Gaussian 09 GINC-KIMIK2031 CBGUSER 000122873 EM64L-G09RevD.01 27-Aug-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 249.07646099999988 0 1 AuxInfo=1/0/N:16,14,11,12,13,10,17,15,9,8,7,6,4,5,2,3,1/CRV:1.3,2.3,7.3,8.3,10.2,12.1,14.1,17.4/rA:29P4OOOO1O1NN2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s2;s7s10;s3s10;s1s2;s7;s6s7s8;s14;s8s9s16;s10;s11;s11;s12;s12;s13;s13;s14;s4;s16;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4603.inp" -scrdir="/scratch/" chk=000122873.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122873 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 31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 4 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 3 4 5 13 10 13 12 26 15 11 14 15 15 17 17 28 29 11 12 18 19 20 21 22 23 24 16 25 17 27 1.6183 1.6175 1.4998 1.7755 1.4334 1.4253 1.4234 0.9808 1.2324 1.4567 1.3767 1.4072 1.3845 1.3072 1.3757 1.0143 1.0147 1.5218 1.5259 1.0979 1.0969 1.0971 1.0942 1.0952 1.0933 1.0948 1.3316 1.0843 1.4861 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 10 1 1 11 11 14 15 17 17 28 2 2 2 11 11 12 7 7 7 10 10 19 3 3 3 10 10 21 1 1 1 2 2 23 7 7 16 6 6 7 14 14 17 8 8 9 1 1 1 1 1 1 2 3 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 13 5 13 13 13 12 26 14 15 15 17 28 29 29 11 12 18 12 18 18 10 19 20 19 20 20 10 21 22 21 22 22 2 23 24 23 24 24 16 25 25 7 8 8 17 27 27 9 16 16 104.1046 114.8685 103.2738 114.4519 104.1681 114.586 112.5126 117.4484 118.9149 117.9558 121.3152 120.729 121.0784 120.8821 122.0117 117.1062 107.5969 109.6299 108.5209 110.8594 109.9425 110.2224 111.0942 109.7047 107.8448 111.2735 109.6626 107.1208 109.5318 107.9417 108.2305 110.9924 111.5543 108.48 107.4803 110.7113 112.2164 108.2882 109.9586 108.1213 122.0142 117.1319 120.8534 121.6406 120.1942 118.1652 116.3604 123.1237 120.5159 120.1504 121.6528 118.1969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 13 3 5 13 3 3 3 4 4 4 5 5 5 13 13 13 10 10 10 1 1 1 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 15 15 28 28 29 29 2 2 2 12 12 12 18 18 18 2 2 2 11 11 11 18 18 18 7 7 25 25 14 14 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 3 3 3 4 4 4 13 13 13 13 13 13 13 13 13 10 10 10 13 13 13 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 26 26 26 2 23 24 2 23 24 2 23 24 11 12 18 1 23 24 10 21 22 10 19 20 10 19 20 16 25 16 25 6 8 6 8 6 7 9 16 8 16 8 16 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 17 27 17 27 8 9 8 9 -61.2417 172.8222 47.3354 -74.49 51.7087 177.5952 -48.2251 -166.3106 72.7849 60.3044 -57.7812 -178.6856 -173.8938 68.0207 -52.8838 167.7079 -71.6464 48.7863 64.1398 -176.2178 -58.2792 -55.1897 -176.1478 66.6307 -89.9891 33.4617 149.8083 89.9436 -146.6055 -30.259 179.9599 0.2018 0.0267 -179.7314 -0.0363 179.9863 179.8946 -0.0828 -179.914 0.0638 179.9945 0.0081 -0.0037 179.9831 -179.9814 0.0054 -59.1121 178.3399 60.0067 -178.9804 58.4715 -59.8616 58.8948 -63.6532 178.0136 62.3307 -178.5774 -57.4728 -179.0234 -59.9314 61.1732 -57.0621 62.0298 -176.8656 0.0442 -179.8794 179.7933 -0.1302 -0.0635 179.9499 179.8622 -0.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7514 LenP2D= 24491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.83D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00335 0.00557 0.00989 0.01163 0.01424 0.01639 0.01832 0.01997 0.02013 0.02034 0.02200 0.02424 0.02554 0.03754 0.04184 0.04539 0.04654 0.04838 0.05515 0.05605 0.05940 0.06458 0.06912 0.07107 0.08042 0.08905 0.09671 0.10626 0.11307 0.11673 0.12026 0.12822 0.12991 0.14043 0.14939 0.15843 0.15997 0.16013 0.16095 0.16565 0.17707 0.19606 0.21614 0.22191 0.22535 0.23188 0.24308 0.25070 0.25102 0.25490 0.26263 0.29649 0.30413 0.31817 0.33251 0.33959 0.34067 0.34264 0.34335 0.34364 0.34482 0.34575 0.35518 0.35803 0.37606 0.38475 0.40867 0.41730 0.43360 0.45213 0.45277 0.46303 0.47327 0.49934 0.50037 0.51288 0.57999 0.62837 0.70551 0.90585 RFO step: Lambda=-1.72027322D-07. 