.9131 109.7536 107.5626 122.3294 121.452 116.2083 122.6985 121.0575 116.2432 117.5781 123.0606 119.3483 123.6634 122.3399 113.9952 120.4057 118.3498 121.2436 120.1657 120.8682 118.9247 120.0466 119.9103 120.0431 120.2161 119.7201 120.061 119.8102 120.1599 120.0283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 28 28 28 9 9 28 28 15 15 15 29 29 29 11 11 29 29 30 30 31 31 37 37 38 38 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 4 4 8 8 23 23 8 8 8 24 24 24 25 25 25 2 2 4 4 13 13 17 17 13 13 16 16 14 14 32 32 14 14 33 33 16 16 34 34 17 17 35 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 12 23 8 12 23 2 14 2 14 10 26 27 10 26 27 3 7 3 7 1 9 1 9 3 5 3 5 4 12 23 4 12 23 4 12 23 11 24 25 11 24 25 11 24 25 1 6 1 6 1 6 5 26 27 5 26 27 5 26 27 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 55.7347 -179.3511 -64.0199 -128.3894 -3.4752 111.856 -1.1061 178.5654 -176.6509 3.0207 117.5362 -3.6007 -120.1322 -49.5971 -170.734 72.7345 9.2233 -171.2144 176.3621 -4.0756 -0.3697 -179.2155 -178.8018 2.3524 -0.5061 179.9251 -171.3598 9.0715 53.6798 -66.6167 174.6515 -68.6145 171.089 52.3572 178.2798 57.9833 -60.7485 -138.1363 99.7716 -18.1242 -18.5212 -140.6134 101.4909 98.1437 -23.9484 -141.8442 -0.308 178.5487 124.9426 -56.2007 -116.6953 62.1614 65.3806 -176.0759 -57.3612 -171.8771 -53.3337 65.381 -55.9034 62.6401 -178.6452 23.074 -155.6011 -156.6034 24.7215 -179.7033 0.6378 -0.9772 179.3639 179.1899 1.5544 0.5372 -177.0984 0.6471 -179.3254 -179.7039 0.3235 0.2313 -179.1596 177.9125 -1.4784 0.1288 179.6648 -179.8987 -0.3627 -0.5672 179.8962 178.8217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.16409999999985 AuxInfo=1/0/N:20,18,19,10,16,17,8,11,14,9,12,13,15,6,7,5,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s6s9;s2s4;s13;s3s5s7;s14;s14;s16;s17;s18s19;s8;s8;s9;s10;s10;s11;s11;s4;s5;s6;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766223 0.000000 6.867689 6.355136 0.000000 2.690763 2.319356 5.507517 0.000000 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5.685086 2.513760 6.596077 5.933431 7.588637 7.015616 7.778028 3.671137 4.061332 5.583537 2.491833 2.528503 0.000000 6.025018 4.410925 3.598982 4.800260 2.125961 5.476488 4.381843 2.798864 4.295719 2.191136 1.110160 5.198231 4.856126 5.986077 3.226265 6.794411 6.575815 7.988660 7.800074 8.439421 2.659051 3.032504 4.874844 2.554893 3.087446 1.786443 0.000000 2.032390 3.259237 6.013640 1.030459 4.626243 3.712140 5.475795 3.299024 2.096650 3.601580 4.745215 2.339588 2.102939 2.620324 5.266524 3.967064 2.609193 4.943116 3.940363 4.934914 3.759038 4.145019 2.782882 4.238544 2.910469 5.334414 5.538302 0.000000 5.577574 2.106871 3.247550 3.391728 1.025878 5.754673 2.482867 2.787950 3.590651 2.754863 2.154700 4.950470 2.777456 3.747140 2.089159 4.293833 4.651398 5.511956 5.790940 6.162741 2.096380 3.674115 4.036035 3.806688 2.962832 2.995469 2.615176 4.266969 0.000000 2.546295 6.344232 8.447870 4.462403 6.857892 1.019837 8.704568 4.013565 3.423513 4.540419 6.044932 2.065401 5.790261 6.839334 7.949786 8.113545 6.866764 9.216470 8.144023 9.232578 4.997350 3.666709 3.718087 4.177104 4.642147 6.601811 6.289556 4.313891 6.692496 0.000000 3.238642 5.394529 7.769161 4.052469 5.886021 1.018168 7.888750 2.845184 2.657979 3.773503 5.103316 2.102667 5.180987 6.488578 7.140172 7.634821 6.856587 8.891999 8.236042 9.159595 3.679461 2.201829 2.718530 3.567895 4.226294 5.853867 5.123872 4.322584 5.619697 