Gaussian 09 GINC-KIMIK2025 CBGUSER 000292276 EM64L-G09RevD.01 10-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 246.15739999999988 0 1 AuxInfo=1/0/N:19,18,17,16,14,13,11,10,9,8,7,12,15,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:34OO1ONNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s9s10;s5s6s7;s8;s9;s1s2s4;s13;s14s16;s1;s18;s7;s10;s11;s13;s14;s16;s17;s5;s5;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27374.inp" -scrdir="/scratch/" chk=000292276.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 000292276 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 13 13 14 14 16 16 17 18 18 18 19 19 19 15 18 15 6 34 7 10 15 12 27 28 12 8 12 20 9 13 11 14 11 21 22 16 23 17 24 17 25 26 19 29 30 31 32 33 1.3865 1.4691 1.2115 1.3975 1.0138 1.4937 1.4318 1.4036 1.4208 1.0187 1.0162 1.311 1.5143 1.5427 1.1328 1.4097 1.4015 1.4607 1.4063 1.346 1.0973 1.089 1.3958 1.0901 1.3945 1.0884 1.4007 1.0883 1.0892 1.5119 1.1059 1.1054 1.0977 1.1027 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 7 7 10 12 12 27 3 4 4 4 8 8 12 7 7 9 8 8 11 4 4 11 9 9 10 5 5 6 8 8 16 9 9 17 1 1 2 13 13 17 14 14 16 1 1 1 19 19 29 18 18 18 31 31 32 1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 34 10 15 15 27 28 28 12 8 12 20 12 20 20 9 13 13 11 14 14 11 21 21 10 22 22 6 7 7 16 23 23 17 24 24 2 4 4 17 25 25 16 26 26 19 29 30 29 30 30 31 32 33 32 33 33 116.1375 101.8339 120.3258 121.2149 118.4244 114.8971 114.5532 111.5794 113.3487 112.4554 108.4883 107.4884 110.9558 108.8451 108.4763 120.9765 118.8579 120.1527 119.2629 119.4021 121.32 121.0286 114.7159 124.2364 121.3943 117.6878 120.9168 126.7432 114.7686 118.3019 119.9508 120.1218 119.9224 120.1037 119.7877 120.1085 123.6513 109.955 126.3875 120.0961 119.9258 119.9772 120.2943 119.9025 119.8031 109.9608 100.157 108.4502 113.7378 112.7546 110.9532 111.3617 111.091 112.3235 107.0086 107.6434 107.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 34 10 10 10 15 15 15 7 7 15 15 7 7 10 10 27 27 28 28 3 3 4 4 12 12 20 20 4 4 8 8 20 20 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 4 4 21 21 8 8 23 23 9 9 24 24 13 13 25 25 1 1 1 29 29 29 30 30 30 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 18 18 18 6 7 7 7 7 7 7 10 10 10 10 15 15 15 15 12 12 12 12 12 12 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 19 29 30 12 8 12 20 8 12 20 11 21 11 21 1 2 1 2 6 7 6 7 5 7 9 13 9 13 9 13 5 6 5 6 5 6 11 14 11 14 16 23 16 23 10 22 10 22 17 24 17 24 9 22 9 22 17 25 17 25 16 26 16 26 14 26 14 26 31 32 33 31 32 33 31 32 33 -0.2882 178.8594 77.3033 -162.6857 -46.4058 -179.0828 25.0056 -98.1042 144.7856 -157.178 79.7123 -37.398 -16.3443 165.1827 165.7791 -12.6939 2.268 -178.6134 -179.8751 -0.7565 -146.4115 38.6707 -15.2781 169.804 7.1006 -178.141 -18.2154 163.0943 103.5011 -75.1892 -137.2048 44.1049 -101.3002 83.3241 134.6901 -40.6855 15.175 -160.2007 2.6672 -178.7203 -178.6593 -0.0468 178.8774 -0.3068 0.176 -179.0083 8.2274 -172.1479 -170.3576 9.267 -0.0391 179.8542 178.544 -1.5627 -1.3937 178.9937 176.9284 -2.6842 -0.2193 -179.871 178.9666 -0.6851 -0.004 179.8759 -179.8969 -0.0171 0.1337 -179.7462 179.7853 -0.0947 173.7855 -67.0383 52.9606 62.398 -178.4258 -58.427 -65.0524 54.1238 174.1226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9436 LenP2D= 30830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.04D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00603 0.00754 0.00846 0.01081 0.01233 0.01358 0.01441 0.01455 0.01517 0.01742 0.01785 0.01922 0.02002 0.02030 0.02071 0.02086 0.02101 0.02114 0.02117 0.02132 0.02241 0.02450 0.03068 0.05120 0.05394 0.05620 0.05659 0.05888 0.06096 0.06717 0.07208 0.11648 0.13777 0.14443 0.15162 0.15952 0.15987 0.15994 0.15998 0.16000 0.16001 0.16002 0.16024 0.16102 0.16312 0.16705 0.19282 0.21172 0.21998 0.22105 0.22611 0.22831 0.23902 0.24576 0.24921 0.24959 0.25230 0.26357 0.27602 0.28132 0.30086 0.30749 0.30928 0.31114 0.33057 0.33091 0.33384 0.33914 0.33994 0.34128 0.34803 0.34913 0.34943 0.35004 0.35025 0.35949 0.36178 0.38277 0.40319 0.40832 0.41425 0.41815 0.43604 0.44312 0.44517 0.44868 0.45464 0.45839 0.46292 0.47648 0.48752 0.51322 0.53749 0.68379 0.89704 RFO step: Lambda=-5.32604486D-07. 1 2 0.00122751 0.00000080 0.00000061 0.00000035 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 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 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 2.67357 2.82912 2.37404 2.83118 1.86845 2.84191 2.68444 2.63207 2.60644 1.92563 1.92422 2.50958 2.88386 2.90812 2.08639 2.69209 2.66148 2.76629 2.68324 2.57955 2.06270 2.06670 2.67190 2.07263 2.66450 2.07239 2.67441 2.06984 2.07067 2.89211 2.08258 2.08509 2.08991 2.08323 2.08756 2.00485 1.77208 2.07389 2.14494 2.06286 2.09434 2.05359 2.13157 1.86757 1.93226 1.92309 1.85767 1.96554 1.91366 1.86735 2.08637 2.09929 2.09618 2.07266 2.07828 2.13079 2.11272 2.00269 2.16716 2.10846 2.09150 2.08069 2.17866 2.04339 2.06114 2.10271 2.08814 2.09197 2.10486 2.08110 2.09717 2.15514 