1 2 3 0.00247592 0.00000351 0.00000000 0.00000254 0.00000034 0.00000034 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 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 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 3.32203 3.28169 3.00040 3.58976 2.80503 2.74235 2.81275 1.87341 2.38169 2.78917 2.60031 2.79262 2.61966 2.54931 2.60106 1.92578 1.92015 2.90275 2.90646 2.10525 2.09199 2.08812 2.08470 2.09163 2.07785 2.09561 2.61043 2.07016 2.73902 2.06267 1.82373 1.94677 1.75542 2.02931 1.76790 2.10189 1.98487 2.02382 1.99352 2.11753 2.05396 2.11169 2.11708 2.05263 2.13237 2.09817 1.85338 1.91376 1.90149 1.94870 1.94947 1.89619 1.97604 1.92058 1.84020 1.90646 1.91836 1.90023 1.92951 1.82007 1.91812 1.95389 1.91893 1.92123 1.96447 1.90688 1.83691 1.86346 1.96146 1.93131 2.12295 2.04034 2.11984 2.06801 2.18397 2.03119 2.03081 2.11089 2.14148 2.03446 2.15049 2.09823 -1.07824 2.99873 0.74940 -1.60233 0.55143 2.86257 -0.71377 -2.78068 1.42819 1.15846 -0.90846 -2.98277 -2.85844 1.35783 -0.71649 2.95495 -1.22033 0.85281 1.00178 3.09401 -1.06857 -1.03281 -3.13574 1.08859 -1.11540 1.02348 3.06998 2.02976 -2.11454 -0.06804 3.10753 -0.04529 -0.03775 3.09262 0.07208 -3.07588 -3.06596 0.06927 3.08785 -0.04689 3.13982 -0.00567 0.00101 -3.13682 -3.13481 0.01055 -1.11300 3.02348 0.93967 3.08498 0.93827 -1.14554 0.95779 -1.18892 3.01046 1.19088 -3.07130 -0.93005 -3.04316 -1.02215 1.11910 -0.88554 1.13547 -3.00647 -0.01552 3.13064 3.13781 0.00078 0.03910 -3.10651 -3.10714 0.03043 0.00012 0.00003 -0.00012 0.00001 0.00004 -0.00006 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00003 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 0.00032 -0.00049 0.00034 -0.00010 -0.00055 0.00001 0.00007 0.00000 -0.00024 -0.00004 0.00027 -0.00021 -0.00005 -0.00009 0.00000 0.00002 -0.00011 0.00008 0.00006 0.00005 -0.00003 0.00001 0.00005 0.00004 0.00005 -0.00002 0.00003 0.00003 0.00000 -0.00044 0.00051 -0.00055 -0.00036 0.00031 0.00038 0.00012 -0.00086 -0.00070 -0.00008 0.00015 -0.00007 0.00017 0.00011 0.00006 -0.00017 0.00007 -0.00003 -0.00006 0.00019 -0.00010 -0.00007 0.00004 0.00011 -0.00007 0.00006 0.00000 -0.00015 -0.00004 0.00002 0.00004 0.00003 0.00004 -0.00009 -0.00007 -0.00008 -0.00030 0.00035 0.00023 -0.00015 0.00006 0.00005 -0.00011 0.00000 0.00010 -0.00010 -0.00001 0.00004 -0.00003 0.00008 -0.00008 0.00000 0.00188 0.00231 0.00193 -0.00198 -0.00188 -0.00137 -0.00155 -0.00189 -0.00151 -0.00207 -0.00241 -0.00203 -0.00199 -0.00233 -0.00195 0.00028 0.00053 0.00039 0.00048 0.00057 0.00076 -0.00161 -0.00163 -0.00155 -0.00196 -0.00178 -0.00194 -0.00163 -0.00144 -0.00160 0.00008 0.00006 -0.00027 -0.00029 0.00040 0.00030 0.00074 0.00064 -0.00071 -0.00060 0.00010 0.00020 0.00009 -0.00001 0.00040 0.00029 -0.00072 -0.00093 -0.00079 -0.00083 -0.00105 -0.00090 -0.00080 -0.00102 -0.00087 0.00022 0.00023 0.00016 0.00040 0.00041 0.00034 0.00035 0.00036 0.00030 -0.00015 -0.00014 -0.00013 -0.00012 0.00020 0.00031 0.00019 0.00030 0.00011 0.00002 0.00008 0.00000 0.00012 0.00003 0.00002 -0.00003 -0.00008 0.00011 0.00008 -0.00005 0.00010 -0.00004 0.00008 0.00000 -0.00002 0.00006 0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00005 -0.00002 0.00004 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00005 -0.00035 0.00013 0.00001 0.00011 -0.00002 -0.00020 0.00025 0.00009 -0.00011 0.00002 -0.00004 -0.00002 -0.00005 0.00007 -0.00004 0.00003 -0.00003 0.00007 -0.00006 0.00003 -0.00008 -0.00008 0.00028 -0.00014 -0.00011 0.00015 -0.00011 0.00010 0.00003 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0.00002 0.00008 0.00000 0.00001 0.00006 0.00000 -0.00045 0.00057 -0.00090 -0.00023 0.00032 0.00048 0.00010 -0.00106 -0.00045 0.00001 0.00005 -0.00006 0.00013 0.00009 0.00001 -0.00010 0.00003 0.00000 -0.00009 0.00026 -0.00016 -0.00004 -0.00004 0.00004 0.00021 -0.00008 -0.00011 0.00000 -0.00015 0.00012 0.00008 -0.00001 -0.00004 0.00001 -0.00011 0.00011 -0.00030 0.00035 0.00017 -0.00023 0.00002 -0.00006 0.00004 -0.00018 0.00026 -0.00008 -0.00001 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00312 0.00336 0.00306 -0.00188 -0.00164 -0.00089 -0.00246 -0.00290 -0.00253 -0.00309 -0.00353 -0.00316 -0.00275 -0.00319 -0.00282 0.00054 0.00087 0.00076 0.00079 0.00109 0.00114 -0.00240 -0.00239 -0.00250 -0.00238 -0.00249 -0.00236 -0.00207 -0.00218 -0.00205 -0.00003 0.00001 -0.00035 -0.00031 0.00041 0.00032 0.00072 0.00062 -0.00060 -0.00049 0.00011 0.00010 0.00000 0.00002 0.00039 0.00040 -0.00072 -0.00068 -0.00057 -0.00089 -0.00084 -0.00073 -0.00090 -0.00086 -0.00074 0.00012 0.00017 0.00015 0.00031 0.00036 0.00034 0.00025 0.00031 0.00029 -0.00006 -0.00011 -0.00010 -0.00016 0.00020 0.00019 0.00025 0.00024 3.32284 3.28203 2.99999 3.59010 2.80506 2.74183 2.81277 1.87345 2.38161 2.78904 2.60034 2.79284 2.61955 2.54922 2.60104 1.92578 1.92015 2.90270 2.90657 2.10527 2.09201 2.08813 2.08471 2.09163 2.07786 2.09569 2.61043 2.07017 2.73907 2.06267 1.82328 1.94734 1.75451 2.02908 1.76822 2.10238 1.98497 2.02277 1.99306 2.11754 2.05401 2.11163 2.11721 2.05272 2.13238 2.09807 1.85341 1.91376 1.90140 1.94897 1.94931 1.89615 1.97600 1.92062 1.84040 1.90638 1.91825 1.90023 1.92936 1.82019 1.91820 1.95388 1.91889 1.92125 1.96436 1.90699 1.83661 1.86381 1.96163 1.93108 2.12297 2.04028 2.11988 2.06783 2.18423 2.03111 2.03081 2.11089 2.14148 2.03453 2.15045 2.09820 -1.07512 3.00209 0.75246 -1.60421 0.54979 2.86168 -0.71623 -2.78359 1.42566 1.15536 -0.91199 -2.98593 -2.86120 1.35463 -0.71930 2.95549 -1.21946 0.85358 1.00257 3.09509 -1.06743 -1.03521 -3.13813 1.08609 -1.11778 1.02099 3.06763 2.02769 -2.11672 -0.07009 3.10749 -0.04527 -0.03810 3.09231 0.07249 -3.07557 -3.06524 0.06989 3.08725 -0.04739 3.13993 -0.00556 0.00101 -3.13680 -3.13442 0.01095 -1.11372 3.02279 0.93910 3.08409 0.93743 -1.14626 0.95689 -1.18978 3.00971 1.19099 -3.07113 -0.92990 -3.04285 -1.02179 1.11944 -0.88529 1.13577 -3.00618 -0.01557 3.13053 3.13770 0.00062 0.03930 -3.10633 -3.10689 0.03067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000020 0.008408 0.002476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.677276e-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 1 1 1 1 2 2 3 4 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 3 4 5 13 10 13 12 26 15 11 14 15 15 17 17 28 29 11 12 18 19 20 21 22 23 24 16 25 17 27 1.7579 1.7366 1.5877 1.8996 1.4844 1.4512 1.4884 0.9914 1.2603 1.476 1.376 1.4778 1.3863 1.349 1.3764 1.0191 1.0161 1.5361 1.538 1.114 1.107 1.105 1.1032 1.1068 1.0996 1.109 1.3814 1.0955 1.4494 1.0915 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 10 1 1 11 11 14 15 17 17 28 2 2 2 11 11 12 7 7 7 10 10 19 3 3 3 10 10 21 1 1 1 2 2 23 7 7 16 6 6 7 14 14 17 8 8 9 1 1 1 1 1 1 2 3 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 13 5 13 13 13 12 26 14 15 15 17 28 29 29 11 12 18 12 18 18 10 19 20 19 20 20 10 21 22 21 22 22 2 23 24 23 24 24 16 25 25 7 8 8 17 27 27 9 16 16 104.4918 111.5417 100.578 116.2707 101.2934 120.4297 113.7248 115.9566 114.22 121.3253 117.6834 120.991 121.2998 117.6071 122.1758 120.2163 106.191 109.6505 108.9476 111.6524 111.6963 108.6438 113.2186 110.0414 105.4355 109.2323 109.9141 108.875 110.553 104.2821 109.9005 111.9496 109.9466 110.0785 112.5559 109.256 105.2474 106.7686 112.3833 110.6557 121.6361 116.9027 121.4579 118.4882 125.1322 116.3785 116.357 120.9448 122.6976 116.566 123.214 120.2196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 13 3 5 13 3 3 3 4 4 4 5 5 5 13 13 13 10 10 10 1 1 1 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 15 15 28 28 29 29 2 2 2 12 12 12 18 18 18 2 2 2 11 11 11 18 18 18 7 7 25 25 14 14 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 3 3 3 4 4 4 13 13 13 13 13 13 13 13 13 10 10 10 13 13 13 