Gaussian 09 GINC-KIMIK2030 CBGUSER 000198428 EM64L-G09RevD.01 3-Nov-2017 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 278.15619999999984 0 1 AuxInfo=1/0/N:21,10,12,17,9,13,18,14,11,15,16,20,19,8,7,6,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:34OOO1OO1NNNC3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s6s10;s9;s7s13;s2s11;s1s14s15;s13;s7s17;s3s6s8;s4s5s18;s1;s10;s10;s12;s12;s17;s7;s2;s8;s8;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5878.inp" -scrdir="/scratch/" chk=000198428.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 000198428 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 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 15.9949146 15.9949146 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 0 0 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 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 17 17 18 21 21 21 16 21 15 28 19 20 34 20 11 12 19 14 18 27 19 29 30 10 11 13 12 22 23 15 24 25 14 17 16 16 18 26 20 31 32 33 1.3891 1.4576 1.3591 1.0092 1.2148 1.3868 0.9943 1.2077 1.4468 1.5171 1.4541 1.3845 1.4172 1.0065 1.4106 1.0138 1.0095 1.5005 1.3961 1.4066 1.5515 1.1055 1.1068 1.4288 1.1103 1.1062 1.4476 1.4269 1.4173 1.3992 1.3953 1.0753 1.4575 1.0923 1.0936 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 15 20 11 11 12 14 14 18 19 19 29 10 10 11 9 9 9 12 12 22 6 6 9 6 6 6 10 10 24 9 9 14 7 7 13 2 2 11 1 1 14 13 13 18 7 7 17 3 3 6 4 4 5 1 1 1 31 31 32 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 28 34 12 19 19 18 27 27 29 30 30 11 13 13 12 22 23 22 23 23 9 15 15 10 24 25 24 25 25 14 17 17 13 16 16 11 16 16 14 15 15 18 26 26 17 20 20 6 8 8 5 18 18 31 32 33 32 33 33 112.904 109.9128 112.1262 106.1363 116.7133 116.3467 107.9264 127.3398 124.6481 115.9384 119.8299 114.0736 110.4602 129.038 120.4859 103.7233 111.7637 111.2147 111.5427 112.1787 106.5374 112.0654 126.5519 121.2361 106.8973 106.6835 112.0434 111.1044 111.8631 108.1524 118.1558 134.753 107.0911 108.1464 130.6883 121.1615 118.7654 121.6092 119.6037 122.1796 118.3733 119.2812 107.2104 126.4311 126.3584 109.6252 122.5999 127.7749 125.2673 121.5242 113.2082 119.4107 110.4369 130.1524 110.1408 110.3931 102.0969 110.8616 111.393 111.6461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 28 28 34 34 12 12 19 19 11 11 11 19 19 19 11 11 12 12 18 18 27 27 14 14 27 27 29 29 30 30 11 11 11 13 13 13 10 10 13 13 10 10 11 11 9 9 9 22 22 22 23 23 23 6 6 9 9 9 9 17 17 9 9 14 14 7 7 13 13 2 2 11 11 13 13 26 26 7 7 17 17 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 21 21 21 15 15 20 20 11 11 11 11 12 12 12 12 12 12 19 19 19 19 14 14 14 14 18 18 18 18 19 19 19 19 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 14 15 31 32 33 11 16 5 18 9 15 9 15 10 24 25 10 24 25 3 8 3 8 13 16 13 16 17 20 17 20 3 6 3 6 12 22 23 12 22 23 6 15 6 15 14 17 14 17 6 24 25 6 24 25 6 24 25 2 16 2 16 7 16 7 16 18 26 18 26 1 15 1 15 1 14 1 14 7 20 7 20 4 5 4 5 -86.6155 98.1026 63.472 -59.2808 -178.1068 -178.4442 -0.1422 0.236 -179.7662 -4.2119 171.3956 127.3022 -57.0903 7.8081 -111.1319 130.6885 -123.912 117.148 -1.0316 -6.12 174.048 120.4941 -59.3378 0.2147 -179.0563 176.9483 -2.3226 -0.2665 179.8398 -177.1099 2.9964 14.7249 -165.4361 158.0259 -22.135 6.0661 126.3637 -114.7064 -172.4662 -52.1686 66.7613 -1.315 -177.1887 177.3622 1.4884 178.9433 -1.2154 0.5391 -179.6196 -8.3563 107.6745 -131.3488 -128.8035 -12.7728 108.2039 111.7638 -132.2055 -11.2288 -0.1475 -178.4843 175.0909 -3.2459 179.7928 -0.8533 -0.0893 179.2647 -179.9267 -0.0434 -0.0731 179.8102 3.0717 178.3122 -176.1186 -0.8782 0.0109 -175.411 178.299 2.877 0.2076 -179.9057 -179.6759 0.2109 0.1745 -179.8281 -179.6989 0.2986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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= 11628 NPrTT= 60511 LenC2= 10071 LenP2D= 32657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.16D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00620 0.00929 0.01069 0.01233 0.01329 0.01470 0.01540 0.01626 0.01651 0.01693 0.01703 0.01759 0.01800 0.01833 0.01851 0.01862 0.01866 0.01950 0.01963 0.02001 0.02222 0.03058 0.04188 0.04316 0.05422 0.05595 0.05896 0.06000 0.07985 0.08051 0.08143 0.10060 0.10493 0.10528 0.14984 0.15771 0.15902 0.15988 0.16000 0.16005 0.16005 0.16278 0.16773 0.21111 0.22299 0.23410 0.23788 0.23946 0.24152 0.24558 0.24833 0.24903 0.24976 0.24978 0.25007 0.25116 0.25424 0.26048 0.27145 0.28879 0.29203 0.31670 0.32503 0.32885 0.33027 0.33043 0.34203 0.34345 0.34519 0.34919 0.35866 0.36656 0.37198 0.37978 0.38201 0.38666 0.40198 0.41499 0.42016 0.42143 0.43247 0.43869 0.44236 0.45419 0.45497 0.46196 0.46266 0.46654 0.47337 0.47589 0.48086 0.48990 0.52805 0.89310 0.99596 RFO step: Lambda=-2.04255927D-06. 