Gaussian 09 GINC-KIMIK2152 CBGUSER 000005273 EM64L-G09RevD.01 14-Apr-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 194.1291999999999 1 1 AuxInfo=1/0/N:9,8,10,15,12,7,13,14,11,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:27ONNN2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s2s3;s3s11;s5s6s13;s4s5;s7;s8;s8;s9;s9;s10;s10;s12;s3;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8119.inp" -scrdir="/scratch/" chk=000005273.chk nprocshared=12 mem=21GB #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 000005273 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 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 R28 R29 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 15 7 10 7 11 12 12 13 24 11 15 14 15 14 26 27 8 16 9 17 18 10 19 20 21 22 13 23 14 25 1.4387 1.4335 1.4654 1.3739 1.3387 1.3393 1.3756 1.0163 1.3799 1.3595 1.3631 1.3665 1.4046 1.0109 1.0108 1.521 1.0958 1.5085 1.0937 1.0968 1.5115 1.0931 1.0961 1.0954 1.0934 1.3894 1.0776 1.3854 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 12 12 13 11 14 14 14 26 1 1 1 2 2 8 7 7 7 9 9 17 8 8 8 10 10 19 1 1 1 9 9 21 2 2 4 2 2 3 3 3 11 5 5 6 4 4 5 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 12 12 13 24 24 15 15 26 27 27 2 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 13 13 3 23 23 11 14 14 6 13 13 5 25 25 108.5076 125.7913 124.9117 109.297 109.578 124.9586 125.4633 110.8982 117.8736 119.168 120.5332 120.2988 110.7032 107.2716 107.672 112.3192 107.9126 110.8804 103.0023 113.9143 109.4568 113.2536 109.1167 107.9569 102.0452 113.6764 109.6948 113.0402 110.0018 108.2579 106.457 107.8865 109.7241 111.2377 112.7144 108.6941 128.6713 106.7725 124.5562 108.1778 126.7251 125.097 106.1747 134.1192 119.7062 120.549 118.1643 121.2867 128.8015 115.7128 115.4856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 11 11 11 12 12 12 7 7 12 12 7 7 11 11 13 13 24 24 12 12 24 24 15 15 11 11 15 15 14 14 26 26 27 27 1 1 1 2 2 2 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 2 2 4 4 3 3 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 7 7 7 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 11 11 15 15 14 14 15 15 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 2 8 16 9 21 22 1 8 16 1 8 16 4 13 4 13 3 23 3 23 2 23 2 23 11 14 11 14 2 13 5 25 6 13 4 25 5 13 5 13 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 3 14 3 14 5 6 5 6 -120.7477 2.1173 121.5102 20.0409 -99.4463 142.2924 -148.0125 92.1032 -30.4176 31.9703 -87.914 149.5652 0.0124 179.9904 -179.9727 0.0054 -179.9884 0.1509 -0.0032 -179.8639 -0.0002 179.8633 -179.9694 -0.1059 0.0035 179.9919 179.9725 -0.0392 179.9744 -0.0001 0.0185 179.9887 -179.9876 -0.0003 -0.0189 -179.9892 0.0045 -179.9824 179.9845 -0.0023 -23.1397 -146.2078 92.8393 98.7201 -24.348 -145.3009 -140.453 96.4789 -24.4739 33.8287 155.8701 -82.7778 157.3361 -80.6225 40.7296 -82.3933 39.6481 161.0002 -33.8878 83.3954 -154.2292 -156.3644 -39.0813 83.2942 82.4964 -160.2204 -37.845 -0.0054 -179.9957 179.9738 -0.0165 -179.9709 0.0162 0.0162 -179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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= 6054 LenP2D= 20767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.43D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00418 0.00747 0.01623 0.01632 0.01633 0.02040 0.02100 0.02111 0.02154 0.02171 0.02208 0.02257 0.02432 0.02968 0.03138 0.03318 0.04783 0.05004 0.05279 0.05420 0.05503 0.06124 0.06684 0.06899 0.06915 0.07610 0.08464 0.09854 0.11416 0.11538 0.15722 0.15935 0.16003 0.16028 0.16100 0.16791 0.19371 0.21110 0.21987 0.23174 0.23470 0.24565 0.24978 0.25159 0.25541 0.27796 0.29963 0.30613 0.32045 0.34053 0.34113 0.34171 0.34367 0.34471 0.34504 0.34611 0.35494 0.36321 0.37122 0.38931 0.40982 0.44838 0.44936 0.45454 0.45841 0.45868 0.46755 0.47683 0.49388 0.50747 0.51614 0.51924 0.55706 0.57152 RFO step: Lambda=-5.02436324D-07. 1 2 3 0.00220854 0.00000221 0.00000000 0.00000274 0.00000231 0.00000231 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 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 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 2.72327 2.86322 2.89181 2.67603 2.56287 2.58081 2.66855 1.92911 2.55723 2.59088 2.59705 2.57222 2.57730 1.93143 1.92266 2.91481 2.08429 2.93102 2.07865 2.08642 2.90803 2.08123 2.08757 2.08505 2.08014 2.68723 2.05264 2.71011 2.06492 1.90032 2.21135 2.17174 1.89607 1.90272 2.15562 2.22477 1.95320 2.09861 2.04245 2.16960 2.07113 1.85347 1.88238 1.92775 1.96233 1.83825 1.99497 1.79670 1.97056 1.87866 2.00264 1.92960 1.88205 1.78884 1.95262 1.94105 1.95421 1.94246 1.88489 1.83437 1.86705 1.86213 1.96568 2.00753 1.91682 2.21132 1.86405 2.20782 1.91052 2.15962 2.21282 1.85133 2.38908 2.04275 2.04380 2.04274 2.19665 2.22125 2.03384 2.02810 -1.99849 0.10868 2.30016 0.28703 -1.80618 2.42625 3.13404 1.07929 -1.10388 -0.11499 -2.16974 1.93027 -0.08104 3.05949 -3.12915 0.01137 -3.06344 0.05712 -0.01271 3.10786 0.00903 -3.11073 3.13844 0.01867 -0.00174 3.13238 -3.13053 0.00359 3.13849 -0.00183 0.00322 -3.13694 3.14145 -0.00186 -0.00145 3.13871 0.00262 -3.13708 3.13972 0.00001 -0.45537 -2.62457 1.58349 1.58219 -0.58701 -2.66214 -2.60642 1.50757 -0.56756 0.61025 2.70680 -1.46692 2.75819 -1.42845 0.68102 -1.39207 0.70448 2.81394 -0.55592 1.47054 -2.59829 -2.65137 -0.62491 1.58945 1.52027 -2.73646 -0.52210 -0.00578 3.14155 3.13475 -0.00111 -3.13057 0.00913 0.00296 -3.14052 -0.00018 0.00015 0.00014 0.00005 -0.00020 0.00002 -0.00011 -0.00002 0.00009 0.00012 -0.00003 -0.00005 0.00009 -0.00004 -0.00001 -0.00003 0.00001 -0.00004 -0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00016 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00005 -0.00003 0.00003 -0.00006 0.00004 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00007 -0.00003 -0.00004 0.00002 0.00004 -0.00006 0.00000 -0.00006 0.00006 0.00001 0.00005 -0.00006 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00022 0.00027 0.00015 0.00009 -0.00020 0.00003 -0.00002 -0.00001 -0.00006 0.00007 0.00002 -0.00008 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00007 0.00000 -0.00004 0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00005 -0.00032 0.00033 0.00002 -0.00004 0.00006 -0.00002 -0.00008 0.00006 -0.00002 0.00001 0.00000 -0.00018 0.00009 0.00020 -0.00010 -0.00002 0.00000 0.00008 0.00000 0.00002 0.00000 -0.00004 -0.00007 0.00003 -0.00008 0.00009 -0.00006 0.00000 0.00001 -0.00003 -0.00003 -0.00009 -0.00003 0.00010 0.00006 -0.00008 -0.00005 0.00014 0.00005 0.00004 -0.00011 0.00002 0.00007 -0.00009 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00022 -0.00039 -0.00019 0.00020 0.00026 0.00026 0.00050 0.00056 0.00064 0.00091 0.00096 0.00104 0.00023 0.00024 -0.00014 -0.00013 0.00004 -0.00056 0.00036 -0.00024 -0.00045 0.00017 -0.00014 0.00047 0.00036 0.00038 0.00004 0.00006 -0.00002 -0.00004 0.00017 -0.00007 0.00007 -0.00009 -0.00011 0.00013 -0.00008 0.00010 -0.00018 -0.00001 0.00040 0.00034 0.00041 0.00018 0.00012 0.00019 0.00007 0.00001 0.00008 -0.00027 -0.00036 -0.00034 -0.00021 -0.00030 -0.00027 -0.00032 -0.00041 -0.00038 0.00007 0.00000 0.00015 0.00018 0.00011 0.00025 0.00019 0.00013 0.00027 -0.00014 -0.00016 -0.00013 -0.00015 0.00018 0.00000 0.00021 0.00003 -0.00061 0.00045 0.00059 0.00010 -0.00033 0.00005 -0.00014 -0.00003 0.00016 0.00019 -0.00006 -0.00005 0.00014 -0.00006 -0.00002 -0.00017 -0.00001 -0.00013 -0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00005 -0.00004 -0.00005 -0.00002 -0.00025 0.00001 0.00002 -0.00012 0.00007 0.00006 -0.00003 0.00013 -0.00011 -0.00008 -0.00011 0.00012 -0.00032 0.00019 0.00048 0.00021 -0.00001 -0.00015 -0.00046 -0.00004 -0.00007 0.00019 0.00018 -0.00016 0.00020 -0.00030 0.00025 -0.00002 -0.00006 -0.00015 0.00011 -0.00011 0.00002 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-0.00003 -0.00007 -0.00008 -0.00005 -0.00002 -0.00027 0.00000 -0.00001 -0.00044 0.00039 0.00008 -0.00007 0.00019 -0.00012 -0.00016 -0.00005 0.00011 -0.00031 0.00020 0.00030 0.00031 0.00019 -0.00025 -0.00049 -0.00005 0.00002 0.00019 0.00019 -0.00016 0.00016 -0.00036 0.00028 -0.00010 0.00003 -0.00021 0.00011 -0.00010 0.00000 -0.00039 -0.00014 0.00025 0.00011 0.00009 0.00012 -0.00015 0.00004 0.00007 0.00044 -0.00050 0.00006 -0.00008 0.00002 0.00004 0.00010 -0.00014 0.00005 -0.00020 0.00015 0.00101 0.00105 0.00133 -0.00147 -0.00157 -0.00141 0.00299 0.00256 0.00312 0.00348 0.00305 0.00360 0.00094 0.00059 0.00049 0.00014 -0.00102 -0.00066 -0.00064 -0.00028 0.00089 0.00051 0.00099 0.00061 -0.00078 0.00015 -0.00089 0.00004 -0.00041 0.00001 0.00078 -0.00054 0.00002 0.00007 -0.00085 0.00047 0.00003 -0.00002 -0.00012 -0.00017 -0.00025 -0.00018 0.00003 0.00017 0.00024 0.00044 -0.00070 -0.00063 -0.00043 -0.00065 -0.00078 -0.00096 -0.00049 -0.00062 -0.00079 -0.00095 -0.00108 -0.00126 0.00129 0.00095 0.00139 0.00134 0.00100 0.00145 0.00154 0.00120 0.00165 0.00039 -0.00032 0.00004 -0.00067 -0.00040 -0.00035 0.00060 0.00065 2.72244 2.86394 2.89256 2.67623 2.56233 2.58089 2.66839 1.92906 2.55733 2.59114 2.59701 2.57210 2.57748 1.93138 1.92264 2.91465 2.08429 2.93085 2.07856 2.08645 2.90801 2.08122 2.08753 2.08498 2.08006 2.68718 2.05262 2.70984 2.06492 1.90031 2.21091 2.17213 1.89615 1.90265 2.15581 2.22465 1.95304 2.09856 2.04256 2.16929 2.07133 1.85377 1.88269 1.92794 1.96208 1.83777 1.99493 1.79672 1.97075 1.87885 2.00248 1.92976 1.88169 1.78913 1.95252 1.94109 1.95400 1.94257 1.88479 1.83437 1.86666 1.86199 1.96592 2.00764 1.91692 2.21143 1.86390 2.20785 1.91059 2.16007 2.21232 1.85139 2.38900 2.04277 2.04384 2.04284 2.19651 2.22130 2.03364 2.02825 -1.99748 0.10973 2.30149 0.28556 -1.80775 2.42483 3.13703 1.08185 -1.10076 -0.11152 -2.16669 1.93387 -0.08010 3.06008 -3.12866 0.01152 -3.06446 0.05646 -0.01335 3.10757 0.00992 -3.11023 3.13943 0.01928 -0.00252 3.13253 -3.13142 0.00363 3.13809 -0.00182 0.00400 -3.13748 3.14147 -0.00180 -0.00230 3.13918 0.00265 -3.13710 3.13960 -0.00015 -0.45562 -2.62474 1.58352 1.58236 -0.58677 -2.66170 -2.60712 1.50694 -0.56798 0.60960 2.70602 -1.46788 2.75770 -1.42906 0.68022 -1.39303 0.70339 2.81268 -0.55464 1.47149 -2.59690 -2.65003 -0.62390 1.59090 1.52181 -2.73526 -0.52045 -0.00539 3.14122 3.13479 -0.00178 -3.13097 0.00878 0.00357 -3.13987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000041 0.008746 0.002209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.309263e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 15 7 10 7 11 12 12 13 24 11 15 14 15 14 26 27 8 16 9 17 18 10 19 20 21 22 13 23 14 25 1.4411 1.5152 1.5303 1.4161 1.3562 1.3657 1.4121 1.0208 1.3532 1.371 1.3743 1.3612 1.3639 1.0221 1.0174 1.5424 1.103 1.551 1.1 1.1041 1.5389 1.1013 1.1047 1.1034 1.1008 1.422 1.0862 1.4341 1.0927 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0002|-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 7 7 7 11 12 12 13 11 14 14 14 26 1 1 1 2 2 8 7 7 7 9 9 17 8 8 8 10 10 19 1 1 1 9 9 21 2 2 4 2 2 3 3 3 11 5 5 6 4 4 5 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 12 12 13 24 24 15 15 26 27 27 2 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 13 13 3 23 23 11 14 14 6 13 13 5 25 25 108.8806 126.701 124.4315 108.6368 109.0178 123.5081 127.4699 111.91 120.2414 117.024 124.3087 118.6668 106.1961 107.8522 110.4518 112.4335 105.3242 114.3035 102.9431 112.9049 107.6393 114.7428 110.5578 107.8337 102.4931 111.8771 111.2142 111.9681 111.2946 107.9962 105.1017 106.9741 106.6922 112.625 115.0229 109.8259 126.6992 106.8021 126.4986 109.465 123.7373 126.7853 106.0733 136.8844 117.0411 117.101 117.0402 125.8587 127.2684 116.5302 116.2014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 10 10 10 7 7 7 11 11 11 12 12 12 7 7 12 12 7 7 11 11 13 13 24 24 12 12 24 24 15 15 11 11 15 15 14 14 26 26 27 27 1 1 1 2 2 2 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 2 2 4 4 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 7 7 7 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 11 11 15 15 14 14 15 15 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 2 8 16 9 21 22 1 8 16 1 8 16 4 13 4 13 3 23 3 23 2 23 2 23 11 14 11 14 2 13 5 25 6 13 4 25 5 13 5 13 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 3 14 3 14 5 6 5 -114.5052 6.2272 131.7894 16.4455 -103.4867 139.0137 179.5674 61.8389 -63.2476 -6.5886 -124.3171 110.5964 -4.643 175.2958 -179.287 0.6517 -175.5224 3.273 -0.7283 178.0671 0.5173 -178.2319 179.8191 1.0699 -0.0997 179.4724 -179.3662 0.2059 179.8224 -0.1047 0.1844 -179.7334 179.9918 -0.1067 -0.0832 179.8349 0.1503 -179.7415 179.8926 0.0009 -26.0908 -150.3765 90.7274 90.6526 -33.6332 -152.5293 -149.3368 86.3775 -32.5186 34.9649 155.0883 -84.0485 158.0327 -81.8439 39.0193 -79.7599 40.3635 161.2267 -31.8521 84.2556 -148.8711 -151.9122 -35.8046 91.0688 87.1049 -156.7874 -29.9141 -0.3309 179.9975 179.608 -0.0636 -179.3687 0.5232 0.1697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.1291999999999 AuxInfo=1/0/N:9,8,10,15,12,7,13,14,11,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:27ONNN2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s2s3;s3s11;s5s6s13;s4s5;s7;s8;s8;s9;s9;s10;s10;s12;s3;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389115 0.000000 4.107892 2.169035 0.000000 4.377321 2.482165 3.545280 0.000000 6.334647 4.067579 3.702839 2.458392 0.000000 6.904352 4.644099 3.079783 4.263967 2.403596 0.000000 1.438684 1.465405 3.585628 3.095190 5.200242 6.074425 0.000000 2.383826 2.480675 4.376950 3.786930 5.885723 6.798698 1.520998 0.000000 2.359444 3.231671 4.768720 5.104828 7.022802 7.543132 2.370962 1.508502 0.000000 1.433459 3.383591 4.984024 5.420041 7.414175 7.905010 2.331070 2.347716 1.511479 0.000000 3.648576 1.373933 2.210727 1.379906 2.717247 3.694963 2.527860 3.382274 4.418485 4.698484 0.000000 2.831663 1.338731 1.339329 3.557308 4.510647 4.359146 2.486990 3.311213 3.544205 3.648081 2.212591 0.000000 4.527252 2.218042 1.375580 2.451401 2.357940 2.431719 3.643043 4.448906 5.237739 5.540023 1.389358 2.218272 0.000000 5.850620 3.529416 2.542583 2.859361 1.363093 1.404615 4.884700 5.628400 6.533513 6.893810 2.399412 3.587327 1.385360 0.000000 5.662640 3.592357 3.997661 1.359478 1.366498 3.636054 4.419232 5.063449 6.359882 6.730676 2.256248 4.415329 2.655889 2.338165 0.000000 2.056147 2.082297 4.207910 2.768745 5.092150 6.327897 1.095798 2.168479 3.255186 3.062366 2.667595 3.296056 3.961958 5.034267 4.110972 0.000000 3.299861 2.592758 4.184667 3.528028 5.398039 6.311784 2.204132 1.093673 2.185038 3.320280 3.173103 3.368021 4.122922 5.174808 4.652968 2.797208 0.000000 2.906867 3.343651 5.367741 4.158977 6.444192 7.629922 2.151235 1.096814 2.135950 2.760346 4.079573 4.324212 5.287622 6.379463 5.446990 2.318336 1.771657 0.000000 3.306978 4.273156 5.787408 5.954592 7.915812 8.495196 3.338994 2.189676 1.093072 2.184630 5.385746 4.600950 6.229091 7.484568 7.200939 4.088194 2.710121 2.408137 0.000000 2.799359 3.161638 4.222370 5.246614 6.852474 7.045962 2.793848 2.142760 1.096081 2.149259 4.342912 3.086652 