Gaussian 09 GINC-KIMIK2026 CBGUSER 000138518 EM64L-G09RevD.01 12-Jul-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 200.1072999999999 0 1 AuxInfo=1/0/N:15,11,12,14,7,10,8,9,13,5,6,2,3,4,1/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s7;s5s9;s7;s10;s1s2s8;s1;s14;s5;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32551.inp" -scrdir="/scratch/" chk=000138518.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138518 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 4 5 5 5 6 7 7 7 8 9 10 11 11 11 12 12 12 14 14 14 15 15 15 13 14 13 6 6 8 10 16 9 8 9 11 13 10 12 17 18 19 20 21 22 15 23 24 25 26 27 1.3774 1.4316 1.252 1.2605 1.2605 1.3705 1.3704 1.0111 1.4083 1.3773 1.4168 1.479 1.43 1.3776 1.4764 1.0895 1.0956 1.0956 1.0955 1.0948 1.0947 1.5138 1.0954 1.0953 1.0935 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 10 3 3 4 8 8 9 5 5 7 6 6 7 5 5 9 7 7 7 17 17 18 10 10 10 20 20 21 1 1 2 1 1 1 15 15 23 14 14 14 25 25 26 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 10 16 16 4 9 9 9 11 11 7 13 13 7 10 10 9 12 12 17 18 19 18 19 19 20 21 22 21 22 22 2 8 8 15 23 24 23 24 24 25 26 27 26 27 27 117.8137 109.5797 125.0937 125.3267 121.0979 119.4451 119.457 107.3771 126.2581 126.3649 107.8384 123.3926 128.769 127.951 124.6768 107.3722 107.8326 120.8267 131.3407 114.6078 110.2982 110.3002 106.5179 106.5109 108.3358 111.5938 110.8824 110.879 107.2602 107.2566 108.8112 122.1194 112.5178 125.3628 109.0098 109.3182 109.3202 109.8932 109.8921 109.3907 110.9597 110.602 110.5985 108.8579 108.8451 106.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 10 10 16 16 8 8 16 16 3 3 4 4 9 9 11 11 8 8 11 11 8 8 8 9 9 9 5 5 7 7 6 6 7 7 5 5 5 9 9 9 1 1 1 23 23 23 24 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 8 15 23 24 7 13 7 13 9 12 9 12 7 10 7 10 5 13 5 13 6 10 6 10 17 18 19 17 18 19 1 2 1 2 5 12 5 12 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 -0.0058 -179.9484 -179.9998 -59.8581 59.8586 0.0479 -179.9898 -179.9698 -0.0075 -0.038 -179.9762 179.9798 0.0416 0.0007 -179.9971 179.9869 -0.0109 -0.0385 -179.9982 179.9909 0.0313 -179.9825 0.0156 -0.012 179.9861 -0.0725 120.1145 -120.252 179.9624 -59.8506 59.7829 -0.0161 -179.9565 179.9379 -0.0025 -179.9885 -0.0592 0.0134 179.9426 -0.0357 119.4724 -119.5369 -179.9573 -60.4492 60.5415 179.9964 -59.0884 59.0996 60.2099 -178.8749 -60.6869 -60.2155 60.6997 178.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5915 LenP2D= 19818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.01043 0.01078 0.01273 0.01582 0.01589 0.01692 0.01692 0.01926 0.01991 0.02006 0.02082 0.02181 0.02217 0.04851 0.05442 0.05447 0.05833 0.06198 0.06749 0.07325 0.07381 0.07533 0.10031 0.10969 0.13592 0.14379 0.15647 0.16000 0.16000 0.16000 0.16002 0.16019 0.16025 0.16063 0.16148 0.19748 0.22138 0.23746 0.24061 0.24999 0.25000 0.25000 0.25001 0.25002 0.25066 0.25905 0.29672 0.31216 0.32243 0.34133 0.34173 0.34185 0.34202 0.34231 0.34234 0.34270 0.34318 0.34405 0.34414 0.34732 0.34966 0.36754 0.40194 0.41004 0.44167 0.45702 0.46031 0.47589 0.48408 0.50474 0.51155 0.73310 0.79407 0.82262 RFO step: Lambda=-4.15167210D-08. 1 2 0.00012604 0.00000001 0.00000056 0.00000056 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 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 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 2.67465 2.82240 2.37328 2.45002 2.46061 2.66705 2.58964 1.92971 2.71678 2.66231 2.73051 2.83877 2.75989 2.69441 2.82862 2.07923 2.08706 2.08705 2.08692 2.08545 2.08545 2.88187 2.08783 2.08783 2.08832 2.08563 2.08563 2.01897 1.94290 2.13051 2.20977 2.14978 2.07014 2.06327 1.83104 2.20778 2.24437 1.89017 2.10534 2.28767 2.20409 2.15789 1.92120 1.83947 2.14181 2.30191 1.92677 1.93345 1.93346 1.91269 1.91276 1.84294 1.93812 1.93508 1.93509 1.90454 1.90453 1.84385 2.14562 1.91277 2.22480 1.86782 1.88868 1.88868 1.96430 1.96430 1.88734 1.91331 1.93895 1.93894 1.88749 1.88749 1.89619 -0.00006 -3.14153 -3.14155 -1.02056 1.02065 0.00008 -3.14156 -3.14155 -0.00001 -0.00006 3.14154 3.14158 -0.00001 -0.00008 3.14153 -3.14139 0.00022 -0.00007 3.14158 3.14155 0.00002 -3.14155 0.00003 0.00002 -3.14159 -0.00036 2.12158 -2.12239 3.14127 -1.01998 1.01923 -0.00002 -3.14149 3.14150 0.00003 -3.14159 0.00000 0.00001 -3.14158 0.00003 2.12045 -2.12038 -3.14155 -1.02114 1.02122 -3.14159 -1.05651 1.05651 1.06901 -3.12909 -1.01607 -1.06901 1.01607 3.12909 0.00000 0.00001 0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 0.00009 0.00003 0.00006 0.00001 0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00013 