1.94251 2.18553 2.08975 2.09540 2.09801 2.09421 2.09459 2.09436 1.94070 1.80497 1.88819 1.96085 1.93985 1.92377 1.91145 1.93057 1.94486 1.88728 1.88206 1.90610 -0.08681 3.05502 1.50252 -2.67263 -0.63233 -3.13521 0.63649 -1.54940 2.71510 -2.56507 1.53223 -0.48646 -0.35732 2.82040 2.84139 -0.26407 -0.02125 3.12059 3.06074 -0.08060 -3.09774 0.04542 -0.04632 3.09684 0.00656 -3.13661 -0.52748 2.66992 1.63425 -1.45153 -2.57195 0.62545 -1.21824 1.92480 2.89814 -0.24199 0.79435 -2.34579 0.14133 -3.05694 -3.05597 0.02894 3.06093 -0.05154 -0.02453 -3.13701 0.19462 -3.02402 -2.88851 0.17604 -0.01197 -3.14147 3.07097 -0.05853 -0.08730 3.13086 3.01462 -0.05040 0.00278 -3.13045 3.11520 -0.01804 -0.00956 3.13899 3.11982 -0.01482 0.01427 -3.13427 -3.13569 -0.00105 3.08700 -1.11774 1.00617 1.07337 -3.13137 -1.00746 -1.09151 0.98693 3.11084 0.00004 -0.00002 0.00015 -0.00038 -0.00003 -0.00005 0.00000 -0.00018 -0.00002 -0.00003 -0.00009 0.00010 0.00002 -0.00010 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00012 0.00009 0.00000 -0.00004 0.00004 -0.00005 -0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00001 -0.00032 0.00011 -0.00012 0.00002 -0.00006 -0.00014 -0.00010 -0.00007 -0.00005 0.00007 -0.00005 0.00010 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00010 0.00004 0.00001 -0.00010 0.00008 -0.00008 0.00003 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0.00002 0.00000 -0.00010 -0.00008 -0.00011 -0.00009 -0.00007 -0.00010 -0.00015 -0.00013 -0.00016 0.00014 -0.00005 0.00012 -0.00111 -0.00008 -0.00004 -0.00001 -0.00037 0.00004 -0.00004 -0.00018 0.00016 0.00001 -0.00034 -0.00005 -0.00001 -0.00006 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 0.00000 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 0.00006 0.00030 0.00005 -0.00024 0.00017 -0.00002 -0.00024 0.00027 0.00016 -0.00007 -0.00002 0.00033 0.00011 -0.00011 -0.00023 -0.00013 0.00007 0.00005 0.00002 -0.00004 0.00001 -0.00016 0.00011 0.00006 0.00006 0.00011 -0.00017 0.00006 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00008 -0.00005 0.00013 0.00000 -0.00006 0.00006 0.00001 -0.00006 0.00005 0.00011 -0.00014 0.00006 -0.00007 -0.00003 0.00007 -0.00019 -0.00005 0.00000 0.00014 0.00005 0.00005 0.00005 -0.00051 -0.00080 -0.00091 -0.00087 0.00004 0.00037 0.00029 0.00039 0.00008 0.00000 0.00010 -0.00006 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-0.00062 -0.00075 -0.00071 -0.00070 2.67370 2.82901 2.37417 2.82975 1.86848 2.84174 2.68445 2.63164 2.60634 1.92550 1.92397 2.50970 2.88394 2.90772 2.08644 2.69204 2.66139 2.76628 2.68319 2.57951 2.06271 2.06668 2.67181 2.07261 2.66441 2.07236 2.67437 2.06980 2.07063 2.89207 2.08262 2.08507 2.08985 2.08318 2.08747 2.00482 1.77242 2.07395 2.14460 2.06312 2.09423 2.05337 2.13191 1.86772 1.93219 1.92305 1.85790 1.96570 1.91363 1.86711 2.08623 2.09938 2.09621 2.07267 2.07824 2.13082 2.11253 2.00283 2.16720 2.10854 2.09162 2.08049 2.17867 2.04333 2.06119 2.10270 2.08817 2.09194 2.10488 2.08108 2.09717 2.15499 1.94245 2.18574 2.08974 2.09534 2.09807 2.09421 2.09454 2.09441 1.94084 1.80479 1.88818 1.96083 1.93984 1.92385 1.91122 1.93054 1.94485 1.88745 1.88214 1.90613 -0.08690 3.05465 1.50150 -2.67372 -0.63343 -3.13454 0.63693 -1.54908 2.71559 -2.56500 1.53217 -0.48634 -0.35753 2.82016 2.84156 -0.26393 -0.02061 3.12095 3.06100 -0.08063 -3.09753 0.04276 -0.04585 3.09444 0.00512 -3.13516 -0.52787 2.66962 1.63386 -1.45183 -2.57256 0.62493 -1.21779 1.92260 2.89861 -0.24419 0.79493 -2.34787 0.14154 -3.05686 -3.05585 0.02894 3.06090 -0.05159 -0.02447 -3.13697 0.19464 -3.02404 -2.88836 0.17615 -0.01202 -3.14150 3.07079 -0.05869 -0.08735 3.13085 3.01461 -0.05038 0.00271 -3.13051 3.11514 -0.01807 -0.00952 3.13894 3.11985 -0.01488 0.01429 -3.13416 -3.13569 -0.00096 3.08617 -1.11853 1.00539 1.07270 -3.13200 -1.00808 -1.09226 0.98622 3.11014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000041 0.004592 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.529527e-07 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 1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 13 13 14 14 16 16 17 18 18 18 19 19 19 15 18 15 6 34 7 10 15 12 27 28 12 8 12 20 9 13 11 14 11 21 22 16 23 17 24 17 25 26 19 29 30 31 32 33 1.4148 1.4971 1.2563 1.4982 0.9887 1.5039 1.4205 1.3928 1.3793 1.019 1.0183 1.328 1.5261 1.5389 1.1041 1.4246 1.4084 1.4639 1.4199 1.365 1.0915 1.0937 1.4139 1.0968 1.41 1.0967 1.4152 1.0953 1.0957 1.5304 1.1021 1.1034 1.1059 1.1024 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 7 7 10 12 12 27 3 4 4 4 8 8 12 7 7 9 8 8 11 4 4 11 9 9 10 5 5 6 8 8 16 9 9 17 1 1 2 13 13 17 14 14 16 1 1 1 19 19 29 18 18 18 31 31 32 1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 34 10 15 15 27 28 28 12 8 12 20 12 20 20 9 13 13 11 14 14 11 21 21 10 22 22 6 7 7 16 23 23 17 24 24 2 4 4 17 25 25 16 26 26 19 29 30 29 30 30 31 32 33 32 33 33 114.8697 101.5327 118.8251 122.8958 118.193 119.9967 117.662 122.1302 107.004 110.7104 110.1852 106.4366 112.6172 109.6447 106.991 