1.757693 0.000000 6.444298 2.533452 6.076761 3.966426 4.849271 7.486573 4.010136 5.546362 5.059840 6.002697 6.048476 6.308011 2.662281 2.165148 4.938490 1.095349 3.433212 2.188760 3.919514 3.448461 4.962358 6.518801 5.056192 7.081792 5.608395 6.728748 6.665939 4.465555 4.083880 8.340182 7.649596 0.000000 3.632334 4.042301 5.474509 2.682980 4.875710 5.609127 4.937574 4.793921 4.004734 4.519913 5.271886 4.258057 2.822659 2.194318 4.942240 3.450842 1.096466 3.924060 2.166176 3.435213 5.109746 5.788944 4.763834 5.199155 3.507855 5.536827 6.285601 2.103852 4.746101 6.093684 6.262108 4.346098 0.000000 7.959122 4.925332 7.228605 5.821560 6.706338 9.453418 5.202338 7.756208 7.150039 7.940323 7.952006 8.154957 4.676523 3.445896 6.347930 2.174668 3.923716 1.095460 3.441477 2.180681 7.307253 8.795674 7.278826 8.977241 7.306408 8.400609 8.723227 5.962375 6.170211 10.191036 9.785738 2.524580 5.019489 0.000000 5.884254 5.821008 6.712792 5.004084 6.700205 8.013400 5.932478 7.203837 6.413034 6.855991 7.349768 6.662094 4.742789 3.444466 6.331374 3.919498 2.173781 3.441471 1.095223 2.179737 7.376499 8.234721 7.046054 7.548048 5.819785 7.453244 8.406512 4.444509 6.601340 8.416892 8.708316 5.014561 2.485097 4.347975 0.000000 7.733791 6.164865 7.505024 6.205895 7.461105 9.662445 6.054450 8.407777 7.670958 8.276011 8.481266 8.290162 5.437641 3.932358 6.939699 3.440659 3.441850 2.182020 2.179668 1.095564 8.263001 9.485674 8.061561 9.161877 7.385484 8.699486 9.444389 5.950620 7.178679 10.217265 10.214769 4.357613 4.335895 2.514137 2.511114 0.000000 7.852844 4.451822 2.544134 5.685024 3.259893 8.737632 1.015765 6.050980 6.531885 5.448284 4.541339 7.682153 4.691915 4.442285 2.066631 4.370882 4.899118 4.786248 5.264388 5.219449 5.555895 7.028539 7.107466 6.369140 5.112455 4.534766 5.231755 6.179762 3.494705 9.559853 8.827387 4.469235 5.333923 5.177319 5.931422 5.869574 0.000000 6.868744 2.796582 3.258832 4.438268 2.552149 7.595940 1.019700 4.866288 5.230515 4.681912 4.001997 6.552395 3.292212 3.343441 2.127265 3.245960 4.238645 4.091904 4.910198 4.854370 4.211807 5.852213 5.629671 5.738585 4.460977 4.421479 4.612817 5.109387 2.262288 8.492557 7.619140 3.077943 4.756359 4.536387 5.792588 5.714897 1.761268 0.000000 0.3660219 0.2646790 0.1800765 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= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10942 LenP2D= 34980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -949.220472113834 -949.056711817454 0.163760296380 -949.562225646113 -0.505513828659 -949.641271180966 -0.079045534853 -949.698931297496 -0.057660116530 -949.710706009211 -0.011774711715 -949.711446454759 -0.000740445548 -949.711507400433 -0.000060945674 -949.711518917491 -0.000011517057 -949.711335095144 0.000183822347 -949.711334802530 0.000000292614 -949.711335577659 -0.000000775129 -949.711336008698 -0.000000431039 -949.711336047110 -0.000000038413 -949.711336050088 -0.000000002978 -949.711336050415 -0.000000000327 -949.711336050488 -0.000000000073 -949.711336050491 -0.000000000002 -949.711336050 18 9.464562902201e+02 -5.275396346127e+03 1.850864070096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51528612e+00 4.05996382e-01 -1.25411585e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 7 7 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 0.026480833 0.010216464 0.041415039 -0.019160078 0.004280828 -0.063140926 0.009706381 -0.005637734 0.050565634 0.005993639 -0.008911040 -0.003802925 -0.003408309 -0.011120040 -0.010675776 -0.006783014 0.007928102 -0.002659565 -0.000007959 -0.011353168 -0.016691393 -0.007197863 -0.005105516 0.003428023 0.004282828 0.001520470 -0.008653882 0.004816234 0.004925923 -0.001569225 -0.000107018 0.004062519 0.006248059 -0.027822965 -0.004587786 -0.029615095 0.004995940 -0.000716099 0.045400767 -0.028787967 0.020158186 -0.003568774 -0.007401853 0.007557222 -0.035525124 0.010192775 -0.020393359 -0.011585575 0.014798669 0.003944750 0.023976143 0.004118176 -0.009311574 -0.006144421 0.005569078 0.004345080 0.011606121 0.010178599 -0.005950617 0.006711348 0.003153883 -0.003463689 -0.003283727 -0.006389399 0.005119073 -0.004514644 0.002817222 -0.000784231 -0.007573271 -0.000929396 0.006955590 0.005053949 0.003137006 -0.004308763 0.003247204 -0.001451501 -0.002620047 0.005222206 -0.006335053 0.006575887 -0.000688987 0.002668524 0.002221533 0.005112995 -0.000760240 0.001344659 -0.002919371 0.002229887 0.003383340 0.005043390 -0.000085916 -0.002960639 -0.003233293 -0.005098043 0.003028676 -0.005077689 -0.004386229 0.006430026 -0.000025621 0.002547549 -0.005384106 -0.002676606 0.002615294 0.002100208 0.005590004 0.005082307 -0.003151087 0.003013047 0.001017522 0.000648518 0.005586200 -0.000289543 -0.000987556 -0.003594238 0.063140926 0.013229229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.737914160764 -949.737926532709 -0.000012371945 -949.737926486940 0.000000045769 -949.737926589526 -0.000000102586 -949.737926597330 -0.000000007803 -949.737926601928 -0.000000004598 -949.737926602042 -0.000000000114 -949.737926602110 -0.000000000068 -949.737926602100 0.000000000010 -949.737926602 9 9.451633390519e+02 -5.371277606618e+03 1.899454716010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13252 0.85920 0.97180 0.86228 1.06865 1.25259 1.05764 0.32226 0.45326 0.29837 1.13247 0.85925 0.96168 0.88369 1.14280 1.21190 1.03270 0.38457 0.42858 0.30499 1.13250 0.85926 0.96911 0.84876 1.15045 1.20379 1.03364 0.40083 0.42995 0.29533 1.15914 0.83110 0.82056 0.74457 1.03816 1.00715 1.07284 0.28678 0.15971 0.30859 1.15910 0.83129 0.81935 0.69301 1.08116 0.99657 1.05065 0.31458 0.19302 0.25516 1.15911 0.83130 0.82604 0.72538 1.05907 1.01755 1.07046 0.31616 0.26280 0.33227 1.15909 0.83138 0.81970 0.72510 1.04617 1.02957 1.07494 0.32875 0.30293 0.34054 1.17430 0.81419 0.72324 0.64305 0.83936 0.90912 0.90733 0.09108 0.17610 0.15185 1.17434 0.81410 0.73071 0.60290 0.84373 0.83440 0.92307 0.03629 0.08146 0.12309 1.17430 0.81424 0.72436 0.62609 0.91913 0.87223 0.86747 0.15824 0.07011 0.12075 1.17431 0.81429 0.72957 0.64283 0.85729 0.83928 0.93910 0.12354 0.06077 0.21619 1.17458 0.81405 0.79168 0.25643 0.78877 0.85730 0.81827 0.07232 0.12767 0.10425 1.17453 0.81401 0.78957 0.26420 0.84714 0.83495 0.80725 0.10494 0.09155 0.09926 1.17436 0.81389 0.75336 0.47153 0.85019 0.84726 0.90755 0.03443 0.07674 -0.20955 1.17454 0.81456 0.79546 0.12428 0.81631 0.83479 0.82916 0.11167 0.14376 0.09040 1.17440 0.81401 0.75422 0.56177 0.85616 0.81532 0.93539 0.10530 0.14887 0.20156 1.17439 0.81402 0.75202 0.56590 0.86365 0.83883 0.90791 0.15640 0.20843 0.07120 1.17441 0.81415 0.75576 0.52741 0.86067 0.83792 0.90679 0.11426 0.19924 0.03507 1.17442 0.81413 0.75613 0.52586 0.85116 0.82529 0.92757 0.09192 0.11384 0.15551 1.17444 0.81416 0.75888 0.52657 0.86669 0.82851 0.90045 0.18025 0.16281 0.01169 0.51150 0.23213 0.51598 0.29188 0.50929 