1 2 3 0.00158386 0.00000288 0.00000000 0.00000330 0.00000290 0.00000290 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 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 2.69517 2.81454 2.62696 1.88445 2.38551 2.68617 1.87687 2.37210 2.69705 2.83877 2.67997 2.62248 2.66297 1.92459 2.64144 1.92284 1.92375 2.87603 2.65784 2.67808 2.95337 2.08550 2.09423 2.69762 2.09283 2.08278 2.73638 2.71712 2.66499 2.67563 2.65402 2.05626 2.74904 2.08972 2.08977 2.07982 1.97296 1.87495 1.89665 1.87860 2.13884 2.14601 1.90019 2.22008 2.15931 2.03137 2.13383 2.07666 1.91045 2.27844 2.09429 1.79121 1.97022 1.93363 1.94472 1.94833 1.87670 1.93617 2.22254 2.12137 1.82590 1.91936 1.92110 1.92257 1.96981 1.90393 2.06241 2.35627 1.86450 1.88342 2.27841 2.12098 2.11025 2.09409 2.07806 2.15002 2.04553 2.08397 1.87282 2.23564 2.17472 1.90383 2.12977 2.24957 2.16427 2.14197 1.97687 2.12878 1.92961 2.22477 1.93023 1.93103 1.84454 1.90818 1.92046 1.92886 -1.49130 1.74283 1.09962 -1.01733 -3.10568 -3.03666 0.06204 0.00193 -3.13217 -0.22800 2.82915 2.41884 -0.80719 0.36660 -1.69762 2.48747 -2.27775 1.94122 -0.15688 -0.12748 3.02661 2.44453 -0.68457 0.00144 -3.11043 3.05385 -0.05802 -0.00301 3.13346 -3.05922 0.07725 -0.01889 3.11039 2.81431 -0.33959 0.23791 2.33333 -1.84399 -2.89991 -0.80449 1.30138 -0.01590 -3.07873 3.12239 0.05955 -3.13470 0.00751 0.01100 -3.12997 -0.35841 1.70362 -2.44688 -2.47142 -0.40938 1.72330 1.71318 -2.50796 -0.37528 -0.06550 3.11860 2.98353 -0.11556 -3.14052 -0.02542 0.00061 3.11571 3.13860 -0.00517 -0.00242 3.13700 0.03082 3.07793 -3.07759 -0.03048 0.05226 -3.00045 -3.13144 0.09904 0.00335 -3.13267 -3.13616 0.01101 -0.00910 3.14050 3.12628 -0.00731 0.00007 -0.00004 0.00016 0.00006 0.00022 0.00004 0.00007 0.00021 -0.00016 0.00006 -0.00008 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00009 -0.00002 -0.00003 0.00003 0.00011 0.00002 -0.00004 -0.00020 -0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00010 -0.00012 0.00000 -0.00004 -0.00015 0.00019 0.00000 0.00000 0.00000 0.00004 -0.00009 0.00005 -0.00006 0.00009 -0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00013 -0.00020 0.00007 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00007 0.00002 0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00019 -0.00001 0.00019 -0.00019 0.00014 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00015 -0.00017 0.00004 0.00005 0.00010 0.00011 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00005 0.00003 0.00010 0.00001 0.00009 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00009 0.00001 -0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00002 0.00003 0.00000 0.00002 0.00006 0.00001 0.00007 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00006 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00017 -0.00018 0.00019 -0.00016 0.00029 0.00010 0.00014 0.00030 0.00031 0.00005 0.00009 0.00021 0.00001 -0.00001 -0.00008 -0.00001 0.00011 -0.00005 -0.00051 -0.00013 -0.00017 0.00001 -0.00010 0.00004 0.00015 0.00009 -0.00010 -0.00012 -0.00004 -0.00001 0.00014 -0.00028 0.00000 -0.00014 0.00009 -0.00006 -0.00041 -0.00011 -0.00012 -0.00003 -0.00042 -0.00035 -0.00047 -0.00013 -0.00039 0.00079 -0.00005 -0.00005 0.00005 0.00048 0.00030 0.00074 -0.00003 0.00016 -0.00013 -0.00019 0.00016 0.00005 -0.00034 0.00026 0.00007 0.00004 -0.00016 0.00017 -0.00009 -0.00030 0.00041 -0.00049 0.00022 0.00022 0.00004 -0.00006 0.00002 0.00000 0.00008 -0.00008 0.00001 0.00003 -0.00001 0.00025 -0.00030 0.00005 0.00007 0.00027 -0.00034 -0.00004 -0.00005 0.00010 -0.00030 -0.00006 0.00031 -0.00060 0.00029 0.00031 -0.00007 -0.00013 -0.00020 0.00022 0.00003 0.00013 0.00067 0.00074 -0.00013 -0.00028 -0.00025 -0.00165 -0.00088 0.00212 -0.00250 -0.00013 0.00053 0.00065 0.00130 0.00070 0.00147 0.00113 0.00033 0.00110 0.00076 0.00041 0.00116 0.00098 0.00172 0.00020 0.00017 -0.00036 -0.00039 -0.00049 -0.00022 0.00005 0.00032 -0.00230 -0.00303 0.00356 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0.00171 0.00017 0.00001 0.00001 -0.00015 -0.00054 -0.00023 -0.00039 -0.00007 -0.00156 -0.00305 -0.00098 -0.00246 0.00002 -0.00042 -0.00058 -0.00060 -0.00104 -0.00120 -0.00103 -0.00123 -0.00048 -0.00069 0.00103 0.00070 0.00035 0.00002 0.00088 0.00068 0.00077 0.00157 0.00137 0.00146 0.00148 0.00128 0.00137 0.00109 0.00021 0.00139 0.00051 0.00000 0.00014 0.00024 0.00039 -0.00026 0.00018 -0.00056 -0.00013 -0.00044 -0.00012 -0.00063 -0.00030 -0.00057 -0.00088 0.00030 -0.00002 0.00068 0.00034 0.00026 -0.00008 0.00287 -0.00310 0.00325 -0.00272 2.69536 2.81457 2.62722 1.88452 2.38572 2.68631 1.87698 2.37236 2.69685 2.83897 2.67990 2.62256 2.66291 1.92456 2.64139 1.92275 1.92359 2.87590 2.65780 2.67817 2.95368 2.08555 2.09413 2.69734 2.09272 2.08275 2.73636 2.71708 2.66498 2.67563 2.65411 2.05619 2.74894 2.08969 2.08974 2.07979 1.97267 1.87430 1.89655 1.87850 2.13819 2.14623 1.90023 2.22008 2.15926 2.03157 2.13347 2.07694 1.91033 2.27862 2.09423 1.79128 1.96968 1.93397 1.94455 1.94868 1.87668 1.93666 2.22197 2.12147 1.82612 1.91915 1.92101 1.92241 1.96997 1.90400 2.06236 2.35635 1.86448 1.88342 2.27836 2.12103 2.11010 2.09420 2.07813 2.15015 2.04552 2.08388 1.87289 2.23577 2.17453 1.90376 2.12979 2.24962 2.16362 2.14194 1.97754 2.12822 1.93006 2.22490 1.93026 1.93103 1.84469 1.90805 1.92040 1.92887 -1.49144 1.74237 1.09962 -1.01720 -3.10565 -3.03675 0.06283 0.00459 -3.13510 -0.22636 2.83106 2.41957 -0.80620 0.36501 -1.69904 2.48615 -2.27811 1.94103 -0.15697 -0.12608 