119.5402 120.2802 120.1021 118.7546 119.0767 122.0854 121.0499 114.7457 124.1692 120.806 119.8341 119.2147 124.828 117.0776 118.0944 120.4764 119.6414 119.8613 120.5994 119.238 120.1589 123.4807 111.2978 125.2215 119.7338 120.0573 120.2071 119.9895 120.0112 119.9981 111.1941 103.4174 108.1854 112.3484 111.145 110.224 109.5178 110.6135 111.4322 108.1333 107.8339 109.2117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 15 15 15 34 10 10 10 15 15 15 7 7 15 15 7 7 10 10 27 27 28 28 3 3 4 4 12 12 20 20 4 4 8 8 20 20 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 4 4 21 21 8 8 23 23 9 9 24 24 13 13 25 25 1 1 1 29 29 29 30 30 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 15 15 18 18 18 6 7 7 7 7 7 7 10 10 10 10 15 15 15 15 12 12 12 12 12 12 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 4 19 29 30 12 8 12 20 8 12 20 11 21 11 21 1 2 1 2 6 7 6 7 5 7 9 13 9 13 9 13 5 6 5 6 5 6 11 14 11 14 16 23 16 23 10 22 10 22 17 24 17 24 9 22 9 22 17 25 17 25 16 26 16 26 14 26 14 26 31 32 33 31 32 33 31 32 -4.974 175.0399 86.0883 -153.1302 -36.2298 -179.6341 36.4683 -88.7742 155.5635 -146.9674 87.7901 -27.8722 -20.4732 161.5972 162.7998 -15.1298 -1.2173 178.7969 175.3675 -4.6183 -177.4873 2.6024 -2.6539 177.4357 0.3761 -179.7144 -30.2225 152.9752 93.6356 -83.1667 -147.3619 35.8358 -69.8003 110.2831 166.0513 -13.8653 45.5128 -134.4038 8.0976 -175.1499 -175.0943 1.6582 175.3786 -2.9531 -1.4057 -179.7374 11.1506 -173.2636 -165.4994 10.0864 -0.686 -179.9928 175.9535 -3.3532 -5.0022 179.385 172.7252 -2.8876 0.1595 -179.3618 178.4876 -1.0337 -0.5478 179.8506 178.7526 -0.849 0.8178 -179.5805 -179.6616 -0.0599 176.8723 -64.0418 57.6492 61.4998 -179.4143 -57.7233 -62.539 56.5468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15739999999988 AuxInfo=1/0/N:19,18,17,16,14,13,11,10,9,8,7,12,15,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:34OO1ONNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s9s10;s5s6s7;s8;s9;s1s2s4;s13;s14s16;s1;s18;s7;s10;s11;s13;s14;s16;s17;s5;s5;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291624 0.000000 5.054320 5.892690 0.000000 2.284861 2.335669 4.342557 0.000000 2.942942 4.662411 2.722834 3.347851 0.000000 4.269735 5.017971 1.397496 3.149253 2.442592 0.000000 2.651504 3.669274 3.703443 1.493738 2.497038 2.452838 0.000000 4.088284 4.808956 4.209442 2.500449 3.661972 2.859735 1.514277 0.000000 4.909059 5.000264 4.805414 2.845166 4.799275 3.442128 2.545111 1.409684 0.000000 3.620853 2.818198 4.813332 1.431771 4.529794 3.586130 2.537901 2.857161 2.448195 0.000000 4.694797 4.142078 5.004837 2.418365 5.105983 3.698921 2.903781 2.476654 1.460673 1.346008 0.000000 3.113009 4.294697 2.263635 2.464256 1.420833 1.311025 1.542672 2.518695 3.484539 3.391069 3.783679 0.000000 4.942841 6.035902 4.681577 3.778783 4.046890 3.528913 2.511114 1.401473 2.436407 4.255655 3.765041 3.193560 0.000000 6.261493 6.346717 5.713918 4.243118 5.963969 4.448325 3.828619 2.431322 1.406286 3.722040 2.499350 4.665952 2.804078 0.000000 1.386454 1.211499 5.036377 1.403589 3.586498 4.084627 2.524763 3.785982 4.223971 2.435813 3.663199 3.209381 4.936978 5.607304 0.000000 6.279004 7.179108 5.606690 4.907961 5.372786 4.511117 3.799045 2.421869 2.806422 5.084991 4.266699 4.447453 1.395752 2.424311 6.151545 0.000000 6.840143 7.310261 6.063870 5.092339 6.199473 4.898285 4.311766 2.797856 2.426804 4.869640 3.772312 5.053895 2.423007 1.394475 6.430606 1.400741 0.000000 1.469091 2.722720 6.160392 3.643172 3.948085 5.566973 4.116067 5.544575 6.344737 4.853005 6.027281 4.428282 6.338087 7.694765 2.423848 7.679995 8.274733 0.000000 2.441426 3.125885 6.003160 4.305270 4.154042 5.701983 4.860764 6.361049 7.095578 5.379284 6.629905 4.751664 7.231166 8.490943 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5.017696 5.470205 5.321922 3.058750 5.030503 5.690040 6.192042 5.707960 6.002405 7.580314 7.660137 5.080247 6.136231 5.868939 5.166217 6.286540 6.304317 6.774339 4.562240 3.146799 7.920864 8.329083 8.720527 7.539123 7.077487 0.000000 0.5931373 0.2569023 0.2204443 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9388 LenP2D= 30620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.773110289796 -892.697523401187 0.075586888609 -893.008491485248 -0.310968084061 -893.011359753052 -0.002868267803 -893.097710236185 -0.086350483133 -893.129771548636 -0.032061312451 -893.131002955728 -0.001231407092 -893.131589134744 -0.000586179016 -893.131639128890 -0.000049994146 -893.131732486583 -0.000093357693 -893.131732587446 -0.000000100863 -893.131732890887 -0.000000303442 -893.131732993293 -0.000000102405 -893.131733033867 -0.000000040574 -893.131733036283 -0.000000002416 -893.131733036379 -0.000000000096 -893.131733036457 -0.000000000078 -893.131733036446 0.000000000011 -893.131733036 18 8.895609899088e+02 -5.000299688086e+03 1.760457489270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06229995e-01 -6.12383475e-01 3.40254789e-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 