Gaussian 09 GINC-KIMIK2068 CBGUSER 000152031 EM64L-G09RevD.01 2-Sep-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 220.13999999999993 0 1 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33OO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15872.inp" -scrdir="/scratch/" chk=000152031.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152031 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 6 12 7 12 7 9 24 10 12 28 7 8 18 19 20 21 11 22 23 13 14 25 26 27 15 29 16 30 17 31 17 32 33 1.4178 1.3759 1.2292 1.2249 1.3862 1.444 1.0156 1.4134 1.3814 1.0171 1.522 1.5205 1.097 1.0951 1.0959 1.0945 1.5193 1.0942 1.0943 1.3858 1.3859 1.095 1.0949 1.098 1.3949 1.0865 1.3948 1.0803 1.3948 1.0862 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 9 10 10 12 1 1 1 7 7 8 2 2 4 6 6 6 19 19 20 4 4 4 11 11 22 5 5 13 9 9 9 25 25 26 1 1 3 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 9 24 24 12 28 28 7 8 18 8 18 18 4 6 6 19 20 21 20 21 21 11 22 23 22 23 23 13 14 14 25 26 27 26 27 27 3 5 5 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 116.5868 122.4909 119.7032 117.8052 128.0135 115.8212 116.1653 109.1952 108.2406 108.7162 111.1504 110.5733 108.9015 124.9782 122.5102 112.5041 110.6055 110.9004 111.3176 106.9144 108.8628 108.0952 111.1818 107.691 107.6697 110.9201 110.923 108.3137 119.3536 119.3452 121.3012 113.1612 113.1781 107.5861 112.4712 104.7906 104.7935 123.0047 109.2556 127.7397 119.3481 121.2508 119.4011 119.3526 124.9004 115.747 119.9975 120.0045 119.998 119.996 120.0813 119.9226 120.0046 119.9971 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 9 9 24 24 7 7 7 24 24 24 12 12 28 28 10 10 28 28 1 1 8 8 18 18 1 1 1 7 7 7 18 18 18 4 4 4 22 22 22 23 23 23 5 5 14 14 5 5 13 13 10 10 29 29 10 10 30 30 13 13 31 31 14 14 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 12 12 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 18 3 5 2 6 2 6 11 22 23 11 22 23 13 14 13 14 1 3 1 3 2 4 2 4 2 4 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 59.9964 -178.8717 -60.7218 0.0116 179.9595 0.0082 179.0289 179.6908 -1.2885 -0.0123 121.6929 -121.7073 -179.7007 -57.9954 58.6044 -179.9933 0.0129 -0.0115 179.9947 -179.9996 -0.0548 0.0187 179.9635 31.4446 -147.6039 -87.9001 93.0514 151.0213 -28.0271 58.3101 -60.1338 179.4742 178.2235 59.7796 -60.6124 -59.7216 -178.1656 61.4425 -64.7073 64.7415 -179.9765 175.4888 -55.0624 60.2196 55.0717 -175.4795 -60.1975 -179.9962 0.0091 -0.0025 -179.9972 179.9971 -0.0262 0.0035 179.9801 0.0008 179.9989 179.9957 -0.0062 -0.0028 179.9882 -179.9815 0.0095 -0.0002 179.9992 -179.9983 0.0012 0.0012 -179.9982 -179.9898 0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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= 9045 NPrTT= 46158 LenC2= 7936 LenP2D= 25647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.24D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00375 0.00471 0.00593 0.00978 0.01311 0.01414 0.01697 0.01823 0.02033 0.02121 0.02157 0.02157 0.02157 0.02158 0.02180 0.02208 0.02222 0.02257 0.03308 0.04111 0.04624 0.04977 0.05283 0.05340 0.05628 0.05659 0.05847 0.05938 0.06608 0.08821 0.09757 0.13438 0.14886 0.15511 0.15856 0.15976 0.15996 0.16000 0.16001 0.16007 0.16015 0.16058 0.16079 0.16161 0.16418 0.18811 0.20193 0.20831 0.21969 0.22004 0.22168 0.23270 0.23753 0.24771 0.25542 0.26125 0.27635 0.29891 0.30354 0.31409 0.33579 0.33811 0.34080 0.34185 0.34242 0.34271 0.34333 0.34467 0.34703 0.34831 0.35229 0.35255 0.35266 0.35429 0.35743 0.36915 0.40346 0.42382 0.42872 0.44799 0.44994 0.46212 0.46467 0.46660 0.47180 0.48461 0.49341 0.50501 0.52796 0.66922 0.89043 0.91257 RFO step: Lambda=-6.46926598D-08. 1 2 0.00121703 0.00000073 0.00000040 0.00000019 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 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 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 2.84986 2.65225 2.39812 2.39074 2.60369 2.78316 1.94671 2.69224 2.60539 1.93315 2.94190 2.87599 2.09178 2.08436 2.08121 2.08557 2.91833 2.09125 2.08526 2.68436 2.68230 2.08577 2.08886 2.08937 2.66314 2.07403 2.66779 2.06288 2.67304 2.07007 2.67131 2.07066 2.06908 2.03633 2.13740 2.05124 2.09278 2.23781 2.04587 1.99939 1.91283 1.85305 1.86239 1.96046 1.91088 1.96046 2.16794 2.12838 1.98677 1.92631 1.92625 1.91300 1.91888 1.90305 1.87552 1.96396 1.89850 1.86607 1.92381 1.92126 1.88789 2.04366 2.14643 2.09309 1.92669 1.94385 1.92410 1.89145 1.89012 1.88618 2.16988 1.88950 2.22380 2.09680 2.09376 2.09262 2.07991 2.08941 2.11386 2.09992 2.08487 2.09840 2.11575 2.07558 2.09186 2.08090 2.10002 2.10226 1.49874 -2.66317 -0.56878 -0.08812 3.05333 -0.01733 3.13911 -3.09496 0.06149 1.83602 -2.31030 -0.27539 -1.37102 0.76585 2.80076 -3.10226 0.04292 0.02221 -3.11580 3.11740 -0.02435 -0.00746 3.13399 1.85241 -1.30366 -0.20293 2.92418 -2.39358 0.73353 0.98444 -1.14019 3.08068 3.07492 0.95030 -1.11202 -1.04494 3.11363 1.05131 -1.05975 1.04226 3.13591 3.10090 -1.08028 1.01337 1.01975 3.12176 -1.06778 -3.13974 0.00371 -0.00162 -3.14135 3.14060 0.00097 0.00268 -3.13695 -0.00031 -3.14119 3.13942 -0.00146 -0.00187 -3.14153 3.13773 -0.00193 0.00114 -3.14131 -3.14118 -0.00043 -0.00003 -3.14077 3.13960 -0.00114 -0.00004 -0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00003 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 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-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00021 -0.00024 -0.00019 0.00026 0.00038 -0.00051 -0.00058 -0.00009 -0.00016 0.00005 -0.00003 0.00005 -0.00038 -0.00046 -0.00039 0.00058 0.00056 0.00043 0.00041 -0.00021 -0.00009 -0.00007 0.00006 0.00004 0.00011 0.00009 0.00016 0.00006 0.00013 0.00048 0.00051 0.00053 0.00043 0.00045 0.00047 0.00042 0.00045 0.00046 -0.00024 -0.00031 -0.00026 -0.00009 -0.00016 -0.00011 -0.00014 -0.00020 -0.00016 0.00001 0.00005 0.00002 0.00007 0.00001 -0.00005 -0.00001 -0.00006 -0.00002 0.00001 -0.00007 -0.00003 0.00000 -0.00001 