Gaussian 09 GINC-KIMIK2063 CBGUSER 000033132 EM64L-G09RevD.01 2-May-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 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,12,13,16,9,14,8,10,11,15,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,4.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:36OO1O1O1NNCCCC3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s1;s4s5s6;s14;s13;s16;s8;s9;s9;s12;s12;s12;s5;s6;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3073.inp" -scrdir="/scratch/" chk=000033132.chk nprocshared=4 mem=3GB #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 000033132 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 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 14 14 14 16 16 16 17 17 18 18 18 8 14 10 11 15 10 15 25 11 15 26 8 9 10 11 12 19 13 20 21 22 23 24 17 27 16 28 29 18 30 31 32 33 34 35 36 1.4195 1.4219 1.2308 1.2307 1.2322 1.3869 1.3896 1.0162 1.3869 1.3898 1.0161 1.5357 1.5392 1.5253 1.5255 1.5157 1.0979 1.4925 1.0976 1.0989 1.0947 1.0963 1.0952 1.3378 1.0863 1.521 1.0962 1.0936 1.518 1.0964 1.0955 1.0844 1.0845 1.0946 1.0947 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 10 10 15 11 11 15 8 8 8 9 9 10 1 1 1 7 7 12 7 7 7 13 13 20 2 2 5 3 3 6 8 8 8 22 22 23 9 9 17 1 1 1 16 16 28 4 4 5 14 14 14 18 18 30 13 13 32 16 16 16 34 34 35 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 14 15 25 25 15 26 26 9 10 11 10 11 11 7 12 19 12 19 19 13 20 21 20 21 21 5 7 7 6 7 7 22 23 24 23 24 24 17 27 27 16 28 29 28 29 29 5 6 6 18 30 31 30 31 31 32 33 33 34 35 36 35 36 36 111.5944 126.9198 116.5417 116.3191 126.9152 116.5421 116.3266 109.2902 109.5241 109.5185 107.0296 107.0234 114.3117 108.6643 109.7788 108.5127 111.3633 110.5382 107.9402 110.777 111.5416 110.1846 111.5392 107.4208 105.1482 122.3056 122.881 114.7139 122.3034 122.8815 114.7155 112.4885 110.9451 112.7837 105.3204 108.1309 106.7368 123.6826 119.0432 116.9751 108.8575 110.0724 111.7617 110.2795 106.5733 109.2391 122.4259 122.4059 115.1217 111.8469 109.5985 109.6075 108.3958 109.6068 107.6869 120.4753 121.5384 117.9858 111.5932 110.1257 111.0401 107.6822 108.2852 107.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 15 15 25 25 10 10 25 25 15 15 26 26 11 11 26 26 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 19 19 19 7 7 20 20 21 21 9 9 27 27 1 1 1 28 28 28 29 29 29 14 14 14 30 30 30 31 31 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 8 8 8 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 7 12 19 16 28 29 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 12 19 1 12 19 1 12 19 13 20 21 13 20 21 13 20 21 2 5 2 5 2 5 3 6 3 6 3 6 22 23 24 22 23 24 22 23 24 17 27 17 27 17 27 32 33 32 33 18 30 31 18 30 31 18 30 31 34 35 36 34 35 36 34 35 36 179.9959 57.9852 -59.7644 179.9986 59.0181 -62.5565 -169.2346 14.2953 5.1528 -171.3173 179.7285 2.1556 5.3302 -172.2427 169.2819 -14.2526 -5.1482 171.3173 -179.7519 -2.1785 -5.3114 172.262 54.3393 175.3805 -64.6364 -62.6178 58.4234 178.4065 171.2858 -67.673 52.3101 64.5085 -60.3766 -176.7642 -176.9676 58.1473 -58.2403 -54.0052 -178.8902 64.7221 30.9341 -152.6186 -87.4376 89.0097 154.245 -29.3076 -30.9544 152.603 87.4108 -89.0318 -154.2683 29.2891 163.164 -79.1483 40.5358 42.7769 160.4646 -79.8513 -78.7307 38.957 158.6411 -120.9455 65.5337 3.9409 -169.5799 118.6676 -54.8532 -176.8849 3.3787 -3.2404 177.0232 -59.3827 60.8595 178.841 61.4708 -178.2871 -60.3055 179.9265 -59.8313 58.1503 62.9483 -177.5174 -57.9676 -57.9942 61.5401 -178.9101 -175.275 -55.7407 63.809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 53082 LenC2= 9597 LenP2D= 31574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.43D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00259 0.00390 0.00489 0.00532 0.00606 0.00812 0.01227 0.01405 0.01744 0.01804 0.01854 0.01858 0.02024 0.02150 0.02905 0.02944 0.03057 0.03470 0.03596 0.04517 0.04760 0.04889 0.04953 0.05338 0.05437 0.05572 0.05644 0.05688 0.05732 0.05825 0.06013 0.06333 0.07912 0.08522 0.09164 0.09880 0.11265 0.12278 0.13060 0.13952 0.14860 0.15289 0.15848 0.15893 0.15961 0.15994 0.16002 0.16015 0.16024 0.16059 0.16205 0.16396 0.17468 0.19808 0.20953 0.21556 0.22035 0.22613 0.23292 0.23726 0.24241 0.24982 0.25239 0.25813 0.27070 0.28771 0.29889 0.30381 0.30629 0.30855 0.32079 0.33703 0.33808 0.33938 0.34004 0.34081 0.34114 0.34153 0.34193 0.34238 0.34266 0.34286 0.34353 0.34427 0.34936 0.35265 0.35394 0.35775 0.39539 0.42573 0.44042 0.44929 0.44969 0.45021 0.47085 0.47469 0.48687 0.58996 0.86949 0.90108 0.90974 RFO step: Lambda=-1.02641143D-07. 