8 8 8 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 0.008659886 -0.011666762 0.006779662 -0.036644854 0.048790851 -0.025891314 -0.000292864 -0.035336283 -0.033552242 -0.000322765 0.012762737 -0.003313043 0.001683252 0.005788705 -0.015829635 0.018167022 0.040844822 0.016105552 -0.008244336 -0.006177404 0.004358035 -0.003376143 0.000233036 0.004068054 -0.006577939 0.005468312 -0.005368135 -0.023511145 -0.003185420 0.005806189 0.016898495 -0.001247659 -0.002373740 -0.010491547 -0.009870771 0.022000642 -0.006365434 -0.001259504 0.002335142 0.002355544 0.002306272 -0.003292940 0.046868920 -0.034280048 0.012560945 0.007630052 -0.005992184 0.005752492 0.011355843 0.001723496 -0.000161690 0.001917979 -0.000893950 0.010311867 -0.009261840 0.001632137 -0.009442743 0.003946832 -0.000689048 -0.017582743 0.001468836 -0.002517096 0.002667153 -0.001452421 0.003707201 -0.002530476 -0.002509035 -0.002757865 0.002350662 0.001553205 0.004184653 -0.003250477 0.003015297 -0.002706742 0.002876241 0.004564408 0.000665506 0.000224789 0.001383849 0.006756197 0.008355117 0.003445473 -0.009796813 -0.004808330 -0.007836500 0.002891962 0.000028426 -0.002300030 -0.001666630 0.000275083 -0.004376816 -0.000174136 0.003366896 0.000666123 0.001624183 0.000966992 0.002412348 -0.005941776 0.001153906 -0.014429694 -0.003219979 0.015053664 0.048790851 0.012922797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.150437825784 -893.150457299323 -0.000019473539 -893.150454969860 0.000002329463 -893.150457847298 -0.000002877438 -893.150457942037 -0.000000094738 -893.150457956527 -0.000000014490 -893.150457959952 -0.000000003425 -893.150457960107 -0.000000000156 -893.150457960133 -0.000000000025 -893.150457960175 -0.000000000042 -893.150457960 10 8.889129420828e+02 -4.968970225557e+03 1.745204254718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 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 -18.816566 -18.781043 -18.757693 -14.059954 -14.018416 -14.005193 -10.054325 -9.968915 -9.968145 -9.964339 -9.939771 -9.917507 -9.915434 -9.905049 -9.904378 -9.903726 -9.903326 -9.903276 -9.902823 -1.018933 -0.955394 -0.938249 -0.891608 -0.843484 -0.784017 -0.751364 -0.726556 -0.707882 -0.702363 -0.667137 -0.638594 -0.604280 -0.566493 -0.555900 -0.534066 -0.527385 -0.499666 -0.485478 -0.475674 -0.468253 -0.456734 -0.434088 -0.427673 -0.415964 -0.410675 -0.404290 -0.396322 -0.389396 -0.372620 -0.370211 -0.366922 -0.363359 -0.354862 -0.350919 -0.338243 -0.334263 -0.324678 -0.310341 -0.307950 -0.297269 -0.289654 -0.264514 -0.259801 -0.242912 -0.240083 -0.227418 -0.216628 -0.181283 -0.174487 -0.066210 -0.037418 -0.022540 -0.003196 0.016350 0.029906 0.034252 0.069275 0.083871 0.090134 0.094273 0.101474 0.106031 0.112638 0.120964 0.125086 0.133300 0.134700 0.136260 0.146472 0.152399 0.158466 0.166731 0.169281 0.177350 0.187860 0.190490 0.192592 0.198770 0.209867 0.230962 0.238218 0.240679 0.244770 0.249514 0.256676 0.265698 0.271669 0.277034 0.282547 0.291217 0.302876 0.303169 0.315013 0.323606 0.334496 0.344303 0.352712 0.357299 0.359488 0.368274 0.371096 0.373186 0.383017 0.390205 0.397956 0.402688 0.409425 0.415342 0.427103 0.429502 0.432159 0.443210 0.460819 0.467502 0.471533 0.476848 0.493297 0.501015 0.513989 0.522613 0.532975 0.544013 0.559471 0.564923 0.584941 0.587353 0.606181 0.619598 0.629952 0.640234 0.653886 0.691113 0.692069 0.707596 0.719975 0.733593 0.744434 0.759754 0.764789 0.790649 0.805707 0.820321 0.833960 0.855525 0.869800 0.875935 0.895536 0.912183 0.924387 0.934293 0.938676 0.943651 0.970122 0.980249 0.985659 1.015058 1.030533 1.042855 1.065081 1.072575 1.081927 1.098469 1.105794 1.126855 1.157201 1.181638 1.197395 1.221461 1.240349 1.271100 1.289768 1.300886 1.340656 1.385103 1.428133 1.471624 1.484729 1.562336 1.604976 1.682848 1.749029 22.308463 22.393437 22.473681 22.487996 22.525106 22.565166 22.586734 22.604167 22.662358 22.680689 22.707569 22.731440 22.793376 31.461533 31.503346 31.553549 41.452611 41.509936 41.551215 29.116351 29.119261 29.117354 22.045435 22.047820 22.046109 15.958416 15.957199 15.959827 15.955269 15.955760 15.953339 15.953643 15.954341 15.955646 15.956083 15.953744 15.954735 15.956745 2.401405 2.420091 2.746814 1.993852 2.073415 1.549483 2.094284 1.577665 1.700795 1.597658 1.644614 1.736729 1.613657 1.576154 1.439156 1.603259 1.633840 1.530623 1.577303 1.404536 1.403890 1.498262 1.372729 1.358917 1.558784 1.655665 1.370375 1.582584 1.623476 1.459735 1.817702 1.358608 1.766208 1.331396 1.373182 1.498367 1.354974 1.121934 1.678605 1.542205 1.462763 1.436347 2.276937 1.925596 1.649394 2.225047 1.680055 1.715849 1.531292 1.993186 1.613750 1.418476 2.159749 2.073012 2.252244 2.056936 2.233582 1.518202 1.787773 1.218511 1.457948 1.620084 1.501111 1.649688 1.484948 1.631584 1.491700 1.235252 1.187234 1.476305 1.177754 1.494329 1.408010 1.362479 1.305989 1.253267 1.732139 1.779154 1.386812 1.471400 1.246376 1.233862 1.384480 1.247880 1.407168 1.411289 1.358849 