0.00005 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00004 -0.00002 0.00003 0.00006 0.00006 0.00001 0.00002 0.00002 0.00000 0.00007 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00011 0.00008 0.00001 -0.00010 -0.00003 0.00001 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-0.00004 -0.00001 -0.00014 -0.00004 -0.00001 0.00001 0.00000 0.00010 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00009 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00028 0.00014 0.00011 -0.00006 0.00003 0.00003 0.00006 -0.00004 0.00006 -0.00002 -0.00004 -0.00001 -0.00014 0.00006 0.00008 0.00001 -0.00002 0.00002 -0.00004 0.00007 -0.00004 -0.00014 -0.00001 0.00025 -0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00010 -0.00009 0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00034 -0.00035 -0.00035 0.00046 0.00046 -0.00080 -0.00084 -0.00026 -0.00030 -0.00033 -0.00046 -0.00039 -0.00089 -0.00101 -0.00094 0.00061 0.00067 0.00073 0.00079 0.00030 0.00029 0.00018 0.00017 0.00079 0.00083 0.00081 0.00085 0.00088 0.00092 0.00086 0.00091 0.00096 0.00089 0.00095 0.00100 0.00081 0.00086 0.00091 -0.00064 -0.00067 -0.00071 -0.00052 -0.00055 -0.00059 -0.00043 -0.00047 -0.00050 0.00007 0.00010 0.00002 0.00004 -0.00006 -0.00009 0.00000 -0.00003 -0.00002 -0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00002 0.00005 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 2.84972 2.65220 2.39812 2.39075 2.60369 2.78327 1.94671 2.69225 2.60540 1.93315 2.94193 2.87600 2.09178 2.08435 2.08122 2.08555 2.91824 2.09126 2.08528 2.68436 2.68229 2.08579 2.08887 2.08934 2.66314 2.07403 2.66779 2.06287 2.67304 2.07007 2.67130 2.07066 2.06908 2.03645 2.13712 2.05137 2.09290 2.23776 2.04589 1.99942 1.91289 1.85301 1.86246 1.96044 1.91084 1.96044 2.16780 2.12844 1.98685 1.92632 1.92623 1.91302 1.91885 1.90311 1.87548 1.96381 1.89849 1.86631 1.92379 1.92124 1.88784 2.04368 2.14641 2.09309 1.92678 1.94375 1.92410 1.89142 1.89013 1.88620 2.16984 1.88957 2.22378 2.09680 2.09377 2.09262 2.07992 2.08942 2.11385 2.09992 2.08486 2.09840 2.11574 2.07557 2.09187 2.08090 2.10002 2.10226 1.49840 -2.66353 -0.56913 -0.08765 3.05379 -0.01814 3.13827 -3.09521 0.06119 1.83569 -2.31075 -0.27577 -1.37190 0.76484 2.79982 -3.10165 0.04358 0.02294 -3.11501 3.11769 -0.02406 -0.00728 3.13416 1.85320 -1.30283 -0.20212 2.92503 -2.39270 0.73445 0.98529 -1.13928 3.08164 3.07581 0.95124 -1.11102 -1.04413 3.11449 1.05222 -1.06039 1.04159 3.13520 3.10038 -1.08083 1.01278 1.01931 3.12129 -1.06828 -3.13967 0.00380 -0.00160 -3.14131 3.14053 0.00088 0.00268 -3.13698 -0.00034 -3.14120 3.13938 -0.00149 -0.00188 -3.14151 3.13775 -0.00188 0.00115 -3.14131 -3.14118 -0.00045 -0.00003 -3.14076 3.13958 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.003973 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.053047e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 6 12 7 12 7 9 24 10 12 28 7 8 18 19 20 21 11 22 23 13 14 25 26 27 15 29 16 30 17 31 17 32 33 1.5081 1.4035 1.269 1.2651 1.3778 1.4728 1.0302 1.4247 1.3787 1.023 1.5568 1.5219 1.1069 1.103 1.1013 1.1036 1.5443 1.1066 1.1035 1.4205 1.4194 1.1037 1.1054 1.1056 1.4093 1.0975 1.4117 1.0916 1.4145 1.0954 1.4136 1.0957 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 9 10 10 12 1 1 1 7 7 8 2 2 4 6 6 6 19 19 20 4 4 4 11 11 22 5 5 13 9 9 9 25 25 26 1 1 3 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 9 24 24 12 28 28 7 8 18 8 18 18 4 6 6 19 20 21 20 21 21 11 22 23 22 23 23 13 14 14 25 26 27 26 27 27 3 5 5 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 116.673 122.4639 117.5272 119.9076 128.2173 117.2196 114.5566 109.5969 106.1718 106.7073 112.3263 109.4854 112.326 124.214 121.9469 113.8334 110.3696 110.3658 109.6065 109.9439 109.0365 107.4595 112.5264 108.7761 106.9179 110.226 110.0803 108.1679 117.0932 122.9813 119.9252 110.3909 111.3743 110.2426 108.3724 108.2961 108.0704 124.3252 108.2604 127.4145 120.1377 119.9637 119.8985 119.1702 119.7145 121.1152 120.3166 119.4541 120.2293 121.2233 118.9219 119.8547 119.2268 120.3223 120.4509 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 9 9 24 24 7 7 7 24 24 24 12 12 28 28 10 10 28 28 1 1 8 8 18 18 1 1 1 7 7 7 18 18 18 4 4 4 22 22 22 23 23 23 5 5 14 14 5 5 13 13 10 10 29 29 10 10 30 30 13 13 31 31 14 14 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 12 12 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 18 3 5 2 6 2 6 11 22 23 11 22 23 13 14 13 14 1 3 1 3 2 4 2 4 2 4 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 85.8712 -152.5887 -32.5886 -5.0488 174.943 -0.9931 179.858 -177.3279 3.5232 105.1963 -132.3703 -15.7786 -78.5534 43.88 160.4717 -177.7463 2.4589 1.2727 -178.5221 178.6136 -1.395 -0.4273 179.5641 106.1353 -74.6942 -11.6273 167.5433 -137.1422 42.0283 56.404 -65.3279 176.5101 176.1799 54.448 -63.714 -59.8704 178.3977 60.2356 -60.7193 59.7171 179.6743 177.6683 -61.8953 58.0619 58.4271 178.8635 -61.1793 -179.8939 0.2125 -0.0925 -179.9862 179.9429 0.0555 0.1538 -179.7337 -0.018 -179.9771 179.8757 -0.0834 -0.1074 -179.9963 179.7784 -0.1104 0.0652 -179.9836 -179.9761 -0.0248 -0.0018 -179.9531 179.886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33OO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741380 0.000000 2.286803 3.081745 0.000000 3.559892 2.320763 3.396861 0.000000 2.248294 4.030671 2.340927 5.213032 0.000000 1.417841 2.416241 2.688451 2.419307 3.563198 0.000000 2.397029 1.229168 2.769871 1.386199 4.111729 1.521993 0.000000 2.381536 3.230667 4.181931 3.257362 4.614314 1.520484 2.509645 0.000000 4.806202 2.874262 4.294077 1.444023 6.212083 3.797003 2.481379 4.564112 0.000000 3.624928 5.053852 3.005048 6.226562 1.413401 4.861349 5.236571 6.004477 7.069384 0.000000 4.965336 2.434328 4.489709 2.445208 6.089875 4.267189 2.748782 5.034756 1.519331 6.852403 0.000000 1.375881 3.044291 1.224907 3.871803 1.381378 2.376863 2.869235 3.667414 4.932747 2.512114 4.999960 0.000000 4.633244 6.154423 