0.00001 0.00005 0.00004 0.00000 0.00003 0.00001 0.00009 0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00005 -0.00004 -0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00005 -0.00004 0.00000 0.00005 -0.00006 -0.00002 -0.00002 0.00007 0.00007 -0.00005 -0.00003 -0.00001 -0.00001 0.00005 0.00005 -0.00004 0.00002 0.00002 -0.00004 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00011 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00004 -0.00005 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00011 0.00012 -0.00012 -0.00011 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00005 0.00005 -0.00004 0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00000 -0.00003 0.00003 -0.00009 -0.00012 -0.00006 0.00009 0.00006 0.00012 0.00004 0.00008 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00014 0.00005 0.00012 0.00002 0.00002 0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00014 -0.00013 -0.00013 0.00010 0.00003 -0.00005 0.00009 -0.00005 0.00004 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00004 0.00005 0.00004 -0.00006 -0.00007 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00005 0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00015 -0.00009 -0.00007 0.00000 0.00012 0.00009 0.00004 0.00000 0.00002 0.00001 -0.00004 -0.00004 0.00011 0.00004 0.00007 0.00000 -0.00004 -0.00004 -0.00001 0.00000 0.00007 0.00005 0.00010 0.00002 0.00001 0.00005 -0.00005 -0.00005 0.00003 0.00003 -0.00005 -0.00001 -0.00005 -0.00002 0.00001 -0.00005 0.00007 -0.00004 -0.00009 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00005 0.00001 0.00005 -0.00002 -0.00003 -0.00005 0.00002 0.00005 0.00003 0.00001 0.00003 0.00000 0.00023 0.00006 0.00014 0.00003 0.00007 0.00004 0.00004 0.00006 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00008 0.00003 0.00003 0.00002 0.00001 0.00001 0.00003 0.00000 0.00014 -0.00015 -0.00007 0.00007 0.00000 -0.00009 0.00014 -0.00005 0.00007 -0.00004 -0.00002 0.00003 -0.00007 0.00004 -0.00002 -0.00003 0.00005 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00006 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00006 0.00006 0.00006 -0.00003 -0.00003 -0.00013 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00004 -0.00005 0.00001 0.00004 -0.00004 -0.00015 -0.00009 -0.00007 0.00000 0.00012 0.00009 0.00003 0.00000 0.00013 0.00013 -0.00015 -0.00016 0.00012 0.00004 0.00008 0.00000 -0.00005 -0.00004 -0.00001 0.00000 0.00006 0.00009 0.00006 0.00001 0.00004 0.00000 0.00000 -0.00009 0.00008 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 0.00010 0.00010 0.00010 2.67462 2.82235 2.37330 2.45007 2.46064 2.66706 2.58967 1.92971 2.71701 2.66237 2.73064 2.83881 2.75996 2.69445 2.82866 2.07930 2.08705 2.08703 2.08696 2.08545 2.08545 2.88194 2.08786 2.08786 2.08834 2.08564 2.08564 2.01900 1.94290 2.13066 2.20963 2.14971 2.07020 2.06327 1.83095 2.20792 2.24432 1.89024 2.10530 2.28765 2.20412 2.15782 1.92124 1.83945 2.14177 2.30196 1.92675 1.93348 1.93349 1.91270 1.91276 1.84288 1.93808 1.93510 1.93509 1.90453 1.90453 1.84388 2.14564 1.91278 2.22477 1.86789 1.88874 1.88874 1.96427 1.96427 1.88722 1.91330 1.93891 1.93891 1.88751 1.88751 1.89623 -0.00001 -3.14158 -3.14155 -1.02052 1.02062 -0.00007 3.14153 3.14157 -0.00001 0.00006 -3.14155 -3.14158 -0.00001 0.00005 -3.14153 -3.14155 0.00006 0.00005 -3.14156 -3.14156 0.00002 -3.14159 -0.00001 0.00001 -3.14159 -0.00029 2.12167 -2.12234 3.14128 -1.01994 1.01924 -0.00002 -3.14159 3.14159 0.00002 3.14155 -0.00001 -0.00003 3.14159 0.00004 2.12044 -2.12034 -3.14158 -1.02119 1.02122 3.14159 -1.05651 1.05651 1.06891 -3.12919 -1.01618 -1.06891 1.01618 3.12919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000014 0.000553 0.000126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.977624e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 5 5 5 6 7 7 7 8 9 10 11 11 11 12 12 12 14 14 14 15 15 15 13 14 13 6 6 8 10 16 9 8 9 11 13 10 12 17 18 19 20 21 22 15 23 24 25 26 27 1.4154 1.4935 1.2559 1.2965 1.3021 1.4113 1.3704 1.0212 1.4377 1.4088 1.4449 1.5022 1.4605 1.4258 1.4968 1.1003 1.1044 1.1044 1.1043 1.1036 1.1036 1.525 1.1048 1.1048 1.1051 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 8 8 10 3 3 4 8 8 9 5 5 7 6 6 7 5 5 9 7 7 7 17 17 18 10 10 10 20 20 21 1 1 2 1 1 1 15 15 23 14 14 14 25 25 26 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 10 16 16 4 9 9 9 11 11 7 13 13 7 10 10 9 12 12 17 18 19 18 19 19 20 21 22 21 22 22 2 8 8 15 23 24 23 24 24 25 26 27 26 27 27 115.6787 111.3199 122.0694 126.6107 