1.499781 1.822632 1.624100 1.560569 1.577713 1.756091 1.750217 1.760303 1.819804 1.946951 1.795377 1.636088 1.768033 1.576998 1.912043 1.566606 1.769703 2.131907 1.800220 1.939603 2.190106 1.758634 2.209276 1.982022 2.192853 2.166574 2.027657 2.062871 2.135241 2.526282 2.345069 2.328157 2.428297 2.084534 2.048942 2.474197 1.961307 1.981356 2.294682 1.987705 2.505040 2.636461 2.905870 2.661217 2.367342 2.068607 2.294152 2.370764 2.652038 2.326702 2.602989 2.657149 2.484084 2.664599 2.534506 2.669794 2.753480 2.527829 2.792915 2.924485 2.868044 2.932111 2.959018 2.935388 2.811690 2.980787 2.903662 2.746665 2.950708 3.017902 2.878026 2.921697 2.589691 2.700215 2.742324 2.874613 2.748904 2.700012 2.819286 2.679249 2.765189 3.010131 3.170579 3.207714 2.894330 2.788882 3.134262 3.340802 3.268520 3.145459 3.829467 3.940713 4.683917 5.103529 5.352193 57.406007 57.398830 57.403625 57.403452 57.403267 57.404980 57.403368 57.380730 57.400712 57.406544 57.396377 57.395029 57.384129 80.071953 80.069981 80.067391 105.852394 105.847216 105.840942 8.889129420828D+02 PT3341.700S 2018-04-10T05:15:38.000+02:00 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 O O O 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 -0.332596 -0.245084 -0.447536 -0.233361 -0.621492 -0.072870 -0.311631 0.366547 0.327310 -0.164669 -0.389146 0.176347 -0.397996 -0.427122 0.304827 -0.250089 -0.242568 -0.254549 -0.682800 0.262687 0.267509 0.231302 0.247391 0.235841 0.229489 0.228833 0.336831 0.308327 0.217198 0.239671 0.227083 0.269053 0.214820 0.382441 0.00000 -14.00519 -10.05432 -9.96892 -9.96814 -9.96434 -9.93977 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20 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13236 0.85936 0.94180 0.91151 1.08475 1.16911 1.16904 0.30751 0.39148 0.37628 1.13252 0.85918 0.97239 0.86090 1.18836 1.07216 1.12225 0.36583 0.30165 0.40244 1.13249 0.85934 0.95790 0.93629 1.14024 1.08071 1.16138 0.40175 0.39536 0.42377 1.15917 0.83107 0.82115 0.71406 0.97551 1.02887 1.08458 0.11866 0.20755 0.26666 1.15904 0.83137 0.81667 0.74849 0.97896 1.07042 1.10885 0.22310 0.33454 0.38912 1.16028 0.82968 0.93057 0.82342 1.06192 0.79832 0.88242 0.29016 0.13798 0.19184 1.17431 0.81391 0.72377 0.73917 0.88754 0.79406 0.93048 0.06237 0.03955 0.19630 1.17433 0.81381 0.75020 0.43446 0.87121 0.86215 0.86501 -0.15866 0.01681 -0.00175 1.17434 0.81385 0.75520 0.44392 0.92093 0.85103 0.83756 -0.14037 -0.01250 -0.02018 1.17438 0.81416 0.76034 0.46220 0.95800 0.82607 0.80448 0.05986 0.16016 0.14284 1.17430 0.81403 0.74338 0.57173 0.91395 0.85578 0.86876 0.06271 0.21320 0.18608 1.17441 0.81409 0.77652 0.25592 0.83272 0.85964 0.85090 0.04311 0.06162 0.08654 1.17437 0.81402 0.75233 0.55049 0.91797 0.84465 0.85550 0.07727 0.20999 0.20069 1.17438 0.81401 0.75125 0.56291 0.90972 0.84897 0.85472 0.08663 0.21846 0.20558 1.17447 0.81432 0.79615 0.14541 0.85823 0.81941 0.80050 0.07613 0.09037 0.11309 1.17441 0.81416 0.75425 0.52810 0.91431 0.83761 0.85377 0.04711 0.15464 0.17107 1.17441 0.81415 0.75466 0.53561 0.93452 0.83053 0.83980 0.14492 0.11529 0.09092 1.17446 0.81418 0.75186 0.60328 0.69141 0.98142 0.89470 0.03738 0.16846 0.13152 1.17423 0.81440 0.72744 0.67730 0.88756 0.92118 0.91031 0.15681 0.20297 0.19329 0.50891 0.21400 0.50961 0.21864 0.51298 0.25511 0.51646 0.24925 0.51580 0.25197 0.51606 0.25735 0.51620 0.25795 0.48380 0.16554 0.48308 0.17291 0.51579 0.26097 0.51020 0.24646 0.50650 0.26979 0.50696 0.23182 0.50952 0.27764 0.48524 0.14391 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 O O O 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 -0.343198 -0.277676 -0.489230 -0.207279 -0.660560 -0.106584 -0.361484 0.372433 0.376226 -0.162490 -0.403924 0.244536 -0.397292 -0.426617 0.311924 -0.249420 -0.234813 -0.248651 -0.665478 0.277087 0.271750 0.231906 0.234287 0.232232 0.226595 0.225851 0.350662 0.344018 0.223243 0.243335 0.223717 0.261213 0.212834 0.370848 0.00000 -4.97861879e-01 -6.03769489e-01 6.03298923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2654 -1.5346 1.5334 2.5115 -92.9461 -112.6743 -103.8460 8.4183 -7.4628 -2.8881 10.2093 -9.5188 -0.6905 8.4183 -7.4628 -2.8881 -9.5997 13.3353 -32.1695 22.9362 -10.5304 23.2912 0.9989 0.2585 -32.7299 -8.7976 -4052.9038 -1461.1402 -828.3252 100.2553 23.9597 9.8987 -28.8459 63.2269 -59.7835 -1014.0403 -829.1528 -306.9851 -38.6515 -12.2935 -59.5871 0 -893.150458 4.059E-9 7.24E-5 7.5903918,-7.0770277,-0.513364,6.2587722,-5.5484276,-2.1472684 C01 [X(C13H15N3O3)] -0.4978619 -0.6037695 0.6032989 @ 0.000005156 -0.000036647 0.000056842 -0.000098918 0.000118256 -0.000021035 0.000133570 0.000299154 0.000184095 -0.000086880 0.000051054 0.000024196 -0.000091096 -0.000022569 -0.000042564 -0.000033583 -0.000283018 -0.000279129 -0.000095720 -0.000009587 -0.000094828 0.000053964 0.000008961 0.000047239 -0.000009360 0.000000163 -0.000020439 0.000002497 0.000034775 -0.000020180 0.000017392 -0.000034189 0.000039310 -0.000085440 -0.000011887 0.000189807 