Gaussian 09 GINC-KIMIK2099 CBGUSER 000154592 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.17259999999987 0 1 AuxInfo=1/0/N:16,18,17,15,11,10,14,13,6,9,7,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:33NN2N2N2NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s9;s6s10;s1s2s5;s3;s4s13;s1;s10;s13;s14;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6384.inp" -scrdir="/scratch/" chk=000154592.chk nprocshared=8 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 000154592 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 10 11 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 6 12 15 7 12 8 13 9 14 12 32 33 7 11 8 9 10 11 16 19 14 17 18 20 21 22 23 24 25 26 27 28 29 30 31 1.3708 1.3668 1.4468 1.3774 1.3142 1.351 1.3444 1.3448 1.35 1.354 1.0149 1.0151 1.3905 1.3926 1.408 1.4054 1.3945 1.4019 1.4985 1.0842 1.3749 1.4901 1.4906 1.0931 1.0933 1.0908 1.0952 1.0954 1.0952 1.0945 1.0944 1.0955 1.0945 1.0955 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 12 7 8 9 12 12 32 1 1 7 2 2 6 3 3 7 4 4 8 9 9 11 6 6 10 1 1 2 3 3 14 4 4 13 1 1 1 20 20 21 10 10 10 23 23 24 13 13 13 26 26 27 14 14 14 29 29 30 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 15 15 12 13 14 32 33 33 7 11 11 6 8 8 7 9 9 8 10 10 11 16 16 10 19 19 2 5 5 14 17 17 13 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 107.7459 125.538 126.7161 105.103 115.9719 117.6402 123.4057 121.1526 115.4417 104.5524 132.3749 123.0727 110.6829 130.6545 118.6626 116.7969 123.0761 120.127 119.3458 121.841 118.8132 122.5513 119.7926 117.6561 116.7733 121.7658 121.4609 111.9157 119.5473 128.5369 121.7557 116.6747 121.5696 122.2103 116.4362 121.3535 108.347 108.336 110.7746 110.7018 109.3344 109.3393 110.3168 112.0622 110.3204 107.3893 109.2496 107.3916 110.7698 110.7814 110.7876 109.4318 107.4775 107.4771 110.7791 110.7817 110.7808 107.4732 109.4378 107.4722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 15 15 6 6 15 15 6 6 6 12 12 12 12 12 7 7 13 13 8 8 14 14 9 9 32 32 33 33 1 1 11 11 1 1 7 7 2 2 6 6 3 3 7 7 4 4 8 8 9 9 16 16 9 9 9 11 11 11 3 3 17 17 3 3 3 14 14 14 4 4 4 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 12 12 12 12 15 15 15 15 15 15 7 7 12 12 8 8 13 13 9 9 14 14 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 7 11 7 11 2 5 2 5 20 21 22 20 21 22 6 8 1 5 7 9 14 17 8 10 13 18 1 2 1 2 2 8 2 8 10 19 10 19 3 9 3 9 4 10 4 10 11 16 11 16 6 19 6 19 23 24 25 23 24 25 4 18 4 18 26 27 28 26 27 28 29 30 31 29 30 31 0.0098 -179.9759 179.9935 0.0079 0.0038 179.9791 -179.9798 -0.0044 120.0147 -119.8354 0.0892 -60.0046 60.1453 -179.9301 0.0221 179.9519 -0.0157 -179.9883 179.9681 -0.0434 0.033 -179.9895 -0.0047 179.9947 -0.0048 179.9995 -0.011 179.9598 -179.9681 0.0026 -0.0198 -179.9591 179.9676 0.0282 179.9734 -0.0172 -0.01 179.9994 0.0314 -179.9575 179.9566 -0.0323 0.0303 -179.9692 -179.9815 0.019 -179.9999 -0.0077 -0.0004 179.9918 -0.0043 179.9864 -179.9966 -0.006 60.3538 179.9527 -60.443 -119.6537 -0.0548 119.5495 -0.01 179.9855 -179.9865 0.009 119.2103 -119.1555 0.0309 -60.8121 60.8221 -179.9915 -119.1852 -0.009 119.1671 60.819 179.9953 -60.8287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8639 LenP2D= 28481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.77D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00786 0.00890 0.00897 0.01072 0.01577 0.01638 0.01696 0.01722 0.02060 0.02069 0.02105 0.02113 0.02133 0.02149 0.02155 0.02175 0.02280 0.02300 0.02300 0.02379 0.02382 0.02413 0.07151 0.07210 0.07266 0.07292 0.07344 0.07438 0.07469 0.07625 0.13933 0.15638 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16061 0.16137 0.16371 0.20216 0.23527 0.24428 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25112 0.25386 0.28593 0.32663 0.33342 0.33493 0.34150 0.34185 0.34205 0.34218 0.34227 0.34291 0.34295 0.34303 0.34316 0.34440 0.34491 0.34719 0.34917 0.35489 0.39088 0.40405 0.41577 0.43431 0.45113 0.45151 0.45195 0.45881 0.46445 0.47679 0.48876 0.50096 0.51211 0.52029 0.54239 0.55428 0.57798 0.61968 RFO step: Lambda=-1.53578128D-06. 1 2 0.00042174 0.00000019 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67099 2.65816 2.76096 2.66148 2.54636 2.61372 2.55404 2.62316 2.55262 2.60812 1.91623 1.91948 2.69406 2.67770 2.70179 2.75362 2.73400 2.64962 2.86192 2.07205 2.74281 2.85776 2.85797 2.09151 2.09152 2.07995 2.08775 2.08649 2.08776 2.09200 2.09200 2.07990 2.09180 2.08063 2.09180 1.85039 2.22736 2.20544 1.81893 2.05845 2.06859 2.14525 2.04304 2.09489 1.83584 2.28855 2.15879 1.93892 2.27431 2.06996 2.11728 2.11104 2.05486 2.09115 2.06314 2.12890 2.07597 2.08684 2.12037 2.07788 2.12060 2.08471 1.98070 2.12974 2.17274 2.12109 2.04531 2.11678 2.11604 2.05032 2.11682 1.94308 1.94322 1.90906 1.90506 1.88061 1.88070 1.93855 1.93916 1.93855 1.89802 1.84874 1.89798 1.94739 1.94737 1.90154 1.86432 1.90107 1.90105 1.94716 1.90558 1.94716 1.89967 1.86332 1.89966 0.00004 -3.14154 3.14158 -0.00001 -0.00008 3.14158 3.14156 0.00004 2.07791 -2.07509 0.00151 -1.06375 1.06644 -3.14015 -0.00006 3.14157 0.00009 -3.14158 3.14158 0.00000 -0.00001 3.14157 0.00000 -3.14159 -0.00001 3.14158 -0.00070 3.14098 3.14150 -0.00001 0.00001 3.14157 -3.14159 -0.00003 -3.14157 0.00007 0.00003 -3.14152 -0.00002 3.14156 -3.14157 0.00000 0.00000 -3.14159 -3.14158 0.00002 3.14157 -0.00005 -0.00002 3.14154 0.00000 3.14154 -3.14156 -0.00001 1.02597 3.14119 -1.02683 -2.11566 -0.00044 2.11473 0.00002 -3.14157 -3.14156 0.00003 2.09979 -2.09941 0.00017 -1.04182 1.04217 -3.14144 -2.10044 -0.00005 2.10033 1.04115 3.14154 -1.04126 0.00000 -0.00034 0.00000 -0.00010 0.00005 0.00016 -0.00022 0.00013 -0.00020 -0.00002 0.00006 -0.00001 -0.00004 0.00004 0.00005 -0.00042 -0.00034 0.00005 0.00002 -0.00004 0.00017 -0.00006 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00003 -0.00001 0.00007 -0.00005 -0.00002 0.00003 0.00000 0.00001 0.00005 0.00008 -0.00013 -0.00003 0.00009 -0.00006 -0.00005 0.00013 -0.00008 -0.00017 0.00005 0.00013 0.00000 0.00000 0.00000 0.00010 0.00006 -0.00015 -0.00008 0.00005 0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00013 -0.00009 -0.00001 0.00009 -0.00007 -0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00005 -0.00003 -0.00003 0.00000 0.00004 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00005 -0.00036 -0.00014 0.00005 -0.00005 0.00003 -0.00057 0.00022 -0.00046 -0.00001 -0.00005 0.00003 -0.00030 -0.00010 -0.00018 -0.00049 -0.00018 0.00005 -0.00007 -0.00007 0.00046 -0.00009 -0.00014 -0.00002 -0.00002 -0.00006 -0.00002 -0.00009 -0.00002 -0.00005 -0.00005 -0.00004 -0.00005 -0.00003 -0.00005 -0.00001 0.00010 -0.00009 -0.00040 0.00004 -0.00007 0.00007 -0.00031 0.00025 -0.00015 -0.00011 0.00026 0.00029 -0.00004 -0.00025 -0.00021 0.00007 0.00014 0.00001 -0.00017 0.00016 -0.00017 0.00008 0.00009 -0.00014 -0.00003 0.00017 0.00028 0.00014 -0.00042 -0.00006 0.00023 -0.00016 0.00002 0.00013 -0.00014 -0.00001 -0.00001 0.00022 0.00001 -0.00011 -0.00011 0.00003 0.00018 0.00003 -0.00014 0.00002 -0.00014 -0.00011 -0.00011 0.00020 0.00010 -0.00004 -0.00004 -0.00012 0.00027 -0.00012 -0.00007 0.00011 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00001 0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00014 -0.00063 0.00002 -0.00016 0.00019 0.00037 -0.00019 0.00027 -0.00019 -0.00001 0.00014 -0.00003 0.00009 0.00012 0.00020 -0.00092 -0.00069 0.00013 0.00003 -0.00008 0.00029 -0.00013 -0.00003 0.00003 0.00003 0.00000 0.00002 0.00024 0.00001 -0.00002 -0.00003 0.00015 0.00000 0.00010 0.00000 0.00027 -0.00018 -0.00009 0.00048 0.00005 0.00010 0.00035 0.00053 -0.00089 0.00004 0.00023 -0.00027 -0.00043 0.00055 -0.00012 -0.00048 0.00010 0.00038 -0.00002 0.00025 -0.00023 0.00043 0.00022 -0.00065 -0.00019 0.00015 0.00003 -0.00036 0.00013 0.00023 -0.00015 0.00052 -0.00037 -0.00008 0.00041 -0.00033 -0.00004 -0.00004 -0.00045 0.00006 0.00025 0.00024 0.00009 -0.00014 0.00009 -0.00024 0.00044 -0.00023 0.00005 0.00006 0.00004 0.00043 -0.00030 -0.00030 0.00012 -0.00001 0.00012 -0.00030 0.00037 -0.00030 0.00007 -0.00001 0.00008 0.00000 0.00006 0.00001 0.00005 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 0.00002 0.00020 0.00008 -0.00015 -0.00010 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2.55328 2.62365 2.55197 2.60811 1.91632 1.91948 2.69386 2.67772 2.70181 2.75222 2.73313 2.64980 2.86188 2.07190 2.74356 2.85754 2.85780 2.09152 2.09153 2.07988 2.08774 2.08664 2.08775 2.09192 2.09193 2.08000 2.09175 2.08070 2.09176 1.85064 2.22728 2.20526 1.81901 2.05854 2.06863 2.14567 2.04326 2.09425 1.83574 2.28867 2.15878 1.93878 2.27482 2.06959 2.11659 2.11122 2.05538 2.09113 2.06322 2.12883 2.07623 2.08714 2.11981 2.07756 2.12072 2.08491 1.98061 2.13002 2.17255 2.12088 2.04606 2.11624 2.11598 2.05087 2.11634 1.94303 1.94317 1.90883 1.90513 1.88075 1.88084 1.93867 1.93920 1.93867 1.89764 1.84920 1.89761 1.94733 1.94732 1.90178 1.86485 1.90074 1.90072 1.94715 1.90584 1.94715 1.89930 1.86379 1.89929 0.00010 -3.14155 -3.14154 -0.00001 -0.00004 3.14159 -3.14159 0.00004 2.07792 -2.07506 0.00152 -1.06373 1.06648 -3.14012 0.00010 -3.14156 -0.00004 3.14152 -3.14158 -0.00001 0.00000 3.14158 0.00000 3.14157 -0.00001 3.14159 -0.00074 3.14089 3.14153 -0.00003 -0.00013 3.14152 3.14152 -0.00002 -3.14150 0.00010 0.00002 -3.14156 0.00004 -3.14153 3.14157 0.00000 0.00001 -3.14156 3.14158 0.00001 -3.14158 -0.00001 -0.00001 3.14156 -0.00001 3.14157 -3.14158 0.00000 1.02642 3.14127 -1.02710 -2.11520 -0.00034 2.11446 0.00001 -3.14159 -3.14157 0.00002 2.09947 -2.09914 0.00015 -1.04214 1.04244 -3.14146 -2.10013 -0.00004 2.10005 1.04147 3.14156 -1.04154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000418 0.000070 0.001715 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463813e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 10 11 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 6 12 15 7 12 8 13 9 14 12 32 33 7 11 8 9 10 11 16 19 14 17 18 20 21 22 23 24 25 26 27 28 29 30 31 1.4134 1.4066 1.461 1.4084 1.3475 1.3831 1.3515 1.3881 1.3508 1.3802 1.014 1.0157 1.4256 1.417 1.4297 1.4572 1.4468 1.4021 1.5145 1.0965 1.4514 1.5123 1.5124 1.1068 