123.1735 118.6101 118.2164 104.9107 126.4965 128.5928 108.2988 120.6273 131.0739 126.2851 123.6382 110.0768 105.3939 122.7164 131.8896 110.396 110.7785 110.7794 109.5889 109.5929 105.5927 111.046 110.872 110.8723 109.1219 109.1217 105.6448 122.9349 109.5936 127.4715 107.0184 108.2134 108.2134 112.5461 112.5461 108.1368 109.6243 111.0934 111.0933 108.1453 108.1453 108.6436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 10 10 16 16 8 8 16 16 3 3 4 4 9 9 11 11 8 8 11 11 8 8 8 9 9 9 5 5 7 7 6 6 7 7 5 5 5 9 9 9 1 1 1 23 23 23 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 13 13 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 8 15 23 24 7 13 7 13 9 12 9 12 7 10 7 10 5 13 5 13 6 10 6 10 17 18 19 17 18 19 1 2 1 2 5 12 5 12 20 21 22 20 21 22 25 26 27 25 26 27 25 26 -0.0032 -179.9964 -179.9976 -58.474 58.479 0.0048 180.0018 180.0023 -0.0007 -0.0034 -180.0031 -180.0008 -0.0005 -0.0044 -180.0035 -179.9884 0.0125 -0.0039 -180.0005 -180.0024 0.001 -179.9973 0.0019 0.0011 -179.9996 -0.0206 121.5574 -121.6041 179.9813 -58.4407 58.3978 -0.0013 -179.9942 179.9949 0.002 180.0001 -0.0002 0.0008 180.0005 0.0019 121.4928 -121.4889 -179.9977 -58.5068 58.5115 180.0 -60.5333 60.5334 61.2498 -179.2836 -58.2168 -61.2498 58.2168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:15,11,12,14,7,10,8,9,13,5,6,2,3,4,1/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s7;s5s9;s7;s10;s1s2s8;s1;s14;s5;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301850 0.000000 6.545501 5.724993 0.000000 6.723276 6.651087 2.195207 0.000000 2.714826 3.626345 4.512583 4.139357 0.000000 5.926125 5.553545 1.260519 1.260459 3.580089 0.000000 3.668376 3.017554 2.899318 3.648519 2.220768 2.538631 0.000000 2.334683 2.384317 4.214409 4.532371 1.370509 3.624801 1.377324 0.000000 4.525418 4.361011 2.305975 2.306063 2.220799 1.408294 1.416778 2.251636 0.000000 4.068129 4.621006 3.589039 2.812136 1.370402 2.467495 2.251764 2.239441 1.377571 0.000000 4.493777 3.022966 2.886287 4.414515 3.657228 3.160844 1.479036 2.548364 2.584515 3.687277 0.000000 5.114742 6.015998 4.409805 2.860602 2.476194 3.154444 3.709454 3.638387 2.600864 1.476438 5.106912 0.000000 1.377367 1.252031 5.425341 5.951243 2.465878 4.988839 2.531529 1.430020 3.654363 3.608797 3.148472 4.920693 0.000000 1.431631 2.718854 7.815255 8.132023 4.145498 7.286738 4.915938 3.662992 5.900280 5.499554 5.494691 6.521968 2.405590 0.000000 2.398566 4.207123 8.933263 8.950095 4.817877 8.254324 6.065901 4.718958 6.846088 6.179762 6.837303 6.937942 3.689374 1.513829 0.000000 2.478017 4.011136 5.499626 4.928936 1.011134 4.510910 3.194927 2.119926 3.195902 2.121998 4.588662 2.747599 2.763299 3.827486 4.200404 0.000000 4.185776 2.281491 3.963015 5.473235 4.059647 4.228786 2.171729 2.749897 3.497263 4.409177 1.089456 5.876822 2.812243 4.950176 6.389577 4.869058 0.000000 5.208164 3.732403 2.681037 4.397508 4.243418 3.176162 2.124190 3.253180 2.909518 4.102918 1.095606 5.435171 3.891863 6.196621 7.530989 5.189016 1.750997 0.000000 5.208943 3.733502 2.679652 4.396753 4.243706 3.175236 2.124221 3.253937 2.909142 4.102916 1.095614 5.434722 3.892970 6.197230 7.531460 5.189339 1.750924 1.776500 0.000000 4.905992 6.206839 5.448889 3.953392 2.586689 4.206087 4.343106 3.927550 3.463470 2.137838 5.806084 1.095454 5.013816 6.238638 6.422915 2.427989 6.448591 6.207130 6.206823 0.000000 5.804512 6.604709 4.434154 2.696918 3.196076 3.213375 4.167279 4.254447 2.963441 2.128545 5.472732 1.094771 5.557351 7.203382 7.626656 3.499359 6.303666 5.866080 5.589342 1.763581 0.000000 5.805040 6.605351 4.434699 2.696639 3.196367 3.213724 4.167931 4.254803 2.963861 2.128462 5.473467 1.094719 5.557767 7.204206 7.627480 3.499591 6.304651 5.590613 5.866052 1.763498 1.780400 0.000000 2.070501 2.692832 7.999725 8.472753 4.638845 7.566586 5.142522 4.003386 6.218660 5.945745 5.547711 7.036270 2.688000 1.095379 2.149421 4.425957 4.902587 6.102403 6.357907 6.819185 7.803654 7.597874 0.000000 2.070473 2.692780 7.998587 8.471716 4.638110 7.565496 5.141598 4.002860 6.217676 5.944919 5.546839 7.035208 2.688003 1.095309 2.149354 4.425319 4.901609 6.356528 6.102216 6.818190 7.595816 7.803403 1.787800 0.000000 3.355946 4.838810 9.895118 10.006115 5.885569 9.271152 7.004974 5.689966 7.865297 7.252232 7.654300 8.031276 4.540498 2.161421 1.093509 5.292203 7.098330 8.340464 8.340876 7.509050 8.713420 8.714378 2.499308 2.499291 0.000000 2.655711 4.631920 8.967771 8.825887 4.728331 8.214130 6.169482 4.815733 6.819849 6.044945 7.054327 6.675612 3.967129 2.158120 1.095066 