0.000002321 0.000009975 -0.000015193 0.000007880 -0.000018662 0.000024091 0.000251457 -0.000158273 -0.000054804 -0.000013775 -0.000006021 -0.000001971 -0.000013178 0.000011157 -0.000007014 -0.000007855 0.000016696 -0.000012050 -0.000029900 -0.000014063 -0.000026061 0.000014016 -0.000030500 -0.000008958 0.000004685 -0.000000963 0.000000341 -0.000023939 0.000011258 0.000001424 0.000005731 -0.000003782 -0.000002188 -0.000003882 -0.000001230 0.000002962 -0.000011979 -0.000003038 -0.000003440 -0.000007749 -0.000000461 -0.000007540 0.000040761 -0.000008710 -0.000001697 0.000049715 0.000083850 0.000019316 0.000007123 -0.000015512 -0.000005401 0.000001711 -0.000008364 -0.000007207 0.000022630 -0.000004113 0.000018849 0.000009691 0.000002743 0.000014631 0.000006424 0.000016426 0.000000972 -0.000023470 0.000007120 0.000007623 246.15739999999988 AuxInfo=1/0/N:19,18,17,16,14,13,11,10,9,8,7,12,15,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:34OO1ONNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s9s10;s5s6s7;s8;s9;s1s2s4;s13;s14s16;s1;s18;s7;s10;s11;s13;s14;s16;s17;s5;s5;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292276 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:19,18,17,16,14,13,11,10,9,8,7,12,15,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:34OO1ONNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s9s10;s5s6s7;s8;s9;s1s2s4;s13;s14s16;s1;s18;s7;s10;s11;s13;s14;s16;s17;s5;s5;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28079.inp" -scrdir="/scratch/" chk=000292276-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 000292276 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000294 0.000078 0.065830 0.015880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.990551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.7025611519 220 516 220 69 69 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 34 34 34 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 0 246.15739999999988 AuxInfo=1/0/N:19,18,17,16,14,13,11,10,9,8,7,12,15,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:34OO1ONNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s9s10;s5s6s7;s8;s9;s1s2s4;s13;s14s16;s1;s18;s7;s10;s11;s13;s14;s16;s17;s5;s5;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353914 0.000000 5.374067 6.363336 0.000000 2.317994 2.352995 4.568287 0.000000 2.963232 4.425476 2.571498 3.084843 0.000000 4.620838 5.515579 1.498198 3.422140 2.399627 0.000000 2.724179 3.721340 3.740324 1.503871 2.490581 2.461041 0.000000 4.109163 4.781173 4.263045 2.492742 3.799100 2.778755 1.526072 0.000000 4.949838 4.968330 4.820646 2.849753 4.721982 3.358168 2.549924 1.424595 0.000000 3.638718 2.799118 4.980556 1.420544 4.101850 3.807730 2.517850 2.858964 2.460267 0.000000 4.737558 4.126745 5.052218 2.425198 4.766999 3.743778 2.887433 2.485708 1.463855 1.365039 0.000000 3.312433 4.458281 2.274183 2.495398 1.379269 1.328014 1.538910 2.550189 3.425103 3.309897 3.661263 0.000000 4.938712 5.976200 4.759139 3.764084 4.491009 3.396576 2.545575 1.408393 2.454714 4.256213 3.779638 3.329257 0.000000 6.302180 6.297847 5.699897 4.254703 5.979177 4.295780 3.847879 2.451877 1.419912 3.750050 2.523330 4.627339 2.821327 0.000000 1.414794 1.256287 5.389919 1.392830 3.371945 4.475562 2.544966 3.747618 4.199837 2.414011 3.655200 3.333968 4.874324 5.579286 0.000000 6.291620 7.115316 5.653426 4.912774 5.800632 4.331913 3.847601 2.450033 2.840191 5.108896 4.301685 4.560512 1.413911 2.446589 6.100162 0.000000 6.874324 7.252300 6.066801 5.107708 6.434399 4.708578 4.353927 2.830181 2.458140 4.903655 3.809547 5.091890 2.446820 1.409990 6.394741 1.415236 0.000000 1.497107 2.756941 6.638851 3.680369 4.113183 6.039012 4.216610 5.564997 6.374208 4.865457 6.061726 4.721317 6.324577 7.712392 2.454492 7.668460 8.280546 0.000000 2.498051 3.288786 6.694131 4.452185 4.232820 6.401538 5.049330 6.519498 7.262344 5.505155 6.785696 5.148714 7.373505 8.659599 3.229858 8.749766 9.320356 1.530438 0.000000 2.285978 3.867455 4.343992 2.102434 2.646272 3.225421 1.104072 2.163504 3.397922 3.365380 3.845173 2.140146 2.703418 4.582849 2.630312 4.097271 4.862411 3.672006 4.683678 0.000000 3.940538 2.441517 5.628538 2.123091 4.657141 4.630124 3.459812 3.947766 3.477060 1.091536 2.174500 4.098136 5.342257 4.671524 2.562983 6.182597 5.901717 4.932111 5.389210 4.216708 0.000000 5.712728 4.781753 5.726896 3.411803 5.702780 4.522413 3.969648 3.473737 2.220780 2.125254 1.093653 4.614234 4.668114 2.780204 4.525835 4.957324 4.183270 6.971526 7.621109 4.938612 2.512842 0.000000 4.771971 6.208181 4.793878 4.117707 4.283173 3.612736 2.745255 2.171279 3.446932 4.899233 4.654510 3.362885 1.096790 3.918007 5.023427 2.178612 3.440603 6.065876 7.119669 2.509750 5.955644 5.617335 0.000000 7.063081 6.736530 6.378434 4.885880 6.790238 5.048152 4.723668 3.443851 2.177148 4.090398 2.748522 5.452844 3.917915 1.096662 6.180833 3.441754 2.178174 8.439891 9.337620 5.530018 4.841455 2.555626 5.014630 0.000000 7.048675 8.057325 