0.21862 0.51362 0.28064 0.51073 0.26783 0.50649 0.23077 0.51526 0.27672 0.47631 0.15712 0.48676 0.17654 0.48570 0.16702 0.49113 0.18276 0.51096 0.21763 0.51545 0.25150 0.51540 0.25128 0.51511 0.25098 0.51519 0.25026 0.49046 0.18195 0.48985 0.18262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N N N 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 -0.278579 -0.342638 -0.323612 -0.428594 -0.393897 -0.600148 -0.658165 -0.429636 -0.164087 -0.346923 -0.397178 0.194666 0.172608 0.280241 0.265085 -0.366998 -0.352751 -0.225682 -0.235819 -0.224440 0.256366 0.192135 0.272089 0.205742 0.221439 0.262743 0.208017 0.366566 0.336700 0.347274 0.326114 0.271412 0.233054 0.233315 0.233911 0.234544 0.327587 0.327538 0.00000 6.15284390e-01 2.18246193e+00 -9.85918160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5639 5.5473 -2.5060 6.2847 -112.1780 -105.7607 -123.2970 -37.1734 9.8489 1.4429 1.5672 7.9845 -9.5517 -37.1734 9.8489 1.4429 90.4970 133.3696 5.0124 12.7429 57.1494 -10.1999 43.0791 17.0757 -53.7929 -15.7621 -3655.2838 -3035.1117 -743.0767 29.4149 73.1466 -175.9598 67.5468 -0.5100 34.3089 -1160.6240 -720.6447 -783.4567 46.4469 45.5546 51.0577 0 -949.7379266 3.464E-9 8.35E-6 1.1651947,5.9362883,-7.1014831,-27.6375046,7.3224345,1.0727502 C01 [X(C13H18N4O3)] 0.6152844 2.1824619 -0.9859182 @ 0.000000185 0.000004235 0.000002306 -0.000009186 0.000002876 -0.000020753 -0.000006198 -0.000007227 0.000016293 -0.000007608 -0.000011383 0.000004952 0.000017966 -0.000007255 -0.000002589 -0.000002081 0.000011029 0.000000141 0.000001121 0.000018503 0.000016218 0.000016483 -0.000010970 0.000003715 -0.000030456 0.000004068 0.000009462 0.000003698 0.000015564 -0.000002459 -0.000018370 0.000001475 0.000011018 0.000020595 -0.000005698 0.000003132 -0.000004702 0.000018191 0.000001059 -0.000005324 -0.000001671 0.000005605 0.000000965 0.000004371 -0.000021505 0.000005876 -0.000002974 -0.000010263 0.000014095 -0.000006497 -0.000000690 0.000002409 -0.000002513 -0.000001871 -0.000004731 0.000001394 -0.000002692 0.000003416 -0.000009166 -0.000011390 0.000003363 -0.000002657 0.000004091 -0.000007704 0.000010067 0.000001209 0.000000896 0.000000719 -0.000006865 0.000005284 0.000003465 0.000009072 0.000007802 -0.000008119 0.000001203 -0.000000337 -0.000001393 0.000002403 0.000003826 0.000007219 0.000000122 0.000004244 -0.000011049 -0.000006126 -0.000003116 0.000010202 0.000002823 0.000005635 0.000000904 0.000003989 -0.000001914 -0.000003772 0.000006510 -0.000007928 0.000002954 0.000000388 0.000002127 -0.000002423 0.000006225 -0.000003561 -0.000003333 -0.000007503 0.000004512 -0.000002381 -0.000003898 0.000001255 -0.000003441 -0.000005632 -0.000002144 -0.000003469 -0.000006083 -0.000010396 -0.000009847 -0.000001619 260.16409999999985 AuxInfo=1/0/N:20,18,19,10,16,17,8,11,14,9,12,13,15,6,7,5,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s6s9;s2s4;s13;s3s5s7;s14;s14;s16;s17;s18s19;s8;s8;s9;s10;s10;s11;s11;s4;s5;s6;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000165890 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.16409999999985 0 1 AuxInfo=1/0/N:20,18,19,10,16,17,8,11,14,9,12,13,15,6,7,5,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s6s9;s2s4;s13;s3s5s7;s14;s14;s16;s17;s18s19;s8;s8;s9;s10;s10;s11;s11;s4;s5;s6;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7511.inp" -scrdir="/scratch/" chk=000165890-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 