4.020160 6.702708 7.839369 7.637944 6.087153 7.250730 7.464261 3.063372 2.497879 1.780176 0.000000 2.655745 4.631922 8.968838 8.826966 4.729131 8.215201 6.170290 4.816216 6.820812 6.045845 7.055028 6.676835 3.967137 2.158075 1.095065 4.020957 6.703413 7.638129 7.840486 6.088383 7.464846 7.252764 2.497796 3.063270 1.780033 1.759001 0.000000 1.2866903 0.3187905 0.2571431 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172 173 174 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 -18.81729 -18.78288 -18.78258 -18.76053 -14.21003 -14.07906 -10.03907 -9.98044 -9.96289 -9.95752 -9.95641 -9.93767 -9.91735 -9.90217 -9.88096 -1.13201 -1.03352 -0.96009 -0.95591 -0.94391 -0.79343 -0.75742 -0.72451 -0.69683 -0.66562 -0.65371 -0.59789 -0.55308 -0.52991 -0.52444 -0.51270 -0.48430 -0.47205 -0.45855 -0.44793 -0.42907 -0.42659 -0.41312 -0.40423 -0.39620 -0.37823 -0.37386 -0.36854 -0.36561 -0.35514 -0.35429 -0.32881 -0.32520 -0.31207 -0.26684 -0.25793 -0.25613 -0.25053 -0.23336 -0.22349 -0.22276 -0.11468 -0.08101 0.01229 0.03461 0.05697 0.07098 0.07947 0.09046 0.09830 0.10640 0.11573 0.12813 0.13607 0.15176 0.15375 0.15739 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5.557021 3.985274 2.636933 4.280221 4.466425 4.020660 3.531782 2.155779 5.954108 1.104349 5.080838 6.202751 6.283514 2.516084 6.532290 6.366306 6.366227 0.000000 5.782498 6.746038 4.514167 2.683829 3.248889 3.256321 4.274936 4.345452 3.020524 2.153012 5.607145 1.103571 5.650739 7.231343 7.558278 3.596348 6.393236 5.998573 5.734672 1.798865 0.000000 5.782451 6.746003 4.514250 2.684063 3.248872 3.256376 4.274944 4.345416 3.020554 2.153016 5.607164 1.103573 5.650684 7.231305 7.558233 3.596319 6.393334 5.734855 5.998331 1.798865 1.758578 0.000000 2.117275 2.696248 8.128249 8.548749 4.633904 7.659202 5.245931 4.046250 6.270237 5.960682 5.718899 7.042951 2.709566 1.104831 2.199635 4.322329 5.034522 6.307102 6.552375 6.792268 7.835086 7.631621 0.000000 2.117275 2.696276 8.128184 8.548645 4.633853 7.659151 5.245888 4.046232 6.270185 5.960630 5.718861 7.042899 2.709601 1.104831 2.199634 4.322275 5.034376 6.551912 6.307619 6.792209 7.631605 7.835009 1.789203 0.000000 3.397128 4.887595 9.999443 10.012296 5.852359 9.322152 7.113175 5.746200 7.884546 7.205618 7.843856 7.945139 4.596277 2.163081 1.105093 5.157253 7.258996 8.556408 8.556875 7.375419 8.656533 8.656494 2.546436 2.546435 0.000000 2.686936 4.683090 9.028583 8.791440 4.686800 8.226447 6.256208 4.867003 6.809866 5.973466 7.210025 6.568252 4.027198 2.180650 1.103668 3.892674 6.822654 8.013943 7.815060 5.941384 7.170095 7.386658 3.115403 2.549045 1.788570 0.000000 2.686936 4.683074 9.028641 8.791542 4.686850 8.226494 6.256244 4.867017 6.809913 5.973517 7.210055 6.568307 4.027174 2.180649 1.103668 3.892733 6.822761 7.814636 8.014328 5.941452 7.386756 7.170094 2.549045 3.115401 1.788570 1.793031 0.000000 1.2050475 0.3142447 0.2508188 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5890 LenP2D= 19658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.00D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.107712887962 -759.125071929800 -0.017359041838 -756.931654585943 2.193417343856 -759.342336148779 -2.410681562835 -759.489097880747 -0.146761731969 -759.487706874791 0.001391005957 -759.539650619142 -0.051943744351 -759.553271369004 -0.013620749862 -759.555400065510 -0.002128696506 -759.555592559645 -0.000192494135 -759.555593850958 -0.000001291313 -759.555605021382 -0.000011170424 -759.555623288725 -0.000018267343 -759.555645976532 -0.000022687806 -759.555646720748 -0.000000744216 -759.555536745803 0.000109974944 -759.555536801746 -0.000000055943 -759.555536747993 0.000000053753 -759.555536852578 -0.000000104585 -759.555536963025 -0.000000110447 -759.555536965340 -0.000000002314 -759.555536965411 -0.000000000072 -759.555536965487 -0.000000000075 -759.555536965474 0.000000000013 -759.555536965 24 7.572986231554e+02 -3.797962786113e+03 1.270568985555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18164995e+00 1.81437519e+00 -4.09255827e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016924458 0.029254965 0.000040795 0.006367655 -0.011809282 0.000043763 -0.007459818 -0.046378945 -0.000028371 -0.024890219 0.044893963 0.000006757 -0.011615870 0.021579314 0.000082676 0.007973770 -0.004192964 0.000023375 -0.006339680 -0.035093128 0.000058918 0.010148136 -0.007143587 -0.000041953 0.007645038 -0.009409384 0.000001525 0.010975006 0.041293446 -0.000097781 -0.001067627 -0.014207652 -0.000033909 -0.000279089 0.009388802 