6.295094 5.882791 6.505004 5.094852 4.722548 3.440749 3.935499 6.175377 5.396706 5.347173 2.179497 3.440060 7.003507 1.095311 2.182296 8.371892 9.487622 4.806281 7.252960 6.038695 2.508671 4.348390 0.000000 7.958330 8.273017 6.946811 6.172195 7.490974 5.659048 5.449241 3.925908 3.449667 5.873970 4.695419 6.141925 3.440456 2.175835 7.457242 2.180416 1.095749 9.351831 10.409859 5.940719 6.826323 4.889881 4.346674 2.509053 2.514161 0.000000 2.127433 3.858014 3.589465 2.957061 1.019002 3.301052 2.635232 4.109777 5.081974 4.165037 5.037784 2.084726 4.823072 6.406749 2.833762 6.204140 6.881962 3.133360 3.281392 2.486481 4.617129 6.011772 4.540005 7.227138 6.903702 7.965164 0.000000 3.864880 5.216377 2.169785 3.990860 1.018254 2.617627 3.416905 4.599622 5.445389 4.858211 5.463577 2.059918 5.224314 6.638571 4.263126 6.460999 7.076715 4.864619 4.719843 3.629918 5.339837 6.316986 4.997000 7.410507 7.120308 8.095316 1.782946 0.000000 2.054641 3.759645 6.972878 4.326944 4.422732 6.387843 4.549842 5.830496 6.809853 5.622706 6.709878 5.062679 6.363126 8.083909 3.280840 7.709289 8.479470 1.102055 2.199864 3.772905 5.832180 7.684007 5.933148 8.898861 8.290947 9.534806 3.433398 5.163279 0.000000 2.118930 2.437922 7.422897 3.871855 4.980435 6.691021 4.666604 5.871384 6.516400 4.869830 6.086491 5.403862 6.694368 7.814130 2.551872 7.959068 8.455827 1.103383 2.185863 4.193546 4.800459 6.914687 6.549816 8.457317 8.699120 9.496611 4.057597 5.781873 1.809058 0.000000 3.449631 4.077259 7.748074 5.476322 5.281628 7.492531 6.092200 7.539291 8.290550 6.502919 7.801331 6.232691 8.346324 9.676382 4.190069 9.720471 10.319128 2.167092 1.105931 5.647765 6.320019 8.616321 8.043681 10.349541 10.425219 11.403215 4.317169 5.718596 2.547384 2.537091 0.000000 2.793348 2.794248 6.613859 4.250931 4.338301 6.328725 5.096158 6.539820 7.088073 5.073884 6.407906 5.159652 7.557886 8.500944 3.031885 8.892486 9.307680 2.178414 1.102398 4.959972 4.772049 7.134408 7.454001 9.074244 9.719683 10.389061 3.517572 4.781925 3.109861 2.513864 1.788086 0.000000 2.756260 3.999183 6.096083 4.674449 3.679087 6.006051 4.999093 6.515653 7.367948 5.801599 7.006463 4.801996 7.283166 8.760576 3.670969 8.687224 9.343986 2.190459 1.104689 4.625780 5.805347 7.883811 6.937789 9.496155 9.375931 10.439346 2.770685 3.999334 2.552285 3.109763 1.786544 1.799190 0.000000 6.274750 7.139323 0.988742 5.246855 3.544091 1.953082 4.398268 4.633995 5.017695 5.470205 5.321922 3.058750 5.030503 5.690039 6.192041 5.707959 6.002405 7.580314 7.660137 5.080247 6.136231 5.868939 5.166217 6.286540 6.304318 6.774338 4.562240 3.146799 7.920865 8.329082 8.720526 7.539123 7.077487 0.000000 C13H15N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:19,18,17,16,14,13,11,10,9,8,7,12,15,5,6,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:34OO1ONNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s9s10;s5s6s7;s8;s9;s1s2s4;s13;s14s16;s1;s18;s7;s10;s11;s13;s14;s16;s17;s5;s5;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5931373 0.2569023 0.2204443 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= 10440 NPrTT= 53745 LenC2= 9388 LenP2D= 30620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -892.794591521979 -892.643880462293 0.150711059686 -893.001497961717 -0.357617499424 -893.058505416929 -0.057007455212 -893.141144231387 -0.082638814458 -893.149108570641 -0.007964339254 -893.150286614722 -0.001178044081 -893.150434279838 -0.000147665115 -893.150500672349 -0.000066392511 -893.150470326089 0.000030346260 -893.150469466735 0.000000859353 -893.150470744664 -0.000001277928 -893.150470778195 -0.000000033532 -893.150470839977 -0.000000061782 -893.150470844066 -0.000000004089 -893.150470844257 -0.000000000191 -893.150470844292 -0.000000000035 -893.150470844293 -0.000000000001 -893.150470844 18 8.889127618903e+02 -4.968970115232e+03 1.745204321345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907151. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 6.36D+02 1.70D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.04D+02 2.38D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.66D-01 8.27D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.32D-04 1.63D-03. 79 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.96D-08 2.75D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.56D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.39D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.758 0.588 137.216 -5.554 15.316 144.558 489.513 -16.310 234.608 -14.036 52.939 290.