000165890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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| 0.000207 0.000053 0.078785 0.028064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.662328e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1576.9216542670 236 552 236 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:20,18,19,10,16,17,8,11,14,9,12,13,15,6,7,5,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s6s9;s2s4;s13;s3s5s7;s14;s14;s16;s17;s18s19;s8;s8;s9;s10;s10;s11;s11;s4;s5;s6;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.910558 0.000000 7.151135 4.984508 0.000000 2.617968 2.332275 5.558160 0.000000 5.781010 3.032962 2.351377 3.881858 0.000000 2.317312 5.396819 7.719725 3.671657 5.985863 0.000000 7.112547 3.556815 2.339384 4.878918 2.340833 7.848714 0.000000 3.611472 3.079258 5.128843 2.540622 3.070618 3.055638 5.088958 0.000000 2.465624 2.921055 6.004944 1.468374 4.056306 2.486127 5.621594 1.559720 0.000000 3.896079 3.744675 4.018127 3.082957 2.494149 3.776476 4.593831 1.553970 2.630519 0.000000 5.383031 3.923169 2.878684 4.096755 1.465964 5.252251 3.713546 2.573848 3.863139 1.550775 0.000000 1.270350 4.394012 6.894939 2.397812 5.224867 1.374334 6.836190 2.602204 1.551848 3.239383 4.736484 0.000000 3.966918 1.284878 5.099336 1.372378 3.446612 4.943259 3.905696 3.145940 2.525613 3.614994 4.145952 3.736850 0.000000 4.650962 2.432724 5.338559 2.445780 4.260046 6.103561 3.929239 4.551688 3.852703 4.726032 5.136161 4.785773 1.506610 0.000000 6.596939 3.780184 1.272382 4.674811 1.394097 7.132240 1.397102 4.360959 5.162002 3.566117 2.496236 6.249167 4.045915 4.397161 0.000000 5.993394 2.869410 5.883900 3.689338 4.908720 7.335159 4.010486 5.596533 4.989020 5.864649 6.030054 6.059493 2.502232 1.418583 4.868739 0.000000 4.436208 3.698562 5.546971 2.934321 4.916937 6.290746 4.562558 5.166611 4.385908 5.042754 5.594307 4.920063 2.572744 1.419679 4.873250 2.449896 0.000000 6.933137 4.267525 6.568017 4.872509 6.005251 8.507726 4.712765 6.908172 6.255564 7.031801 7.156319 7.183868 3.810322 2.454760 5.706633 1.410163 2.828258 0.000000 5.645392 4.862586 6.260572 4.330495 6.007162 7.628724 5.183202 6.564432 5.787723 6.360623 6.789384 6.255795 3.856671 2.454068 5.703742 2.824388 1.411670 2.448049 0.000000 6.787741 5.094678 6.743041 5.132646 6.489064 8.638791 5.257019 7.325475 6.593898 7.247734 7.492426 7.270332 4.342188 2.836794 6.084587 2.447463 2.449949 1.415258 1.414215 0.000000 4.481225 2.430109 4.942102 2.812707 2.649482 4.001105 4.550452 1.103094 2.138676 2.198405 2.583512 3.502454 2.935184 4.386437 3.993515 5.201193 5.259657 6.566484 6.611932 7.176885 0.000000 4.001623 4.019310 5.932357 3.469102 3.903786 2.740344 6.055934 1.108528 2.184573 2.201246 3.150831 2.822720 4.173895 5.610545 5.246178 6.633651 6.216288 7.966349 7.622531 8.400865 1.763539 0.000000 3.137744 2.998965 6.808802 2.113937 4.686624 2.767341 6.166436 2.165017 1.111848 3.546993 4.618637 2.166693 2.871835 4.237946 5.850887 5.167943 4.977822 6.482542 6.334497 6.984202 2.375406 2.483751 0.000000 4.012516 4.812429 4.636112 3.886668 3.434660 3.580241 5.565433 2.200639 3.218687 1.107091 2.183135 3.369709 4.618983 5.700949 4.420362 6.902944 5.867032 8.037485 7.165993 8.155220 3.035889 2.367050 4.125147 0.000000 3.417877 3.655095 3.851866 2.615711 2.693171 3.964695 4.352398 2.195094 2.654220 1.106170 2.163798 3.113632 3.186246 4.039754 3.446494 5.283578 4.121915 6.334215 5.401366 