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 12 12 12 26 26 26 2 23 24 2 23 24 2 23 24 11 12 18 1 23 24 10 21 22 10 19 20 10 19 20 16 25 16 25 6 8 6 8 6 7 9 16 8 16 8 16 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 17 27 17 27 8 9 8 -61.7785 171.8144 42.9377 -91.8069 31.5948 164.0134 -40.8959 -159.3215 81.829 66.3748 -52.0508 -170.9003 -163.7767 77.7978 -41.0518 169.306 -69.92 48.8624 57.3976 177.2734 -61.2244 -59.1754 -179.6647 62.3719 -63.9077 58.6412 175.8971 116.2967 -121.1543 -3.8984 178.0482 -2.5947 -2.163 177.1941 4.1299 -176.2351 -175.6664 3.9686 176.921 -2.6868 179.8982 -0.3246 0.0579 -179.7264 -179.6114 0.6044 -63.7701 173.2325 53.8391 176.7563 53.7589 -65.6345 54.8772 -68.1202 172.4865 68.2321 -175.9725 -53.2879 -174.3603 -58.5649 64.1197 -50.7378 65.0576 -172.2578 -0.889 179.3725 179.7831 0.0446 2.2405 -177.9902 -178.026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.07646099999988 AuxInfo=1/0/N:16,14,11,12,13,10,17,15,9,8,7,6,4,5,2,3,1/CRV:1.3,2.3,7.3,8.3,10.2,12.1,14.1,17.4/rA:29P4OOOO1O1NN2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s2;s7s10;s3s10;s1s2;s7;s6s7s8;s14;s8s9s16;s10;s11;s11;s12;s12;s13;s13;s14;s4;s16;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.589244 0.000000 1.618317 2.847381 0.000000 1.617458 2.992117 2.551643 0.000000 1.499766 3.923100 2.628615 2.621773 0.000000 5.359086 2.895410 5.508197 5.170228 6.716596 0.000000 5.245959 2.820508 4.865603 5.631675 6.555529 2.306207 0.000000 6.734083 4.173045 6.809043 6.967387 7.932396 2.269814 2.395108 0.000000 8.545034 6.109059 8.567336 9.030025 9.580913 4.595266 4.101587 2.325458 0.000000 2.992100 1.433440 2.409771 3.613750 4.324580 3.468407 2.456384 4.499142 6.268597 0.000000 4.418357 2.385307 3.755986 4.718150 5.812592 2.817636 1.456748 3.743974 5.558120 1.521828 0.000000 2.601679 2.419273 1.423426 3.044865 3.911233 4.567554 3.802794 5.921387 7.761449 1.525937 2.509625 0.000000 1.775470 1.425339 2.662833 2.678487 2.759954 4.128516 4.050673 5.180482 6.893287 2.377166 3.677033 2.969307 0.000000 6.057382 3.826926 5.545388 6.700423 7.228213 3.547763 1.376707 2.764463 3.636678 3.242806 2.428533 4.579768 4.826681 0.000000 5.640021 3.051915 5.613542 5.780506 6.948430 1.232391 1.407221 1.384544 3.605856 3.307996 2.496659 4.641235 4.260386 2.419805 0.000000 7.060246 4.751911 6.717297 7.722740 8.151836 4.035171 2.369015 2.440468 2.456209 4.422143 3.672140 5.837102 5.638346 1.331615 2.802851 0.000000 7.345225 4.864497 7.278512 7.807328 8.463046 3.456990 2.726238 1.307173 1.375714 4.938924 4.182933 6.414072 5.768534 2.395601 2.343966 1.486068 0.000000 3.274385 2.063944 2.651187 4.285343 4.348209 4.153981 2.705963 4.689008 6.120760 1.097871 2.158936 2.166098 2.535829 3.030955 3.718085 4.134655 4.863381 0.000000 5.049094 3.352797 4.069147 5.429294 6.386229 3.783236 2.098299 4.450080 6.005470 2.174964 1.096904 2.760592 4.523759 2.561367 3.335882 3.868911 4.663181 2.537168 0.000000 4.609289 2.631654 4.059819 4.521512 6.087421 2.467547 2.074943 3.948415 5.998508 2.154835 1.097146 2.747246 4.018686 3.272685 2.596036 4.400163 4.643914 3.065305 1.765077 0.000000 3.523037 3.373682 2.045246 4.028260 4.668045 5.250353 4.123394 6.425249 8.121298 2.173040 2.767828 1.094212 3.947280 4.680981 5.174659 5.993304 6.770313 2.529013 2.566496 3.109776 0.000000 2.875686 2.681193 2.049617 2.689900 4.265569 4.408822 4.129256 6.103361 8.132609 2.180783 2.786531 1.095176 3.378895 5.123998 4.746227 6.367699 6.773764 3.085489 3.130855 2.571898 1.776627 0.000000 2.391785 2.050592 3.616129 2.887674 3.102297 4.180007 4.591727 5.248984 6.966886 3.308194 4.421200 3.935058 1.093312 5.434649 4.473409 6.079879 5.956126 3.533374 5.372372 4.619864 4.962976 4.155095 0.000000 2.412605 2.072525 3.020226 3.653547 3.022280 4.633620 4.115857 5.226641 6.629278 2.625263 3.931740 3.402974 1.094763 4.588999 4.483224 5.301338 5.579102 2.300886 4.661453 