0.000009755 0.005662560 -0.017461544 -0.000111734 0.025816023 -0.006324115 0.000025358 -0.006017966 0.008181816 0.000023922 0.005838705 0.004719695 0.000008716 0.009665420 0.003716400 0.000011009 -0.007751327 -0.002600151 0.001679918 -0.007758522 -0.002583872 -0.001660444 0.006183481 0.003635500 -0.000002266 -0.007042903 0.000919715 -0.001498395 -0.007069333 0.000930443 0.001516924 0.000393653 -0.007402831 0.003314813 0.000389841 -0.007428754 -0.003356396 0.005770379 -0.002396996 -0.000015883 0.000695111 0.002957179 -0.006132612 0.000692034 0.002961969 0.006131518 0.046378945 0.012376466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.573530726235 -759.573546711558 -0.000015985323 -759.573546710841 0.000000000717 -759.573546755977 -0.000000045136 -759.573546781844 -0.000000025866 -759.573546789225 -0.000000007382 -759.573546790140 -0.000000000915 -759.573546790205 -0.000000000065 -759.573546790202 0.000000000004 -759.573546790 9 7.561802734734e+02 -3.763114607300e+03 1.253949633838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.816384 -18.786138 -18.784859 -18.769049 -14.203303 -14.081942 -10.043610 -9.988768 -9.968689 -9.965200 -9.965118 -9.948593 -9.923773 -9.908942 -9.892628 -1.094952 -1.014290 -0.942989 -0.937863 -0.936822 -0.777451 -0.749720 -0.715694 -0.689619 -0.657527 -0.649404 -0.590803 -0.554479 -0.523180 -0.519883 -0.502094 -0.465184 -0.463485 -0.447553 -0.441389 -0.424361 -0.419289 -0.411657 -0.400778 -0.391307 -0.382857 -0.370350 -0.369699 -0.362523 -0.358777 -0.351697 -0.333335 -0.331051 -0.319591 -0.267576 -0.254833 -0.250577 -0.245888 -0.238898 -0.225418 -0.223610 -0.121185 -0.086174 0.001061 0.025201 0.043044 0.058432 0.071830 0.083730 0.089441 0.095327 0.104145 0.119533 0.123839 0.135452 0.147165 0.150685 0.155038 0.157325 0.161109 0.165576 0.178073 0.179297 0.186514 0.189270 0.197090 0.213020 0.224471 0.230164 0.240146 0.254919 0.256878 0.260490 0.262856 0.275641 0.277702 0.290566 0.294111 0.307469 0.308066 0.318386 0.332827 0.341412 0.355265 0.359193 0.382061 0.387672 0.395428 0.424218 0.427227 0.437921 0.460972 0.480379 0.483139 0.499513 0.512937 0.535087 0.540105 0.556120 0.574562 0.578672 0.632321 0.662394 0.683227 0.694175 0.712262 0.717451 0.728561 0.745879 0.766873 0.796207 0.806403 0.832505 0.848572 0.859597 0.870377 0.883120 0.885590 0.937985 0.942349 0.946194 0.976059 1.000980 1.038674 1.051007 1.062662 1.065553 1.068799 1.071029 1.091121 1.117980 1.129387 1.171807 1.222210 1.246302 1.259387 1.286750 1.327344 1.398245 1.464377 1.583759 1.669291 1.728647 1.755202 22.293536 22.467344 22.479692 22.556617 22.603566 22.613352 22.637907 22.651417 22.749741 31.360535 31.460259 41.469571 41.504435 41.539696 41.564328 29.116139 29.116907 29.117044 29.117081 22.046984 22.044178 15.956148 15.955996 15.959910 15.952747 15.953255 15.955010 15.955611 15.956582 15.955462 2.477296 2.458682 2.069551 2.709295 2.689596 1.869266 1.647057 1.567786 1.825209 1.632832 1.524472 1.691950 1.642062 2.012734 1.728539 1.746983 2.128248 1.541121 1.162726 1.934263 2.111484 1.219584 2.199822 1.468031 1.149531 1.258447 1.159845 1.564204 1.302505 1.400550 1.203590 1.316960 1.281573 2.033158 2.207001 2.436422 1.619237 2.409290 2.455226 2.573641 1.501314 2.579470 2.043782 1.978456 1.947449 2.022014 1.764750 1.208720 1.934981 1.734168 2.013405 1.495419 1.709116 1.227008 1.934041 1.231095 1.106178 1.822192 1.430905 0.969202 1.338794 1.198814 1.837180 1.029058 2.115465 2.066004 1.897183 1.368086 1.932080 1.246992 1.489910 1.327709 1.798141 1.219711 1.469047 1.389800 2.200119 1.595625 1.974148 1.328487 2.031127 2.264759 1.342459 2.515267 2.443184 2.586014 1.425505 1.875620 2.354757 1.538610 2.804874 2.167109 2.413919 1.740976 2.749229 2.759046 2.358185 1.989172 2.370679 2.069430 2.504076 2.773878 2.582426 2.646250 2.798865 2.441648 2.650931 2.390588 2.312524 2.571134 2.653294 2.480168 2.721437 2.762123 2.983285 2.852982 2.993456 2.483185 2.602779 2.879898 3.074373 2.779854 2.687784 2.833291 2.466610 2.539684 2.611121 2.621212 2.766670 2.539409 2.806508 2.935635 3.009909 2.835512 2.907818 2.892983 3.177745 2.724099 3.863510 3.708787 4.925361 5.081001 5.369049 5.369510 57.411082 57.413944 57.406791 57.410285 57.384623 57.389777 57.390981 57.390307 57.388900 80.066382 80.073140 105.851170 105.848427 105.841139 105.838863 7.561802734735D+02 PT1288.400S 2017-07-12T14:12:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.285337 -0.246493 -0.202811 -0.215626 -0.410548 0.043391 0.220448 0.030359 0.046638 0.306659 -0.813686 -0.775782 