4.372009 7.513531 2.416278 5.978056 6.435078 6.951529 8.366529 1.385791 8.053108 3.733145 0.000000 4.283131 5.282126 2.849378 6.163683 2.416226 5.272587 5.412992 6.613069 6.830626 1.385851 6.656146 2.945715 2.415894 0.000000 5.937906 7.270675 5.331994 8.585306 3.690843 7.234810 7.589469 8.288836 9.329931 2.400235 8.966837 4.908501 1.394935 2.789650 0.000000 5.668889 6.548714 4.175415 7.432637 3.690773 6.663673 6.744571 8.007034 7.981534 2.400267 7.736578 4.339786 2.789731 1.394848 2.415938 0.000000 6.371199 7.440817 5.252530 8.549936 4.184887 7.528260 7.722571 8.751997 9.159645 2.771486 8.826313 5.151808 2.415966 2.415861 1.394817 1.394803 0.000000 2.052304 3.253787 2.664977 2.513354 3.901697 1.097030 2.166425 2.143835 3.937430 5.085004 4.715713 2.652221 6.267862 5.330044 7.456054 6.686933 7.635822 0.000000 2.633412 4.185891 4.595716 4.189881 4.700203 2.164065 3.464334 1.095121 5.559135 6.090579 6.087788 3.937611 6.922971 6.814962 8.279302 8.189137 8.838115 2.483633 0.000000 2.652479 3.077406 4.622071 3.734214 4.730350 2.168382 2.766727 1.095938 4.865948 6.123753 5.030843 3.964523 6.956227 6.849031 8.314326 8.224780 8.874412 3.063990 1.760324 0.000000 3.343432 3.637772 4.822240 3.081402 5.591305 2.172487 2.778983 1.094475 4.288583 6.952586 4.965572 4.521812 7.967150 7.441383 9.281164 8.833876 9.665350 2.504978 1.781060 1.773151 0.000000 5.533748 3.622888 5.278835 2.059779 7.139448 4.370415 3.176566 4.833395 1.094171 8.074800 2.166277 5.840980 9.358091 7.891050 10.364839 9.062181 10.232436 4.490070 5.833692 5.121349 4.322944 0.000000 5.290697 3.622905 4.317337 2.059594 6.460034 4.360534 3.176490 5.316929 1.094288 7.161669 2.166401 5.179598 8.507153 6.719615 9.360305 7.771461 9.034704 4.280105 6.231914 5.741098 5.071063 1.774015 0.000000 3.803756 3.209143 3.681714 1.015593 5.553585 2.527015 2.085219 3.244299 2.117737 6.590093 3.382907 4.178043 7.890503 6.515853 8.971835 7.790305 8.927855 2.221284 4.019784 3.965711 2.900295 2.442279 2.445475 0.000000 4.639039 2.241393 3.850911 2.788914 5.389231 4.225507 2.772568 5.226269 2.194597 5.998718 1.095048 4.412874 7.185916 5.723956 8.018685 6.739774 7.822513 4.684203 6.214420 5.218382 5.368376 3.096576 2.521789 3.744305 0.000000 4.921801 2.241748 4.929626 2.789366 6.207229 4.236340 2.773040 4.720222 2.194718 7.089876 1.094937 5.192001 8.200167 7.094472 9.199894 8.229551 9.212919 4.882099 5.804506 4.508443 4.648695 2.521830 3.096742 3.742448 1.820600 0.000000 6.052279 3.495901 5.420549 3.370066 7.069427 5.350560 3.837583 6.084567 2.126484 7.730230 1.097966 6.014419 8.920493 7.422797 9.748779 8.400003 9.514710 5.744366 7.147466 6.061703 5.934360 2.470411 2.470368 4.211521 1.737393 1.737340 0.000000 2.316030 4.332811 3.192921 5.674351 1.017130 3.733185 4.456415 4.479387 6.747344 2.069928 6.590907 2.044970 2.552530 3.307401 3.941517 4.467527 4.717672 4.203884 4.428533 4.456044 5.535399 7.600059 7.121195 6.005194 5.973321 6.551269 7.605725 0.000000 4.650598 6.345612 4.906326 7.829478 2.659625 6.058810 6.646493 6.822109 8.765647 2.159432 8.436126 4.040383 1.086505 3.404517 2.148120 3.876193 3.396506 6.443930 6.696008 6.726854 7.886390 9.700912 9.023231 8.201150 7.642109 8.451532 9.352213 2.354714 0.000000 4.076745 4.797026 2.174469 5.377837 2.718740 4.815461 4.811162 6.260863 5.974182 2.191104 5.913171 2.704439 3.421291 1.080335 3.867841 2.102836 3.364243 4.766013 6.563639 6.595989 6.975509 7.040343 5.764778 5.702383 5.007177 6.468162 6.648751 3.722649 4.336001 0.000000 6.786332 8.172640 6.367754 9.582485 4.567620 8.130706 8.533982 9.090559 10.343298 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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 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 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 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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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13224 0.85942 0.94070 0.87771 1.00291 1.20114 1.27128 0.17116 0.37395 0.44182 1.13244 0.85921 0.96994 0.84670 1.13158 1.22946 1.05271 0.38524 0.38281 0.23557 1.13244 0.85924 0.96938 0.84467 1.27470 1.07541 1.06584 0.40654 0.27159 0.35143 1.15912 0.83119 0.82432 0.69019 1.10285 1.01536 1.00918 0.33704 0.19107 0.20162 1.15905 0.83120 0.81935 0.73420 0.97346 1.03956 1.13628 0.12824 0.25251 0.39290 1.17432 0.81398 0.74390 0.56162 0.73158 0.92705 0.93974 0.02574 0.07851 0.11944 1.17448 0.81403 0.79015 0.20818 0.79462 0.87000 0.84625 0.12342 0.06200 0.05076 1.17418 0.81425 0.72692 0.68771 0.90996 0.88383 0.94301 0.18900 0.16154 0.23402 1.17427 0.81429 0.73759 0.58944 0.92020 0.81198 0.92640 0.15768 0.09320 0.12741 1.17434 0.81405 0.77030 0.24974 0.84425 0.90179 0.85885 -0.10172 -0.09870 0.09005 1.17420 0.81431 0.72894 0.67622 0.93869 0.92063 0.86582 0.21723 0.20739 0.12513 1.17440 0.81427 0.79961 0.11710 0.85224 0.83786 0.82203 0.08821 0.09485 0.13157 1.17428 0.81410 0.74697 0.52476 0.91582 0.90857 0.83662 0.08892 0.21832 0.23100 1.17428 0.81407 0.75151 0.52981 0.95857 0.88378 0.81934 0.11200 0.09673 0.21318 1.17438 0.81414 0.75728 0.49916 0.92667 0.89041 0.80613 0.09004 0.04779 0.19899 1.17439 0.81408 0.75629 0.52198 0.91729 0.90416 0.79979 -0.03064 0.17448 0.20890 1.17436 0.81416 0.75417 0.50903 0.93271 0.88936 0.80986 0.13072 0.06796 0.17413 0.51991 0.24918 0.51210 0.25018 0.50962 0.23786 0.51241 0.27183 0.52202 0.26689 0.52085 0.25754 0.50170 0.20159 0.51072 0.23379 0.51198 0.24636 0.51732 0.28173 0.49390 0.18208 0.51973 0.24785 0.51155 0.18101 0.52038 0.24806 0.52067 0.24767 0.52053 0.24800 1.6286 2.0467 2.0818 3.3430 -78.3740 -92.1197 -102.9121 0.3435 12.2312 -3.6157 12.7612 -0.9844 -11.7768 0.3435 12.2312 -3.6157 -2.8180 7.7511 10.3641 -12.2398 -1.9768 19.0317 0.5620 6.9549 2.2018 14.4235 -5510.4556 -1200.5984 -377.3160 43.3158 184.2089 27.3286 -26.1615 24.5609 -5.1595 -1132.0597 -1079.4723 -258.6240 -63.8278 -0.2704 2.0637 