4.523217 4.199896 4.070065 1.771551 0.000000 6.077375 4.169410 5.319114 6.854283 7.187520 4.407521 2.105391 3.847847 4.550433 3.248868 2.574306 4.377799 5.070003 1.084335 3.382095 2.104754 3.407135 2.846199 2.302744 3.554060 4.248464 5.057216 5.839163 4.742640 0.000000 2.261057 3.921056 2.942867 0.980844 2.916511 6.003524 6.466216 7.880902 9.972902 4.379517 5.439925 3.533478 3.610552 7.536785 6.657198 8.608953 8.731405 5.053139 6.049103 5.173587 4.376983 3.056491 3.820814 4.527638 7.624927 0.000000 7.834395 5.665232 7.419808 8.620568 8.836005 5.116113 3.366723 3.403866 2.700011 5.232474 4.553936 6.599002 6.439287 2.125505 3.883724 1.081777 2.238580 4.781661 4.580822 5.355150 6.645968 7.220501 6.915903 5.966498 2.478971 9.499509 0.000000 8.963604 6.513769 9.125434 9.331372 9.993658 4.738290 4.717584 2.566065 1.014290 6.851912 6.159485 8.339110 7.274310 4.473188 3.947343 3.391969 2.086573 6.798301 6.707170 6.470499 8.785775 8.621729 7.205015 7.093044 5.448760 10.277806 3.713094 0.000000 9.157059 6.797999 9.097037 9.762930 10.135617 5.504890 4.704478 3.250992 1.014741 6.828253 6.137639 8.315820 7.521256 3.967613 4.437488 2.654095 2.098166 6.547613 6.457484 6.684975 8.586998 8.776652 7.660738 7.138458 4.720443 10.705778 2.471042 1.731015 0.000000 1.1025202 0.2009698 0.1963381 -18.71263 -14.06307 -14.02996 -13.98014 -10.00877 -9.99937 -9.98243 -9.97684 -9.97004 -9.96674 -9.96158 -9.92262 -6.47581 -4.69228 -4.69186 -4.68876 -1.03682 -0.99121 -0.97271 -0.97023 -0.90665 -0.90386 -0.88550 -0.81753 -0.76317 -0.72984 -0.67814 -0.66552 -0.61813 -0.61685 -0.58665 -0.56925 -0.52864 -0.51678 -0.49787 -0.49236 -0.48290 -0.47417 -0.46034 -0.44780 -0.43696 -0.42327 -0.40763 -0.40372 -0.39481 -0.38196 -0.37320 -0.36425 -0.34205 -0.33927 -0.33463 -0.32996 -0.31234 -0.30623 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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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74219 1.22738 0.95277 1.02770 1.03214 0.17354 1.83658 1.82954 1.83145 0.16280 0.16585 0.16517 0.65233 0.55798 0.57969 0.24490 0.29837 0.19010 1.13234 0.85934 0.94367 0.91372 1.22208 1.01053 1.20457 0.38549 0.18875 0.34561 1.13220 0.85954 0.92134 0.93445 1.16051 1.10985 1.22313 0.39753 0.31944 0.43002 1.13216 0.85968 0.92064 0.94519 1.12809 1.26875 1.11568 0.38980 0.54001 0.38457 1.13256 0.85914 0.95740 0.98886 1.11975 1.16247 1.10349 0.41100 0.46090 0.40796 1.13246 0.85921 0.97210 0.84274 1.18554 1.17346 1.04299 0.34753 0.35685 0.29991 1.15914 0.83105 0.82959 0.66796 1.01833 1.02295 1.07346 0.18834 0.11129 0.23910 1.15958 0.83046 0.87865 0.68882 0.93533 1.10839 0.94965 0.02555 0.31039 0.11310 1.15907 0.83132 0.82054 0.73921 1.02065 1.03401 1.09942 0.26876 0.27882 0.37161 1.17436 0.81402 0.74785 0.50088 0.90874 0.72955 0.94951 0.03377 -0.04576 0.14818 1.17422 0.81416 0.73078 0.67540 0.79842 0.92855 0.94915 0.03700 0.21034 0.18336 1.17431 0.81410 0.74500 0.60412 0.77968 0.96597 0.88318 0.04784 0.20101 0.12063 1.17416 0.81407 0.73322 0.74695 0.84624 0.98328 0.87747 0.07902 0.24473 0.14659 1.17435 0.81416 0.76953 0.39070 0.90465 0.90666 0.81177 0.05310 0.13132 0.11459 1.17437 0.81434 0.79062 0.18346 0.86903 0.83552 0.84376 0.11401 0.21917 0.12140 1.17422 0.81421 0.74136 0.51455 0.90974 0.87985 0.88806 0.12772 0.09469 0.22389 1.17445 0.81421 0.78147 0.28010 0.83393 0.88279 0.82701 0.01443 0.15353 0.09487 0.52083 0.24522 0.51572 0.25314 0.50603 0.20835 0.51713 0.25206 0.51446 0.24355 0.50739 0.18356 0.50910 0.23451 0.51979 0.22962 0.46526 0.12256 0.51575 0.25117 0.48850 0.17568 0.49562 0.18932 4.9511 -5.9369 -1.8400 7.9465 -100.6024 -103.8608 -109.1859 -1.4386 -33.2986 -7.5103 3.9473 0.6889 -4.6362 -1.4386 -33.2986 -7.5103 317.3107 -18.5396 13.5395 37.0288 8.9814 43.0394 45.8006 -18.4364 -6.0298 -10.3638 -5170.2370 -720.2925 -606.5741 216.4586 -915.5882 37.5185 -9.2413 -94.3507 5.2702 -1076.3458 -1036.6472 -238.9182 32.0239 -41.1671 6.5256 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 0 249.07646099999988 AuxInfo=1/0/N:16,14,11,12,13,10,17,15,9,8,7,6,4,5,2,3,1/CRV:1.3,2.3,7.3,8.3,10.2,12.1,14.1,17.4/rA:29P4OOOO1O1NN2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s2;s7s10;s3s10;s1s2;s7;s6s7s8;s14;s8s9s16;s10;s11;s11;s12;s12;s13;s13;s14;s4;s16;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798099 0.000000 1.757942 3.000640 0.000000 1.736594 3.269024 2.762971 0.000000 1.587745 4.221867 2.767852 2.824447 0.000000 6.320901 3.649811 6.118597 6.196460 7.833079 0.000000 5.512128 2.927968 4.997524 6.025729 6.860273 2.355647 0.000000 7.294304 4.514960 7.168373 7.616977 8.606245 2.349688 2.434334 0.000000 8.793852 6.190034 8.717313 9.406689 9.885911 4.667785 4.125591 2.318468 0.000000 3.172920 1.484356 2.487652 3.880283 4.544868 3.868995 2.515076 4.718267 6.344549 0.000000 4.626613 2.415444 3.852783 5.023744 6.060417 2.773186 1.475966 3.770308 5.599229 1.536067 0.000000 2.756146 2.470690 1.488444 3.252401 4.103563 4.880154 3.868699 6.116418 7.847561 1.538032 2.543318 0.000000 1.899618 1.451188 2.815131 2.813602 3.030624 5.020978 4.192458 5.636732 7.022761 2.458175 3.745046 3.037470 0.000000 5.998060 3.666022 5.435055 6.829611 7.145158 3.604765 1.376024 2.804171 3.671771 3.120526 2.486704 4.521881 4.637699 0.000000 6.300401 3.522729 6.047808 6.515057 7.715819 1.260337 1.477791 1.386264 3.611548 3.606175 2.527652 4.888358 4.825272 2.484229 0.000000 7.070247 4.664122 6.689247 7.914545 8.137860 4.120097 2.407424 2.462288 2.450227 4.390548 3.763231 5.850774 5.519891 1.381380 2.863318 0.000000 7.619224 4.973472 7.433782 8.217309 8.788026 3.559986 2.749639 1.349037 1.376419 5.019465 4.224158 6.503367 5.925328 2.405588 2.384270 1.449425 0.000000 3.382681 2.125630 2.652379 4.499992 4.470304 4.607592 2.774105 4.964377 6.228070 1.114049 2.205870 2.168448 2.634041 2.852251 4.067390 4.071987 4.964251 0.000000 5.206348 3.382491 4.088885 5.664185 6.567321 3.523897 2.126947 4.433065 6.112516 2.169171 1.107036 2.731566 4.597216 2.792779 3.265512 4.109519 4.751168 2.589520 0.000000 4.839075 2.602979 4.221379 4.843670 6.379042 2.181100 2.065823 3.849284 5.956202 2.176410 1.104986 2.836812 4.025564 3.345326 2.469967 4.472624 4.618128 3.112151 1.799440 0.000000 3.663585 3.443118 2.059764 4.209047 4.823811 5.371922 4.175304 6.553800 8.215508 2.202494 2.810267 1.103178 4.049642 4.695697 5.325270 6.071617 6.855365 2.563270 2.539846 3.220704 0.000000 2.999514 2.670009 2.135914 2.852785 4.463408 4.658794 4.207577 6.264073 8.205796 2.179942 2.826011 1.106844 3.358781 5.117393 4.951129 6.413373 6.861329 3.087761 3.116182 2.671370 1.811213 0.000000 2.489024 2.058075 3.755285 2.928395 3.428389 5.181697 4.756300 5.789639 7.161740 3.377771 4.468654 3.964409 1.099550 5.280967 5.093906 5.996838 6.177911 3.654746 5.425909 4.565188 5.026730 4.066082 0.000000 2.438510 2.135735 3.150463 3.748427 3.127671 5.544661 4.309340 5.740734 6.796632 2.767835 4.075116 3.523660 1.108951 4.414458 5.102897 5.189870 5.773034 2.472786 4.836323 4.599741 4.376142 4.109532 1.816325 0.000000 5.760566 3.842421 4.990056 6.781094 6.785653 4.463012 2.111317 3.898616 4.600824 2.976650 2.654754 4.206376 4.645300 1.095482 3.458641 2.165125 3.424829 2.408249 2.672180 3.699661 4.210905 4.986521 5.456793 4.291222 0.000000 2.326179 4.245708 3.237934 0.991366 2.958317 7.100265 6.961239 8.593261 10.396808 4.743214 5.887309 3.903682 3.721884 7.758901 7.468050 8.872431 9.201363 5.324481 6.440460 5.684822 4.732017 3.462345 3.806302 4.574838 7.653470 0.000000 7.659025 5.465903 7.249225 8.664745 8.580664 5.210890 3.397253 3.450683 2.745417 5.118638 4.642225 6.539106 6.153372 2.156451 3.954419 1.091518 2.236410 4.598434 4.864505 5.451007 6.683822 7.214271 6.666930 5.651657 2.514354 9.605319 0.000000 9.292861 6.624583 9.312047 9.754621 10.432621 4.717774 