1.1068 1.1007 1.1048 1.1041 1.1048 1.107 1.107 1.1006 1.1069 1.101 1.1069 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 12 7 8 9 12 12 32 1 1 7 2 2 6 3 3 7 4 4 8 9 9 11 6 6 10 1 1 2 3 3 14 4 4 13 1 1 1 20 20 21 10 10 10 23 23 24 13 13 13 26 26 27 14 14 14 29 29 30 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 15 15 12 13 14 32 33 33 7 11 11 6 8 8 7 9 9 8 10 10 11 16 16 10 19 19 2 5 5 14 17 17 13 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 106.0194 127.6182 126.3624 104.2171 117.9407 118.5215 122.9137 117.0578 120.0284 105.1861 131.1241 123.6897 111.0918 130.3081 118.6001 121.3113 120.9538 117.7349 119.8139 118.2091 121.977 118.9444 119.5671 121.4885 119.0538 121.5012 119.4449 113.4855 122.0254 124.4891 121.5297 117.1877 121.2825 121.2404 117.4749 121.2848 111.3303 111.3382 109.3812 109.152 107.751 107.7563 111.0708 111.1055 111.0708 108.7487 105.925 108.7462 111.5775 111.576 108.9502 106.8176 108.9236 108.9223 111.564 109.1817 111.564 108.8432 106.7601 108.8427 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 12 12 15 15 6 6 15 15 6 6 6 12 12 12 12 12 7 7 13 13 8 8 14 14 9 9 32 32 33 33 1 1 11 11 1 1 7 7 2 2 6 6 3 3 7 7 4 4 8 8 9 9 16 16 9 9 9 11 11 11 3 3 17 17 3 3 3 14 14 14 4 4 4 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 6 6 6 6 12 12 12 12 15 15 15 15 15 15 7 7 12 12 8 8 13 13 9 9 14 14 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 7 11 7 11 2 5 2 5 20 21 22 20 21 22 6 8 1 5 7 9 14 17 8 10 13 18 1 2 1 2 2 8 2 8 10 19 10 19 3 9 3 9 4 10 4 10 11 16 11 16 6 19 6 19 23 24 25 23 24 25 4 18 4 18 26 27 28 26 27 28 29 30 31 29 30 0.0024 -179.9972 -180.0008 -0.0004 -0.0048 179.9994 -180.0017 0.0025 119.0555 -118.8937 0.0866 -60.9482 61.1025 -179.9172 -0.0033 -180.0013 0.005 180.0007 -180.0008 0.0002 -0.0007 179.9986 0.0002 180.0001 -0.0007 179.9991 -0.04 179.9646 179.9949 -0.0004 0.0005 179.9988 180.0002 -0.0016 -179.9989 0.0038 0.0016 -179.9957 -0.001 -180.002 180.0012 0.0002 0.0 -179.9998 180.001 0.0011 -180.001 -0.003 -0.0011 179.9968 -0.0002 179.9972 -179.9981 -0.0008 58.7837 179.977 -58.8329 -121.2184 -0.025 121.1651 0.001 -179.9988 -179.9983 0.0019 120.309 -120.2874 0.0095 -59.6917 59.712 -179.9911 -120.3464 -0.0028 120.3401 59.6534 179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:16,18,17,15,11,10,14,13,6,9,7,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:33NN2N2N2NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s9;s6s10;s1s2s5;s3;s4s13;s1;s10;s13;s14;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221729 0.000000 4.525844 2.918907 0.000000 5.463360 4.898810 2.802125 0.000000 2.350962 2.403682 5.319761 7.129168 0.000000 1.370775 2.276773 3.617919 4.125127 3.490260 0.000000 2.184090 1.377446 2.350064 3.659517 3.470003 1.390465 0.000000 3.517731 2.531183 1.351002 2.374122 4.828959 2.407061 1.407998 0.000000 4.122976 3.765013 2.423427 1.344833 5.876970 2.780360 2.438074 1.405448 0.000000 3.717195 4.145898 3.669381 2.394156 5.844038 2.379824 2.784241 2.410209 1.394506 0.000000 2.528169 3.603285 4.176127 3.683928 4.817991 1.392623 2.446668 2.826599 2.452278 1.401889 0.000000 1.366828 1.314156 4.164182 5.788911 1.354047 2.211196 2.137210 3.523624 4.525377 4.520167 3.586449 0.000000 5.744571 4.261103 1.344422 2.385783 6.663326 4.692442 3.564633 2.285501 2.706969 4.099651 4.954715 5.490272 0.000000 6.129831 5.072777 2.375641 1.350050 7.445263 4.891464 4.068080 2.660086 2.305597 3.604771 4.757225 6.169112 1.374943 0.000000 1.446829 3.615318 5.945267 6.586845 2.899609 2.505568 3.595240 4.861569 5.247613 4.531151 3.153832 2.515176 7.126794 7.396936 0.000000 5.000148 5.641126 4.925964 2.852905 7.236032 3.745966 4.282599 3.787151 2.503319 1.498477 2.482108 5.942454 5.059150 4.202808 5.556323 0.000000 6.933363 5.158675 2.413814 3.752422 7.489763 6.012025 4.763303 3.642590 4.197056 5.589507 6.403870 6.459714 1.490088 2.501210 8.358005 6.518104 0.000000 7.606323 6.540697 3.742507 2.415872 8.924433 6.343279 5.558655 4.150658 3.652118 4.809901 6.078569 7.656871 2.499043 1.490620 8.846605 5.059622 2.930652 0.000000 2.888704 4.444567 5.260208 4.565931 5.237054 2.169022 3.430124 3.910803 3.434973 2.174247 1.084204 4.157413 6.016537 5.729812 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7.143496 4.184812 3.194769 9.537162 7.027094 6.196007 4.786821 4.390639 5.572443 6.793357 8.299938 2.907342 2.177883 9.591124 5.778739 2.991431 1.106934 7.708753 10.136640 10.292607 9.520176 5.327739 6.867460 5.614946 2.556245 3.113661 4.055557 0.000000 8.064274 7.310793 4.589279 2.502358 9.644349 6.680097 6.140434 4.753942 3.889568 4.777812 6.136997 8.315586 3.479262 2.143302 9.205554 4.614467 4.105087 1.101020 6.918232 9.867384 9.866138 8.958772 4.217688 5.674864 4.218622 4.056558 4.056840 5.173833 1.795777 0.000000 8.314262 7.143543 4.184853 3.194733 9.537201 7.027103 6.196028 4.786835 4.390621 5.572407 6.793338 8.299969 2.907386 2.177883 9.591143 5.778656 2.991494 1.106935 7.708713 10.293428 10.135615 9.520471 5.613989 6.867488 5.328382 3.113378 2.556583 4.055698 