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 0 220.13999999999993 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33OO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.391689 0.000000 2.360692 4.581194 0.000000 3.085855 2.339895 2.892895 0.000000 2.254622 5.388181 2.370848 4.445939 0.000000 1.508082 2.474823 2.812175 2.460774 3.654841 0.000000 2.504550 1.269033 3.340780 1.377811 4.421390 1.556786 0.000000 2.422605 2.836857 4.214909 3.778960 4.606618 1.521911 2.557320 0.000000 4.438756 2.888454 4.103857 1.472786 5.596292 3.864796 2.499182 5.045291 0.000000 3.647107 6.656583 3.031017 5.415302 1.424673 4.969988 5.640350 5.996522 6.418980 0.000000 5.585428 3.800302 4.956424 2.509329 6.807876 4.739728 3.481095 5.832625 1.544315 7.574691 0.000000 1.403508 4.347128 1.265124 3.235734 1.378715 2.478795 3.245915 3.678037 4.517733 2.522075 5.615358 0.000000 4.636498 7.666867 4.425256 6.650589 2.427120 6.076779 6.765616 6.926503 7.601219 1.420502 8.845331 3.750107 0.000000 4.409005 7.169650 2.956645 5.519360 2.499209 5.483968 6.038286 6.694345 6.410597 1.419411 7.371538 3.052569 2.458510 0.000000 5.975491 8.952885 5.427009 7.754603 3.727866 7.374115 8.013667 8.286934 8.608133 2.452361 9.793577 4.963088 1.409272 2.836193 0.000000 5.799235 8.532695 4.319037 6.814473 3.769089 6.895578 7.412668 8.094105 7.583326 2.441533 8.494782 4.459180 2.816147 1.411736 2.439616 0.000000 6.473755 9.346216 5.393211 7.834370 4.259701 7.736056 8.304712 8.810662 8.608368 2.836502 9.644756 5.258317 2.449363 2.461749 1.414513 1.413594 0.000000 2.111726 3.262353 2.448913 2.624422 3.846155 1.106920 2.190544 2.195765 4.062731 5.003017 4.668608 2.547523 6.233971 5.273883 7.439258 6.659659 7.631276 0.000000 2.630455 3.922226 4.395917 4.611222 4.519971 2.168273 3.514359 1.102994 5.969264 5.861717 6.749436 3.768533 6.705413 6.614864 8.049535 7.973612 8.618833 2.542938 0.000000 2.705930 2.647218 4.814174 4.101076 4.839156 2.166972 2.764729 1.101331 5.208388 6.263364 6.152475 4.094425 7.050124 7.112470 8.446633 8.497102 9.098769 3.104329 1.805059 0.000000 3.395797 2.904300 4.861086 4.023310 5.594860 2.159040 2.827915 1.103635 5.164457 6.955189 5.692020 4.544397 7.955481 7.534360 9.295211 8.939319 9.742379 2.533994 1.796859 1.777722 0.000000 4.740051 3.755193 4.103882 2.107831 5.459423 4.487778 3.269297 5.786152 1.106640 6.077619 2.188892 4.555630 7.208743 5.968318 8.096490 7.020626 8.020813 4.669561 6.636755 5.916515 6.049468 0.000000 4.673279 2.437169 4.840719 2.081491 6.011228 4.083404 2.553885 5.028163 1.103471 6.942225 2.184656 5.012986 8.018352 7.116804 9.092827 8.312802 9.232558 4.525021 6.040611 4.973383 5.122552 1.789920 0.000000 2.914074 3.231569 2.004950 1.030156 3.902267 2.535888 2.066775 4.019745 2.177908 4.731996 2.995515 2.653686 6.053371 4.670860 7.085491 5.954311 7.052102 2.370897 4.656921 4.511154 4.362882 2.456479 3.002273 0.000000 5.685413 3.513067 5.340150 2.785678 7.199295 4.596151 3.379025 5.464977 2.188824 8.103078 1.103741 5.926885 9.385610 7.991371 10.418549 9.190994 10.339560 4.519178 6.410651 5.812128 5.131295 3.104576 2.519396 3.390066 0.000000 5.726004 4.524959 4.659703 2.793781 6.736111 4.936161 3.935479 6.146844 2.202515 7.368356 1.105379 5.529921 8.701012 6.977462 9.559454 8.033071 9.269574 4.629560 6.949021 6.623368 6.029476 2.560980 3.110844 2.896427 1.791426 0.000000 6.537382 4.538618 5.907395 3.457579 7.668226 5.757325 4.404157 6.814198 2.188358 8.368229 1.105644 6.548626 9.593172 8.131376 10.486385 9.176884 10.305501 5.753392 7.769175 7.038942 6.661947 2.519582 2.535750 3.971323 1.790780 1.789553 0.000000 2.279437 5.395686 3.219183 4.888847 1.022979 3.784093 4.605525 4.447820 6.041110 2.099863 7.338700 2.029689 2.564332 3.393293 3.970215 4.541137 4.784087 4.196248 4.296962 4.493521 5.514797 5.974430 6.290220 4.520843 7.655763 7.391954 8.187898 0.000000 4.590833 7.591017 4.924554 6.904843 2.636707 6.090934 6.819615 6.742169 7.885940 2.186261 9.214975 4.012486 1.097531 3.452807 2.175452 3.913676 3.442496 6.406040 6.482640 6.726807 7.818603 7.570261 8.168398 6.435332 9.685527 9.185398 9.968889 2.324515 0.000000 4.170906 6.674045 2.241922 4.825619 2.747176 4.992878 5.476843 6.309715 5.713889 2.177717 6.526770 2.768660 3.445760 1.091627 3.927792 2.185725 3.454101 4.629819 6.311433 6.838990 7.038058 5.326660 6.524147 3.891515 7.134911 6.043447 7.315333 3.756453 4.352012 0.000000 6.798812 9.770640 6.459457 8.708668 4.595149 8.245598 8.897496 9.060328 9.544551 3.441538 10.780916 5.899631 2.168927 3.931604 1.095435 3.436345 2.181986 8.379292 8.781934 9.140716 10.101519 9.021067 9.964239 8.088851 11.403794 10.589941 11.452427 4.653215 2.495008 5.023183 0.000000 6.526085 9.081723 4.747096 7.177733 4.658510 7.476843 7.920637 8.749363 7.850121 3.430532 8.602734 5.137670 3.911880 2.165610 3.434269 1.095744 2.177391 7.120742 8.662390 9.228752 9.517337 7.244430 8.671503 6.262605 9.341717 8.024570 9.240428 5.508949 5.009411 2.505886 4.345368 0.000000 7.566676 10.404875 6.407778 8.833864 5.354503 8.815298 9.359663 9.900178 9.543982 3.931412 10.538296 6.337703 3.442108 3.452394 2.182548 2.183092 1.094912 8.680189 9.695312 10.193479 10.824762 8.899014 10.189567 8.035677 11.273985 10.119619 11.155264 5.859240 4.347151 4.358580 2.518806 2.513967 0.000000 0.8592186 0.2030475 0.1757575 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= 197 197 197 197 197 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 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 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 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 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 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 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 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 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= 9045 NPrTT= 46158 LenC2= 7874 LenP2D= 