1 2 3 0.00133931 0.00000125 0.00000000 0.00000090 0.00000047 0.00000047 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.77341 2.78719 2.36823 2.37984 2.37271 2.67946 2.65073 1.93787 2.65906 2.65984 1.93756 2.95929 3.01842 2.91314 2.91146 2.91251 2.09789 2.86117 2.08405 2.09677 2.08967 2.08642 2.08361 2.56270 2.07695 2.89765 2.10302 2.10040 2.91563 2.09072 2.09501 2.07113 2.07214 2.08572 2.08810 2.09188 1.97281 2.22975 2.03062 2.02010 2.22008 2.03972 2.01972 1.92342 1.97220 1.89077 1.82873 1.86820 1.97702 1.88900 1.93934 1.91074 1.97054 1.84050 1.91063 1.99848 1.84449 1.88389 1.92493 1.91344 1.89505 2.07959 2.17934 2.02140 2.08720 2.15708 2.03652 1.93972 1.92080 1.93126 1.87120 1.91476 1.88435 2.15878 2.04257 2.08126 1.88144 1.90562 1.92223 1.94352 1.91853 1.89264 2.15207 2.14255 1.98819 1.98183 1.88898 1.88453 1.91515 1.91996 1.86973 2.11856 2.12177 2.04285 1.92492 1.93713 1.93881 1.88792 1.89206 1.88133 -2.63070 1.47949 -0.63300 -2.99738 1.17208 -0.90426 -2.98907 0.22961 0.06933 -2.99518 3.12268 0.00978 0.06386 -3.04904 2.98180 -0.23138 -0.06339 3.00662 -3.12291 -0.00984 -0.07677 3.03630 0.82352 2.97778 -1.21997 -1.21570 0.93857 3.02400 2.86208 -1.26684 0.81859 1.04323 -1.07888 -3.10385 -3.11333 1.04775 -0.97722 -1.00934 -3.13144 1.12677 0.62955 -2.59411 -1.46484 1.59470 2.78817 -0.43549 -0.57431 2.64202 1.49953 -1.56733 -2.77690 0.43942 -3.13993 -1.06978 1.01137 1.01710 3.08725 -1.11478 -1.02737 1.04278 3.12394 -2.16723 1.01104 -0.08982 3.08845 1.99598 -1.10894 -3.09025 0.04701 0.01390 -3.13203 -1.09571 1.03520 3.05364 0.99417 3.12509 -1.13966 3.09201 -1.06026 0.95817 1.03032 3.12232 -1.06797 -1.08600 1.00600 3.09890 -3.13878 -1.04678 1.04612 -0.00006 -0.00005 0.00000 0.00000 0.00004 0.00001 0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00003 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00009 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00000 0.00009 -0.00012 0.00006 0.00006 -0.00002 -0.00003 0.00008 0.00000 0.00003 -0.00006 0.00036 0.00046 0.00046 0.00006 -0.00002 -0.00001 -0.00188 -0.00157 -0.00081 -0.00051 0.00085 0.00020 -0.00021 -0.00087 0.00023 0.00047 0.00007 0.00031 -0.00025 0.00040 -0.00008 0.00057 0.00007 -0.00011 -0.00013 0.00034 0.00015 0.00013 0.00027 0.00008 0.00006 -0.00053 -0.00073 -0.00044 -0.00091 -0.00111 -0.00082 -0.00055 -0.00075 -0.00046 0.00272 0.00240 0.00282 0.00251 0.00255 0.00224 -0.00179 -0.00203 -0.00162 -0.00187 -0.00150 -0.00175 -0.00002 0.00018 -0.00018 -0.00001 0.00019 -0.00017 0.00004 0.00024 -0.00012 0.00061 0.00052 0.00087 0.00079 0.00046 0.00038 -0.00019 0.00016 -0.00010 0.00024 0.00029 0.00019 0.00024 0.00035 0.00026 0.00031 0.00037 0.00027 0.00032 0.00000 -0.00003 -0.00007 0.00013 0.00009 0.00005 0.00005 0.00001 -0.00003 2.77320 2.78711 2.36822 2.37981 2.37272 2.67942 2.65077 1.93791 2.65909 2.65989 1.93760 2.95944 3.01822 2.91337 2.91160 2.91256 2.09790 2.86114 2.08405 2.09694 2.08967 2.08653 2.08371 2.56278 2.07697 2.89776 2.10302 2.10049 2.91568 2.09076 2.09501 2.07115 2.07217 2.08573 2.08816 2.09192 1.97290 2.22996 2.03061 2.01996 2.22014 2.03982 2.01958 1.92353 1.97188 1.89066 1.82862 1.86836 1.97732 1.88913 1.93914 1.91088 1.97049 1.84047 1.91065 1.99888 1.84452 1.88385 1.92488 1.91333 1.89480 2.07957 2.17920 2.02154 2.08713 2.15700 2.03668 1.93995 1.92077 1.93132 1.87126 1.91472 1.88405 2.15891 2.04256 2.08114 1.88138 1.90566 1.92220 1.94360 1.91851 1.89262 2.15208 2.14256 1.98819 1.98190 1.88887 1.88453 1.91510 1.91995 1.86982 2.11845 2.12183 2.04290 1.92490 1.93710 1.93890 1.88791 1.89208 1.88127 -2.63034 1.47995 -0.63254 -2.99733 1.17206 -0.90427 -2.99095 0.22804 0.06852 -2.99568 3.12354 0.00998 0.06364 -3.04991 2.98203 -0.23091 -0.06332 3.00693 -3.12317 -0.00944 -0.07686 3.03687 0.82359 2.97767 -1.22010 -1.21536 0.93872 3.02414 2.86234 -1.26676 0.81866 1.04270 -1.07961 -3.10428 -3.11424 1.04664 -0.97804 -1.00989 -3.13220 1.12631 0.63227 -2.59171 -1.46201 1.59720 2.79072 -0.43325 -0.57609 2.63999 1.49791 -1.56920 -2.77841 0.43767 -3.13996 -1.06961 1.01119 1.01709 3.08744 -1.11495 -1.02733 1.04301 3.12382 -2.16663 1.01156 -0.08894 3.08924 1.99644 -1.10856 -3.09044 0.04716 0.01379 -3.13179 -1.09543 1.03539 3.05388 0.99452 3.12534 -1.13936 3.09237 -1.05999 0.95849 1.03032 3.12229 -1.06804 -1.08588 1.00609 3.09895 -3.13873 -1.04676 1.04610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.006721 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.232659e-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 R36 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 14 14 14 16 16 16 17 17 18 18 18 8 14 10 11 15 10 15 25 11 15 26 8 9 10 11 12 19 13 20 21 22 23 24 17 27 16 28 29 18 30 31 