6.386951 2.820955 3.039777 3.712847 1.778753 0.000000 5.890175 4.816524 2.366156 4.836263 2.070980 5.916812 3.890694 3.534169 4.727533 2.201472 1.104158 5.403469 4.902898 5.685086 2.513759 6.596076 5.933431 7.588636 7.015615 7.778028 3.671137 4.061331 5.583536 2.491833 2.528503 0.000000 6.025018 4.410925 3.598982 4.800261 2.125962 5.476489 4.381843 2.798865 4.295719 2.191137 1.110160 5.198232 4.856126 5.986077 3.226264 6.794411 6.575815 7.988660 7.800074 8.439420 2.659051 3.032504 4.874844 2.554893 3.087446 1.786443 0.000000 2.032391 3.259237 6.013640 1.030459 4.626243 3.712140 5.475795 3.299024 2.096651 3.601580 4.745216 2.339589 2.102938 2.620324 5.266524 3.967063 2.609193 4.943115 3.940362 4.934913 3.759039 4.145020 2.782882 4.238545 2.910470 5.334414 5.538302 0.000000 5.577574 2.106871 3.247550 3.391728 1.025878 5.754673 2.482868 2.787950 3.590650 2.754863 2.154700 4.950470 2.777456 3.747140 2.089159 4.293833 4.651398 5.511956 5.790940 6.162741 2.096379 3.674115 4.036035 3.806688 2.962832 2.995469 2.615176 4.266969 0.000000 2.546294 6.344232 8.447870 4.462402 6.857892 1.019837 8.704568 4.013565 3.423513 4.540419 6.044931 2.065400 5.790261 6.839334 7.949785 8.113545 6.866764 9.216469 8.144023 9.232578 4.997350 3.666709 3.718087 4.177104 4.642146 6.601810 6.289556 4.313891 6.692496 0.000000 3.238642 5.394528 7.769161 4.052469 5.886021 1.018168 7.888749 2.845183 2.657979 3.773503 5.103316 2.102666 5.180987 6.488578 7.140171 7.634820 6.856587 8.891998 8.236042 9.159594 3.679461 2.201829 2.718529 3.567895 4.226293 5.853866 5.123872 4.322584 5.619697 1.757694 0.000000 6.444298 2.533453 6.076761 3.966426 4.849271 7.486573 4.010136 5.546362 5.059840 6.002697 6.048476 6.308011 2.662281 2.165147 4.938490 1.095348 3.433212 2.188759 3.919513 3.448460 4.962358 6.518802 5.056192 7.081792 5.608394 6.728748 6.665940 4.465555 4.083881 8.340182 7.649596 0.000000 3.632335 4.042301 5.474509 2.682980 4.875710 5.609127 4.937575 4.793921 4.004733 4.519913 5.271886 4.258058 2.822658 2.194318 4.942240 3.450842 1.096467 3.924059 2.166176 3.435213 5.109746 5.788944 4.763834 5.199155 3.507855 5.536827 6.285601 2.103852 4.746101 6.093683 6.262107 4.346098 0.000000 7.959122 4.925332 7.228605 5.821560 6.706338 9.453418 5.202337 7.756208 7.150039 7.940323 7.952006 8.154957 4.676524 3.445895 6.347930 2.174668 3.923715 1.095461 3.441476 2.180681 7.307253 8.795674 7.278826 8.977241 7.306408 8.400608 8.723227 5.962374 6.170211 10.191036 9.785738 2.524580 5.019489 0.000000 5.884254 5.821008 6.712792 5.004083 6.700204 8.013400 5.932477 7.203836 6.413033 6.855990 7.349768 6.662094 4.742788 3.444466 6.331374 3.919498 2.173780 3.441471 1.095223 2.179737 7.376499 8.234720 7.046054 7.548048 5.819785 7.453244 8.406511 4.444508 6.601340 8.416891 8.708315 5.014561 2.485097 4.347975 0.000000 7.733791 6.164865 7.505023 6.205894 7.461104 9.662445 6.054449 8.407776 7.670958 8.276010 8.481266 8.290162 5.437641 3.932357 6.939698 3.440659 3.441849 2.182020 2.179668 1.095564 8.263000 9.485674 8.061560 9.161877 7.385484 8.699486 9.444389 5.950619 7.178679 10.217264 10.214769 4.357612 4.335895 2.514137 2.511114 0.000000 7.852844 4.451823 2.544134 5.685024 3.259893 8.737633 1.015765 6.050980 6.531885 5.448284 4.541339 7.682153 4.691915 4.442285 2.066632 4.370882 4.899117 4.786248 5.264388 5.219449 5.555895 7.028539 7.107466 6.369140 5.112455 4.534767 5.231755 6.179762 3.494706 9.559853 8.827387 4.469235 5.333923 5.177319 