3.02951 2.44474 -0.68286 0.00161 -3.11043 3.05387 -0.05817 -0.00355 3.13323 -3.05961 0.07718 -0.02046 3.10734 2.81334 -0.34205 0.23793 2.33291 -1.84456 -2.90051 -0.80553 1.30018 -0.01693 -3.07996 3.12191 0.05887 -3.13367 0.00821 0.01135 -3.12995 -0.35753 1.70430 -2.44611 -2.46984 -0.40801 1.72476 1.71467 -2.50669 -0.37391 -0.06441 3.11881 2.98492 -0.11505 -3.14052 -0.02528 0.00085 3.11610 3.13834 -0.00499 -0.00298 3.13687 0.03038 3.07782 -3.07822 -0.03078 0.05169 -3.00133 -3.13114 0.09902 0.00402 -3.13233 -3.13590 0.01093 -0.00623 3.13740 3.12953 -0.01003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000068 0.008378 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.149236e-06 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 17 17 18 21 21 21 16 21 15 28 19 20 34 20 11 12 19 14 18 27 19 29 30 10 11 13 12 22 23 15 24 25 14 17 16 16 18 26 20 31 32 33 1.4262 1.4894 1.3901 0.9972 1.2624 1.4215 0.9932 1.2553 1.4272 1.5022 1.4182 1.3878 1.4092 1.0184 1.3978 1.0175 1.018 1.5219 1.4065 1.4172 1.5629 1.1036 1.1082 1.4275 1.1075 1.1022 1.448 1.4378 1.4103 1.4159 1.4044 1.0881 1.4547 1.1058 1.1059 1.1006 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 15 20 11 11 12 14 14 18 19 19 29 10 10 11 9 9 9 12 12 22 6 6 9 6 6 6 10 10 24 9 9 14 7 7 13 2 2 11 1 1 14 13 13 18 7 7 17 3 3 6 4 4 5 1 1 1 31 31 32 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 28 34 12 19 19 18 27 27 29 30 30 11 13 13 12 22 23 22 23 23 9 15 15 10 24 25 24 25 25 14 17 17 13 16 16 11 16 16 14 15 15 18 26 26 17 20 20 6 8 8 5 18 18 31 32 33 32 33 33 113.0423 107.4266 108.6702 107.636 122.5463 122.9573 108.8727 127.2012 123.7196 116.3887 122.2592 118.9836 109.4609 130.5449 119.9938 102.629 112.8853 110.7887 111.4241 111.6312 107.5271 110.9343 127.3423 121.5454 104.6165 109.9715 110.071 110.1551 112.8617 109.087 118.1671 135.0046 106.8282 107.9122 130.5433 121.523 120.9086 119.9825 119.0641 123.1869 117.2004 119.4029 107.3049 128.0925 124.6025 109.0816 122.0266 128.891 124.0035 122.7259 113.2665 121.9699 110.5583 127.4702 110.5938 110.6398 105.6845 109.3307 110.0345 110.5158 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 21 21 16 16 16 28 28 34 34 12 12 19 19 11 11 11 19 19 19 11 11 12 12 18 18 27 27 14 14 27 27 29 29 30 30 11 11 11 13 13 13 10 10 13 13 10 10 11 11 9 9 9 22 22 22 23 23 23 6 6 9 9 9 9 17 17 9 9 14 14 7 7 13 13 2 2 11 11 13 13 26 26 7 7 17 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 21 21 21 15 15 20 20 11 11 11 11 12 12 12 12 12 12 19 19 19 19 14 14 14 14 18 18 18 18 19 19 19 19 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 14 15 31 32 33 11 16 5 18 9 15 9 15 10 24 25 10 24 25 3 8 3 8 13 16 13 16 17 20 17 20 3 6 3 6 12 22 23 12 22 23 6 15 6 15 14 17 14 17 6 24 25 6 24 25 6 24 25 2 16 2 16 7 16 7 16 18 26 18 26 1 15 1 15 1 14 1 14 7 20 7 20 4 5 4 -85.4451 99.8569 63.0034 -58.2889 -177.9425 -173.988 3.5544 0.1105 -179.4602 -13.0635 162.0985 138.5892 -46.2488 21.0045 -97.2666 142.5213 -130.5052 111.2237 -8.9884 -7.3038 173.4117 140.0615 -39.223 0.0823 -178.2147 174.973 -3.3241 -0.1727 179.5339 -175.2804 4.4262 -1.0825 178.2123 161.2482 -19.4569 13.6314 133.69 -105.6526 -166.1525 -46.0939 74.5635 -0.9108 -176.3982 178.8996 3.4122 -179.6053 0.4304 0.63 -179.3343 -20.5356 97.6104 -140.1958 -141.6018 -23.4557 98.7381 98.1583 -143.6957 -21.5019 -3.7529 178.6825 170.9437 -6.621 -179.9385 -1.4566 0.0351 178.5171 179.8286 -0.2962 -0.1386 179.7366 1.7659 176.3527 -176.3331 -1.7464 2.9942 -171.9131 -179.4181 5.6746 0.1917 -179.4887 -179.689 0.6306 -0.5213 179.9376 179.1225 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002 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 0 278.15619999999984 AuxInfo=1/0/N:21,10,12,17,9,13,18,14,11,15,16,20,19,8,7,6,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:34OOO1OO1NNNC3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s6s10;s9;s7s13;s2s11;s1s14s15;s13;s7s17;s3s6s8;s4s5s18;s1;s10;s10;s12;s12;s17;s7;s2;s8;s8;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772422 0.000000 5.123384 2.984600 0.000000 5.436850 7.627453 8.957850 0.000000 6.732743 8.349943 9.161639 2.242091 0.000000 4.961232 2.944606 2.372729 8.154329 8.066348 0.000000 3.062887 4.941550 6.367531 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3.180325 2.703091 5.795458 5.542084 5.396450 6.637329 1.105858 7.221840 6.608139 7.245066 7.259507 6.797562 4.256541 2.820103 7.083137 7.419709 1.804269 0.000000 2.077469 4.168079 6.177655 6.171907 7.913022 6.662272 4.425115 8.191020 6.104484 7.581096 5.514576 7.875694 5.581281 4.214083 4.192608 3.335355 6.405613 5.805354 6.870107 6.674348 1.100591 8.268898 7.942934 8.352104 8.661438 7.479894 3.977812 3.392179 8.583231 8.762987 1.807779 1.813098 0.000000 6.374603 8.613205 10.145555 0.993195 2.407223 9.107737 3.695319 11.414360 6.905590 7.928248 7.758747 9.239345 5.490667 5.062516 7.471913 6.195288 4.513734 3.219840 10.168127 1.977591 6.570254 7.824337 8.105654 9.544807 10.105871 4.917374 3.379845 8.418471 12.219316 11.633333 5.722940 7.400980 7.011634 0.000000 0.5683947 0.1842188 0.1442434 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 