0.190336 -0.214622 -0.684093 0.344741 0.287651 0.246681 0.246694 0.211751 0.270030 0.270063 0.229053 0.229069 0.222139 0.226641 0.226653 0.00000 -14.08194 -10.04361 -9.98877 -9.96869 -9.96520 -9.96512 -9.94859 -9.92377 -9.90894 -9.89263 -1.09495 -1.01429 -0.94299 -0.93786 -0.93682 -0.77745 -0.74972 -0.71569 -0.68962 -0.65753 -0.64940 -0.59080 -0.55448 -0.52318 -0.51988 -0.50209 -0.46518 -0.46348 -0.44755 -0.44139 -0.42436 -0.41929 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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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13239 0.85932 0.94571 0.90593 0.99091 1.15544 1.26975 0.20563 0.37195 0.48530 1.13253 0.85915 0.97595 0.86080 1.27911 1.06322 1.03247 0.41532 0.23496 0.38585 1.13276 0.85884 0.98942 0.93456 1.31602 0.92170 1.05004 0.42608 0.20438 0.38210 1.13275 0.85886 0.98760 0.93521 1.19823 1.03253 1.05917 0.37198 0.26511 0.39032 1.15917 0.83106 0.83327 0.73946 1.00307 0.99875 1.11187 0.13845 0.18285 0.43798 1.15964 0.83049 0.89156 0.64756 1.00039 0.94713 0.96999 0.16758 0.03355 0.31369 1.17439 0.81389 0.75704 0.39978 0.88350 0.92993 0.76091 -0.04118 -0.09937 0.19158 1.17424 0.81396 0.74914 0.39768 0.92702 0.78866 0.90100 -0.00909 -0.05675 0.24725 1.17422 0.81399 0.74756 0.42544 0.79320 0.91577 0.91475 -0.02339 -0.03795 0.24130 1.17440 0.81403 0.76579 0.28928 0.81611 0.94734 0.78627 -0.00771 -0.07329 0.17497 1.17415 0.81432 0.72319 0.72445 0.96653 0.84699 0.93378 0.23233 0.14896 0.22141 1.17416 0.81434 0.72520 0.70801 0.94156 0.85516 0.94959 0.19920 0.14644 0.24475 1.17456 0.81385 0.79663 0.22373 0.88195 0.82824 0.75401 0.08553 0.08603 0.17128 1.17444 0.81423 0.75084 0.59756 0.66082 0.93047 0.98139 0.01928 0.08226 0.19939 1.17422 0.81437 0.72578 0.68311 0.91044 0.87613 0.93432 0.19159 0.14111 0.22484 0.48168 0.16693 0.50562 0.22709 0.50427 0.24577 0.50427 0.24575 0.50961 0.28130 0.50184 0.22721 0.50184 0.22722 0.51281 0.25457 0.51281 0.25457 0.50679 0.27378 0.50889 0.26353 0.50889 0.26353 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 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.322330 -0.239357 -0.215899 -0.231752 -0.435941 0.038416 0.229543 0.066894 0.035118 0.312797 -0.786108 -0.758421 0.184179 -0.210685 -0.675894 0.351388 0.267290 0.249966 0.249981 0.209090 0.270952 0.270940 0.232620 0.232620 0.219430 0.227582 0.227583 0.00000 2.29319990e+00 1.72839095e+00 -8.12333095e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8287 4.3931 -0.0002 7.2989 -98.7393 -84.9927 -86.4057 3.6115 -0.0023 -0.0009 -8.6934 5.0532 3.6402 3.6115 -0.0023 -0.0009 167.4991 24.0834 0.0550 -19.5154 22.0150 0.0099 -10.8362 -3.3409 0.0176 -0.0032 -4081.6822 -1141.4127 -107.2085 -3.8724 0.0740 -4.6211 0.0136 0.1274 0.0198 -924.7513 -661.5999 -207.3210 0.0092 0.0472 -9.9834 0 -759.5735468 8.25E-9 1.812E-5 -6.4633514,3.7569545,2.7063969,2.6850288,-0.0016903,-0.0006808 C01 [X(C9H12N2O4)] 2.2931999 1.728391 -0.0000812 @ -0.000008351 0.000007627 0.000004162 0.000001731 -0.000015887 0.000005941 -0.000028990 -0.000028641 0.000012978 -0.000020106 0.000010339 0.000013500 0.000037901 -0.000012583 0.000007865 -0.000043474 0.000007567 -0.000037938 0.000043741 -0.000073605 0.000006635 -0.000027211 0.000028394 -0.000005516 0.000051625 0.000025910 0.000009504 -0.000004291 0.000024141 -0.000002256 -0.000037669 0.000005420 0.000002648 -0.000021147 0.000002779 -0.000001349 0.000023308 0.000005711 -0.000016078 -0.000019661 0.000002747 0.000000351 0.000013847 0.000021571 0.000000197 -0.000013060 0.000017539 0.000000742 0.000021182 -0.000008369 -0.000000043 -0.000001615 -0.000003180 -0.000007618 -0.000000441 -0.000002678 0.000006245 0.000013115 0.000009577 0.000000530 0.000002094 0.000000998 -0.000000909 0.000002454 0.000000845 0.000000608 0.000006860 -0.000010247 0.000000854 0.000006604 -0.000010309 -0.000000980 0.000006072 -0.000002008 -0.000000045 -0.000002212 -0.000001796 -0.000004911 -0.000002305 -0.000001863 0.000004885 200.1072999999999 AuxInfo=1/0/N:15,11,12,14,7,10,8,9,13,5,6,2,3,4,1/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s7;s5s9;s7;s10;s1s2s8;s1;s14;s5;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138518 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:15,11,12,14,7,10,8,9,13,5,6,2,3,4,1/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s7;s5s9;s7;s10;s1s2s8;s1;s14;s5;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-631.inp" -scrdir="/scratch/" chk=000138518-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 000138518 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000082 