32 33 34 35 36 1.4676 1.4749 1.2532 1.2594 1.2556 1.4179 1.4027 1.0255 1.4071 1.4075 1.0253 1.566 1.5973 1.5416 1.5407 1.5412 1.1102 1.5141 1.1028 1.1096 1.1058 1.1041 1.1026 1.3561 1.0991 1.5334 1.1129 1.1115 1.5429 1.1064 1.1086 1.096 1.0965 1.1037 1.105 1.107 -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 = 0.0001|-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 A58 A59 A60 A61 A62 A63 A64 8 10 10 15 11 11 15 8 8 8 9 9 10 1 1 1 7 7 12 7 7 7 13 13 20 2 2 5 3 3 6 8 8 8 22 22 23 9 9 17 1 1 1 16 16 28 4 4 5 14 14 14 18 18 30 13 13 32 16 16 16 34 34 35 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 14 15 25 25 15 26 26 9 10 11 10 11 11 7 12 19 12 19 19 13 20 21 20 21 21 5 7 7 6 7 7 22 23 24 23 24 24 17 27 27 16 28 29 28 29 29 5 6 6 18 30 31 30 31 31 32 33 33 34 35 36 35 36 36 113.0338 127.7552 116.3458 115.7431 127.2009 116.8674 115.7216 110.2037 112.9985 108.3332 104.7786 107.0402 113.2751 108.2317 111.1158 109.4774 112.9037 105.4527 109.4708 114.5046 105.6817 107.9391 110.2902 109.6323 108.5784 119.1517 124.8672 115.8179 119.5879 123.5914 116.6838 111.1376 110.0538 110.653 107.2118 109.7074 107.9653 123.6893 117.0306 119.2474 107.7984 109.1839 110.1357 111.3557 109.9235 108.44 123.3047 122.759 113.9149 113.5506 108.2305 107.9754 109.73 110.0055 107.1276 121.3847 121.5684 117.0464 110.2898 110.9894 111.0858 108.1696 108.4069 107.7925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 15 15 25 25 10 10 25 25 15 15 26 26 11 11 26 26 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 19 19 19 7 7 20 20 21 21 9 9 27 27 1 1 1 28 28 28 29 29 29 14 14 14 30 30 30 31 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 8 8 8 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 7 12 19 16 28 29 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 12 19 1 12 19 1 12 19 13 20 21 13 20 21 13 20 21 2 5 2 5 2 5 3 6 3 6 3 6 22 23 24 22 23 24 22 23 24 17 27 17 27 17 27 32 33 32 33 18 30 31 18 30 31 18 30 31 34 35 36 34 35 36 34 35 -150.728 84.7687 -36.2684 -171.7374 67.1551 -51.8101 -171.261 13.1557 3.9724 -171.6109 178.9166 0.5606 3.6587 -174.6973 170.8447 -13.2568 -3.6319 172.2666 -178.9298 -0.5636 -4.3988 173.9674 47.1839 170.6144 -69.8991 -69.6544 53.776 173.2625 163.985 -72.5845 46.902 59.7726 -61.8152 -177.8374 -178.3806 60.0316 -55.9906 -57.8307 -179.4185 64.5593 36.0704 -148.6314 -83.9289 91.3693 159.7502 -24.9516 -32.9054 151.3766 85.9168 -89.8012 -159.1049 25.1771 -179.9049 -61.2941 57.9474 58.2757 176.8864 -63.872 -58.864 59.7468 178.9883 -124.1733 57.9281 -5.146 176.9554 114.361 -63.5376 -177.0585 2.6932 0.7962 -179.4521 -62.7796 59.3127 174.9606 56.9619 179.0542 -65.2979 177.159 -60.7487 54.8992 59.0329 178.8959 -61.1899 -62.2234 57.6395 177.5537 -179.8388 -59.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:17,18,12,13,16,9,14,8,10,11,15,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,4.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:36OO1O1O1NNCCCC3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s1;s4s5s6;s14;s13;s16;s8;s9;s9;s12;s12;s12;s5;s6;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.654717 0.000000 4.160387 4.695712 0.000000 6.332571 4.588795 4.588667 0.000000 4.263363 2.294075 4.034511 2.299084 0.000000 4.827266 4.034532 2.293953 2.299024 2.345728 0.000000 2.401819 2.424853 2.424907 4.115618 2.453380 2.453515 0.000000 1.419527 2.814858 2.814932 5.495355 3.711718 3.711696 1.535706 0.000000 2.807772 3.176588 3.176311 4.663688 3.197210 3.197458 1.539221 2.507861 0.000000 2.888917 1.230775 3.681087 3.596116 1.386891 2.817076 1.525347 2.500162 2.463958 0.000000 3.734589 3.681126 1.230675 3.596062 2.817079 1.386877 1.525494 2.500196 2.463978 2.563161 0.000000 2.401749 3.096286 3.264505 5.678951 3.992140 4.058254 2.520205 1.515663 3.864183 2.946452 3.043820 0.000000 3.440769 4.540560 2.963939 5.594359 4.489065 3.774149 2.495287 2.990455 1.492465 3.803415 2.829992 4.404918 0.000000 1.421889 3.794515 5.021440 7.630708 5.568187 6.033863 3.692924 2.350003 4.132043 4.191209 4.844615 2.795239 4.472786 0.000000 5.123764 3.588605 3.588674 1.232231 1.389623 1.389803 2.889070 4.266122 3.567717 2.483931 2.484029 4.531564 4.545079 6.417393 0.000000 2.394428 4.365721 6.405860 8.605290 6.412316 7.217738 4.790042 3.680671 4.932282 5.036320 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2.130595 4.804481 5.052123 8.242428 6.299818 6.400080 4.169959 2.661560 4.705984 4.946944 5.092103 2.893752 4.769772 1.111482 6.998902 2.179026 4.744458 3.526823 2.684391 4.445047 5.790049 3.789274 2.286845 3.431113 6.978026 7.134496 5.318071 1.804547 0.000000 2.645845 4.566627 