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 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= 11628 NPrTT= 60511 LenC2= 10050 LenP2D= 32531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1041.89622433115 -1042.01254411103 -0.116319779872 -1042.13213868182 -0.119594570790 -1041.40855332532 0.723585356494 -1042.22632367392 -0.817770348600 -1042.28072437301 -0.054400699084 -1042.29274093239 -0.012016559384 -1042.29311112294 -0.000370190554 -1042.29312970998 -0.000018587040 -1042.29313764150 -0.000007931511 -1042.29297887323 0.000158768268 -1042.29297888449 -0.000000011268 -1042.29297916803 -0.000000283532 -1042.29297932459 -0.000000156568 -1042.29297934339 -0.000000018794 -1042.29297934389 -0.000000000500 -1042.29297934404 -0.000000000151 -1042.29297934405 -0.000000000008 -1042.29297934403 0.000000000016 -1042.29297934 19 1.038372036426e+03 -5.796584806442e+03 2.037142140321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.79187341e-01 -5.46484322e-01 3.25229942e-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 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 -0.001074564 -0.009671534 0.014139148 -0.014916592 -0.029852813 0.005674781 0.016671735 -0.044492241 -0.043196879 0.007845872 -0.033768910 0.002976605 0.026619366 0.071993093 -0.007788879 0.003522678 -0.002813970 -0.018875738 -0.003685131 0.016535228 -0.001758511 0.007273224 -0.002852215 0.005315004 -0.002455666 -0.000750936 0.001646219 0.001949496 0.008463788 -0.001946296 -0.004182488 0.000515709 0.001857050 -0.009328023 0.005560615 0.013852534 0.001838767 -0.010695120 0.000514924 -0.008154350 0.000861863 -0.000594565 0.001551923 0.021002048 -0.003071737 0.011596768 0.021929355 0.000048862 -0.002786756 -0.003683525 0.000722726 0.005786986 -0.002829676 -0.000128128 -0.019637759 0.038636051 0.043062712 -0.027731286 -0.046697928 0.005357557 0.002217748 -0.011414454 0.005534929 -0.000877160 0.000249044 0.000116170 -0.000384435 0.000212212 -0.000938504 0.002245591 0.003038432 -0.003354066 -0.000707278 -0.004762935 0.001304625 0.003970050 0.008692503 -0.000969380 0.006845048 -0.007671135 0.001689787 -0.003262371 0.011934358 0.000387456 -0.001494859 -0.001360477 -0.009261457 0.001543888 0.006818737 0.009562930 0.005935113 0.000736098 -0.007026187 -0.004639858 -0.001071756 -0.007276990 0.001798486 -0.006456583 -0.007397161 -0.003894163 0.003667073 -0.000179542 0.071993093 0.015023681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.31142882181 -1042.31147638110 -0.000047559290 -1042.31147603350 0.000000347596 -1042.31147659897 -0.000000565472 -1042.31147664201 -0.000000043034 -1042.31147666280 -0.000000020792 -1042.31147666322 -0.000000000423 -1042.31147666330 -0.000000000078 -1042.31147666333 -0.000000000030 -1042.31147666332 0.000000000009 -1042.31147666 10 1.037632440079e+03 -5.771624772722e+03 2.025096812948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808915 -18.800900 -18.791681 -18.761358 -18.721287 -14.052676 -14.032957 -14.014647 -10.037543 -10.020843 -9.975625 -9.963406 -9.956500 -9.954154 -9.953690 -9.948595 -9.946680 -9.920671 -9.918821 -9.918603 -9.912904 -1.009470 -0.985047 -0.958610 -0.950570 -0.931294 -0.910138 -0.874773 -0.821692 -0.772110 -0.730728 -0.712435 -0.692794 -0.674856 -0.634019 -0.617323 -0.593277 -0.574087 -0.554933 -0.541666 -0.522624 -0.508684 -0.493045 -0.487339 -0.464453 -0.455610 -0.448008 -0.437207 -0.420401 -0.416203 -0.408543 -0.404416 -0.403010 -0.396015 -0.382130 -0.378278 -0.369708 -0.365877 -0.349183 -0.347094 -0.341893 -0.341371 -0.335718 -0.325977 -0.315558 -0.307193 -0.282160 -0.274682 -0.252174 -0.243039 -0.239633 -0.234089 -0.221710 -0.203979 -0.182694 -0.173795 -0.086920 -0.029097 -0.014043 0.008971 0.012700 0.034613 0.050376 0.054810 0.067427 0.071515 0.078101 0.080762 0.096480 0.099771 0.108779 0.116656 0.119832 0.129086 0.135051 0.139129 0.142384 0.152572 0.163483 0.166455 0.178352 0.181266 0.186118 0.198857 0.202564 0.205620 0.211909 0.229166 0.237944 0.242072 0.253007 0.257340 0.258629 0.268725 0.270649 0.273384 0.278233 0.283195 0.287746 0.299995 0.307305 0.313814 0.323779 0.331907 0.343040 0.349540 0.359157 0.360468 0.369347 0.376858 0.390801 0.396555 0.402152 0.407518 0.415287 0.417514 0.424348 0.438273 0.445039 0.447532 0.461940 0.467681 0.477578 0.493856 0.497744 0.515929 0.521395 0.531039 0.538703 0.543711 0.553858 0.563866 0.577989 0.582174 0.587206 0.594616 0.601865 0.645318 0.657197 0.670012 0.681584 0.689391 0.702620 0.716461 0.744214 0.752618 0.758109 0.790175 0.795665 0.805583 0.811822 0.818518 0.835116 0.842420 0.848540 0.864603 0.870690 0.873176 0.889799 0.908791 0.923110 0.932148 0.936483 0.946120 0.956201 0.979023 0.995843 1.005595 1.022359 1.037902 1.048338 1.062191 1.072672 1.085645 1.104137 1.111975 1.133468 1.141702 1.164619 1.166582 1.181455 1.204369 1.225390 1.232185 1.256424 1.338713 1.360588 1.414401 1.479433 1.550585 1.606625 1.700099 1.708077 1.723975 1.785508 22.268218 22.411288 22.420607 22.512207 22.537684 22.563775 22.582049 22.604487 22.647321 22.673782 22.729651 22.746331 22.832849 31.455674 