5.931422 5.869573 0.000000 6.868744 2.796582 3.258832 4.438269 2.552149 7.595940 1.019700 4.866289 5.230515 4.681912 4.001997 6.552396 3.292213 3.343441 2.127266 3.245960 4.238644 4.091903 4.910197 4.854370 4.211807 5.852213 5.629671 5.738586 4.460977 4.421479 4.612818 5.109387 2.262288 8.492557 7.619140 3.077943 4.756359 4.536386 5.792587 5.714896 1.761268 0.000000 C13H18N4O3 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 0 260.16409999999985 AuxInfo=1/0/N:20,18,19,10,16,17,8,11,14,9,12,13,15,6,7,5,4,1,2,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s5s10;s1s6s9;s2s4;s13;s3s5s7;s14;s14;s16;s17;s18s19;s8;s8;s9;s10;s10;s11;s11;s4;s5;s6;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3660220 0.2646790 0.1800765 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= 12246 NPrTT= 62602 LenC2= 10942 LenP2D= 34980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -949.275043716518 -949.296458883946 -0.021415167429 -949.320703649707 -0.024244765761 -947.066676964634 2.254026685073 -949.575216438887 -2.508539474253 -949.576649678760 -0.001433239873 -949.656317801953 -0.079668123193 -949.734352994401 -0.078035192448 -949.737086857981 -0.002733863580 -949.737626949194 -0.000540091213 -949.737677175687 -0.000050226493 -949.737686728774 -0.000009553087 -949.737871118478 -0.000184389704 -949.737869364888 0.000001753590 -949.737871864332 -0.000002499444 -949.737871858752 0.000000005581 -949.737871910799 -0.000000052047 -949.737871919521 -0.000000008723 -949.737871920031 -0.000000000510 -949.737871920090 -0.000000000059 -949.737871920111 -0.000000000021 -949.737871920 21 9.451636702829e+02 -5.371278060924e+03 1.899454864454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729672. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.69D+02 9.36D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.63D+01 2.16D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.94D-01 6.42D-02. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.77D-04 1.13D-03. 80 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.99D-08 1.58D-05. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.02D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.59D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 543 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.506 -5.402 138.138 -4.726 13.590 148.828 389.383 -16.015 216.980 -11.508 49.646 329.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3426.500S 2017-09-10T18:10:33.000+02:00 -18.76657 -18.74499 -18.69589 -14.05248 -14.03781 -13.99039 -13.98864 -10.03515 -10.01559 -9.99817 -9.97504 -9.93178 -9.92459 -9.92216 -9.92089 -9.92017 -9.91903 -9.91828 -9.91755 -9.89920 -0.98042 -0.95409 -0.92315 -0.86019 -0.85980 -0.82144 -0.79182 -0.78863 -0.73551 -0.70053 -0.68941 -0.67432 -0.61687 -0.59231 -0.56580 -0.56067 -0.55358 -0.52892 -0.52770 -0.50893 -0.49622 -0.48167 -0.46040 -0.45551 -0.44684 -0.43167 -0.42480 -0.41352 -0.40956 -0.39685 -0.38877 -0.38654 -0.37770 -0.37472 -0.36688 -0.35826 -0.35450 -0.33668 -0.32930 -0.32505 -0.31913 -0.31414 -0.31336 -0.30578 -0.29663 -0.26149 -0.24233 -0.24094 -0.23871 -0.23123 -0.21724 -0.19689 -0.18396 -0.18273 -0.08169 -0.05341 -0.05207 -0.00489 0.02407 0.03813 0.06054 0.07330 0.07450 0.08238 0.08925 0.09523 0.10935 0.11578 0.11669 0.11898 0.12753 0.12973 0.13500 0.14027 0.14199 0.15212 0.15738 0.16232 0.17038 0.17182 0.17870 0.19035 0.20017 0.20330 0.20527 0.22035 0.22665 0.23524 0.24206 