6.767791 8.907117 6.650996 7.516445 5.045018 3.974026 5.225342 5.249525 6.405348 4.331110 5.668300 2.153301 7.713997 1.106364 5.435703 2.181068 4.476841 4.462758 6.174062 5.427254 4.035824 4.251495 7.045367 8.426754 6.546458 3.094599 2.494533 0.000000 3.383238 5.959646 7.060266 9.936265 7.809002 8.250125 5.796176 4.580457 5.766910 6.395509 6.981514 5.130740 5.740525 2.151632 8.697226 1.108631 5.178117 2.186300 4.663583 5.116868 6.807479 6.129859 4.641436 5.392570 8.352171 9.062424 6.548814 2.544531 2.453236 1.782005 0.000000 4.524607 6.458089 4.744789 7.919305 6.747343 6.015551 4.621941 4.620770 3.531514 5.910874 4.976716 6.089120 2.142043 4.485789 6.873725 5.224924 1.095993 4.771116 4.008015 3.745852 4.129428 6.466324 6.368825 6.790911 7.594809 6.442077 2.464029 3.560616 5.283064 6.173089 5.633551 0.000000 3.405443 5.219985 5.094658 7.582637 5.986965 5.936946 4.011299 3.996309 2.789536 4.976372 4.914132 5.503203 2.144391 3.545423 6.477960 3.929455 1.096529 3.169512 3.812530 2.448860 3.503615 6.136507 5.826566 5.956551 6.688496 6.616940 3.109836 2.947889 4.571865 4.775214 4.549855 1.869896 0.000000 2.654449 4.176253 6.380764 8.092929 5.939002 6.832763 4.415675 4.025685 3.826109 4.668399 5.858092 5.091096 4.251177 2.827183 6.955575 2.186253 3.828268 1.103713 4.470208 2.816992 4.593662 6.074409 5.268500 5.084278 6.338529 7.754069 5.318295 3.163724 3.850153 2.537187 3.102628 4.687841 2.902735 0.000000 3.969251 5.729279 7.882900 9.852775 7.656395 8.544048 6.076236 5.414453 5.555127 6.346910 7.488679 6.292820 5.765643 3.528362 8.704130 2.196088 5.073323 1.104976 5.744857 4.585195 6.355870 7.341089 6.197857 6.289879 8.012991 9.451524 6.801041 3.849246 4.358985 2.518910 2.539084 5.701788 4.076102 1.788787 0.000000 3.424900 5.694091 6.732846 9.249485 7.245925 7.672388 5.296485 4.664729 4.574414 5.961493 6.524353 5.823150 4.385124 2.857496 8.068973 2.198819 3.486492 1.106978 4.698734 3.800682 5.448871 6.748234 5.779691 6.103742 7.795676 8.481403 5.360331 2.664004 3.852248 3.107759 2.541327 3.980326 2.543947 1.793091 1.787151 0.000000 0.6985448 0.2708678 0.2500987 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 53082 LenC2= 9557 LenP2D= 31278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.65D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -876.830176235805 -876.954141518749 -0.123965282944 -877.156198547567 -0.202057028818 -876.050927301078 1.105271246489 -877.282121197256 -1.231193896178 -877.349118780393 -0.066997583137 -877.363469081140 -0.014350300747 -877.364177282719 -0.000708201579 -877.364210395192 -0.000033112473 -877.364217910189 -0.000007514997 -877.364094918300 0.000122991888 -877.364094803309 0.000000114991 -877.364095193898 -0.000000390589 -877.364095666099 -0.000000472201 -877.364095697999 -0.000000031900 -877.364095700702 -0.000000002703 -877.364095700818 -0.000000000116 -877.364095700884 -0.000000000066 -877.364095700897 -0.000000000013 -877.364095701 19 8.745592705938e+02 -4.957856338844e+03 1.751961749211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.75179469e-01 2.50395853e-01 2.04545006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 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 -0.005038662 0.001493371 -0.026165685 -0.010835786 -0.030502846 -0.012750090 -0.000730663 0.025419423 0.029060264 0.034899686 -0.005379415 -0.008745835 0.004173477 -0.005669323 -0.004553786 0.003341875 0.007399302 0.004488705 -0.005688023 -0.007991492 0.003779606 0.008968480 -0.004084950 0.015560388 0.005738552 0.011365691 -0.015063709 -0.000008122 0.021036765 0.010151915 -0.008698005 -0.022959895 -0.019537258 0.004726562 -0.008057455 0.021055536 0.001770203 0.007206467 -0.007967129 -0.022966501 -0.011156320 -0.000482418 -0.012800347 -0.000533893 0.001598243 0.003102150 0.002318601 -0.004692193 -0.011020299 0.006258161 -0.001240684 -0.005280105 0.002748643 -0.007834861 0.004711907 0.010976340 0.001023547 -0.005479862 -0.003712569 0.004918249 0.008382100 -0.001944484 -0.003387425 0.006615645 0.001826945 0.002247304 -0.002423618 0.001022879 0.004146435 0.000852461 -0.003828455 -0.005553815 0.004266251 -0.005581281 -0.004245697 0.007573271 0.003005788 0.002047106 0.007352104 0.000169629 0.005703991 -0.003481158 0.010174419 0.007244772 0.003432154 -0.004408093 0.009368097 0.002683002 -0.006832939 0.000459403 -0.004871559 -0.001652946 0.006030594 -0.003186387 0.007481552 0.001188971 -0.007539902 -0.003181710 -0.002688423 0.005247166 0.000477539 -0.001974118 -0.005804834 -0.000441470 -0.005281805 -0.001983214 0.007538021 0.002091806 0.034899686 0.009801339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.387228231389 -877.387263358289 -0.000035126900 -877.387263171146 0.000000187143 -877.387263510914 -0.000000339768 -877.387263603539 -0.000000092625 -877.387263613873 -0.000000010334 -877.387263614765 -0.000000000892 -877.387263614788 -0.000000000023 -877.387263614769 0.000000000019 -877.387263615 9 8.732620773499e+02 -4.897940857988e+03 1.722815056625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781519 -18.779546 -18.775835 -18.759378 -14.078086 -14.074451 -10.075683 -10.048572 -10.044482 -9.967047 -9.964289 -9.940552 -9.930280 -9.918199 -9.904200 -9.894993 -9.891068 -9.879877 -1.018037 -0.992513 -0.988514 -0.932114 -0.903404 -0.865565 -0.776925 -0.719227 -0.702872 -0.673109 -0.642915 -0.620401 -0.616523 -0.611831 -0.577378 -0.541594 -0.527351 -0.512074 -0.505530 -0.469726 -0.464496 -0.436047 -0.431444 -0.423100 -0.412114 -0.410527 -0.404605 -0.403558 -0.392410 -0.381157 -0.377029 -0.370398 -0.364989 -0.357233 -0.352882 -0.339831 -0.329268 -0.324231 -0.314425 -0.309336 -0.296464 -0.293076 -0.275170 -0.271629 -0.268927 -0.267394 -0.246239 -0.238605 -0.228067 -0.204111 -0.103753 -0.067003 -0.038548 -0.011701 0.036867 0.049805 0.067442 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0.00983 -0.00384 -0.00952 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 O 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 H 1S 2S 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 35 H 1S 2S 36 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 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 O 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 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S 1.13238 0.85936 0.93935 0.94550 0.93331 1.31835 1.15989 0.16104 0.45115 0.39006 1.13255 0.85910 0.97939 0.85848 1.22621 1.08466 1.05778 0.36072 0.27197 0.34810 1.13253 0.85912 0.97508 0.86704 1.31387 1.03308 1.02548 0.44041 0.30182 0.26790 1.13254 0.85915 0.97829 0.85042 1.03959 1.19888 1.13514 0.22557 0.41273 0.38873 1.15919 0.83104 0.83220 0.72246 0.97666 1.05057 1.09560 0.04711 0.28592 0.37950 1.15918 0.83104 0.83080 0.72662 0.99227 1.06138 1.07195 0.11074 0.29797 0.29295 1.17435 0.81380 0.72426 0.60081 0.87973 0.84974 0.86515 0.03335 -0.00283 -0.00158 1.17445 0.81401 0.73920 0.59508 0.75952 0.94217 0.83893 -0.01273 0.10540 0.04370 1.17431 0.81405 0.72528 0.70630 0.93862 0.86574 0.85340 0.22219 0.08698 0.13763 1.17457 0.81390 0.79042 0.27768 0.82440 0.86597 0.77694 0.05613 0.11052 0.15573 1.17456 0.81393 0.78875 0.28758 0.86031 0.79795 0.81224 0.10095 0.13602 0.08662 1.17421 0.81429 0.72309 0.71047 0.92133 0.89806 0.90397 0.22157 0.17709 0.19089 1.17447 0.81409 0.76192 0.44588 0.91151 0.86114 0.80317 0.01992 0.04493 0.17241 1.17444 0.81415 0.74661 0.61396 0.74806 0.93328 0.89377 0.01995 0.15992 0.11980 1.17446 0.81443 0.79580 0.13094 0.87313 0.82131 0.81035 0.07090 0.18830 0.16868 1.17429 0.81426 0.72665 0.61259 0.88441 0.91371 0.86282 0.13032 0.18633 0.07369 1.17446 0.81422 0.75550 0.61577 0.90112 0.90913 0.79538 0.14173 0.22580 0.26565 1.17425 0.81440 0.72562 0.68077 0.92853 0.90316 0.87132 0.23841 0.19711 0.14546 0.51210 0.24780 0.50510 0.21636 0.51034 0.26762 0.50873 0.26507 0.51047 0.27135 0.50762 0.23667 0.48036 0.15378 0.48014 0.15533 0.51383 0.24170 0.51393 0.29209 0.51738 0.29571 0.51114 0.27067 0.51220 0.29801 0.51256 0.26725 0.51289 0.26002 0.50912 0.25296 0.51133 0.27261 0.51151 0.29276 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 O O O O N N 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 -0.290394 -0.178945 -0.216323 -0.221050 -0.380241 -0.374892 0.063216 0.000273 -0.524492 0.153746 0.141099 -0.734973 -0.009418 -0.223935 0.151692 -0.379073 -0.598756 -0.679035 0.240098 0.278542 0.222043 0.226200 0.218185 0.255709 0.365855 0.364528 0.244468 0.193983 0.186908 0.218194 0.189789 0.220197 0.227091 0.237916 0.216065 0.195731 0.00000 -6.20532635e-01 4.60548430e-01 2.50778536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5772 1.1706 0.6374 2.0650 -111.5850 -110.5248 -109.1954 -1.8007 -0.6272 -4.6332 -1.1499 -0.0897 1.2397 -1.8007 -0.6272 -4.6332 -75.4981 8.8550 -10.0029 20.0519 15.2883 29.5191 8.0697 -17.6854 -0.3804 5.3382 -4570.3114 -1230.0619 -888.9334 178.6855 122.2639 8.5785 25.8663 -47.9093 10.6267 -846.0075 -822.8161 -383.4696 21.2069 -29.0785 6.3919 0 -877.3872636 6.741E-9 2.459E-5 -0.8549445,-0.066724,0.9216685,-1.3388047,-0.4662724,-3.4446831 C01 [X(C12H18N2O4)] -0.6205326 0.4605484 0.2507785 @ -0.000001944 0.000034753 0.000060119 -0.000015650 0.000019757 -0.000022168 0.000013241 -0.000002463 0.000000408 0.000031975 0.000000769 -0.000017929 -0.000030782 -0.000003436 0.000018419 -0.000001688 0.000024714 0.000022477 -0.000063405 0.000069302 -0.000059479 -0.000050689 -0.000054435 -0.000021039 0.000014044 -0.000023204 0.000098738 -0.000003395 -0.000062832 0.000005210 -0.000002801 0.000006924 0.000026449 0.000023396 0.000020816 0.000016125 -0.000011107 -0.000012637 -0.000049616 0.000056843 -0.000013071 -0.000053699 0.000012420 -0.000025910 0.000022818 -0.000021444 -0.000019138 -0.000023571 -0.000019123 0.000012998 0.000003860 0.000018343 0.000011751 -0.000008680 0.000011779 0.000010521 0.000001433 0.000004983 0.000009253 -0.000009370 0.000031348 -0.000002511 -0.000015803 0.000000733 -0.000005374 -0.000005954 -0.000032256 -0.000007609 -0.000000023 -0.000007496 -0.000023405 -0.000004860 0.000017157 -0.000013045 -0.000005427 0.000021666 -0.000003308 0.000001481 0.000014605 0.000010739 -0.000001659 -0.000005240 0.000009116 0.000010609 -0.000001244 -0.000000339 0.000032002 0.000002304 -0.000003696 -0.000001799 -0.000003102 0.000017719 0.000002924 0.000009481 0.000008364 0.000008889 -0.000009737 -0.000013387 -0.000007536 0.000012237 0.000005980 -0.000003739 -0.000011590 0.000000658 -0.000010244 -0.000003864 0.000015664 -0.000009367 236.13939999999985 AuxInfo=1/0/N:17,18,12,13,16,9,14,8,10,11,15,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,4.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:36OO1O1O1NNCCCC3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s1;s4s5s6;s14;s13;s16;s8;s9;s9;s12;s12;s12;s5;s6;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000033132 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,12,13,16,9,14,8,10,11,15,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,4.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:36OO1O1O1NNCCCC3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s1;s4s5s6;s14;s13;s16;s8;s9;s9;s12;s12;s12;s5;s6;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30022.inp" -scrdir="/scratch/" chk=000033132-Freq.chk nprocshared=8 mem=31GB #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 000033132 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 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (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| 0.000141 0.000037 0.027221 0.008133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.788619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.4764903085 216 504 216 68 68 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 36 36 36 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 0 236.13939999999985 AuxInfo=1/0/N:17,18,12,13,16,9,14,8,10,11,15,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,4.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:36OO1O1O1NNCCCC3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s1;s4s5s6;s14;s13;s16;s8;s9;s9;s12;s12;s12;s5;s6;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960186 0.000000 4.196499 4.824203 0.000000 6.556541 4.640523 4.639593 0.000000 4.476386 2.304816 4.079827 2.340555 0.000000 4.941187 4.088028 2.305624 2.338841 2.355721 0.000000 2.458521 2.481093 2.471164 4.226842 2.508140 2.510127 0.000000 1.467627 2.995843 2.853889 5.612533 3.811441 3.764885 1.565987 0.000000 2.826592 3.195498 3.244128 4.821124 3.270425 3.297355 1.597278 2.594478 0.000000 3.079736 1.253213 3.739609 3.670649 1.417906 2.846303 1.541566 2.591357 2.486748 0.000000 3.781513 3.742920 1.259360 3.656167 2.831545 1.407116 1.540679 2.518689 2.523348 2.574317 0.000000 2.481751 3.274733 3.426902 5.813240 4.105393 4.173191 2.589661 1.541234 3.980761 3.051333 3.152190 0.000000 3.375504 4.611995 3.153682 5.829563 4.620838 3.981035 2.617214 3.109741 1.514063 3.883523 3.011953 4.597630 0.000000 1.474915 4.386144 4.937631 7.930906 5.924020 6.138054 3.741822 2.454226 3.945230 4.539221 4.846206 3.211443 4.008186 0.000000 5.316066 3.628133 3.629683 1.255583 1.402703 1.407527 2.974887 4.363087 3.693066 2.532509 2.521118 4.654897 4.749616 6.678548 0.000000 2.430883 4.888766 6.377708 8.933409 6.767218 7.352689 4.859653 3.768044 4.826637 5.356267 6.148148 4.427504 4.999569 1.533370 7.707284 0.000000 3.641032 5.399965 4.312591 7.138827 5.792519 5.331773 3.715611 3.820081 2.531658 4.906282 4.300825 5.343703 1.356123 3.854951 6.055619 4.587277 0.000000 2.986475 5.036663 6.794793 8.981486 6.836441 7.546921 5.077496 4.393509 4.573712 5.505005 6.445374 5.379844 4.728236 2.573378 7.802781 1.542884 4.095332 0.000000 2.114923 4.057435 2.413331 6.090596 4.574997 3.973724 2.147363 1.110154 2.848513 3.499446 2.578938 2.179104 2.791871 2.545328 4.863050 4.032332 3.416611 4.667700 0.000000 2.428312 2.904138 4.196142 5.513071 