31.504954 31.555882 41.460544 41.529244 41.539834 41.543049 41.568997 29.116651 29.118166 29.116330 29.117331 29.117623 22.044719 22.045634 22.046438 15.956669 15.960162 15.954934 15.954372 15.958491 15.952677 15.954655 15.958631 15.953380 15.952883 15.952514 15.956672 15.953923 2.494196 2.443638 2.597197 2.375477 2.839377 1.864860 2.020639 2.045622 1.697240 1.695649 1.658519 1.764548 1.700437 1.667377 1.765949 1.728749 1.580666 1.697625 1.598759 1.640874 1.608669 1.815761 1.580129 1.699546 1.643570 1.439906 1.374987 1.275564 1.624996 2.060133 1.341708 1.571602 1.528026 1.405802 1.459029 1.445791 1.359442 1.839725 1.746492 2.048907 1.758340 1.745958 1.536641 2.094918 2.059576 1.605922 2.348047 2.068588 1.539352 1.800599 2.465651 2.068578 2.305569 1.785865 1.742579 1.940988 1.826952 1.985570 1.868361 2.125048 1.600010 1.452804 1.983464 1.765052 1.480111 1.419818 1.320791 1.342854 2.011395 1.704467 1.394738 1.449428 1.877612 1.815956 1.610528 1.788652 1.469362 1.647612 1.506848 1.649687 1.945444 1.772137 1.904959 1.827847 1.305265 1.742002 1.388848 1.636075 1.276307 1.672048 1.547627 1.647740 1.872221 1.488664 1.565866 1.831381 2.267801 1.994956 1.978997 1.805112 1.725075 1.768021 1.621643 2.008570 2.208177 1.662905 1.502331 2.036144 2.197026 1.708765 1.694978 2.239768 2.116011 2.318868 1.997986 2.202289 2.306133 2.297008 2.072083 2.224960 1.914733 2.299670 2.094419 2.982276 2.570181 2.606307 1.915786 2.145029 2.151971 1.841505 2.359595 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218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85940 0.94091 0.92420 1.33630 0.99365 1.08532 0.46920 0.22590 0.34717 1.13232 0.85939 0.95194 0.90190 1.15168 1.02036 1.27882 0.36632 0.22874 0.48937 1.13252 0.85919 0.97337 0.85536 1.29698 1.04256 1.04182 0.44806 0.28263 0.32881 1.13235 0.85942 0.94929 0.89391 1.02925 1.13871 1.27842 0.26431 0.39117 0.53213 1.13254 0.85916 0.97685 0.85530 1.23628 1.09837 1.03774 0.38139 0.27822 0.38083 1.15918 0.83102 0.81698 0.74547 0.96976 0.94122 1.17007 0.13982 0.10805 0.37990 1.15910 0.83113 0.82411 0.74216 0.97623 0.99728 1.15223 0.13446 0.18135 0.44619 1.15911 0.83134 0.82178 0.73181 0.96386 1.10983 1.07147 0.21440 0.40392 0.34073 1.17430 0.81380 0.74603 0.45088 0.91994 0.88553 0.80379 -0.05145 -0.07664 0.21167 1.17425 0.81417 0.72242 0.65468 0.84750 0.89828 0.93369 0.09678 0.15561 0.23149 1.17428 0.81388 0.75462 0.35583 0.83336 0.91989 0.85277 -0.08339 -0.05733 0.20167 1.17436 0.81421 0.73349 0.65267 0.90775 0.75680 0.95523 0.13154 0.07535 0.22311 1.17425 0.81388 0.74548 0.46414 0.92689 0.88211 0.83399 -0.10119 -0.13950 0.22846 1.17427 0.81386 0.75559 0.31798 0.82957 0.94072 0.83972 0.01823 -0.02611 0.20953 1.17436 0.81387 0.76579 0.34313 0.85603 0.86596 0.83178 0.08439 0.02674 0.19808 1.17424 0.81397 0.74376 0.36759 0.92073 0.75865 0.90850 0.06030 0.00116 0.22584 1.17430 0.81402 0.74229 0.59436 0.88580 0.95177 0.79368 0.07948 0.21531 0.24084 1.17430 0.81409 0.75954 0.32212 0.90914 0.82124 0.87333 -0.07250 -0.10480 0.23534 1.17450 0.81439 0.79137 0.15595 0.84243 0.83592 0.80733 0.13240 0.08154 0.14222 1.17459 0.81385 0.79724 0.25250 0.90420 0.80064 0.74986 0.16315 0.10297 0.17970 1.17440 0.81428 0.74721 0.69425 0.96180 0.89139 0.76600 0.20374 0.16617 0.10158 0.51128 0.24714 0.50988 0.24754 0.51528 0.25669 0.51381 0.24483 0.50990 0.20703 0.48327 0.17238 0.47299 0.15016 0.48893 0.17319 0.49386 0.18547 0.51342 0.26076 0.51116 0.24436 0.51294 0.24955 0.47226 0.14095 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 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 -0.314417 -0.380828 -0.261301 -0.468968 -0.236672 -0.261487 -0.444254 -0.648246 0.122151 -0.528872 0.234415 -0.424501 0.171473 0.126642 0.039881 0.025250 -0.491849 0.268185 0.221945 0.061299 -0.520800 0.241578 0.242579 0.228026 0.241363 0.283069 0.344349 0.376844 0.337878 0.320669 0.225827 0.244479 0.237504 0.386790 0.00000 -5.04524196e-01 -3.25643126e-02 3.79576509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2824 -0.0828 0.9648 1.6069 -109.2386 -106.2228 -125.8927 -30.2294 -7.0893 3.1400 4.5461 7.5619 -12.1080 -30.2294 -7.0893 3.1400 -90.9290 -57.7751 28.0204 -44.9484 -17.6770 38.8929 3.9835 -1.1101 -0.6522 10.2939 -5009.1669 -1938.9280 -302.0597 -708.8861 -110.2653 -81.4531 39.3400 -145.5462 -10.5720 -1587.0042 -1165.9944 -411.7860 5.8260 -80.0017 -9.9732 0 -1042.3114767 4.828E-9 1.182E-4 3.3799481,5.6220718,-9.0020199,-22.4748297,-5.2707323,2.3345493 C01 [X(C13H13N3O5)] -0.5045242 -0.0325643 0.3795765 @ 0.000031779 -0.000110483 0.000045894 -0.000285084 -0.000036059 -0.000089108 0.000090586 -0.000187002 -0.000102076 0.000056623 -0.000008972 -0.000184009 0.000191862 0.000112276 -0.000258673 0.000027348 -0.000151978 -0.000042203 0.000050345 -0.000016422 -0.000056496 -0.000119062 0.000015995 -0.000083304 0.000032431 0.000041381 0.000085482 0.000014111 -0.000056196 -0.000199892 -0.000006299 0.000028667 -0.000044375 -0.000068891 0.000090702 0.000043049 0.000050050 0.000012671 0.000047939 -0.000066496 0.000029459 -0.000019464 0.000116637 0.000220149 0.000006997 0.000009588 0.000034582 -0.000064175 -0.000087222 0.000026302 -0.000087434 0.000080936 -0.000009068 -0.000112013 -0.000053394 0.000145705 0.000443554 -0.000358058 -0.000122559 0.000678856 -0.000031174 0.000033257 0.000000470 0.000027165 -0.000018279 0.000045407 0.000013555 0.000023283 0.000055451 0.000025286 -0.000028832 -0.000028556 -0.000013901 -0.000020440 0.000020350 0.000016824 -0.000040640 0.000000471 -0.000010838 0.000024973 -0.000004390 0.000085086 -0.000028523 -0.000009234 0.000033493 0.000049197 -0.000039797 0.000066421 -0.000092287 -0.000030539 -0.000016491 -0.000004998 0.000001469 0.000020165 0.000008290 0.000005379 0.000004795 0.000018362 -0.000010105 0.000071825 0.000017487 -0.000014925 278.15619999999984 AuxInfo=1/0/N:21,10,12,17,9,13,18,14,11,15,16,20,19,8,7,6,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:34OOO1OO1NNNC3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s6s10;s9;s7s13;s2s11;s1s14s15;s13;s7s17;s3s6s8;s4s5s18;s1;s10;s10;s12;s12;s17;s7;s2;s8;s8;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000198428 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.15619999999984 0 1 AuxInfo=1/0/N:21,10,12,17,9,13,18,14,11,15,16,20,19,8,7,6,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:34OOO1OO1NNNC3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s6s10;s9;s7s13;s2s11;s1s14s15;s13;s7s17;s3s6s8;s4s5s18;s1;s10;s10;s12;s12;s17;s7;s2;s8;s8;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27612.inp" -scrdir="/scratch/" chk=000198428-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 000198428 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 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 15.9949146 15.9949146 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 0 0 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 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| 0.000679 0.000118 0.067365 0.013686 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.859920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.5840418083 236 556 236 76 76 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 0 278.15619999999984 AuxInfo=1/0/N:21,10,12,17,9,13,18,14,11,15,16,20,19,8,7,6,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:34OOO1OO1NNNC3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s6s10;s9;s7s13;s2s11;s1s14s15;s13;s7s17;s3s6s8;s4s5s18;s1;s10;s10;s12;s12;s17;s7;s2;s8;s8;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764014 0.000000 5.129638 2.912371 0.000000 5.420980 7.622111 9.175284 0.000000 6.780793 8.391750 9.439913 2.342160 0.000000 4.982524 3.008823 2.367944 8.162469 8.070875 0.000000 3.096316 4.957214 6.534224 2.704656 3.687219 5.578833 0.000000 6.808184 4.300671 2.335644 10.464257 10.348598 2.351831 7.852572 0.000000 4.279245 3.736628 4.060465 5.999734 5.739144 2.334426 3.615948 4.625826 0.000000 5.775186 4.825755 4.418955 7.097309 6.386001 2.425706 4.962973 4.300361 1.521929 0.000000 3.735786 2.451315 2.899723 6.797929 6.903128 1.427217 4.173683 3.696368 1.406471 2.391806 0.000000 6.077444 4.412155 3.654911 8.359357 7.848738 1.502212 6.000918 2.915530 2.408082 1.562854 2.364891 0.000000 3.818330 4.247185 5.104637 4.582762 4.458118 3.666736 2.293197 5.980343 1.417177 2.669971 2.445281 3.798696 0.000000 2.494959 3.707431 5.204327 4.077631 4.706676 4.222696 1.387756 6.480124 2.458163 3.932937 2.804460 4.777360 1.448030 0.000000 2.425891 1.390127 3.148426 6.480783 7.070024 2.558594 3.778198 4.483203 2.473214 3.755175 1.427518 3.739322 2.862714 2.440110 0.000000 1.426222 2.429894 4.376141 5.202881 6.089506 3.809667 2.541453 5.859388 2.854900 4.357107 2.450771 4.763926 2.494190 1.410253 1.415881 0.000000 4.803265 5.647781 6.460083 3.730520 3.101660 4.970824 2.291786 7.251270 2.637745 3.426151 3.851634 4.816972 1.437838 2.317257 4.268351 3.662723 0.000000 4.451060 5.969843 7.188510 2.364122 2.431809 5.946734 1.409182 8.258286 3.695405 4.733635 4.657418 6.025417 2.289368 2.275259 4.663835 3.660905 1.404450 0.000000 5.496040 3.147466 1.262360 9.206500 9.243481 1.418178 6.569015 1.397790 3.572245 3.627593 2.495190 2.566283 4.830019 5.196136 3.190650 4.535700 6.164259 7.065067 0.000000 5.577843 7.359118 8.614161 1.421460 1.255262 7.382791 2.505254 9.690817 5.100123 6.005612 6.109957 7.373160 3.716548 3.660449 6.084927 4.992987 2.579572 1.454730 8.507937 0.000000 1.489392 3.564754 5.383403 5.669681 7.185113 5.756558 3.644158 7.391667 5.087817 6.552348 4.564404 6.916533 4.584058 3.278580 3.333411 2.432132 5.456374 4.982618 6.030739 5.975014 0.000000 6.374124 5.614130 5.465503 7.063322 6.094046 3.317877 5.196012 5.123963 2.200125 1.103599 3.241902 2.218208 2.987500 4.350744 4.516113 4.968741 3.377357 4.739435 4.591990 5.874230 7.265027 0.000000 6.303397 5.448741 4.576565 7.314372 6.457494 3.020571 5.324418 4.581034 2.177536 1.108217 3.042391 2.224316 3.112053 4.392080 4.364983 4.893843 3.664903 4.983730 3.935138 6.172540 6.869078 1.784019 0.000000 6.442426 4.738808 4.407134 8.682239 8.144685 2.149328 6.384699 3.334777 2.980109 2.204946 2.939550 1.107481 4.254183 5.203178 4.173559 5.183648 5.201126 6.388540 3.229430 7.698145 7.455172 2.384892 