1.776873 1.795772 0.000000 2.698756 3.332799 6.389099 7.978776 1.014024 4.036010 4.277294 5.693031 6.631325 6.463252 5.275297 2.110451 7.730315 8.448693 2.732006 7.812726 8.659802 9.959581 5.507915 2.590321 2.592491 3.831905 8.447332 7.828193 8.446874 9.360762 9.360418 8.181908 10.396812 10.413963 10.396752 0.000000 3.331137 2.613355 5.520052 7.633687 1.015746 4.300263 3.936484 5.188788 6.406633 6.627820 5.702680 2.052313 6.863521 7.825934 4.017805 8.102768 7.551653 9.298615 6.235620 4.020388 4.022472 5.074450 8.657501 8.351924 8.657308 8.256576 8.256328 6.916303 9.647249 9.914289 9.647305 1.758084 0.000000 0.7829511 0.2799730 0.2073097 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8580 LenP2D= 28127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -776.798389516319 -776.873063462888 -0.074673946569 -777.056543214728 -0.183479751840 -777.061998481110 -0.005455266382 -777.110567193807 -0.048568712697 -777.112423731330 -0.001856537523 -777.112679408096 -0.000255676766 -777.112741795922 -0.000062387825 -777.112750359701 -0.000008563779 -777.113013452939 -0.000263093238 -777.113013709869 -0.000000256930 -777.113013800325 -0.000000090456 -777.113013944427 -0.000000144102 -777.113013957438 -0.000000013011 -777.113013958932 -0.000000001493 -777.113013959096 -0.000000000164 -777.113013959121 -0.000000000025 -777.113013959144 -0.000000000023 -777.113013959 18 7.750037534962e+02 -4.387208671524e+03 1.546323500471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08480399e+00 -5.02846990e-01 -1.44411747e-03 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023383641 -0.032275027 0.000037260 0.019219558 0.038477522 0.000046512 0.009644525 0.016485862 0.000055098 0.028000997 -0.012550584 -0.000016900 -0.027112964 0.023801235 -0.000011835 0.001878479 -0.009318073 0.000034871 0.011428602 0.001075681 -0.000077850 -0.021813508 0.032065194 0.000004719 -0.007530465 0.005335710 0.000022683 -0.026034448 -0.045960257 -0.000003140 0.013229319 -0.000366937 -0.000001973 -0.009948295 0.000447386 -0.000039308 -0.017284013 0.046338454 -0.000062953 0.021318611 -0.049801045 0.000015048 -0.000360324 0.007906757 -0.000122914 0.001803043 -0.004804403 0.000046278 0.000242634 0.008984547 0.000075340 0.006694358 -0.006228471 -0.000011709 -0.001347577 -0.007653613 -0.000001164 -0.009576953 -0.002968049 0.005544445 -0.009514680 -0.003022811 -0.005454572 0.000836913 -0.004765278 0.000004318 0.007753088 -0.002220265 0.001940407 -0.005558172 -0.002706788 0.000000518 0.007771010 -0.002224355 -0.001987475 0.008095571 0.000845915 0.003825811 0.008135740 0.000836851 -0.003895660 -0.004938135 0.000923050 0.000002272 0.005882698 0.005604240 0.003745083 -0.002085109 -0.004356208 0.000000008 0.005866783 0.005593493 -0.003726984 0.001827055 -0.003792664 0.000002585 0.006859299 0.000292932 0.000011185 0.049801045 0.013300329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.139826155101 -777.139838941646 -0.000012786545 -777.139833592986 0.000005348660 -777.139840579608 -0.000006986623 -777.139840749554 -0.000000169946 -777.139840763505 -0.000000013951 -777.139840766871 -0.000000003366 -777.139840767405 -0.000000000534 -777.139840767385 0.000000000020 -777.139840767405 -0.000000000020 -777.139840767 10 7.734466728201e+02 -4.331175215743e+03 1.519280793478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.057232 -14.024962 -13.990676 -13.988247 -13.972596 -9.997705 -9.957287 -9.937854 -9.936044 -9.935728 -9.931162 -9.927701 -9.918970 -9.907406 -9.907020 -9.884823 -9.882086 -9.877142 -0.944800 -0.880854 -0.842243 -0.819790 -0.810909 -0.760303 -0.707079 -0.685425 -0.669370 -0.643722 -0.634429 -0.609095 -0.571287 -0.556824 -0.537901 -0.526057 -0.493910 -0.486985 -0.462885 -0.458700 -0.435892 -0.435486 -0.414029 -0.394469 -0.393640 -0.380875 -0.373949 -0.365249 -0.362802 -0.358260 -0.351967 -0.341256 -0.336437 -0.331646 -0.328784 -0.322303 -0.309415 -0.296486 -0.275822 -0.247996 -0.234246 -0.220678 -0.209522 -0.197769 -0.174665 -0.164398 -0.074005 -0.037207 -0.005744 0.031600 0.034841 0.053453 0.066411 0.088631 0.094230 0.098243 0.106612 0.112392 0.122086 0.122790 0.132871 0.144172 0.146972 0.156685 0.158393 0.162175 0.166527 0.180168 0.182252 0.189030 0.196753 0.204348 0.205712 0.216976 0.222209 0.225624 0.235226 0.237764 0.245215 0.251233 0.255280 0.267478 0.267835 0.273325 0.279172 0.292480 0.295027 0.295158 0.299422 0.311956 0.318313 0.320064 0.336589 0.346775 0.347873 0.356855 0.368270 0.375427 0.385072 0.389158 0.397455 0.401832 0.406226 0.418502 0.423473 0.430868 0.438342 0.439715 0.446895 0.451614 0.459955 0.475632 0.485961 0.487017 0.511528 0.521348 0.534476 0.538097 0.538500 0.574972 0.599988 0.607486 0.607810 0.619116 0.639585 0.643785 0.653198 0.661404 0.695977 0.698430 0.706899 0.736254 0.761186 0.764907 0.776121 0.802244 0.856145 0.863424 0.871852 0.878818 0.900597 0.913664 0.917751 0.940489 0.950359 0.971059 0.980485 1.009960 1.013986 1.037487 1.044679 1.051910 1.073570 1.092882 1.094925 1.105582 1.119506 1.151287 1.153816 1.158320 1.179093 