4.890159 6.189045 6.390770 3.833496 2.416120 3.027519 1.773954 0.000000 2.054073 4.178504 5.958496 5.922437 8.093368 8.795148 2.893513 2.795440 2.164245 1.095396 5.405028 4.634138 6.388350 7.705175 7.272531 3.309659 3.853541 2.775313 2.432502 3.048826 0.000000 2.075607 3.978337 5.205223 6.231909 8.043254 8.246078 3.200938 3.305928 2.180888 1.093365 5.347169 3.888431 5.987852 7.370696 7.493946 4.000290 4.166468 3.818100 2.714519 2.401454 1.778505 0.000000 2.689346 2.163042 2.148185 4.564494 5.577205 5.225395 2.841954 3.514593 3.276356 3.223442 3.256884 1.077608 3.255489 4.595938 5.483563 3.790517 3.737963 4.545428 4.293079 2.679826 4.284604 3.181666 0.000000 4.876814 3.146848 1.016299 4.489343 4.245321 2.993866 4.515744 5.248674 5.461317 5.663045 3.194973 2.094401 2.132434 2.934385 4.779052 5.187717 5.030968 6.278529 6.449162 4.773544 6.687349 5.722330 2.541706 0.000000 6.418021 4.516026 5.080896 2.074598 2.078244 4.479383 5.140783 5.693289 7.085210 7.466225 3.244863 5.443673 3.739963 3.297428 1.084591 4.663227 5.280010 5.900725 7.853950 7.220208 7.897849 8.302598 6.500051 5.859871 0.000000 7.835102 5.549915 4.086356 4.835640 2.606425 1.010858 6.948765 7.650512 8.469204 8.858413 4.489798 5.351193 3.334365 2.092554 3.961647 7.118625 7.114992 8.430108 9.402209 7.995051 9.722634 9.232714 6.233547 3.984960 4.621143 0.000000 6.865501 4.730350 2.820073 4.858360 3.316252 1.010848 6.195031 6.918461 7.471255 7.797859 4.035812 4.159092 2.656142 2.106521 4.442079 6.591429 6.475270 7.838351 8.431066 6.860728 8.754699 8.009282 4.872602 2.413541 5.363477 1.753478 0.000000 1.5625819 0.3682111 0.3220208 -14.15118 -10.18098 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13233 0.85937 0.94448 0.90468 1.00827 1.25223 1.17860 0.18841 0.39374 0.36799 1.15919 0.83087 0.84487 0.66413 1.02737 1.00087 1.08806 0.06748 0.00456 0.38815 1.15908 0.83110 0.83454 0.71383 0.99953 1.03214 1.12175 0.08077 0.15871 0.41315 1.15983 0.83021 0.89549 0.76073 1.01163 1.01220 0.88426 0.03319 0.12536 0.28705 1.15976 0.83031 0.89265 0.73827 1.14063 0.91217 0.87607 0.24723 -0.08726 0.28891 1.15907 0.83136 0.82023 0.75190 0.99076 0.96478 1.18905 0.22995 0.15950 0.51453 1.17441 0.81403 0.75599 0.54784 0.75277 0.88067 0.92337 -0.01374 0.13498 0.10484 1.17420 0.81421 0.72888 0.61129 0.90416 0.93241 0.87155 0.16508 0.13465 0.13791 1.17421 0.81425 0.72888 0.60513 0.90485 0.90089 0.90012 0.19235 0.14876 0.10012 1.17433 0.81419 0.74884 0.59048 0.80151 0.99159 0.83196 0.05187 0.24766 0.07634 1.17421 0.81405 0.76945 0.26016 0.84211 0.93137 0.85058 -0.02542 0.04527 0.18942 1.17430 0.81419 0.78207 0.39846 0.90411 0.88843 0.80266 0.06318 0.09263 0.13956 1.17408 0.81399 0.75933 0.25124 0.95332 0.83337 0.90717 -0.04640 0.02295 0.20855 1.17436 0.81412 0.77573 0.22376 0.89238 0.88434 0.79123 0.14975 -0.05008 0.15887 1.17448 0.81415 0.79214 0.47837 0.85419 0.97401 0.72710 0.18186 0.15236 0.18380 0.51322 0.17362 0.51315 0.21873 0.51186 0.21360 0.51128 0.20031 0.52005 0.25987 0.51834 0.23655 0.51858 0.23128 0.50006 0.16738 0.48244 0.14920 0.51243 0.20171 0.48124 0.14211 0.49686 0.18292 -0.1860 6.7977 -2.4447 7.2263 -44.9308 -61.4617 -88.2063 -13.0248 -4.4011 -1.6304 19.9355 3.4046 -23.3400 -13.0248 -4.4011 -1.6304 -7.0459 44.8961 0.3600 -35.4084 43.4467 -23.7963 -3.9507 -4.6951 -0.8006 6.3963 -2600.4221 -554.2302 -254.0143 -212.3600 2.4857 -25.4871 -8.9841 -11.8790 2.7172 -519.7073 -624.5142 -169.5563 -16.7544 14.7712 0.2393 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 0 194.1291999999999 AuxInfo=1/0/N:9,8,10,15,12,7,13,14,11,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:27ONNN2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s2s3;s3s11;s5s6s13;s4s5;s7;s8;s8;s9;s9;s10;s10;s12;s3;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376704 0.000000 4.069040 2.222356 0.000000 4.504135 2.475272 3.581918 0.000000 6.456174 4.104280 3.786687 2.447990 0.000000 7.059835 4.770175 3.266903 4.245407 2.335924 0.000000 1.441093 1.530280 3.695356 3.143956 5.283044 6.249708 0.000000 2.412210 2.553899 4.664761 3.334455 5.620473 6.880738 1.542449 0.000000 2.424604 3.233304 4.988841 4.557295 6.591874 7.506361 2.420031 1.551030 0.000000 1.515150 3.394668 5.041113 5.293571 7.311372 7.974466 2.405318 2.409655 1.538863 0.000000 3.750602 1.416096 2.264556 1.353228 2.705733 3.730655 2.633872 3.253659 4.178324 4.670144 0.000000 2.715840 1.356210 1.365705 3.561345 4.568320 4.538492 2.554993 3.661912 3.895246 3.740776 2.252135 0.000000 4.590943 2.278524 1.412134 2.478417 2.395296 2.491654 3.768913 4.511297 5.167334 5.542139 1.422021 2.261892 0.000000 5.978579 3.619356 2.647170 2.885154 1.374299 1.363851 5.031662 5.606377 6.360303 6.891808 2.435809 3.686785 1.434127 0.000000 5.814910 3.625701 4.081604 1.371034 1.361163 3.591775 4.492556 4.648642 5.802258 6.607083 2.257340 4.466699 2.713714 2.371864 0.000000 2.098584 2.109599 4.165731 3.178434 5.363313 6.486152 1.102961 2.235184 3.376825 3.235026 2.907234 3.149741 4.092138 5.243201 4.488446 