3.066740 0.000000 6.972232 5.153195 3.758124 9.242013 8.614507 2.146578 6.921369 2.608814 3.309739 2.235103 3.241260 1.102158 4.691803 5.706908 4.596777 5.674782 5.633696 6.890739 2.662164 8.209232 7.686830 2.852340 2.429772 1.799878 0.000000 5.872513 6.507204 7.028303 4.290173 3.014919 5.389473 3.335696 7.574217 3.114725 3.424175 4.475114 4.934892 2.276366 3.379475 5.127926 4.680901 1.088127 2.211830 6.614205 2.945256 6.514061 3.124094 3.518557 5.282270 5.640991 0.000000 3.002450 5.316345 7.141360 2.418622 4.028305 6.369482 1.018449 8.595909 4.552111 5.945425 4.944539 6.909058 3.283350 2.161524 4.307652 2.932314 3.262389 2.148592 7.281479 2.774165 3.400626 6.189434 6.318618 7.266675 7.844007 4.265629 0.000000 2.197772 0.997209 3.751850 7.440832 8.477823 3.979947 4.884353 5.264123 4.402477 5.631898 3.254149 5.346446 4.643585 3.807136 1.938350 2.412995 5.961875 6.055579 4.121466 7.364914 2.986782 6.369629 6.254733 5.634446 6.126177 6.909476 5.052356 0.000000 7.385692 4.816994 2.537030 11.262122 11.212511 3.272822 8.631107 1.017521 5.519459 5.229180 4.532518 3.897001 6.840605 7.258312 5.172306 6.545693 8.126688 9.095643 2.062392 10.530327 7.835235 6.087381 5.398708 4.339128 3.473478 8.469543 9.335400 5.722787 0.000000 7.225828 4.724173 3.237838 10.697681 10.470243 2.565181 8.127257 1.018002 4.778610 4.279558 3.972033 2.745441 6.166534 6.768613 4.858024 6.228683 7.382907 8.452086 2.123475 9.868138 7.969599 4.924667 4.698950 2.839793 2.445904 7.631623 8.900369 5.689245 1.753719 0.000000 2.144715 4.388255 5.938217 4.860294 6.415079 6.164948 3.127490 7.940452 5.122042 6.575351 4.884670 7.172059 4.385618 3.102741 3.854055 2.738178 5.012292 4.378837 6.548448 5.224107 1.105832 7.234730 6.781398 7.768964 7.932127 6.045758 2.812727 3.942998 8.425616 8.519353 0.000000 2.145311 3.244468 4.587505 6.486590 7.793344 5.352866 4.306275 6.742079 5.024114 6.383347 4.330597 6.606963 4.781165 3.683428 3.180325 2.703091 5.795458 5.542084 5.396450 6.637329 1.105858 7.221840 6.608139 7.245066 7.259507 6.797561 4.256541 2.820103 7.083137 7.419708 1.804269 0.000000 2.077469 4.168079 6.177656 6.171907 7.913022 6.662272 4.425115 8.191019 6.104484 7.581096 5.514576 7.875693 5.581282 4.214083 4.192609 3.335354 6.405613 5.805354 6.870106 6.674349 1.100591 8.268898 7.942934 8.352104 8.661438 7.479894 3.977812 3.392179 8.583231 8.762986 1.807779 1.813099 0.000000 6.374603 8.613205 10.145555 0.993194 2.407222 9.107737 3.695319 11.414359 6.905589 7.928247 7.758747 9.239345 5.490667 5.062516 7.471913 6.195287 4.513734 3.219840 10.168126 1.977591 6.570254 7.824337 8.105653 9.544807 10.105871 4.917373 3.379845 8.418472 12.219316 11.633332 5.722939 7.400980 7.011634 0.000000 C13H13N3O5 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 0 278.15619999999984 AuxInfo=1/0/N:21,10,12,17,9,13,18,14,11,15,16,20,19,8,7,6,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:34OOO1OO1NNNC3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s6s10;s9;s7s13;s2s11;s1s14s15;s13;s7s17;s3s6s8;s4s5s18;s1;s10;s10;s12;s12;s17;s7;s2;s8;s8;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5683947 0.1842188 0.1442434 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= 11628 NPrTT= 60511 LenC2= 10050 LenP2D= 32531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1041.91541528620 -1042.01335860859 -0.097943322397 -1042.10789236418 -0.094533755584 -1041.40535144777 0.702540916405 -1042.25951427901 -0.854162831239 -1042.30581361567 -0.046299336665 -1042.31087689457 -0.005063278891 -1042.31153836609 -0.000661471528 -1042.31156747170 -0.000029105607 -1042.31157996264 -0.000012490939 -1042.31148265964 0.000097303001 -1042.31148282414 -0.000000164503 -1042.31148289706 -0.000000072921 -1042.31148311006 -0.000000213004 -1042.31148313538 -0.000000025318 -1042.31148313610 -0.000000000715 -1042.31148313631 -0.000000000216 -1042.31148313630 0.000000000011 -1042.31148313635 -0.000000000049 -1042.31148314 19 1.037632461581e+03 -5.771624866510e+03 2.025096879984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728662. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.11D+03 2.65D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.33D+02 3.45D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.54D+00 1.60D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.38D-03 3.99D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.50D-07 5.48D-05. 20 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.32D-11 4.56D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.93D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.394 -11.027 198.621 6.933 1.504 94.045 633.435 -58.579 414.873 27.724 -3.551 164.