25232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.97D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.607986515370 -800.465529359259 0.142457156111 -800.891902160852 -0.426372801593 -800.947824100258 -0.055921939406 -801.027118642386 -0.079294542128 -801.035996544751 -0.008877902365 -801.037531195945 -0.001534651194 -801.037674813884 -0.000143617938 -801.037693513139 -0.000018699255 -801.037785700102 -0.000092186963 -801.037785399699 0.000000300403 -801.037786112478 -0.000000712779 -801.037786170802 -0.000000058324 -801.037786191481 -0.000000020679 -801.037786194153 -0.000000002672 -801.037786194245 -0.000000000092 -801.037786194256 -0.000000000011 -801.037786194 17 7.984102800191e+02 -4.267353451096e+03 1.469895617755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40750619e-01 8.05242402e-01 8.19059078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016981466 0.031733753 -0.016360325 -0.022569172 0.007554094 -0.041294304 0.009217815 -0.038463846 0.027145451 -0.007777128 0.017132101 -0.006246727 0.000181378 0.011838936 -0.005302854 0.019612001 0.004930415 0.010248240 0.015198112 0.002095287 0.044631060 -0.002153516 0.007118987 -0.005919840 0.002203832 -0.002204669 -0.000786380 0.033250957 0.004746549 0.005373121 0.014530968 -0.031655929 -0.009337601 -0.020609307 0.016246918 -0.017024858 -0.012808841 0.011977176 -0.009522617 -0.006094113 -0.029450929 0.014744347 -0.006944233 0.004655912 -0.004181118 -0.003166522 -0.003367550 0.001167394 -0.015131871 -0.008631099 0.001083498 0.000196199 -0.003783912 0.008262585 -0.001622034 0.004604488 0.003989134 0.000016251 -0.001676450 -0.005587690 0.005004735 -0.001538247 0.002983637 0.010854124 -0.004174922 -0.001147349 -0.000201286 -0.009686890 0.004230515 -0.002723844 0.002564167 0.004444649 -0.000708890 0.004872922 -0.002142951 -0.004766171 0.002093577 -0.000380751 0.007203485 -0.009591029 0.002225259 0.004153277 0.004012256 -0.002154461 0.001984779 0.006334594 -0.003118147 0.011021402 0.005104993 -0.000327288 -0.004812854 0.002931806 -0.002813033 0.000540066 -0.005397174 0.003045434 -0.006098137 -0.002926283 0.000073972 0.044631060 0.012694324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.081638034046 -801.081739949767 -0.000101915722 -801.081815451810 -0.000075502043 -801.081802383792 0.000013068018 -801.081816129751 -0.000013745958 -801.081816797866 -0.000000668115 -801.081816836191 -0.000000038325 -801.081816840822 -0.000000004631 -801.081816840944 -0.000000000121 -801.081816841006 -0.000000000063 -801.081816840980 0.000000000026 -801.081816841 11 7.972115816896e+02 -4.195085342800e+03 1.434100560532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.815668 -18.770198 -18.729394 -14.061485 -14.017596 -10.067308 -9.995579 -9.974982 -9.968425 -9.929310 -9.920082 -9.917955 -9.914894 -9.911420 -9.910273 -9.890601 -9.886971 -1.025755 -0.946728 -0.937020 -0.887459 -0.837322 -0.782024 -0.722896 -0.688667 -0.685727 -0.678446 -0.607970 -0.593184 -0.572916 -0.552650 -0.532303 -0.516991 -0.511996 -0.487058 -0.471555 -0.449091 -0.428269 -0.418533 -0.415841 -0.403548 -0.397626 -0.389361 -0.382910 -0.372210 -0.368523 -0.355507 -0.349735 -0.344877 -0.335575 -0.329029 -0.324775 -0.321613 -0.314166 -0.304998 -0.302830 -0.288199 -0.272418 -0.248719 -0.236014 -0.211655 -0.209712 -0.197448 -0.057207 -0.047330 -0.036840 -0.007854 0.050595 0.067401 0.077545 0.091424 0.095731 0.100633 0.102076 0.108672 0.125180 0.127063 0.130704 0.134960 0.148148 0.149821 0.162399 0.165488 0.170297 0.174846 0.178670 0.183681 0.185583 0.188080 0.202705 0.208602 0.213199 0.215717 0.223135 0.248060 0.251946 0.257688 0.263386 0.266786 0.276593 0.278264 0.279887 0.290840 0.294496 0.301655 0.305258 0.311462 0.323300 0.330277 0.338662 0.347325 0.349146 0.359673 0.363294 0.379142 0.384857 0.386975 0.392962 0.397339 0.401977 0.413233 0.424760 0.428644 0.446231 0.453041 0.466426 0.471774 0.473769 0.488704 0.509890 0.526038 0.538854 0.542385 0.568198 0.584367 0.603029 0.614746 0.634020 0.640967 0.654357 0.670649 0.697491 0.719719 0.737550 0.772649 0.785870 0.813538 0.818504 0.827637 0.844290 0.867389 0.882835 0.903076 0.906197 0.920276 0.927716 0.935790 0.946415 0.959794 0.986191 0.997244 1.009608 1.023781 1.042805 1.075201 1.079373 1.090510 1.095492 1.104146 1.116311 1.127235 1.136736 1.171818 1.194968 1.245830 1.269861 1.308274 1.315705 1.365163 1.426915 1.438330 1.480870 1.673623 1.690868 1.766662 22.271729 22.369993 22.430129 22.522076 22.534260 22.548188 22.559442 22.622416 22.626169 22.635225 22.663499 22.760655 31.476735 31.501337 41.517123 41.524398 41.559667 29.115901 29.117444 29.117780 22.044384 22.045223 15.959005 15.957717 15.958760 15.957333 15.959393 15.954899 15.956204 15.955918 15.956191 15.954621 15.955755 15.957408 2.394169 2.623249 2.618145 2.050087 2.104267 1.551057 1.614229 1.645850 1.622048 1.532822 1.629135 1.593978 1.451441 1.580397 1.654387 1.600608 1.532819 1.420613 1.286890 1.369772 1.377174 1.810025 1.666944 1.503284 1.322109 1.123404 1.255318 1.403196 1.627932 1.639832 1.314032 1.407445 1.441796 1.372430 1.504533 1.418274 1.385040 1.572327 1.330824 1.474960 2.355126 2.453955 1.138560 1.899796 1.746515 2.261060 1.861752 1.374899 2.246547 2.083793 1.403724 2.461537 1.537663 1.451367 1.745566 1.305437 1.334525 1.107757 1.195796 1.550981 1.241577 1.448516 1.697006 1.449306 1.288520 1.087990 1.127261 1.497777 1.065544 1.861617 1.176062 1.517364 1.341232 1.423416 1.599819 1.019554 1.150297 1.563540 1.476298 1.291647 1.493265 1.488130 1.438602 1.461687 1.476205 1.695708 1.534173 1.710080 1.647258 1.461419 1.342860 1.695522 1.806393 1.877783 1.884089 1.862989 1.671604 1.854083 1.772268 1.810914 1.877978 2.591016 1.760251 2.079683 2.396894 2.213188 1.959209 2.110954 1.717963 1.690075 2.086497 2.914697 2.656430 2.537463 2.308090 2.283261 2.334141 2.123869 2.443720 2.823335 2.134061 2.218204 2.376269 2.225903 3.009707 2.655047 2.322577 2.564317 2.653926 2.754956 2.796873 2.699996 2.668407 2.863339 2.933878 2.897480 