1.189658 1.204750 1.227352 1.252334 1.273580 1.352107 1.353405 1.377786 1.396649 1.418580 1.509344 1.521635 1.565467 22.318844 22.418387 22.472768 22.526208 22.601538 22.621242 22.629899 22.636312 22.661297 22.686109 22.694115 22.749507 22.817638 31.459581 31.507856 31.558549 31.583916 31.595932 22.045250 22.046685 22.045267 22.045366 22.046886 15.956572 15.957399 15.953166 15.956046 15.954705 15.953114 15.953366 15.951794 15.954050 15.955015 15.955304 15.955268 15.955801 1.800355 1.774831 1.957905 1.977040 2.021049 1.585648 1.587544 1.659745 1.596231 1.520411 1.607186 1.598835 1.636877 1.596380 1.541715 1.679164 1.495961 1.570712 1.519305 1.550111 1.053709 1.433821 1.414105 0.948164 1.723768 1.211017 1.046571 1.493774 1.368961 0.999430 1.010667 1.214124 1.149963 1.100585 1.282219 1.412675 1.541120 1.269349 1.404046 1.431853 1.472574 1.926825 1.932888 1.460546 1.933457 1.569067 1.767511 1.599285 1.767883 1.912697 1.257332 1.912166 1.518960 1.198953 1.175485 1.203448 1.279903 1.151141 1.089757 1.404736 1.008763 1.930066 1.292758 1.167481 1.134845 1.228847 1.821698 1.208046 1.581419 1.010085 1.475728 1.235833 1.514737 1.603760 1.142983 0.966950 1.244022 1.751340 1.349216 1.811869 1.206277 1.323785 2.140376 1.933753 1.650177 1.423373 1.302609 1.497426 2.232012 2.119649 1.893388 1.340528 2.175148 1.349821 2.207496 2.174296 2.069118 1.702614 1.637275 1.972335 1.406732 2.066012 2.294344 1.446195 2.237220 1.954946 2.680033 1.618873 2.081682 2.120404 2.356616 1.462351 2.477180 2.765943 1.623551 2.991819 3.227031 3.157866 1.766821 2.158316 1.973867 1.919662 2.592780 2.400250 3.357304 1.874879 2.134332 2.769862 2.171349 2.381680 2.210896 2.310675 2.076683 2.194925 2.290182 2.647915 2.652194 3.038333 2.912149 2.597706 2.546497 2.861464 2.753540 3.060875 2.698561 2.699364 2.891145 2.521446 2.690478 2.530768 2.592210 2.841554 2.732394 2.529291 2.588015 2.803856 2.775860 3.012656 2.558489 2.741193 2.864199 2.809199 2.684442 2.787967 2.664291 2.987855 2.779645 2.741206 3.239477 3.090384 4.012351 4.226234 4.127312 4.237633 57.413438 57.420591 57.400488 57.392605 57.412545 57.403099 57.404641 57.406399 57.394743 57.393231 57.383716 57.399164 57.385278 80.072341 80.072391 80.068207 80.067984 80.066422 7.734466728201D+02 PT1230.100S Fri Sep 1 02:57:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.209897 0.013719 0.051506 0.040353 -0.630185 0.390962 -0.168310 -0.085793 -0.213365 0.561847 -0.675565 0.073525 0.089300 0.103342 -0.674160 -0.831066 -0.789530 -0.791341 0.239824 0.241015 0.241029 0.254062 0.238318 0.210270 0.238300 0.222038 0.222114 0.264544 0.223556 0.256272 0.223550 0.329534 0.340233 0.00000 -9.99771 -9.95729 -9.93785 -9.93604 -9.93573 -9.93116 -9.92770 -9.91897 -9.90741 -9.90702 -9.88482 -9.88209 -9.87714 -0.94480 -0.88085 -0.84224 -0.81979 -0.81091 -0.76030 -0.70708 -0.68543 -0.66937 -0.64372 -0.63443 -0.60910 -0.57129 -0.55682 -0.53790 -0.52606 -0.49391 -0.48698 -0.46288 -0.45870 -0.43589 -0.43549 -0.41403 -0.39447 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-0.65901 -0.00032 1.00895 1.10754 -1.37815 -0.46058 0.19314 -0.61989 0.17543 0.81033 0.16141 -0.15278 1.33951 -0.69725 0.42010 0.16085 -0.00006 0.10161 0.00119 0.18465 0.22621 0.24965 0.00006 0.17908 -0.36777 -0.12066 0.10843 0.00020 -0.14359 -0.09368 0.42066 0.16469 0.24847 0.25199 -0.03310 -0.13892 0.16313 -0.61420 -0.57601 -0.10504 -0.14924 0.09757 -0.04227 -0.04433 0.00881 0.05689 -0.03004 0.00129 0.01500 -0.00569 -0.01452 0.00198 0.00404 0.00945 0.00016 0.01291 -0.00206 -0.00940 0.00071 -0.00007 -0.00219 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15913 0.83109 0.82026 0.70222 0.96579 0.95971 1.17652 0.08849 0.10083 0.43309 1.15977 0.83031 0.88367 0.76193 0.89277 1.09528 0.93287 -0.07513 0.25288 0.30646 1.15980 0.83020 0.89142 0.77114 0.96734 1.12987 0.81278 -0.09223 0.23163 0.27010 1.15977 0.83023 0.88695 0.76999 0.96516 1.13499 0.81777 -0.03919 0.18088 0.28813 1.15899 0.83145 0.81278 0.72825 0.95846 0.98135 1.23066 0.15772 0.21157 0.55904 1.17430 0.81392 0.75885 0.30768 0.79843 0.95647 0.84976 -0.10414 -0.15769 0.21907 1.17428 0.81382 0.75464 0.46376 0.92706 0.84985 0.83554 -0.00229 0.09544 0.22633 1.17432 0.81383 0.76148 0.39559 0.91586 0.88068 0.79915 -0.06149 0.13660 0.22603 1.17434 0.81383 0.75813 0.43976 0.86186 0.92205 0.80447 0.04914 0.14943 0.22986 1.17438 0.81388 0.75407 0.40911 0.91005 0.89905 0.77154 -0.28676 -0.16759 0.20151 1.17431 0.81403 0.74420 0.55285 0.92665 0.91046 0.80061 0.23313 0.20252 0.26950 1.17436 0.81425 0.77850 0.19644 0.88964 0.81406 0.84520 0.01062 0.17565 0.18652 1.17443 0.81403 0.76755 0.38644 0.87709 0.91673 0.75627 -0.03524 0.03133 0.21620 1.17442 0.81404 0.76712 0.38218 0.90947 0.88379 0.76050 -0.09618 0.09239 0.21417 1.17421 0.81441 0.73127 0.72365 0.83618 0.90805 0.95815 0.13213 0.18586 0.20145 1.17418 0.81428 0.72444 0.72075 0.93119 0.86903 0.93240 0.22474 0.18202 0.24824 1.17419 0.81429 0.72513 0.72073 0.92505 0.89567 0.91596 0.20622 0.19976 0.20288 1.17419 0.81429 0.72500 0.72108 0.87284 0.94608 