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2657.100S 2018-04-10T05:27:02.000+02:00 -18.81656 -18.78105 -18.75769 -14.05995 -14.01842 -14.00520 -10.05432 -9.96892 -9.96814 -9.96434 -9.93977 -9.91752 -9.91544 -9.90505 -9.90438 -9.90372 -9.90333 -9.90328 -9.90283 -1.01893 -0.95540 -0.93824 -0.89161 -0.84349 -0.78402 -0.75137 -0.72656 -0.70788 -0.70236 -0.66713 -0.63859 -0.60428 -0.56649 -0.55590 -0.53406 -0.52739 -0.49967 -0.48548 -0.47568 -0.46825 -0.45674 -0.43408 -0.42767 -0.41596 -0.41067 -0.40429 -0.39632 -0.38939 -0.37262 -0.37021 -0.36692 -0.36336 -0.35486 -0.35092 -0.33824 -0.33426 -0.32467 -0.31034 -0.30795 -0.29727 -0.28965 -0.26451 -0.25981 -0.24291 -0.24008 -0.22742 -0.21663 -0.18128 -0.17449 -0.06621 -0.03741 -0.02254 -0.00320 0.01634 0.02990 0.03425 0.06927 0.08387 0.09013 0.09427 0.10147 0.10602 0.11263 0.12096 0.12508 0.13330 0.13470 0.13626 0.14647 0.15239 0.15847 0.16673 0.16927 0.17735 0.18785 0.19047 0.19259 0.19875 0.20986 0.23099 0.23822 0.24068 0.24477 0.24951 0.25673 0.26569 0.27165 0.27703 0.28255 0.29120 0.30286 0.30316 0.31502 0.32358 0.33448 0.34430 0.35268 0.35728 0.35948 0.36828 0.37109 0.37318 0.38301 0.39018 0.39794 0.40269 0.40941 0.41534 0.42710 0.42953 0.43213 0.44319 0.46083 0.46749 0.47152 0.47683 0.49330 0.50101 0.51399 0.52257 0.53298 0.54401 0.55947 0.56493 0.58493 0.58734 0.60619 0.61959 0.62995 0.64023 0.65390 0.69111 0.69209 0.70759 0.71996 0.73359 0.74446 0.75971 0.76477 0.79065 0.80568 0.82032 0.83394 0.85550 0.86978 0.87594 0.89553 0.91218 0.92439 0.93429 0.93867 0.94366 0.97010 0.98024 0.98564 1.01506 1.03055 1.04288 1.06508 1.07258 1.08193 1.09847 1.10578 1.12687 1.15719 1.18165 1.19739 1.22147 1.24038 1.27111 1.28976 1.30089 1.34064 1.38510 1.42812 1.47164 1.48472 1.56232 1.60497 1.68285 1.74903 22.30846 22.39344 22.47368 22.48800 22.52511 22.56516 22.58673 22.60417 22.66236 22.68069 22.70757 22.73144 22.79337 31.46153 31.50335 31.55354 41.45260 41.50994 41.55122 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 O O O 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 -0.343159 -0.277677 -0.489241 -0.207151 -0.660572 -0.106598 -0.361672 0.372527 0.376212 -0.162495 -0.403936 0.244663 -0.397271 -0.426663 0.311787 -0.249482 -0.234813 -0.248728 -0.665473 0.277136 0.271807 0.231896 0.234268 0.232247 0.226621 0.225852 0.350671 0.344018 0.223270 0.243339 0.223726 0.261200 0.212838 0.370852 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 O O O N N N C C C C C C C C C C C C C -0.343159 -0.277677 -0.118388 -0.207151 0.034117 -0.106598 -0.084536 0.372527 0.376212 0.109312 -0.172040 0.244663 -0.163003 -0.194416 0.311787 -0.022860 -0.008961 0.217881 0.032291 0.00000 5.33845289e-01 4.24504297e-01 7.15110546e-01 2.56757970e+02 5.87912189e-01 1.37215918e+02 -5.55359642e+00 1.53156566e+01 1.44557859e+02 -4.7057 -0.0006 -0.0003 0.0001 3.6653 7.8615 39.9364 48.1168 53.8078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9142 48.1105 53.7921 67.4540 76.5793 96.9142 124.6904 129.7698 170.8019 212.0898 219.8396 240.7058 285.3717 305.8411 310.7035 335.6929 343.0592 351.7211 365.2544 405.4841 420.5717 488.6850 502.2141 518.0070 540.4246 545.8768 574.5584 617.2911 623.2904 641.5089 677.0263 698.7065 721.0409 749.5117 753.1771 786.0359 791.1616 803.7919 829.9351 838.1964 872.4290 882.8866 902.8228 933.0727 936.7245 949.7867 984.2275 991.5224 1034.3151 1040.3645 1073.7445 1095.0245 1101.5490 1126.1277 1153.2240 1173.8598 1206.4718 1222.7930 1235.6977 1254.1880 1272.7057 1279.6094 1282.1747 1299.7914 1342.6424 1361.7531 1370.4538 1383.8300 1391.3968 1410.8856 1447.3432 1455.5117 1462.9603 1482.1696 1493.6227 1578.5278 1582.3379 1616.1703 1629.9221 1639.5458 1647.9021 2990.6387 3033.7811 3039.2631 3081.3486 3096.3412 3119.7331 3120.1481 3125.2339 3141.8755 3159.8901 3162.7943 3196.6187 3511.3106 3606.1095 3666.6281 4.2701 4.0880 3.5286 4.5937 5.7268 7.0918 4.0466 3.7756 3.5344 1.4410 4.1883 5.2697 5.2825 3.3336 4.0082 4.6858 1.4918 3.7208 2.9655 3.8108 3.2767 4.1968 3.7031 6.0093 1.2579 2.1213 3.0101 2.3186 4.6945 3.2548 8.0717 3.8400 3.5435 3.2806 1.3978 3.7600 1.7022 1.3309 4.1079 4.5934 1.7422 3.5311 4.4500 3.3435 1.3897 1.4753 1.3346 2.8405 2.5180 4.2770 1.5523 2.1625 2.1416 1.5922 1.6559 1.0610 1.7760 1.9281 2.0353 1.5450 2.1518 1.8370 1.1265 1.4999 1.4062 1.3536 3.5956 5.2478 1.2480 2.0976 2.4291 1.0949 1.0477 1.0525 2.9739 1.2940 5.1798 6.5125 6.2477 7.7934 6.7969 1.0364 1.0592 1.0838 1.0981 1.1024 1.0866 1.1061 1.0893 1.0939 1.0891 1.0999 1.0984 1.0442 1.0679 1.1055 0.0040 0.0056 0.0060 0.0123 0.0198 0.0392 0.0371 0.0375 0.0608 0.0382 0.1193 0.1799 0.2535 0.1837 0.2280 0.3111 0.1034 0.2712 0.2331 0.3692 0.3415 0.5905 0.5503 0.9501 0.2165 0.3724 0.5855 0.5205 1.0745 0.7892 2.1798 1.1045 1.0854 1.0858 0.4672 1.3688 0.6278 0.5066 1.6671 1.9014 0.7813 1.6217 2.1370 1.7151 0.7184 0.7841 0.7617 1.6453 1.5871 2.7274 1.0545 1.5278 1.5311 1.1897 1.2975 0.8614 1.5231 1.6986 1.8311 1.4318 2.0536 1.7722 1.0911 1.4930 1.4936 1.4789 3.9787 5.9210 1.4235 2.4601 2.9980 1.3666 1.3211 1.3623 3.9089 1.8998 7.6413 10.0224 9.7793 12.3432 10.8749 5.4613 5.7437 5.8985 6.1430 6.2270 6.2307 6.3446 6.2684 6.3619 6.4072 6.4826 6.6128 7.5851 8.1817 8.7567 0.0963 0.8042 0.0738 1.5664 0.2227 1.6253 3.1409 0.8646 1.7621 2.5709 0.0876 0.9624 1.1957 11.0470 1.6405 15.1005 103.0204 13.6272 61.0536 4.3391 10.8533 1.2000 4.1283 1.9196 180.1103 30.3581 12.6908 7.0761 32.7996 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