0.000022 0.002904 0.000898 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.084253e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.4111551407 174 408 174 56 56 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 27 27 27 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 0 200.1072999999999 AuxInfo=1/0/N:15,11,12,14,7,10,8,9,13,5,6,2,3,4,1/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s7;s5s9;s7;s10;s1s2s8;s1;s14;s5;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348049 0.000000 6.603466 5.911229 0.000000 6.724831 6.828182 2.285565 0.000000 2.656781 3.681533 4.562517 4.162861 0.000000 5.948279 5.722414 1.296493 1.302102 3.609477 0.000000 3.731251 3.150834 2.913712 3.715457 2.285886 2.571649 0.000000 2.350024 2.437605 4.253488 4.587630 1.411342 3.663062 1.408835 0.000000 4.514174 4.483642 2.352195 2.352124 2.224466 1.437660 1.444922 2.262790 0.000000 4.020904 4.734208 3.676914 2.843402 1.370379 2.524052 2.352702 2.296994 1.425820 0.000000 4.621392 3.215426 2.922278 4.526334 3.745351 3.232825 1.502215 2.599806 2.655634 3.815996 0.000000 5.067550 6.138984 4.513253 2.883305 2.517097 3.222702 3.826447 3.725027 2.668993 1.496839 5.251551 0.000000 1.415364 1.255884 5.523590 6.044730 2.495002 5.076017 2.611810 1.460468 3.707432 3.668709 3.263631 4.998597 0.000000 1.493549 2.760845 7.951142 8.205016 4.148527 7.383449 5.040700 3.731394 5.959406 5.514204 5.687514 6.522506 2.462918 0.000000 2.426857 4.253449 9.009718 8.933649 4.770829 8.280936 6.155988 4.763907 6.844293 6.115800 7.002964 6.840277 3.740669 1.525019 0.000000 2.323569 3.981429 5.569452 4.983569 1.021158 4.566801 3.254693 2.136598 3.220980 2.142383 4.664203 2.822839 2.725806 3.724533 4.053933 0.000000 4.268019 2.419989 4.019315 5.569160 4.078516 4.290627 2.149264 2.725489 3.526430 4.477507 1.100283 5.965562 2.852673 5.100807 6.522133 4.859770 0.000000 5.355535 3.949029 2.704344 4.511399 4.345065 3.246472 2.157208 3.322136 2.989126 4.241838 1.104426 5.588474 4.027915 6.414636 7.719585 5.284663 1.801446 0.000000 5.355937 3.949550 2.703638 4.510830 4.345163 3.245984 2.157213 3.322384 2.988887 4.241739 1.104417 5.588318 4.028361 6.415103 7.720021 5.284818 1.801483 1.759325 0.000000 4.838232 6.301948 5.557022 3.985274 2.636933 4.280221 4.466425 4.020661 3.531782 2.155779 5.954108 1.104350 5.080838 6.202751 6.283514 2.516084 6.532290 6.366305 6.366227 0.000000 5.782499 6.746038 4.514167 2.683828 3.248890 3.256320 4.274935 4.345452 3.020524 2.153012 5.607145 1.103571 5.650739 7.231343 7.558278 3.596348 6.393236 5.998572 5.734672 1.798866 0.000000 5.782452 6.746003 4.514250 2.684063 3.248873 3.256376 4.274944 4.345416 3.020555 2.153017 5.607164 1.103574 5.650685 7.231306 7.558234 3.596320 6.393334 5.734855 5.998331 1.798865 1.758578 0.000000 2.117275 2.696249 8.128249 8.548749 4.633904 7.659202 5.245931 4.046250 6.270236 5.960681 5.718899 7.042951 2.709566 1.104831 2.199636 4.322329 5.034521 6.307101 6.552375 6.792268 7.835086 7.631621 0.000000 2.117274 2.696277 8.128185 8.548645 4.633853 7.659151 5.245888 4.046232 6.270185 5.960630 5.718861 7.042899 2.709601 1.104830 2.199634 4.322275 5.034376 6.551912 6.307619 6.792209 7.631605 7.835009 1.789203 0.000000 3.397128 4.887595 9.999443 10.012297 5.852360 9.322152 7.113175 5.746200 7.884546 7.205618 7.843856 7.945139 4.596277 2.163082 1.105093 5.157253 7.258996 8.556408 8.556875 7.375419 8.656534 8.656495 2.546436 2.546435 0.000000 2.686936 4.683090 9.028583 8.791440 4.686800 8.226446 6.256208 4.867003 6.809866 5.973466 7.210025 6.568252 4.027198 2.180650 1.103668 3.892674 6.822653 8.013943 7.815059 5.941385 7.170095 7.386659 3.115403 2.549045 1.788570 0.000000 2.686936 4.683074 9.028641 8.791541 4.686850 8.226493 6.256243 4.867016 6.809912 5.973516 7.210055 6.568306 4.027174 2.180649 1.103668 3.892733 6.822760 7.814635 8.014327 5.941451 7.386756 7.170094 2.549046 3.115401 1.788571 1.793031 0.000000 C9H12N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:15,11,12,14,7,10,8,9,13,5,6,2,3,4,1/E:(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s6s7;s5s9;s7;s10;s1s2s8;s1;s14;s5;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2050475 0.3142447 0.2508188 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= 6555 NPrTT= 33762 LenC2= 5890 LenP2D= 19658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.00D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.130177802916 -759.266626016768 -0.136448213852 -759.371548827143 -0.104922810375 -757.930124229313 1.441424597830 -759.425815146286 -1.495690916973 -759.478748876016 -0.052933729731 -759.501473312319 -0.022724436303 -759.544169240208 -0.042695927889 -759.573316480835 -0.029147240627 -759.573501757644 -0.000185276808 -759.573608963554 -0.000107205910 -759.573613166969 -0.000004203415 -759.573547945876 0.000065221093 -759.573546024404 0.000001921472 -759.573548175713 -0.000002151309 -759.573548156104 0.000000019608 -759.573548261753 -0.000000105649 -759.573548271703 -0.000000009950 -759.573548272656 -0.000000000953 -759.573548272717 -0.000000000061 -759.573548272716 0.000000000001 -759.573548273 21 7.561802530229e+02 -3.763114550202e+03 1.253949593766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595599. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 4.81D+02 1.32D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 5.99D+02 9.16D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 1.27D+00 1.10D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 8.16D-04 3.43D-03. 59 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 1.31D-07 4.90D-05. 12 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 1.31D-11 6.34D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 1.98D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.580 2.578 147.197 -0.007 0.003 69.268 358.854 13.674 343.314 -0.011 0.011 108.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242S 2017-07-12T14:17:27.000+02:00 -18.81639 -18.78614 -18.78486 -18.76905 -14.20330 -14.08194 -10.04361 -9.98877 -9.96869 -9.96520 -9.96512 -9.94859 -9.92377 -9.90894 -9.89263 -1.09495 -1.01429 -0.94299 -0.93786 -0.93682 -0.77745 -0.74972 -0.71569 -0.68962 -0.65753 -0.64941 -0.59080 -0.55448 -0.52318 -0.51988 -0.50209 -0.46518 -0.46349 -0.44755 -0.44139 -0.42436 -0.41929 -0.41166 -0.40078 -0.39131 -0.38286 -0.37035 -0.36970 -0.36252 -0.35878 -0.35170 -0.33334 -0.33105 -0.31959 -0.26758 -0.25483 -0.25058 -0.24589 -0.23890 -0.22542 -0.22361 -0.12119 -0.08617 0.00106 0.02520 0.04304 0.05843 0.07183 0.08373 0.08944 0.09533 0.10414 0.11953 0.12384 0.13545 0.14716 0.15069 0.15504 0.15732 0.16111 0.16557 0.17807 0.17930 0.18652 0.18927 0.19709 0.21302 0.22447 0.23017 0.24015 0.25491 0.25688 0.26049 0.26285 0.27564 0.27770 0.29056 0.29410 0.30747 0.30806 0.31838 0.33283 0.34142 0.35527 0.35919 0.38206 0.38766 0.39543 0.42422 0.42722 0.43792 0.46097 0.48038 0.48314 0.49951 0.51294 0.53508 0.54010 0.55612 0.57456 0.57867 0.63232 0.66240 0.68323 0.69418 0.71226 0.71745 0.72856 0.74588 0.76687 0.79621 0.80640 0.83250 0.84857 0.85960 0.87038 0.88312 0.88559 0.93798 0.94235 0.94619 0.97606 1.00098 1.03868 1.05101 1.06266 1.06555 1.06880 1.07103 1.09112 1.11798 1.12938 1.17181 1.22221 1.24630 1.25939 1.28675 1.32734 1.39825 1.46438 1.58376 1.66929 1.72864 1.75520 22.29354 22.46734 22.47969 22.55662 22.60357 22.61335 22.63790 22.65142 22.74974 31.36053 31.46026 41.46957 41.50443 41.53969 41.56433 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 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.322333 -0.239359 -0.215897 -0.231748 -0.435962 0.038411 0.229510 0.066938 0.035098 0.312821 -0.786089 -0.758411 0.184162 -0.210661 -0.675914 0.351397 0.267284 0.249963 0.249978 0.209089 0.270950 0.270937 0.232615 0.232614 0.219435 0.227585 0.227586 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 O O O O N N C C C C C C C C C -0.322333 -0.239359 -0.215897 -0.231748 -0.084564 0.038411 0.229510 0.066938 0.035098 0.312821 -0.018863 -0.007436 0.184162 0.254568 -0.001308 0.00000 -2.31906666e+00 1.69345907e+00 8.11355007e-05 1.98579767e+02 2.57834069e+00 1.47196882e+02 -7.26736228e-03 3.35606469e-03 6.92680654e+01 -8.0196 -7.4683 -3.8396 -0.0006 -0.0006 0.0002 40.7496 55.1265 63.6285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2376 55.1240 63.5410 82.4040 91.2633 121.1200 141.2309 146.1198 166.5812 185.9297 230.7262 248.0792 265.3584 267.0650 294.7713 338.9787 342.5520 365.6794 447.8160 478.2989 579.8883 614.7695 615.7719 624.7668 713.4541 720.8428 731.4994 737.3207 753.0275 800.3748 811.4302 857.2976 987.0513 1008.1550 1036.7560 1036.7674 1043.1453 1061.4552 1111.4619 1115.6337 1137.7223 1172.4830 1237.7950 1250.9112 1270.4203 1320.2190 1344.2450 1361.9996 1403.1488 1406.5892 1410.2529 1431.1644 1441.5545 1441.6619 1456.8735 1466.2284 1467.4870 1475.2749 1481.2090 1487.6088 1524.6921 1578.1586 1641.0486 2994.4741 2995.8332 2998.3247 3013.1324 3070.9639 3072.2605 3083.0719 3092.6406 3095.1409 3106.3966 3123.5212 3575.4497 3.6712 7.5402 2.4761 4.2118 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