0.24720 0.25326 0.25581 0.26751 0.26818 0.27703 0.28126 0.28905 0.30316 0.31204 0.32292 0.32596 0.33176 0.33628 0.34532 0.34911 0.35667 0.35918 0.36517 0.36643 0.37301 0.37527 0.37991 0.39033 0.39626 0.40309 0.40649 0.41707 0.42040 0.42705 0.43166 0.44212 0.44926 0.45735 0.46491 0.47263 0.47440 0.47948 0.48946 0.49841 0.50697 0.51277 0.52354 0.53649 0.56002 0.56727 0.58375 0.59202 0.60643 0.61480 0.61657 0.62680 0.64295 0.65523 0.66937 0.70268 0.71676 0.72069 0.73512 0.76026 0.77854 0.79172 0.80754 0.82445 0.82791 0.83914 0.85441 0.86777 0.88448 0.89637 0.90556 0.91174 0.92264 0.92562 0.95016 0.96374 0.96777 0.97540 0.97865 1.01103 1.02433 1.03522 1.04316 1.07235 1.08757 1.09354 1.11542 1.12093 1.13126 1.15112 1.15541 1.18004 1.19609 1.23128 1.25089 1.26738 1.31152 1.33778 1.35587 1.37208 1.41963 1.43661 1.48824 1.50240 1.67065 1.69386 1.75750 22.27523 22.37898 22.41193 22.48920 22.53176 22.54293 22.57231 22.58346 22.63380 22.65262 22.66241 22.66979 22.76276 31.42466 31.47488 31.49983 31.51841 41.52487 41.57316 41.58634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N N N 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 -0.278583 -0.342653 -0.323614 -0.428756 -0.393912 -0.600063 -0.658164 -0.429497 -0.163856 -0.346830 -0.397187 0.194536 0.172718 0.280293 0.265091 -0.366907 -0.352835 -0.225721 -0.235880 -0.224431 0.256325 0.192064 0.272052 0.205715 0.221383 0.262746 0.207997 0.366591 0.336743 0.347268 0.326091 0.271373 0.233034 0.233318 0.233938 0.234540 0.327565 0.327506 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 N N C C C C C C C C C C C C C -0.278583 -0.342653 -0.323614 -0.062165 -0.057169 0.073297 -0.003092 0.018892 0.108196 0.080269 0.073556 0.194536 0.172718 0.280293 0.265091 -0.095534 -0.119801 0.007597 -0.001941 0.010108 0.00000 -1.22417544e+00 -1.91219300e+00 9.79086522e-01 2.34505814e+02 -5.40232780e+00 1.38137857e+02 -4.72550739e+00 1.35900769e+01 1.48828143e+02 -9.4618 -3.9399 0.0001 0.0005 0.0008 7.2504 8.2460 27.1804 36.2419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9981 27.1155 36.1759 42.2396 47.8431 69.4146 83.8213 95.0643 102.1935 126.4357 159.5900 197.9576 222.3317 252.1080 266.2056 302.8662 309.0303 341.9107 399.8388 400.8566 405.2671 422.7949 446.7866 461.4819 478.6981 497.0176 523.8760 532.5502 567.9929 610.0767 613.8998 631.1458 659.1557 670.0399 691.2301 705.7651 715.0015 728.2041 737.5033 745.3438 793.7219 802.5241 834.0069 858.3052 863.1953 932.4958 936.6181 944.5115 987.1109 990.0847 1006.1754 1019.9561 1031.1917 1032.9884 1048.4865 1061.5134 1080.3909 1084.9161 1102.1937 1150.1058 1173.5346 1177.5405 1192.2906 1203.3557 1213.3759 1248.0635 1265.7821 1278.9529 1302.9031 1317.8489 1322.5421 1324.2014 1359.6700 1364.9278 1384.5773 1387.4995 1433.5183 1460.2671 1470.4722 1473.5502 1478.3173 1503.1806 1537.1978 1549.2576 1590.1282 1596.8738 1609.3744 1611.0347 1647.4173 1651.4471 2951.2568 2959.8005 2986.7041 2993.7216 3050.5468 3064.3469 3069.5553 3126.6378 3133.0231 3145.3125 3156.4150 3169.1333 3414.3766 3459.0792 3523.6126 3526.5909 3673.5641 3696.5948 5.9825 5.0082 4.2927 5.4689 5.0895 6.2541 5.6277 4.1666 4.4179 7.5045 4.7650 4.5652 4.1150 4.7870 4.4137 2.3189 7.0078 2.7603 2.2340 2.6386 4.2329 1.3770 2.8420 1.1686 2.2963 2.1699 2.4349 1.5008 3.9434 3.3881 6.4108 1.7145 4.6542 1.3794 3.2170 1.5855 9.0345 3.7136 1.6038 1.1627 2.3964 3.8081 2.5378 1.2776 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