0.91728 0.16050 0.24298 0.20772 0.51557 0.25375 0.50967 0.24944 0.50967 0.24938 0.51066 0.23682 0.50705 0.25139 0.51330 0.28131 0.50705 0.25141 0.50725 0.27150 0.50724 0.27149 0.50654 0.23325 0.50724 0.26954 0.50728 0.24204 0.50724 0.26954 0.49376 0.17948 0.48588 0.17136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.237138 -0.040815 0.027959 0.005318 -0.630284 0.383363 -0.138436 -0.042057 -0.202883 0.520751 -0.628263 0.114763 0.095161 0.098094 -0.665345 -0.821281 -0.779872 -0.781953 0.230678 0.240888 0.240951 0.252519 0.241565 0.205393 0.241538 0.221256 0.221268 0.260208 0.223223 0.250683 0.223224 0.326758 0.342765 0.00000 -1.95798313e+00 -6.01346234e-01 -4.78702193e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9767 -1.5285 -0.0012 5.2061 -60.9900 -104.6023 -108.8312 4.1314 0.0076 -0.0012 30.4845 -13.1278 -17.3567 4.1314 0.0076 -0.0012 -147.9447 -1.9201 0.0666 -31.5584 47.6011 -0.0172 6.8998 1.4736 0.0208 0.0104 -3816.7481 -1788.3922 -138.4540 -115.4175 0.1099 -76.9521 -0.0107 -0.0867 0.0094 -970.1187 -849.1928 -350.5082 -0.0639 -0.0140 2.7775 0 -777.1398408 4.821E-9 1.525E-4 22.6644892,-9.7602193,-12.9042699,3.0715898,0.0056695,-0.0009268 C01 [X(C13H15N5)] -1.9579831 -0.6013462 -0.0004787 @ 0.000094598 0.000406748 0.000000337 0.000047503 -0.000122306 -0.000009148 0.000228746 0.000083026 -0.000000414 0.000212701 0.000172998 -0.000000005 0.000228589 -0.000075662 0.000002660 -0.000025780 -0.000010678 -0.000005182 -0.000045942 0.000280948 0.000008390 0.000135578 -0.000768762 0.000002192 -0.000445303 0.000125090 -0.000000507 0.000291131 0.000466746 -0.000000522 -0.000068655 -0.000191352 -0.000001068 -0.000151561 -0.000349777 0.000003823 -0.000288622 0.000350478 0.000000158 0.000009863 -0.000402011 -0.000000051 -0.000040856 -0.000053483 0.000001625 0.000059302 0.000063507 -0.000001300 0.000119542 -0.000186443 -0.000001174 -0.000047223 0.000183333 -0.000000606 0.000034231 0.000024753 0.000000615 0.000000438 0.000012187 0.000004636 0.000000432 0.000011566 -0.000005527 0.000038229 0.000021303 -0.000000322 -0.000036052 -0.000023713 0.000029317 -0.000022666 -0.000063721 0.000000147 -0.000035396 -0.000022500 -0.000027673 -0.000055012 0.000023490 0.000018618 -0.000054518 0.000023725 -0.000017848 -0.000000769 0.000062021 0.000000114 -0.000011953 -0.000043904 0.000021916 0.000043705 -0.000021831 0.000000029 -0.000012123 -0.000043546 -0.000021678 -0.000089756 0.000063297 -0.000001406 -0.000112400 0.000004475 -0.000000147 226.17259999999987 AuxInfo=1/0/N:16,18,17,15,11,10,14,13,6,9,7,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:33NN2N2N2NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s9;s6s10;s1s2s5;s3;s4s13;s1;s10;s13;s14;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000154592 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.17259999999987 0 1 AuxInfo=1/0/N:16,18,17,15,11,10,14,13,6,9,7,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:33NN2N2N2NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s9;s6s10;s1s2s5;s3;s4s13;s1;s10;s13;s14;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3485.inp" -scrdir="/scratch/" chk=000154592-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 000154592 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000763 0.000151 0.004079 0.000858 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.101321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.3079018086 210 492 210 64 64 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:16,18,17,15,11,10,14,13,6,9,7,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:33NN2N2N2NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s9;s6s10;s1s2s5;s3;s4s13;s1;s10;s13;s14;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303266 0.000000 4.703404 3.061502 0.000000 5.567960 5.024153 2.858767 0.000000 2.437721 2.413850 5.471996 7.262166 0.000000 1.413426 2.336907 3.733042 4.178444 3.576009 0.000000 2.255197 1.408397 2.452040 3.743173 3.519837 1.425637 0.000000 3.607328 2.575445 1.383123 2.462009 4.892501 2.455193 1.429727 0.000000 4.181215 3.834237 2.471755 1.388119 5.957928 2.790562 2.471135 1.457154 0.000000 3.796264 4.277246 3.799618 2.432822 5.981898 2.429700 2.888956 2.539553 1.446772 0.000000 2.576830 3.688535 4.279950 3.706794 4.932041 1.416979 2.506263 2.897034 2.454090 1.402118 0.000000 1.406639 1.347476 4.326818 5.904309 1.380158 2.252495 2.175191 3.583462 4.585010 4.622664 3.650451 0.000000 5.912957 4.408899 1.351538 2.442317 6.821390 4.797355 3.667278 2.343390 2.766437 4.213207 5.041791 5.653165 0.000000 6.284471 5.245245 2.446422 1.350789 7.624216 4.982317 4.186444 2.758667 2.354175 3.666388 4.807843 6.338269 1.451432 0.000000 1.461038 3.703382 6.138487 6.707182 3.004773 2.579425 3.686757 4.976675 5.329878 4.624192 3.238424 2.559342 7.310357 7.561579 0.000000 5.114848 5.790873 5.030362 2.851771 7.410489 3.834496 4.403005 3.913435 2.559119 1.514461 2.545153 6.074284 5.134022 4.201884 5.696879 0.000000 7.146235 5.345864 2.445672 3.823194 7.691455 6.153052 4.897449 3.718744 4.278674 5.725446 