2.925334 2.812156 2.889377 2.867527 2.926488 2.832332 2.945870 2.919659 2.916854 2.918322 2.791942 2.579021 2.543615 2.724222 2.618721 2.646365 2.640664 2.611738 2.652566 2.747205 2.738411 3.146528 2.759366 3.059007 2.819609 3.145303 3.521062 3.354927 3.321928 5.076899 5.126006 5.263363 57.408565 57.397111 57.409096 57.407172 57.408234 57.406085 57.400157 57.391597 57.379858 57.381142 57.395972 57.381248 80.072685 80.073666 105.845361 105.844561 105.845316 7.972115816896D+02 PT7810.600S Sat Sep 2 13:41:37 2017 Mulliken 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85929 0.94871 0.90556 0.99736 1.19630 1.21961 0.21909 0.39783 0.42617 1.13252 0.85920 0.97325 0.85508 1.04623 1.29571 1.03461 0.32245 0.44956 0.29832 1.13248 0.85924 0.96634 0.86761 1.26114 1.07383 1.05876 0.42329 0.33580 0.33763 1.15918 0.83113 0.82653 0.71663 1.08216 0.95581 1.06945 0.34365 0.07026 0.31226 1.15908 0.83119 0.82099 0.73781 0.96551 1.07782 1.09502 0.11213 0.31312 0.34071 1.17449 0.81393 0.74681 0.60012 0.66961 0.92666 0.93773 0.00651 0.09722 0.13967 1.17455 0.81416 0.78941 0.23212 0.80603 0.86802 0.80769 0.11338 0.06404 0.09857 1.17420 0.81432 0.72577 0.70304 0.92381 0.85656 0.94687 0.19137 0.13887 0.22782 1.17430 0.81434 0.73297 0.61759 0.89592 0.82610 0.91464 0.12907 0.09083 0.14851 1.17440 0.81413 0.76704 0.30133 0.83312 0.85847 0.87623 -0.09457 -0.00361 0.00022 1.17426 0.81439 0.72792 0.67194 0.89030 0.91567 0.89753 0.16871 0.20905 0.17967 1.17450 0.81431 0.80009 0.14346 0.84465 0.81365 0.81314 0.08570 0.10874 0.11564 1.17434 0.81413 0.74787 0.54684 0.90440 0.86760 0.85546 0.08607 0.22766 0.21595 1.17435 0.81411 0.75130 0.54798 0.95251 0.83646 0.83863 0.12013 0.14265 0.17636 1.17442 0.81416 0.75738 0.51434 0.92317 0.84089 0.83806 0.09077 0.10017 0.14124 1.17443 0.81413 0.75656 0.53117 0.90679 0.85164 0.84222 -0.04749 0.19106 0.18817 1.17440 0.81419 0.75415 0.52828 0.92722 0.84604 0.83445 0.11970 0.13381 0.12211 0.51111 0.23467 0.50885 0.27189 0.50560 0.24138 0.50607 0.26877 0.51462 0.27081 0.50858 0.24011 0.47784 0.17085 0.50937 0.25562 0.51045 0.28019 0.50912 0.27579 0.48870 0.17529 0.51518 0.25948 0.50758 0.19468 0.51570 0.25499 0.51552 0.25656 0.51539 0.25332 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302308 -0.266930 -0.316139 -0.367068 -0.453368 -0.112762 0.232036 -0.702629 -0.344278 0.473243 -0.649433 0.286122 -0.440318 -0.354460 -0.194600 -0.208658 -0.254358 0.254215 0.219259 0.253014 0.225155 0.214571 0.251313 0.351314 0.235007 0.209353 0.215095 0.336007 0.225343 0.297731 0.229314 0.227925 0.231292 0.00000 -1.17325252e+00 -1.28269270e-01 4.42777797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9821 -0.3260 1.1254 3.2040 -100.4038 -92.1877 -105.6175 -5.8592 12.0839 -0.8921 -1.0008 7.2153 -6.2145 -5.8592 12.0839 -0.8921 -163.4527 -7.4951 14.6703 -4.7080 -34.7027 38.0822 -38.9150 -9.9124 5.0095 36.0482 -6200.6486 -1376.6354 -507.3176 -92.6598 573.7927 -62.2228 91.2277 397.2451 91.4915 -1211.4555 -1226.0573 -296.5782 22.8542 101.1795 -30.9793 0 -801.0818168 4.769E-9 1.494E-5 -0.7440589,5.3643904,-4.6203315,-4.3562067,8.9840615,-0.6632805 C01 [X(C12H16N2O3)] -1.1732525 -0.1282693 0.4427778 @ 0.000032578 -0.000004220 0.000032782 0.000010709 -0.000032106 0.000010322 0.000010985 -0.000009222 0.000006095 -0.000022682 0.000013880 0.000078469 -0.000002361 -0.000002780 -0.000007626 -0.000053834 0.000001521 -0.000013133 0.000006866 -0.000009553 -0.000003595 -0.000001535 0.000002962 0.000004008 0.000033880 0.000023326 -0.000017993 0.000006014 -0.000003525 0.000002946 -0.000027887 0.000015818 -0.000027493 -0.000004420 0.000021422 -0.000022604 -0.000006028 -0.000006065 -0.000002572 -0.000009028 -0.000001722 0.000005734 0.000004905 -0.000001307 0.000000574 -0.000001135 0.000005148 -0.000006858 0.000004332 -0.000002519 -0.000000172 0.000000998 0.000002359 0.000001530 -0.000000107 -0.000002832 -0.000000792 -0.000004678 0.000002280 -0.000000189 0.000000356 -0.000001532 -0.000006790 -0.000000408 0.000000065 -0.000016674 0.000015730 -0.000030048 -0.000025992 -0.000001697 0.000002613 -0.000003395 0.000016421 -0.000002060 0.000011962 -0.000003255 0.000009461 0.000003734 -0.000009047 0.000014689 0.000002037 -0.000001508 -0.000000307 0.000002356 0.000000629 -0.000003046 -0.000001111 0.000001212 0.000001198 -0.000003072 0.000000508 -0.000001907 -0.000001020 0.000001568 -0.000000509 -0.000000216 0.000001920 -0.000001483 -0.000001252 220.13999999999993 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33OO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000152031 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33OO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-455.inp" -scrdir="/scratch/" chk=000152031-Freq.chk nprocshared=8 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 000152031 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000121 0.000028 0.133179 0.030006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.154747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.6913500641 202 472 202 63 63 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 0 220.13999999999993 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33OO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.391689 0.000000 2.360692 4.581195 0.000000 3.085855 2.339896 2.892896 0.000000 2.254622 5.388181 2.370848 4.445939 0.000000 1.508082 2.474823 2.812175 2.460774 3.654841 0.000000 2.504551 1.269033 3.340780 1.377811 4.421391 1.556786 0.000000 2.422605 2.836856 4.214909 3.778960 4.606619 1.521911 2.557320 0.000000 4.438756 2.888455 4.103858 1.472787 5.596292 3.864796 2.499182 5.045291 0.000000 3.647106 6.656583 3.031016 5.415302 1.424673 4.969988 5.640350 5.996522 6.418980 0.000000 5.585429 3.800303 4.956425 2.509330 6.807876 4.739729 3.481095 5.832625 1.544315 7.574692 0.000000 1.403508 4.347128 1.265124 3.235733 1.378716 2.478794 3.245915 3.678037 4.517733 2.522075 5.615358 0.000000 4.636498 7.666867 