0.000000 3.338272 2.677025 4.607096 2.660256 4.881795 6.343867 2.215801 1.099974 2.245838 3.396312 2.879999 3.879490 4.159371 5.046914 3.853093 2.790456 0.000000 2.898639 3.435866 5.628651 3.923444 6.332327 7.773339 2.151801 1.104085 2.197127 2.816738 4.077307 4.587932 5.418650 6.458306 5.224644 2.401503 1.781241 0.000000 3.364698 4.289178 6.053283 5.326557 7.401516 8.439654 3.378300 2.211707 1.101338 2.202059 5.127104 4.991731 6.161317 7.280389 6.531679 4.213567 2.760056 2.453867 0.000000 2.915205 3.157322 4.511158 4.502563 6.227311 6.928268 2.876122 2.205913 1.104692 2.196173 3.977052 3.594694 4.739258 5.885298 5.613432 3.945955 2.504717 3.100587 1.784674 0.000000 2.118770 4.242114 6.020506 5.976703 8.142252 8.940144 2.991767 2.882068 2.211758 1.103360 5.495367 4.688572 6.472925 7.810901 7.329429 3.552326 3.948900 2.864568 2.456691 3.100698 0.000000 2.113162 3.884648 5.114293 6.001438 7.804353 8.176032 3.228120 3.368890 2.238921 1.100762 5.199361 3.860447 5.841999 7.220285 7.253519 4.108886 4.248869 3.892482 2.813430 2.462052 1.803590 0.000000 2.418511 2.157654 2.195821 4.558183 5.650146 5.461698 2.848089 4.002157 3.922771 3.383872 3.295002 1.086211 3.315563 4.720561 5.534090 3.482302 4.458171 4.862666 4.997495 3.682790 4.297244 3.268873 0.000000 4.787462 3.194756 1.020838 4.546361 4.382729 3.282458 4.610845 5.603898 5.775552 5.719024 3.259958 2.108689 2.188645 3.084723 4.899305 5.085833 5.578165 6.582650 6.833756 5.216039 6.715409 5.626002 2.579825 0.000000 6.589424 4.546329 5.172048 2.100500 2.088109 4.423999 5.197878 5.156391 6.401874 7.308315 3.252028 5.496282 3.805992 3.336034 1.092710 5.093586 4.275199 5.567478 7.009208 6.293736 7.943712 8.037450 6.546761 5.990129 0.000000 7.969583 5.636019 4.273852 4.747797 2.474191 1.022071 7.070949 7.613098 8.310539 8.868410 4.475950 5.516266 3.378824 2.042411 3.833077 7.252226 6.981818 8.463580 9.199594 7.736274 9.818591 9.113752 6.464442 4.299261 4.464323 0.000000 7.137582 4.989802 3.118166 4.934182 3.290954 1.017430 6.513324 7.253527 7.724243 8.055800 4.183926 4.476239 2.796013 2.111758 4.467534 6.813643 6.828614 8.197744 8.696684 7.090141 9.054723 8.128520 5.263295 2.819526 5.367548 1.754278 0.000000 1.4496833 0.3745065 0.3196846 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= 170 170 170 170 170 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 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= 6067 LenP2D= 20696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.61D-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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -697.824375064965 -697.388137784899 0.436237280066 -697.798549801507 -0.410412016608 -697.952960366918 -0.154410565411 -698.000987958665 -0.048027591747 -698.008844058699 -0.007856100034 -698.010525698734 -0.001681640035 -698.010863349523 -0.000337650790 -698.010890185226 -0.000026835703 -698.010898525577 -0.000008340351 -698.010863276883 0.000035248694 -698.010863022211 0.000000254672 -698.010863551621 -0.000000529411 -698.010863623139 -0.000000071518 -698.010863659429 -0.000000036289 -698.010863661237 -0.000000001808 -698.010863661354 -0.000000000117 -698.010863661344 0.000000000010 -698.010863661353 -0.000000000009 -698.010863661 19 6.958047194606e+02 -3.632108890424e+03 1.227375259978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700089. IVT= 112564 IEndB= 112564 NGot= 2818572288 MDV= 2702551800 LenX= 2702551800 LenY= 2702521083 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. -7.31840874e-02 2.67440489e+00 -9.61801951e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029110275 0.009707125 0.016107934 0.023004394 -0.000443732 0.006463558 -0.012100280 0.029498391 -0.003964194 0.014189047 0.017833950 -0.000370072 -0.002103035 0.002591425 -0.000548116 0.025002076 -0.029445648 0.004095745 0.008098558 -0.026969525 0.012106144 -0.000544508 -0.016019354 -0.012366112 0.005288828 0.012851696 -0.011859514 0.035236980 0.006079325 -0.006664548 -0.020092233 -0.044359255 0.001958847 0.013706941 0.014276783 -0.000579335 0.007894171 0.005766170 0.000140379 -0.053294396 0.020762600 -0.005865393 -0.005396916 -0.004943353 0.000084565 -0.009139823 -0.002187245 0.002406937 -0.004355703 -0.002063206 -0.002485365 -0.001257540 -0.005295536 0.001355417 0.003108630 -0.001010739 -0.002974488 0.000203321 0.007086114 -0.005021634 0.006848583 -0.003608981 0.001460165 0.001254951 0.005063658 0.004283499 0.005414065 0.001227038 0.002829663 0.002424144 0.004959899 0.000252169 -0.002462585 -0.005606927 0.000288230 -0.008155209 -0.002138419 -0.000489816 -0.003662186 0.006387743 -0.000644664 0.053294396 0.013454705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.032352266053 -698.032391843640 -0.000039577587 -698.032391521353 0.000000322286 -698.032392043901 -0.000000522548 -698.032392064838 -0.000000020937 -698.032392077034 -0.000000012196 -698.032392077868 -0.000000000833 -698.032392077896 -0.000000000028 -698.032392077915 -0.000000000020 -698.032392078 9 6.949044847395e+02 -3.609755439564e+03 1.217171176020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700089. IVT= 112564 IEndB= 112564 NGot= 2818572288 MDV= 2702551800 LenX= 2702551800 LenY= 2702521083 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.912797 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13241 0.85933 0.94747 0.91677 1.04403 1.18039 1.18073 0.25824 0.37183 0.38773 1.15932 0.83081 0.84322 0.71360 1.01057 0.98446 1.06397 0.13204 0.04813 0.37711 1.15914 0.83112 0.83161 0.73463 0.98597 1.02122 1.11408 0.10513 0.17862 0.40402 1.15977 0.83026 0.89035 0.75609 1.02587 1.01392 0.88738 0.07220 0.11012 0.26833 1.15974 0.83034 0.88985 0.73569 1.12868 0.91158 0.89363 0.25289 -0.06662 0.29657 1.15906 0.83133 0.82258 0.74704 0.99046 0.99091 1.17222 0.22381 0.18039 0.48309 1.17457 0.81399 0.76192 0.56355 0.70298 0.81871 0.97501 -0.00673 0.05157 0.15660 1.17427 0.81423 0.72775 0.64443 0.91987 0.90568 0.85228 0.20437 0.11213 0.11015 1.17427 0.81430 0.72667 0.62712 0.89526 0.88205 0.89716 0.18378 0.14016 0.10971 1.17449 0.81416 0.75195 0.62179 0.82607 0.97438 0.76328 0.08229 0.21242 0.08617 1.17428 0.81409 0.77067 0.27621 0.82967 0.92358 0.84268 -0.01166 0.04184 0.18264 1.17438 0.81422 0.78309 0.41634 0.88552 0.87545 0.79830 0.06138 0.08944 0.14315 1.17418 0.81410 0.75167 0.31829 0.92733 0.81408 0.89646 -0.02843 0.02288 0.20257 1.17440 0.81413 0.77870 0.21367 0.87952 0.88049 0.79369 0.11148 -0.03081 0.16365 1.17450 0.81418 0.79046 0.48279 0.83937 0.96706 0.73984 0.18172 0.14750 0.18114 0.51161 0.18289 0.50718 0.20359 0.50861 0.22966 0.50818 0.21632 0.51297 0.25637 0.51325 0.23410 0.51491 0.23720 0.49250 0.16645 0.47931 0.15441 0.50894 0.21021 0.47614 0.14378 0.48897 0.17652 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 N N N N N C C C C C C C C C H H H H H H H H H H H H -0.278940 -0.163237 -0.365544 -0.014277 -0.032350 -0.600877 -0.012182 -0.465155 -0.450467 -0.307004 0.156006 -0.041286 0.106868 0.221086 -0.318557 0.305500 0.289231 0.261724 0.275499 0.230661 0.252642 0.247888 0.341052 0.366279 0.280851 0.380083 0.334509 1.00000 -3.03936119e-01 2.56292541e+00 -1.73574707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7725 6.5143 -0.4412 6.5748 -42.4037 -60.1751 -85.6961 -15.5010 -4.2468 2.4150 20.3546 2.5833 -22.9378 -15.5010 -4.2468 2.4150 -39.1777 35.9929 14.4421 -39.2806 40.3539 -25.4697 -4.3195 -9.1352 11.7120 -2.2153 -2448.6914 -566.1326 -289.2220 -209.0542 -71.8154 -8.0582 -32.5882 -58.8839 -76.9030 -511.2898 -618.5340 -171.6216 -42.8930 -4.7676 7.5274 0 -698.0323921 6.78E-9 9.216E-5 15.13313,1.9205864,-17.0537163,-11.5246383,-3.1573559,1.7954811 C01 [X(C9H12N5O1)] -0.5462129 2.3916188 -0.0731419 @ -0.000222658 -0.000177875 0.000127191 -0.000166423 0.000272264 0.000035027 -0.000060622 -0.000010532 -0.000009979 0.000080933 -0.000108642 -0.000020622 0.000014182 -0.000004665 -0.000038316 -0.000155510 0.000061387 -0.000026674 0.000297373 0.000155283 -0.000044331 -0.000012513 0.000059287 0.000054431 -0.000040050 -0.000023664 0.000090311 0.000152523 0.000037314 -0.000204767 0.000024513 0.000075106 -0.000031173 0.000080112 -0.000285430 0.000002565 -0.000096143 -0.000011425 0.000040747 0.000249038 -0.000035879 -0.000000415 -0.000194654 0.000058049 0.000071086 -0.000007227 -0.000012850 0.000001031 0.000040633 -0.000005628 -0.000003680 -0.000035405 -0.000035159 -0.000033071 0.000007634 0.000015680 0.000018980 0.000002663 -0.000010639 -0.000000381 -0.000014841 0.000010507 0.000032820 -0.000012717 -0.000020231 0.000026361 -0.000038352 0.000036725 -0.000019461 -0.000015129 -0.000021584 -0.000033379 0.000037759 -0.000002884 -0.000035014 0.000035007 0.000005348 -0.000001779 0.000049878 -0.000019861 0.000002493 194.1291999999999 AuxInfo=1/0/N:9,8,10,15,12,7,13,14,11,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:27ONNN2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s2s3;s3s11;s5s6s13;s4s5;s7;s8;s8;s9;s9;s10;s10;s12;s3;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000005273 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1291999999999 1 1 AuxInfo=1/0/N:9,8,10,15,12,7,13,14,11,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:27ONNN2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s2s3;s3s11;s5s6s13;s4s5;s7;s8;s8;s9;s9;s10;s10;s12;s3;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9777.inp" -scrdir="/scratch/" chk=000005273-Freq.chk nprocshared=12 mem=21GB #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 000005273 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 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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| 0.000414 0.000118 0.057282 0.022623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.481178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.6473870864 174 408 174 54 54 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 0 194.1291999999999 