3.653933 4.225958 2.172506 2.783559 1.102829 2.646826 3.454398 4.154247 2.160249 3.544297 4.396751 4.115542 2.652164 3.675991 3.234362 0.000000 3.847249 3.469057 3.644385 4.179838 2.953966 3.057076 2.207754 3.538983 1.109565 2.648657 2.768175 4.777886 2.156940 5.034599 3.217758 5.836906 3.209824 5.448378 3.830756 1.796410 0.000000 3.443385 3.868857 2.947385 5.406420 4.097507 3.712518 2.842480 2.197133 4.356557 3.362686 2.832149 1.105808 4.890538 4.157254 4.336564 5.469806 5.799775 6.390652 2.525710 4.768048 5.019699 0.000000 2.753434 4.144529 4.126650 6.904474 5.197436 5.197836 3.541414 2.182063 4.771132 4.085654 4.090146 1.104083 5.183868 2.960698 5.751097 4.138800 5.724313 5.336671 2.514129 4.842057 5.674056 1.778863 0.000000 2.735972 2.643347 4.214857 5.665460 3.778538 4.427395 2.878197 2.188581 4.273069 2.747414 3.656750 1.102602 5.176004 3.665700 4.571893 4.595426 5.936079 5.487492 3.100038 4.281860 4.953399 1.805783 1.784854 0.000000 5.125459 2.490633 5.098222 2.541421 1.025476 3.275009 3.430332 4.634918 4.072773 2.086292 3.854439 4.806790 5.496108 6.594460 2.066085 7.281717 6.601631 7.293136 5.487566 4.274673 3.670959 4.856776 5.868760 4.281186 0.000000 5.823052 5.105023 2.499634 2.536494 3.273408 1.025310 3.434014 4.567541 4.115962 3.868269 2.082128 4.903234 4.547397 6.928082 2.070035 8.212986 5.893406 8.429391 4.599799 5.116467 3.822280 4.277347 5.865129 5.249538 4.104496 0.000000 4.134598 5.242553 2.581910 5.649573 4.841395 3.646501 2.953140 3.517024 2.238945 4.320985 2.753738 4.852801 1.099073 4.720108 4.652174 5.874006 2.122138 5.742861 2.987770 3.129174 2.614088 4.905743 5.456320 5.547079 5.788883 3.986870 0.000000 2.119571 5.052246 4.708352 8.127335 6.294625 6.168522 3.909870 2.767335 3.841859 4.985519 4.816751 3.785993 3.485139 1.112872 6.878381 2.198302 3.117324 2.829275 2.429947 3.593547 4.942015 4.559368 3.585863 4.436041 7.060091 6.865537 4.125916 0.000000 2.130595 4.804481 5.052124 8.242428 6.299818 6.400080 4.169959 2.661559 4.705984 4.946944 5.092103 2.893752 4.769771 1.111481 6.998901 2.179026 4.744457 3.526822 2.684390 4.445047 5.790049 3.789274 2.286845 3.431113 6.978026 7.134496 5.318070 1.804547 0.000000 2.645846 4.566627 6.767792 8.907117 6.650996 7.516446 5.045019 3.974026 5.225343 5.249526 6.405348 4.331111 5.668300 2.153301 7.713996 1.106364 5.435703 2.181067 4.476842 4.462758 6.174062 5.427254 4.035824 4.251495 7.045368 8.426754 6.546458 3.094598 2.494533 0.000000 3.383239 5.959646 7.060267 9.936265 7.809002 8.250125 5.796176 4.580457 5.766910 6.395510 6.981514 5.130740 5.740526 2.151632 8.697225 1.108632 5.178117 2.186300 4.663584 5.116868 6.807480 6.129859 4.641436 5.392569 8.352172 9.062424 6.548814 2.544531 2.453236 1.782005 0.000000 4.524606 6.458088 4.744789 7.919305 6.747343 6.015551 4.621941 4.620770 3.531514 5.910874 4.976716 6.089120 2.142044 4.485789 6.873725 5.224924 1.095993 4.771116 4.008016 3.745852 4.129428 6.466324 6.368825 6.790910 7.594809 6.442077 2.464029 3.560616 5.283063 6.173089 5.633551 0.000000 3.405443 5.219985 5.094659 7.582637 5.986965 5.936947 4.011299 3.996310 2.789536 4.976372 4.914132 5.503204 2.144391 3.545424 6.477960 3.929455 1.096529 3.169512 3.812531 2.448860 3.503615 6.136508 5.826566 5.956552 6.688497 6.616940 3.109836 2.947890 4.571865 4.775214 4.549856 1.869896 0.000000 2.654448 4.176253 6.380764 8.092929 5.939001 6.832762 4.415674 4.025685 3.826108 4.668399 5.858092 5.091096 4.251177 2.827183 6.955574 2.186252 3.828267 1.103713 4.470208 2.816992 4.593663 6.074408 5.268499 5.084276 6.338529 7.754068 5.318294 3.163724 3.850153 2.537187 3.102628 4.687841 2.902735 0.000000 3.969251 5.729279 7.882900 9.852775 7.656395 8.544048 6.076236 5.414452 5.555127 6.346910 7.488678 6.292820 5.765643 3.528362 8.704130 2.196087 5.073322 1.104976 5.744857 4.585195 6.355871 7.341089 6.197856 6.289878 8.012990 9.451524 6.801041 3.849245 4.358984 2.518910 2.539084 5.701787 4.076102 1.788787 0.000000 3.424900 5.694091 6.732847 9.249485 7.245925 7.672388 5.296485 4.664728 4.574414 5.961493 6.524353 5.823149 4.385123 2.857496 8.068973 2.198819 3.486492 1.106978 4.698734 3.800682 5.448871 6.748233 5.779690 6.103741 7.795676 8.481403 5.360331 2.664004 3.852248 3.107758 2.541328 3.980326 2.543947 1.793091 1.787150 0.000000 C12H18N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:17,18,12,13,16,9,14,8,10,11,15,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,4.