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2868S Fri Nov 3 15:25:53 2017 -18.80891 -18.80090 -18.79168 -18.76136 -18.72129 -14.05268 -14.03296 -14.01465 -10.03754 -10.02084 -9.97563 -9.96340 -9.95650 -9.95415 -9.95369 -9.94859 -9.94668 -9.92067 -9.91882 -9.91860 -9.91290 -1.00947 -0.98505 -0.95861 -0.95057 -0.93129 -0.91014 -0.87477 -0.82169 -0.77211 -0.73073 -0.71244 -0.69279 -0.67486 -0.63402 -0.61732 -0.59328 -0.57409 -0.55493 -0.54167 -0.52262 -0.50868 -0.49304 -0.48734 -0.46445 -0.45561 -0.44801 -0.43721 -0.42040 -0.41620 -0.40854 -0.40442 -0.40301 -0.39601 -0.38213 -0.37828 -0.36971 -0.36588 -0.34918 -0.34709 -0.34189 -0.34137 -0.33572 -0.32598 -0.31556 -0.30719 -0.28216 -0.27468 -0.25217 -0.24304 -0.23963 -0.23409 -0.22171 -0.20398 -0.18269 -0.17379 -0.08692 -0.02910 -0.01404 0.00897 0.01270 0.03461 0.05038 0.05481 0.06743 0.07152 0.07810 0.08077 0.09648 0.09977 0.10878 0.11666 0.11983 0.12908 0.13505 0.13913 0.14239 0.15257 0.16348 0.16646 0.17835 0.18126 0.18613 0.19885 0.20257 0.20562 0.21191 0.22917 0.23795 0.24208 0.25301 0.25736 0.25863 0.26872 0.27066 0.27339 0.27824 0.28321 0.28775 0.30000 0.30731 0.31382 0.32379 0.33193 0.34304 0.34954 0.35917 0.36047 0.36935 0.37686 0.39079 0.39654 0.40215 0.40753 0.41528 0.41751 0.42435 0.43827 0.44503 0.44753 0.46194 0.46769 0.47759 0.49386 0.49774 0.51594 0.52141 0.53105 0.53871 0.54372 0.55386 0.56386 0.57800 0.58217 0.58722 0.59461 0.60186 0.64531 0.65719 0.67001 0.68159 0.68939 0.70263 0.71647 0.74422 0.75263 0.75811 0.79017 0.79566 0.80558 0.81182 0.81853 0.83512 0.84242 0.84855 0.86461 0.87069 0.87318 0.88981 0.90879 0.92311 0.93215 0.93649 0.94612 0.95620 0.97903 0.99584 1.00559 1.02236 1.03789 1.04834 1.06219 1.07267 1.08565 1.10414 1.11198 1.13348 1.14171 1.16463 1.16658 1.18145 1.20437 1.22541 1.23219 1.25644 1.33872 1.36058 1.41440 1.47943 1.55059 1.60663 1.70010 1.70808 1.72397 1.78551 22.26822 22.41129 22.42061 22.51221 22.53769 22.56378 22.58205 22.60449 22.64732 22.67378 22.72965 22.74633 22.83285 31.45567 31.50495 31.55588 41.46055 41.52924 41.53984 41.54305 41.56899 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 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 -0.314410 -0.380810 -0.261281 -0.468972 -0.236667 -0.261549 -0.444247 -0.648232 0.121990 -0.528882 0.234534 -0.424427 0.171535 0.126636 0.039868 0.025274 -0.491870 0.268155 0.221919 0.061321 -0.520801 0.241577 0.242579 0.228012 0.241345 0.283065 0.344352 0.376842 0.337880 0.320669 0.225827 0.244475 0.237503 0.386792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N N C C C C C C C C C C C C C -0.314410 -0.003969 -0.261281 -0.082180 -0.236667 -0.261549 -0.099895 0.010317 0.121990 -0.044726 0.234534 0.044930 0.171535 0.126636 0.039868 0.025274 -0.208805 0.268155 0.221919 0.061321 0.187004 0.00000 -4.88816947e-01 3.37637156e-02 -3.99615502e-01 3.19393696e+02 -1.10271068e+01 1.98621491e+02 6.93343423e+00 1.50431825e+00 9.40450918e+01 -3.6657 -0.0008 -0.0006 -0.0004 4.5959 4.9823 38.2945 44.3346 71.6739 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 38.2863 44.3135 71.6724 78.6816 82.7605 86.8602 108.6938 123.5416 149.1486 170.4927 178.0374 188.1068 221.2124 249.5966 256.7600 271.2097 297.2807 313.2553 374.8375 385.0443 411.9109 436.6677 443.4186 486.6856 502.4332 514.9327 526.3344 530.8707 545.1719 560.6866 591.1958 601.1814 612.9833 627.4704 658.1954 659.9678 679.0547 713.0292 715.4317 745.3099 768.8033 785.5098 847.4774 873.0359 920.9199 928.7646 961.4828 981.1072 1006.9227 1017.7726 1048.2526 1069.1195 1079.3218 1098.1184 1111.8452 1133.2520 1147.3793 1164.0563 1186.4918 1206.3295 1228.2654 1259.5314 1275.0434 1304.5226 1314.1210 1347.8964 1354.5875 1369.3219 1383.9673 1421.2535 1439.1985 1456.6925 1462.7377 1473.1911 1479.3974 1491.2673 1495.3155 1540.0615 1588.1844 1612.2027 1647.3830 1650.8303 1667.4008 2972.3894 2981.2059 2982.6922 3057.9731 3068.1145 3082.8096 3123.8805 3228.8167 3463.3744 3535.1871 3550.2973 3609.6973 3689.8414 6.4181 3.0237 7.6119 5.0397 6.1107 6.8804 4.8083 2.9501 1.2332 5.1329 3.7774 4.2018 3.9933 5.5910 6.0571 4.9074 4.9555 4.7745 6.7466 7.4985 6.4034 1.8435 1.8731 6.3057 5.0981 4.9838 1.1912 1.4770 1.1776 4.5021 3.4442 3.0565 1.2273 3.6903 4.3299 4.8286 6.1300 5.1686 8.1070 4.7832 6.1495 2.7077 1.5701 3.2018 4.3802 6.8841 3.6037 5.6055 2.9169 2.9252 1.7686 2.0912 3.0143 2.6116 1.2489 2.4330 1.4731 1.9503 1.4001 1.5396 1.3804 1.9041 1.5620 1.8726 2.4591 4.5733 2.4111 5.2579 6.3011 2.5171 1.6951 1.0551 1.2003 1.0572 2.0062 2.1559 2.9118 7.7675 1.5311 5.9157 4.6250 6.3173 8.7764 1.0303 1.0689 1.0646 1.0952 1.1053 1.0999 1.1027 1.0982 1.0640 1.0450 1.0646 1.0808 1.1038 0.0055 0.0035 0.0230 0.0184 0.0247 0.0306 0.0335 0.0265 0.0162 0.0879 0.0705 0.0876 0.1151 0.2052 0.2353 0.2127 0.2580 0.2760 0.5585 0.6550 0.6401 0.2071 0.2170 0.8800 0.7583 0.7786 0.1944 0.2453 0.2062 0.8339 0.7093 0.6509 0.2717 0.8561 1.1052 1.2391 1.6654 1.5482 2.4448 1.5655 2.1415 0.9844 0.6644 1.4378 2.1887 3.4987 1.9628 3.1791 1.7425 1.7853 1.1450 1.4083 2.0689 1.8555 0.9096 1.8410 1.1426 1.5570 1.1613 1.3201 1.2269 1.7797 1.4962 1.8776 2.5020 4.8955 2.6066 5.8087 7.1108 2.9956 2.0687 1.3191 1.5131 1.3519 2.5870 2.8248 3.8360 10.8544 2.2754 9.0593 7.3951 10.1435 14.3763 5.3630 5.5972 5.5800 6.0342 6.1299 6.1586 6.3401 6.7457 7.5193 7.6947 7.9063 8.2970 8.8547 2.4152 3.2032 5.6511 4.4551 7.3313 0.8696 1.4903 1.0357 0.4299 1.8485 2.8908 4.0932 0.0549 2.7948 1.4351 9.8514 3.7183 12.0347 5.5941 6.1654 1.8226 66.0431 71.3512 10.7447 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