AuxInfo=1/0/N:9,8,10,15,12,7,13,14,11,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:27ONNN2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s2s3;s3s11;s5s6s13;s4s5;s7;s8;s8;s9;s9;s10;s10;s12;s3;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376705 0.000000 4.069040 2.222356 0.000000 4.504135 2.475271 3.581918 0.000000 6.456174 4.104279 3.786686 2.447990 0.000000 7.059835 4.770174 3.266902 4.245407 2.335924 0.000000 1.441092 1.530281 3.695356 3.143956 5.283044 6.249708 0.000000 2.412210 2.553899 4.664761 3.334455 5.620474 6.880738 1.542450 0.000000 2.424604 3.233304 4.988842 4.557295 6.591874 7.506361 2.420031 1.551029 0.000000 1.515150 3.394668 5.041113 5.293570 7.311372 7.974466 2.405318 2.409654 1.538862 0.000000 3.750602 1.416095 2.264555 1.353228 2.705734 3.730655 2.633872 3.253660 4.178324 4.670143 0.000000 2.715841 1.356211 1.365705 3.561345 4.568320 4.538491 2.554993 3.661912 3.895247 3.740776 2.252135 0.000000 4.590943 2.278524 1.412134 2.478417 2.395295 2.491653 3.768913 4.511298 5.167334 5.542139 1.422021 2.261893 0.000000 5.978579 3.619355 2.647169 2.885154 1.374300 1.363851 5.031661 5.606377 6.360303 6.891807 2.435809 3.686784 1.434126 0.000000 5.814910 3.625701 4.081604 1.371035 1.361163 3.591776 4.492556 4.648642 5.802258 6.607083 2.257340 4.466700 2.713714 2.371865 0.000000 2.098583 2.109599 4.165731 3.178433 5.363313 6.486151 1.102960 2.235184 3.376825 3.235025 2.907234 3.149741 4.092138 5.243201 4.488447 0.000000 3.338272 2.677024 4.607096 2.660256 4.881795 6.343867 2.215802 1.099974 2.245838 3.396311 2.879999 3.879491 4.159371 5.046914 3.853093 2.790456 0.000000 2.898639 3.435867 5.628651 3.923444 6.332327 7.773339 2.151801 1.104084 2.197127 2.816738 4.077307 4.587933 5.418651 6.458305 5.224644 2.401503 1.781241 0.000000 3.364698 4.289177 6.053283 5.326556 7.401516 8.439653 3.378300 2.211707 1.101337 2.202058 5.127103 4.991731 6.161317 7.280389 6.531679 4.213566 2.760056 2.453866 0.000000 2.915205 3.157322 4.511158 4.502563 6.227310 6.928268 2.876122 2.205913 1.104692 2.196173 3.977051 3.594694 4.739258 5.885297 5.613431 3.945954 2.504717 3.100586 1.784674 0.000000 2.118770 4.242114 6.020506 5.976702 8.142252 8.940144 2.991767 2.882068 2.211757 1.103361 5.495367 4.688573 6.472925 7.810900 7.329429 3.552325 3.948900 2.864568 2.456690 3.100698 0.000000 2.113162 3.884648 5.114293 6.001438 7.804353 8.176032 3.228120 3.368890 2.238921 1.100763 5.199361 3.860447 5.842000 7.220284 7.253519 4.108885 4.248869 3.892483 2.813430 2.462052 1.803590 0.000000 2.418512 2.157655 2.195821 4.558183 5.650146 5.461697 2.848089 4.002157 3.922772 3.383873 3.295001 1.086211 3.315563 4.720560 5.534090 3.482302 4.458171 4.862667 4.997495 3.682790 4.297244 3.268874 0.000000 4.787462 3.194756 1.020839 4.546362 4.382730 3.282458 4.610845 5.603899 5.775553 5.719024 3.259958 2.108689 2.188645 3.084723 4.899306 5.085833 5.578166 6.582651 6.833756 5.216040 6.715409 5.626002 2.579824 0.000000 6.589425 4.546329 5.172048 2.100500 2.088109 4.423999 5.197878 5.156391 6.401874 7.308315 3.252028 5.496282 3.805992 3.336035 1.092710 5.093586 4.275199 5.567478 7.009208 6.293735 7.943713 8.037450 6.546761 5.990130 0.000000 7.969584 5.636019 4.273852 4.747798 2.474192 1.022072 7.070950 7.613099 8.310540 8.868411 4.475950 5.516266 3.378824 2.042412 3.833078 7.252227 6.981818 8.463580 9.199595 7.736275 9.818592 9.113752 6.464442 4.299262 4.464324 0.000000 7.137581 4.989801 3.118165 4.934182 3.290954 1.017430 6.513324 7.253528 7.724243 8.055799 4.183926 4.476238 2.796012 2.111758 4.467535 6.813643 6.828614 8.197744 8.696683 7.090140 9.054723 8.128520 5.263294 2.819526 5.367548 1.754278 0.000000 C9H12N5O(1+) 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 0 194.1291999999999 AuxInfo=1/0/N:9,8,10,15,12,7,13,14,11,6,5,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,11.2,12.2/rA:27ONNN2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s2s3;s3s11;s5s6s13;s4s5;s7;s8;s8;s9;s9;s10;s10;s12;s3;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4496832 0.3745065 0.3196846 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= 6067 LenP2D= 20696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.61D-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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -697.858705065316 -697.392804936982 0.465900128334 -697.821487638146 -0.428682701164 -697.989966770585 -0.168479132439 -698.024834747602 -0.034867977017 -698.030304443157 -0.005469695555 -698.031810079278 -0.001505636121 -698.032259376711 -0.000449297433 -698.032304220270 -0.000044843559 -698.032311108123 -0.000006887853 -698.032368709045 -0.000057600922 -698.032365212567 0.000003496478 -698.032369383883 -0.000004171316 -698.032369401352 -0.000000017469 -698.032369440447 -0.000000039095 -698.032369443125 -0.000000002678 -698.032369443179 -0.000000000054 -698.032369443205 -0.000000000026 -698.032369443203 0.000000000002 -698.032369443 19 6.949046495762e+02 -3.609755863595e+03 1.217171457489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118700377. IVT= 112852 IEndB= 112852 NGot= 2818572288 MDV= 2702551512 LenX= 2702551512 LenY= 2702520795 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 7.71D-15 1.19D-09 XBig12= 3.63D+02 1.24D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.31D+02 2.16D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 6.41D-01 7.63D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 2.92D-04 1.37D-03. 