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:36OO1O1O1NNCCCC3C3CC3CC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s1;s4s5s6;s14;s13;s16;s8;s9;s9;s12;s12;s12;s5;s6;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6985449 0.2708678 0.2500987 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= 53082 LenC2= 9557 LenP2D= 31278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.65D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -876.863472389048 -876.360671451606 0.502800937442 -877.072360777557 -0.711689325951 -877.379043728721 -0.306682951164 -877.383735344756 -0.004691616035 -877.386896075342 -0.003160730586 -877.387075172648 -0.000179097306 -877.387157638823 -0.000082466176 -877.387173496326 -0.000015857503 -877.387234955794 -0.000061459468 -877.387234798687 0.000000157107 -877.387235553814 -0.000000755127 -877.387235704040 -0.000000150225 -877.387235759339 -0.000000055299 -877.387235764304 -0.000000004965 -877.387235764657 -0.000000000352 -877.387235764636 0.000000000020 -877.387235764623 0.000000000014 -877.387235765 18 8.732622216057e+02 -4.897941218581e+03 1.722815270902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 4160749568 MDV= 3885952829 LenX= 3885952829 LenY= 3885905732 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754416. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.18D+02 6.41D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.66D+02 2.07D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 6.95D-01 9.04D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 6.56D-04 2.87D-03. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.54D-07 2.80D-05. 8 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.02D-11 3.42D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.51D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.56D-15 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.057 -7.816 140.558 -0.477 8.806 125.250 356.088 -9.338 251.625 -9.222 44.851 223.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2043.400S Tue May 2 22:34:41 2017 -18.78152 -18.77955 -18.77583 -18.75936 -14.07809 -14.07445 -10.07568 -10.04857 -10.04448 -9.96705 -9.96428 -9.94055 -9.93028 -9.91819 -9.90419 -9.89499 -9.89107 -9.87988 -1.01804 -0.99251 -0.98851 -0.93211 -0.90341 -0.86556 -0.77692 -0.71922 -0.70287 -0.67311 -0.64291 -0.62040 -0.61652 -0.61183 -0.57738 -0.54159 -0.52735 -0.51207 -0.50553 -0.46972 -0.46450 -0.43604 -0.43144 -0.42310 -0.41211 -0.41053 -0.40460 -0.40356 -0.39241 -0.38116 -0.37703 -0.37040 -0.36499 -0.35723 -0.35288 -0.33983 -0.32927 -0.32423 -0.31442 -0.30934 -0.29646 -0.29308 -0.27517 -0.27163 -0.26893 -0.26739 -0.24624 -0.23860 -0.22807 -0.20410 -0.10375 -0.06700 -0.03855 -0.01170 0.03687 0.04981 0.06745 0.07111 0.08728 0.09021 0.09275 0.09899 0.10704 0.11435 0.12034 0.12396 0.12699 0.13518 0.13829 0.14320 0.15315 0.15434 0.15608 0.16303 0.16945 0.17245 0.17977 0.18342 0.18825 0.19697 0.20104 0.20476 0.21691 0.23084 0.23306 0.24335 0.24913 0.25404 0.27166 0.28004 0.28286 0.28869 0.29205 0.29460 0.29732 0.30395 0.31141 0.31638 0.32546 0.33482 0.34532 0.34882 0.35573 0.36521 0.37338 0.39678 0.40842 0.41050 0.41353 0.42048 0.43451 0.43906 0.44519 0.45892 0.46596 0.47255 0.48581 0.49259 0.50221 0.51678 0.53606 0.53882 0.54777 0.55985 0.56881 0.58309 0.58884 0.60756 0.63784 0.65431 0.68500 0.69702 0.73454 0.75282 0.77609 0.78889 0.80069 0.81119 0.82213 0.83328 0.84913 0.86183 0.86754 0.87901 0.88923 0.90059 0.90930 0.93277 0.93516 0.97370 0.99201 0.99659 1.01820 1.02773 1.05305 1.06055 1.06985 1.08152 1.09160 1.11942 1.12540 1.14340 1.15267 1.16496 1.17415 1.17859 1.21694 1.24259 1.27299 1.28595 1.30112 1.36916 1.37865 1.39195 1.39815 1.48899 1.61174 1.70581 1.73875 1.83280 22.30880 22.37528 22.46081 22.48165 22.50620 22.55393 22.60258 22.63922 22.64704 22.65275 22.66594 22.69525 31.43451 31.45574 41.50089 41.53170 41.54872 41.58084 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 O O O O N N 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 -0.290445 -0.178954 -0.216359 -0.221058 -0.380248 -0.374957 0.062903 0.000467 -0.524242 0.153818 0.141246 -0.734994 -0.009512 -0.223918 0.151720 -0.379078 -0.598729 -0.679045 0.240042 0.278506 0.222028 0.226197 0.218199 0.255707 0.365855 0.364522 0.244475 0.193963 0.186914 0.218199 0.189794 0.220200 0.227065 0.237920 0.216065 0.195733 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 O O O O N N C C C C C C C C C C C C -0.290445 -0.178954 -0.216359 -0.221058 -0.014393 -0.010435 0.062903 0.240508 -0.023708 0.153818 0.141246 -0.034891 0.234963 0.156960 0.151720 0.028915 -0.151464 -0.029326 0.00000 -6.35476474e-01 4.38194424e-01 2.53386741e-01 2.03057213e+02 -7.81601927e+00 1.40558053e+02 -4.76642295e-01 8.80645929e+00 1.25249631e+02 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