4.425256 6.650589 2.427120 6.076779 6.765617 6.926503 7.601219 1.420502 8.845332 3.750107 0.000000 4.409004 7.169650 2.956645 5.519360 2.499209 5.483968 6.038286 6.694345 6.410597 1.419411 7.371539 3.052569 2.458510 0.000000 5.975491 8.952885 5.427010 7.754603 3.727866 7.374116 8.013668 8.286935 8.608133 2.452361 9.793578 4.963089 1.409272 2.836194 0.000000 5.799234 8.532695 4.319037 6.814473 3.769088 6.895578 7.412668 8.094105 7.583326 2.441533 8.494782 4.459180 2.816146 1.411736 2.439616 0.000000 6.473755 9.346216 5.393210 7.834370 4.259700 7.736056 8.304712 8.810662 8.608368 2.836502 9.644756 5.258317 2.449362 2.461749 1.414513 1.413594 0.000000 2.111726 3.262353 2.448913 2.624422 3.846155 1.106920 2.190544 2.195765 4.062731 5.003017 4.668609 2.547522 6.233971 5.273883 7.439258 6.659659 7.631276 0.000000 2.630455 3.922226 4.395916 4.611222 4.519972 2.168273 3.514359 1.102995 5.969264 5.861717 6.749436 3.768533 6.705413 6.614864 8.049535 7.973612 8.618833 2.542938 0.000000 2.705930 2.647218 4.814175 4.101076 4.839157 2.166972 2.764730 1.101331 5.208389 6.263364 6.152476 4.094425 7.050125 7.112470 8.446633 8.497102 9.098769 3.104329 1.805059 0.000000 3.395797 2.904299 4.861086 4.023310 5.594860 2.159040 2.827915 1.103635 5.164457 6.955189 5.692020 4.544397 7.955481 7.534360 9.295211 8.939319 9.742379 2.533995 1.796859 1.777722 0.000000 4.740052 3.755194 4.103883 2.107832 5.459423 4.487778 3.269297 5.786152 1.106640 6.077619 2.188893 4.555631 7.208743 5.968318 8.096490 7.020626 8.020813 4.669561 6.636755 5.916515 6.049468 0.000000 4.673279 2.437169 4.840720 2.081491 6.011228 4.083403 2.553884 5.028163 1.103471 6.942225 2.184655 5.012986 8.018351 7.116803 9.092827 8.312801 9.232558 4.525021 6.040611 4.973384 5.122552 1.789920 0.000000 2.914074 3.231569 2.004950 1.030156 3.902267 2.535888 2.066775 4.019745 2.177908 4.731996 2.995515 2.653686 6.053371 4.670859 7.085492 5.954311 7.052102 2.370897 4.656921 4.511154 4.362882 2.456478 3.002273 0.000000 5.685414 3.513068 5.340151 2.785679 7.199295 4.596151 3.379025 5.464977 2.188824 8.103079 1.103742 5.926885 9.385610 7.991372 10.418550 9.190994 10.339560 4.519178 6.410651 5.812128 5.131295 3.104576 2.519396 3.390066 0.000000 5.726004 4.524960 4.659703 2.793781 6.736111 4.936161 3.935478 6.146844 2.202515 7.368356 1.105379 5.529921 8.701012 6.977461 9.559454 8.033071 9.269574 4.629560 6.949022 6.623368 6.029477 2.560979 3.110843 2.896427 1.791426 0.000000 6.537382 4.538619 5.907396 3.457579 7.668226 5.757325 4.404157 6.814198 2.188357 8.368229 1.105644 6.548626 9.593172 8.131375 10.486385 9.176884 10.305500 5.753392 7.769175 7.038942 6.661947 2.519582 2.535750 3.971323 1.790781 1.789553 0.000000 2.279437 5.395686 3.219183 4.888847 1.022979 3.784093 4.605526 4.447820 6.041111 2.099863 7.338700 2.029690 2.564332 3.393294 3.970215 4.541137 4.784087 4.196248 4.296962 4.493521 5.514797 5.974430 6.290220 4.520843 7.655764 7.391954 8.187898 0.000000 4.590833 7.591018 4.924554 6.904843 2.636707 6.090934 6.819616 6.742169 7.885941 2.186261 9.214976 4.012487 1.097531 3.452808 2.175452 3.913676 3.442496 6.406040 6.482640 6.726807 7.818603 7.570262 8.168398 6.435332 9.685528 9.185399 9.968889 2.324515 0.000000 4.170906 6.674045 2.241922 4.825619 2.747176 4.992878 5.476843 6.309715 5.713888 2.177717 6.526770 2.768660 3.445761 1.091626 3.927793 2.185725 3.454101 4.629819 6.311433 6.838991 7.038058 5.326659 6.524147 3.891515 7.134911 6.043447 7.315333 3.756453 4.352013 0.000000 6.798812 9.770640 6.459457 8.708668 4.595148 8.245598 8.897496 9.060328 9.544551 3.441538 10.780916 5.899631 2.168926 3.931604 1.095435 3.436344 2.181986 8.379291 8.781934 9.140716 10.101518 9.021067 9.964239 8.088851 11.403794 10.589941 11.452427 4.653215 2.495007 5.023183 0.000000 6.526085 9.081723 4.747096 7.177733 4.658510 7.476842 7.920637 8.749363 7.850121 3.430531 8.602734 5.137670 3.911880 2.165610 3.434269 1.095744 2.177390 7.120742 8.662390 9.228752 9.517337 7.244430 8.671502 6.262605 9.341717 8.024569 9.240427 5.508949 5.009411 2.505886 4.345368 0.000000 7.566675 10.404874 6.407778 8.833864 5.354502 8.815298 9.359663 9.900178 9.543982 3.931412 10.538296 6.337703 3.442107 3.452394 2.182548 2.183092 1.094912 8.680188 9.695312 10.193479 10.824762 8.899013 10.189566 8.035677 11.273986 10.119619 11.155263 5.859241 4.347151 4.358580 2.518806 2.513967 0.000000 C12H16N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:11,8,9,17,15,16,13,14,6,10,7,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1/rA:33OO1O1NNCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s6;s4;s5;s9;s1s3s5;s10;s10;s13;s14;s15s16;s6;s8;s8;s8;s9;s9;s4;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8592186 0.2030475 0.1757575 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= 9045 NPrTT= 46158 LenC2= 7874 LenP2D= 25232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.97D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.670263708016 -800.385716929500 0.284546778517 -800.873841160495 -0.488124230996 -800.816322725643 0.057518434853 -801.038189503686 -0.221866778043 -801.077888067002 -0.039698563316 -801.081011058627 -0.003122991625 -801.081669756433 -0.000658697806 -801.081738798633 -0.000069042200 -801.081745846833 -0.000007048200 -801.081843657865 -0.000097811032 -801.081843438957 0.000000218908 -801.081843969485 -0.000000530528 -801.081844020244 -0.000000050759 -801.081844058946 -0.000000038702 -801.081844063122 -0.000000004176 -801.081844063284 -0.000000000162 -801.081844063290 -0.000000000005 -801.081844063308 -0.000000000018 -801.081844063 19 7.972113793682e+02 -4.195084738263e+03 1.434100164767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523560. IVT= 144192 IEndB= 144192 NGot= 2818572288 MDV= 2608231341 LenX= 2608231341 LenY= 2608190096 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= 20503 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389174. 