56 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 4.79D-08 2.11D-05. 6 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 3.28D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 6.17D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.821 0.374 134.297 -7.595 -6.021 73.369 321.695 13.234 289.106 -30.892 -20.335 120.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128.900S 2017-04-14T05:37:39.000+02:00 -18.91277 -14.25857 -14.24472 -14.17620 -14.15257 -14.14680 -10.17278 -10.15980 -10.14649 -10.14455 -10.12999 -10.10915 -10.07097 -10.03636 -10.02915 -1.15514 -1.09508 -1.06388 -1.03373 -1.00427 -0.94706 -0.88621 -0.85452 -0.83257 -0.78354 -0.77242 -0.75613 -0.70080 -0.68402 -0.67984 -0.66375 -0.64327 -0.62747 -0.61969 -0.60301 -0.58689 -0.57817 -0.57184 -0.54570 -0.53331 -0.52474 -0.52083 -0.50081 -0.48716 -0.46462 -0.44677 -0.43246 -0.43081 -0.41520 -0.40936 -0.39350 -0.36327 -0.35739 -0.35133 -0.23885 -0.20020 -0.18218 -0.13623 -0.08769 -0.07850 -0.06512 -0.06034 -0.05824 -0.04629 -0.03642 -0.02708 -0.02176 -0.01345 -0.00501 0.00169 0.00727 0.02409 0.03014 0.03779 0.05276 0.05869 0.06519 0.06697 0.07506 0.08525 0.09151 0.09894 0.10895 0.11477 0.12332 0.13346 0.14152 0.14593 0.15600 0.16611 0.17056 0.17601 0.17887 0.18620 0.20339 0.21227 0.21480 0.22472 0.23101 0.24842 0.25232 0.25723 0.26203 0.27533 0.28155 0.30123 0.30575 0.30938 0.32614 0.34000 0.34461 0.37038 0.37753 0.40467 0.41209 0.42693 0.45362 0.46803 0.49856 0.51407 0.54151 0.55831 0.57708 0.57929 0.60667 0.62023 0.65005 0.65866 0.68987 0.70171 0.72974 0.75733 0.76071 0.77586 0.79936 0.81281 0.82064 0.85022 0.86764 0.87783 0.90173 0.92645 0.93057 0.97366 0.99263 1.00275 1.03606 1.04494 1.06055 1.07444 1.10106 1.11754 1.18460 1.22770 1.24586 1.28599 1.33112 1.39961 1.63198 22.16771 22.26770 22.30930 22.34133 22.39346 22.41049 22.46781 22.52174 22.52594 31.26835 31.29773 31.33224 31.38459 31.40356 41.39924 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 N N N N N C C C C C C C C C H H H H H H H H H H H H -0.279014 -0.163080 -0.365555 -0.014299 -0.032411 -0.600900 -0.012318 -0.465193 -0.450504 -0.306736 0.156029 -0.041381 0.106807 0.221136 -0.318497 0.305526 0.289274 0.261734 0.275487 0.230646 0.252618 0.247819 0.341071 0.366280 0.280868 0.380086 0.334505 1.00000 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 N N N N N C C C C C C C C C -0.279014 -0.163080 0.000725 -0.014299 -0.032411 0.113691 0.293208 0.085814 0.055629 0.193701 0.156029 0.299691 0.106807 0.221136 -0.037629 1.00000 -6.50589582e-01 -2.26250964e+00 6.94139556e-01 1.78821317e+02 3.73602996e-01 1.34297315e+02 -7.59527760e+00 -6.02092178e+00 7.33692791e+01 -10.9190 -2.3527 0.0006 0.0006 0.0008 13.2488 39.6366 58.6133 92.3404 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 37.9986 58.5367 92.2746 126.0878 158.3052 197.3733 238.2604 267.2773 289.7062 299.8671 384.3412 414.3194 498.4528 536.9254 549.5507 577.2388 595.2822 607.2774 630.4437 653.4460 658.9042 682.7918 705.2291 740.5126 786.4717 817.9901 846.5269 873.6318 879.4115 883.7723 922.1304 939.7770 948.4301 951.5807 1002.4969 1029.4324 1054.4636 1076.9724 1105.2953 1152.7493 1163.9846 1177.8192 1195.7729 1214.3573 1232.1328 1256.4671 1299.7541 1310.0867 1317.5137 1322.5559 1327.0556 1343.2757 1346.1488 1366.4034 1417.0368 1447.1309 1468.3872 1472.8122 1490.6591 1519.9592 1551.2092 1599.7096 1649.5262 3024.4046 3036.2371 3038.3254 3065.6221 3100.5374 3116.1731 3122.8519 3192.5447 3271.6278 3520.5658 3579.6842 3673.4910 3.4762 4.1319 3.6977 4.2121 5.0961 2.7238 3.3826 5.1775 4.6438 4.3327 3.2661 1.1409 7.0016 3.4976 3.3478 2.7883 2.7258 3.5134 2.1458 1.3584 3.2791 2.6505 6.3852 5.2296 10.5515 3.5815 5.9705 1.4158 1.8731 1.9133 2.4702 2.5014 1.4498 2.4051 4.2248 3.3023 1.9798 1.9111 1.7390 1.2305 1.4819 2.2869 2.4898 1.5318 2.1840 1.3929 2.7117 1.4642 2.0551 1.5604 3.2068 1.3766 1.8476 2.9313 1.9744 2.8405 1.0838 1.0913 1.0965 4.0421 10.0702 2.0641 2.1305 1.0654 1.0610 1.0649 1.0883 1.1008 1.1054 1.1057 1.0942 1.1021 1.0481 1.0833 1.1030 0.0030 0.0083 0.0185 0.0395 0.0752 0.0625 0.1131 0.2179 0.2296 0.2295 0.2843 0.1154 1.0249 0.5941 0.5957 0.5474 0.5691 0.7634 0.5025 0.3417 0.8388 0.7281 1.8710 1.6896 3.8453 1.4119 2.5208 0.6367 0.8535 0.8805 1.2376 1.3016 0.7684 1.2831 2.5016 2.0619 1.2970 1.3060 1.2517 0.9634 1.1829 1.8692 2.0976 1.3309 1.9535 1.2956 2.6991 1.4807 2.1018 1.6081 3.3273 1.4635 1.9726 3.2246 2.3358 3.5048 1.3768 1.3947 1.4355 5.5019 14.2768 3.1122 3.4155 5.7415 5.7627 5.7917 6.0259 6.2350 6.3244 6.3533 6.5710 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