6.520667 6.671018 1.512260 2.583228 8.584098 6.605240 0.000000 7.778500 6.737263 3.826235 2.448862 9.127251 6.451935 5.698735 4.270993 3.729939 4.879596 6.141858 7.849141 2.583356 1.512373 9.025924 5.050829 3.022048 0.000000 2.922393 4.533861 5.376418 4.592276 5.359897 2.198580 3.497336 3.993457 3.450933 2.163268 1.096479 4.219189 6.113293 5.781543 3.062945 2.752835 7.601848 7.040816 0.000000 2.129786 4.124558 6.692593 7.380608 3.045188 3.297055 4.280843 5.594293 6.011575 5.342132 3.984148 2.913571 7.890942 8.198264 1.106782 6.396976 9.117205 9.665406 3.784096 0.000000 2.129885 4.125194 6.692338 7.379406 3.047248 3.296283 4.280611 5.593738 6.010451 5.340581 3.982605 2.914638 7.890455 8.197355 1.106785 6.395064 9.116951 9.664394 3.782148 1.803803 0.000000 2.100807 4.392182 6.420491 6.504174 4.069648 2.690274 4.033439 5.136991 5.182057 4.216251 2.825529 3.433722 7.471450 7.509951 1.100660 5.056747 8.843152 8.910879 2.310519 1.783039 1.783100 0.000000 5.776978 6.287283 5.221921 2.817038 8.007226 4.477373 4.900541 4.248789 2.862718 2.171917 3.280389 6.663688 5.150247 4.089497 6.405543 1.104788 6.555508 4.750639 3.530195 6.982831 7.205123 5.787953 0.000000 5.159289 6.246253 5.932992 3.942924 7.563693 4.061475 4.927227 4.709802 3.483171 2.171849 2.649586 6.299613 6.162956 5.293641 5.455137 1.104126 7.652347 6.150035 2.392202 6.131167 6.129169 4.647464 1.795494 0.000000 5.776669 6.287229 5.222267 2.817734 8.006964 4.477156 4.900518 4.249000 2.863055 2.171924 3.280097 6.663468 5.150782 4.090194 6.405095 1.104797 6.556070 4.751473 3.529696 7.206423 6.980214 5.787915 1.763783 1.795473 0.000000 7.819575 6.067112 3.192207 4.183240 8.398359 6.796660 5.586593 4.379837 4.795467 6.216202 7.085782 7.377015 2.178030 2.907712 9.241717 6.980035 1.107038 2.992051 8.147074 9.697538 9.861151 9.466658 6.756221 8.043801 6.984984 0.000000 7.819403 6.066904 3.192067 4.183295 8.398118 6.796517 5.586424 4.379713 4.795425 6.216154 7.085684 7.376797 2.178013 2.907823 9.241549 6.980027 1.107040 2.992330 8.146969 9.861187 9.696897 9.466807 6.984366 8.043871 6.756766 1.777702 0.000000 6.986604 4.961466 2.492435 4.581927 7.183691 6.173987 4.808652 3.874373 4.755752 6.175701 6.768976 6.308936 2.139945 3.476603 8.446608 7.229611 1.100633 4.104026 7.865282 8.925039 8.925121 8.838730 7.258370 8.224974 7.258882 1.796447 1.796435 0.000000 8.314237 7.143497 4.184812 3.194769 9.537162 7.027095 6.196007 4.786822 4.390639 5.572444 6.793357 8.299938 2.907342 2.177883 9.591125 5.778739 2.991431 1.106934 7.708753 10.136640 10.292607 9.520176 5.327738 6.867460 5.614945 2.556246 3.113661 4.055557 0.000000 8.064274 7.310792 4.589278 2.502358 9.644349 6.680097 6.140433 4.753941 3.889567 4.777812 6.136997 8.315586 3.479262 2.143301 9.205554 4.614467 4.105087 1.101019 6.918232 9.867384 9.866138 8.958772 4.217687 5.674864 4.218622 4.056557 4.056839 5.173832 1.795776 0.000000 8.314262 7.143544 4.184853 3.194734 9.537201 7.027103 6.196028 4.786836 4.390621 5.572408 6.793338 8.299969 2.907386 2.177883 9.591143 5.778656 2.991494 1.106935 7.708713 10.293428 10.135615 9.520471 5.613989 6.867488 5.328382 3.113378 2.556583 4.055698 1.776873 1.795772 0.000000 2.698756 3.332799 6.389099 7.978776 1.014024 4.036009 4.277294 5.693030 6.631324 6.463252 5.275297 2.110451 7.730315 8.448692 2.732006 7.812726 8.659802 9.959580 5.507914 2.590321 2.592490 3.831905 8.447331 7.828193 8.446873 9.360762 9.360417 8.181908 10.396812 10.413962 10.396751 0.000000 3.331137 2.613355 5.520052 7.633687 1.015746 4.300263 3.936485 5.188788 6.406633 6.627820 5.702680 2.052312 6.863521 7.825934 4.017805 8.102768 7.551653 9.298615 6.235619 4.020388 4.022472 5.074450 8.657500 8.351924 8.657308 8.256577 8.256328 6.916303 9.647250 9.914289 9.647305 1.758084 0.000000 C13H15N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:16,18,17,15,11,10,14,13,6,9,7,8,12,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:33NN2N2N2NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s9;s6s10;s1s2s5;s3;s4s13;s1;s10;s13;s14;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7829511 0.2799730 0.2073097 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= 9591 NPrTT= 49251 LenC2= 8580 LenP2D= 28127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -776.840791526781 -776.891707798889 -0.050916272109 -777.075159329365 -0.183451530476 -777.076379383444 -0.001220054079 -777.136390671190 -0.060011287746 -777.139155568112 -0.002764896922 -777.139525238868 -0.000369670756 -777.139607739941 -0.000082501073 -777.139619724734 -0.000011984793 -777.139832880597 -0.000213155863 -777.139833047082 -0.000000166485 -777.139833218487 -0.000000171405 -777.139833322504 -0.000000104017 -777.139833330311 -0.000000007808 -777.139833331911 -0.000000001600 -777.139833331989 -0.000000000078 -777.139833331988 0.000000000001 -777.139833332029 -0.000000000041 -777.139833332 18 7.734466995230e+02 -4.331175238578e+03 1.519280803914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284994. IVT= 155044 IEndB= 155044 NGot= 2818572288 MDV= 2572984155 LenX= 2572984155 LenY= 2572939614 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139758. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 8.28D+02 1.67D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 2.29D+02 2.36D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 9.60D-01 1.06D-01. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 6.24D-04 2.82D-03. 72 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 6.53D-08 5.42D-05. 13 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 9.23D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 5.10D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.473 0.351 196.556 -0.011 0.002 86.935 577.101 4.749 410.377 -0.020 0.004 140.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1864.800S Fri Sep 1 03:00:35 2017 -14.05723 -14.02496 -13.99068 -13.98825 -13.97259 -9.99770 -9.95729 -9.93785 -9.93604 -9.93573 -9.93116 -9.92770 -9.91897 -9.90741 -9.90702 -9.88482 -9.88209 -9.87714 -0.94480 -0.88085 -0.84224 -0.81979 -0.81091 -0.76030 -0.70708 -0.68542 -0.66937 -0.64372 -0.63443 -0.60910 -0.57129 -0.55682 -0.53790 -0.52606 -0.49391 -0.48698 -0.46288 -0.45870 -0.43589 -0.43549 -0.41403 -0.39447 -0.39364 -0.38087 -0.37395 -0.36525 -0.36280 -0.35826 -0.35197 -0.34126 -0.33644 -0.33165 -0.32878 -0.32230 -0.30941 -0.29649 -0.27582 -0.24800 -0.23425 -0.22068 -0.20952 -0.19777 -0.17467 -0.16440 -0.07401 -0.03721 -0.00574 0.03160 0.03484 0.05345 0.06641 0.08863 0.09423 0.09824 0.10661 0.11239 0.12209 0.12279 0.13287 0.14417 0.14697 0.15669 0.15839 0.16218 0.16653 0.18017 0.18225 0.18903 0.19675 0.20435 0.20571 0.21697 0.22221 0.22562 0.23523 0.23776 0.24522 0.25123 0.25528 0.26748 0.26783 0.27332 0.27917 0.29247 0.29502 0.29516 0.29942 0.31196 0.31832 0.32006 0.33659 0.34677 0.34787 0.35685 0.36827 0.37543 0.38507 0.38916 0.39745 0.40183 0.40623 0.41850 0.42347 0.43087 0.43834 0.43971 0.44690 0.45162 0.45996 0.47563 0.48596 0.48702 0.51153 0.52135 0.53448 0.53810 0.53850 0.57498 0.59999 0.60749 0.60781 0.61912 0.63959 0.64379 0.65319 0.66141 0.69598 0.69843 0.70689 0.73626 0.76118 0.76490 0.77612 0.80224 0.85615 0.86342 0.87185 0.87882 0.90059 0.91366 0.91775 0.94049 0.95036 0.97106 0.98049 1.00996 1.01399 1.03749 1.04468 1.05191 1.07357 1.09288 1.09492 1.10558 1.11950 1.15128 1.15381 1.15832 1.17909 1.18965 1.20475 1.22735 1.25234 1.27358 1.35210 1.35340 1.37779 1.39665 1.41858 1.50935 1.52164 1.56546 22.31884 22.41839 22.47277 22.52621 22.60154 22.62124 22.62990 22.63631 22.66130 22.68611 22.69412 22.74951 22.81764 31.45958 31.50786 31.55855 31.58392 31.59593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.237137 -0.040816 0.027968 0.005316 -0.630295 0.383340 -0.138440 -0.042063 -0.202845 0.520756 -0.628272 0.114772 0.095161 0.098109 -0.665344 -0.821291 -0.779869 -0.781974 0.230677 0.240887 0.240950 0.252519 0.241567 0.205391 0.241540 0.221254 0.221266 0.260208 0.223224 0.250687 0.223225 0.326760 0.342767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N C C C C C C C C C C C C C -0.237137 -0.040816 0.027968 0.005316 0.039232 0.383340 -0.138440 -0.042063 -0.202845 0.520756 -0.397595 0.114772 0.095161 0.098109 0.069013 -0.132793 -0.077141 -0.084838 0.00000 -1.96322447e+00 5.83992206e-01 4.78698293e-04 3.01472923e+02 3.50593746e-01 1.96555945e+02 -1.09846847e-02 2.41884511e-03 8.69348824e+01 -96.6157 -15.8823 -0.0004 -0.0002 0.0006 1.3280 6.2834 46.6224 62.8406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -96.6068 45.0694 62.4144 67.6465 92.0000 102.4973 130.4032 134.7590 147.8171 176.5786 198.1098 232.6420 257.7223 263.7309 279.9759 283.8161 329.9372 342.0392 357.6113 393.4722 442.9388 449.9603 456.9573 478.8727 509.0662 578.4684 590.0710 622.7699 638.4190 656.3709 662.8174 687.3524 735.5686 745.8776 798.3837 819.2439 835.6243 861.2796 954.9828 970.0077 987.6325 1006.5148 1019.4978 1028.0350 1048.7440 1053.5276 1057.6180 1120.1355 1122.1993 1161.8339 1179.4093 1225.5851 1246.5678 1273.6116 1309.9468 1332.5646 1373.0137 1381.0887 1391.7442 1400.8824 1405.5389 1411.5106 1424.9282 1440.4570 1453.0830 1456.9881 1458.1686 1463.7700 1469.2403 1470.0037 1476.6071 1483.9148 1491.7488 1533.3116 1553.1005 1580.7549 1609.2714 1639.8837 2970.8196 2973.7206 2974.1737 2983.6118 3045.3079 3047.0427 3048.1378 3066.3789 3083.7178 3110.7981 3111.1139 3116.1797 3125.5780 3578.9722 3726.8299 1.1052 1.4909 1.7146 2.3009 1.6016 3.1348 1.0607 1.0838 4.0280 2.3098 4.5543 2.7705 5.1418 2.7995 2.5507 3.6700 3.7533 4.4011 4.0795 4.4715 5.0405 1.2207 6.1432 4.5483 3.6293 4.5908 5.2650 4.7056 4.6807 4.0195 6.7711 9.5626 5.7374 4.4292 6.2546 4.4868 6.9318 1.4577 2.1480 2.4394 1.8838 1.6720 1.4105 2.0893 1.5538 1.6873 3.0515 1.3087 3.0714 4.0474 2.2460 2.4219 7.0068 4.4848 5.2928 7.0501 5.6416 1.3397 1.2421 1.2520 2.5521 4.5526 3.1473 1.2057 1.0462 1.0485 1.7634 1.7945 1.0467 1.2013 1.0403 1.1494 2.0505 5.5515 2.6421 3.8289 3.5745 2.7262 1.0369 1.0389 1.0379 1.0359 1.1023 1.0967 1.0967 1.0968 1.1007 1.0962 1.0979 1.0976 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