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= 20503 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= 8.76D-15 1.00D-09 XBig12= 3.60D+02 8.94D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 9.53D+01 2.20D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 3.76D-01 6.59D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.32D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 2.56D-08 1.87D-05. 7 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 3.42D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 6.87D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.435 -17.350 152.258 -9.351 -19.301 104.458 349.834 -44.421 279.869 -15.360 -74.351 193.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1414.300S Sat Sep 2 13:44:47 2017 -18.81567 -18.77021 -18.72940 -14.06149 -14.01761 -10.06732 -9.99558 -9.97499 -9.96843 -9.92931 -9.92009 -9.91796 -9.91490 -9.91142 -9.91027 -9.89060 -9.88698 -1.02576 -0.94673 -0.93702 -0.88746 -0.83733 -0.78202 -0.72290 -0.68867 -0.68573 -0.67845 -0.60797 -0.59319 -0.57292 -0.55265 -0.53231 -0.51699 -0.51200 -0.48706 -0.47156 -0.44909 -0.42827 -0.41854 -0.41585 -0.40355 -0.39763 -0.38936 -0.38291 -0.37221 -0.36853 -0.35551 -0.34974 -0.34488 -0.33558 -0.32903 -0.32478 -0.32161 -0.31417 -0.30500 -0.30283 -0.28820 -0.27242 -0.24873 -0.23602 -0.21166 -0.20972 -0.19745 -0.05721 -0.04733 -0.03685 -0.00786 0.05059 0.06740 0.07755 0.09142 0.09573 0.10062 0.10207 0.10869 0.12518 0.12706 0.13070 0.13496 0.14814 0.14981 0.16237 0.16546 0.17030 0.17484 0.17866 0.18368 0.18557 0.18809 0.20270 0.20856 0.21320 0.21570 0.22311 0.24802 0.25189 0.25767 0.26339 0.26677 0.27659 0.27823 0.27984 0.29083 0.29448 0.30162 0.30525 0.31141 0.32325 0.33027 0.33864 0.34735 0.34914 0.35964 0.36326 0.37914 0.38484 0.38696 0.39297 0.39734 0.40195 0.41322 0.42478 0.42866 0.44622 0.45305 0.46644 0.47179 0.47376 0.48870 0.50989 0.52606 0.53887 0.54238 0.56820 0.58436 0.60301 0.61474 0.63400 0.64095 0.65436 0.67064 0.69749 0.71972 0.73751 0.77265 0.78586 0.81355 0.81850 0.82759 0.84428 0.86736 0.88283 0.90307 0.90619 0.92026 0.92772 0.93579 0.94641 0.95978 0.98618 0.99724 1.00959 1.02377 1.04281 1.07520 1.07937 1.09047 1.09548 1.10414 1.11631 1.12723 1.13672 1.17182 1.19497 1.24583 1.26986 1.30827 1.31570 1.36514 1.42693 1.43832 1.48084 1.67359 1.69085 1.76662 22.27173 22.36998 22.43013 22.52207 22.53426 22.54818 22.55944 22.62241 22.62617 22.63522 22.66350 22.76065 31.47673 31.50133 41.51712 41.52439 41.55966 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302261 -0.266964 -0.316035 -0.367168 -0.453237 -0.112941 0.232233 -0.702621 -0.344262 0.473203 -0.649475 0.285860 -0.440341 -0.354535 -0.194608 -0.208687 -0.254299 0.254285 0.219268 0.253009 0.225153 0.214557 0.251309 0.351340 0.235022 0.209365 0.215104 0.336015 0.225353 0.297815 0.229324 0.227949 0.231272 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 O O O N N C C C C C C C C C C C C -0.302261 -0.266964 -0.316035 -0.015828 -0.117223 0.141344 0.232233 -0.005191 0.121604 0.473203 0.010015 0.285860 -0.214988 -0.056720 0.034716 0.019262 -0.023027 0.00000 -1.22183210e+00 1.49256851e-01 -2.71890233e-01 2.21435438e+02 -1.73496775e+01 1.52258258e+02 -9.35107947e+00 -1.93013463e+01 1.04458315e+02 -7.1898 -0.0004 -0.0002 0.0005 2.8457 3.9255 24.1033 28.1646 38.6402 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 23.6172 28.0439 38.5928 56.3001 77.4626 90.7334 109.3343 121.7425 168.3123 189.1119 207.1158 225.9105 250.4549 263.0399 287.2685 327.2320 347.4352 373.9530 408.0686 420.0556 489.7770 508.2485 569.5838 612.8691 626.5549 651.4277 694.1603 697.5801 703.2759 731.0340 760.9376 767.1518 775.8061 798.8132 842.6992 862.4353 871.2962 895.7471 915.5546 973.5713 982.1868 988.6129 997.0511 1012.0995 1029.6963 1059.6320 1074.1794 1091.3794 1093.2503 1150.8177 1162.5541 1173.3553 1175.7016 1190.8398 1230.3918 1256.1795 1291.2663 1311.0642 1327.0889 1329.1709 1355.8305 1384.2215 1387.0796 1397.4680 1435.5147 1456.5714 1464.0402 1464.8050 1469.1642 1481.4910 1486.0160 1518.6384 1527.1865 1602.6914 1614.5366 1623.3728 1649.1209 2983.6264 3000.7715 3008.2231 3019.2450 3067.5962 3084.3696 3098.3514 3105.6540 3116.0410 3123.1029 3134.0791 3146.6209 3167.0423 3191.9274 3409.9385 3536.8276 2.8797 3.9743 4.2812 6.6650 4.4010 4.3294 4.4246 5.5814 2.2176 1.1087 2.5409 2.2670 3.7978 3.1888 3.6289 3.8545 7.2706 4.6211 2.9158 3.8979 3.2617 2.8748 6.0070 6.2849 3.9392 1.5309 2.7872 2.6600 4.5576 3.9802 1.2765 1.6414 1.4735 3.2081 1.2625 3.6290 2.4023 2.4681 1.4267 1.3586 6.6865 6.9592 1.3062 1.8563 2.1079 3.2513 1.7879 1.5626 1.9419 1.9138 2.5358 1.1808 2.2641 1.1228 2.0782 2.1341 1.1346 1.2545 1.5585 1.4910 1.3017 1.2134 7.8004 1.2469 2.3591 1.0439 1.0752 1.0497 1.0493 1.0613 2.2703 1.9892 1.8763 5.0831 6.4007 7.3366 6.3704 1.0353 1.0637 1.0374 1.0837 1.0996 1.0985 1.1022 1.0994 1.0885 1.1006 1.0870 1.0935 1.0997 1.0951 1.0809 1.0760 0.0009 0.0018 0.0038 0.0124 0.0156 0.0210 0.0312 0.0487 0.0370 0.0234 0.0642 0.0682 0.1404 0.1300 0.1764 0.2432 0.5171 0.3807 0.2861 0.4052 0.4610 0.4375 1.1482 1.3909 0.9111 0.3828 0.7913 0.7626 1.3281 1.2532 0.4355 0.5691 0.5225 1.2061 0.5282 1.5903 1.0745 1.1668 0.7046 0.7587 3.8004 4.0074 0.7651 1.1204 1.3168 2.1509 1.2155 1.0966 1.3675 1.4933 2.0192 0.9578 1.8439 0.9382 1.8536 1.9841 1.1146 1.2704 1.6171 1.5519 1.4099 1.3698 8.8424 1.4347 2.8642 1.3049 1.3579 1.3271 1.3344 1.3724 2.9538 2.7030 2.5784 7.6927 9.8305 11.3915 10.2076 5.4301 5.6435 5.5311 5.8206 6.0963 6.1574 6.2343 6.2476 6.2272 6.3248 6.2907 6.3791 6.4988 6.5738 7.4051 7.9302 0.0951 0.5928 0.9944 8.1768 0.3524 1.1138 2.6038 6.7879 3.5973 0.0680 2.9296 11.0404 4.5870 5.1987 3.0005 16.0956 5.4815 5.4684 0.0190 11.0811 3.6438 25.4655 3.8166 0.7611 5.3212 14.6657 10.6903 66.7701 32.1767 16.2128 123.1545 116.2634 13.9816 41.5237 0.5267 1.4758 0.3971 7.0309 13.9686 0.0783 102.1064 101.3499 1.9810 70.3285 3.9496 0.0876 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