4.674547 2.470712 1.019079 6.918979 6.116126 8.401431 7.488044 4.461572 3.856245 3.360538 2.057443 6.927573 6.693719 6.309158 8.827910 8.647047 7.505624 7.366374 5.459296 10.743958 3.756659 0.000000 9.271356 6.793362 9.168496 10.028424 10.258743 5.593620 4.755456 3.259696 1.016097 6.870811 6.220279 8.382734 7.514321 4.035909 4.470506 2.675980 2.101552 6.601251 6.656800 6.702501 8.699971 8.843436 7.698967 7.149593 4.808514 11.014024 2.546865 1.764432 0.000000 1.0021245 0.1841417 0.1797254 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7430 LenP2D= 24025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.09D-03 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= 194 194 194 194 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1191.94614016124 -1191.15501350319 0.791126658045 -1192.02540116246 -0.870387659274 -1192.30465663877 -0.279255476310 -1192.44634814462 -0.141691505848 -1192.49176722004 -0.045419075419 -1192.49678254310 -0.005015323061 -1192.49802498645 -0.001242443344 -1192.49815936698 -0.000134380534 -1192.49817558049 -0.000016213511 -1192.49818287366 -0.000007293170 -1192.49828884078 -0.000105967123 -1192.49828831523 0.000000525556 -1192.49828928745 -0.000000972220 -1192.49828938481 -0.000000097360 -1192.49828942011 -0.000000035302 -1192.49828942142 -0.000000001309 -1192.49828942156 -0.000000000145 -1192.49828942156 0.000000000004 -1192.49828942159 -0.000000000026 -1192.49828942 20 1.189521692845e+03 -5.663069660316e+03 1.852394590028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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. 1.94793109e+00 -2.33576353e+00 -7.23909598e-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 15 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010764893 0.026040520 -0.017767481 0.025589812 0.016681856 0.017330984 -0.014189191 -0.061277546 -0.008017621 -0.004328399 0.021393503 0.057745476 -0.068705275 0.013370982 -0.063293137 -0.026621089 0.013119617 0.033019712 0.000266213 -0.025350977 -0.008491876 0.003780047 0.014936558 0.006476070 0.005094635 -0.000381565 -0.003702096 0.002009924 -0.015642635 0.010208876 -0.000837846 0.007339285 0.009837290 0.016983148 -0.016047718 0.012178145 0.023070132 0.018155969 -0.004964694 -0.025704941 -0.015849475 0.006557630 0.013347733 0.016824009 -0.001118930 0.044147524 0.032433841 -0.011630484 0.009494291 -0.028567016 -0.024373697 -0.000154893 -0.007238696 -0.010101286 -0.000510371 -0.005066615 -0.002889965 -0.001742196 0.004757325 0.003855861 -0.002046467 -0.006454028 -0.001759527 0.004537272 0.003436536 0.008978929 0.001292309 0.004531966 0.001942725 -0.005656931 -0.002959290 -0.010802448 -0.004435307 -0.006424225 -0.000176780 -0.003567208 0.002520122 0.001811204 0.002242309 -0.005299966 -0.004374736 -0.003087402 0.004061186 0.004623674 -0.001032723 -0.003043525 -0.001101817 0.068705275 0.018874417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.54942583396 -1192.54947087867 -0.000045044704 -1192.54946069181 0.000010186860 -1192.54947213477 -0.000011442964 -1192.54947241359 -0.000000278814 -1192.54947245826 -0.000000044678 -1192.54947246086 -0.000000002594 -1192.54947246103 -0.000000000169 -1192.54947246106 -0.000000000034 -1192.54947246107 -0.000000000010 -1192.54947246 10 1.187764426535e+03 -5.554477757346e+03 1.799243130553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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. (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 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 -76.500958 -18.807087 -18.802897 -18.800503 -18.755178 -18.726366 -14.067099 -14.034426 -13.989466 -10.018618 -10.005963 -9.990845 -9.989389 -9.979411 -9.978031 -9.960331 -9.928724 -6.472737 -4.689903 -4.689169 -4.686906 -0.989830 -0.967291 -0.959279 -0.938865 -0.898798 -0.888247 -0.881553 -0.813637 -0.754511 -0.723408 -0.669560 -0.653260 -0.616802 -0.602593 -0.584052 -0.553503 -0.525627 -0.500603 -0.489915 -0.487012 -0.475100 -0.461509 -0.453888 -0.440922 -0.427090 -0.416199 -0.407634 -0.394318 -0.392259 -0.385243 -0.376537 -0.363734 -0.343575 -0.340106 -0.335490 -0.330968 -0.309760 -0.307475 -0.288921 -0.270544 -0.259512 -0.248301 -0.229194 -0.223743 -0.217500 -0.209445 -0.205341 -0.078571 -0.053071 -0.031775 -0.020238 -0.001557 0.031574 0.040452 0.050385 0.058388 0.063850 0.066331 0.080542 0.086079 0.090869 0.093419 0.099779 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31.471783 31.548849 41.399728 41.457308 41.496267 41.511709 41.563376 166.588807 106.132654 29.117459 29.118163 29.117897 29.119117 29.117394 22.045466 22.045829 22.045171 15.959029 15.958234 15.958586 15.955827 15.955795 15.957961 15.956463 15.954308 15.605568 14.672523 14.669930 14.674480 2.363787 2.562891 2.267037 2.704471 2.172379 2.828633 2.015883 2.013040 1.679007 1.769602 1.828975 1.753619 1.707163 1.845121 1.844574 1.606296 1.429763 1.395104 1.584478 1.614833 1.579929 1.517326 1.516782 1.283547 1.641048 1.397976 1.450885 1.525509 1.460947 1.950234 1.559690 1.587963 2.232499 2.180020 1.865521 1.919774 1.496414 2.212577 2.157759 2.294490 2.210541 2.312862 2.362244 1.755549 1.933793 2.413285 1.938543 1.729572 3.086109 1.981656 2.409616 2.190048 2.070936 1.854338 1.897489 1.372225 1.897624 2.033020 1.728332 1.536657 1.564547 1.526251 1.351980 1.624198 1.775624 1.745275 2.128265 1.528982 1.609400 1.699729 1.792605 1.473404 1.651455 1.404280 1.380883 1.904081 1.541758 1.574204 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2017-08-27T11:40:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O N N N C C C C C C C C H H H H H H H H H H H H 1.329523 -0.206116 -0.488002 -0.684582 -0.603533 -0.212792 -0.141207 0.000073 -0.623423 0.038917 -0.501366 -0.335844 -0.645739 -0.070820 0.034311 -0.368286 0.143212 0.233954 0.231140 0.285617 0.230810 0.241992 0.309046 0.256393 0.250584 0.412185 0.233075 0.335817 0.315063 0.00000 -18.72637 -14.06710 -14.03443 -13.98947 -10.01862 -10.00596 -9.99084 -9.98939 -9.97941 -9.97803 -9.96033 -9.92872 -6.47274 -4.68990 -4.68917 -4.68691 -0.98983 -0.96729 -0.95928 -0.93886 -0.89880 -0.88825 -0.88155 -0.81364 -0.75451 -0.72341 -0.66956 -0.65326 -0.61680 -0.60259 -0.58405 -0.55350 -0.52563 -0.50060 -0.48992 -0.48701 -0.47510 -0.46151 -0.45389 -0.44092 -0.42709 -0.41620 -0.40763 -0.39432 -0.39226 -0.38524 -0.37654 -0.36373 -0.34358 -0.34011 -0.33549 -0.33097 -0.30976 -0.30748 -0.28892 -0.27054 -0.25951 -0.24830 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6587 -3.4822 -3.6120 6.2095 -103.0586 -102.8783 -114.4600 -5.9303 -36.4444 -8.2178 3.7404 3.9206 -7.6610 -5.9303 -36.4444 -8.2178 268.1440 12.4521 -10.8491 28.2422 52.8783 20.2843 50.0768 -13.4226 -2.5087 -6.5466 -5509.0799 -629.7069 -872.7940 47.4690 -1054.0974 -5.9118 -4.3476 -285.9875 -0.5355 -1131.3112 -1230.5610 -249.6088 -16.0603 -62.8341 -20.4775 0 -1192.5494725 4.792E-9 4.536E-5 2.7808825,2.9148874,-5.6957698,-4.4090633,-27.0955545,-6.1097018 C01 [X(C8H12N3O5P1)] 1.4394601 -1.3699863 -1.4210723 @ -0.000145991 0.000085510 -0.000172982 -0.000045599 0.000071188 -0.000045887 0.000093001 -0.000126076 -0.000051916 -0.000010333 0.000007162 0.000021048 0.000065667 0.000023808 0.000106997 -0.000005653 -0.000043956 -0.000036214 -0.000036318 -0.000024146 -0.000009778 0.000014540 -0.000046964 -0.000046374 0.000015247 0.000000601 0.000007922 0.000034019 -0.000063208 0.000039304 0.000016249 0.000011152 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GINC-KIMIK2031 CBGUSER 000122873 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H12N3O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.07646099999988 0 1 AuxInfo=1/0/N:16,14,11,12,13,10,17,15,9,8,7,6,4,5,2,3,1/CRV:1.3,2.3,7.3,8.3,10.2,12.1,14.1,17.4/rA:29P4OOOO1O1NN2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s2;s7s10;s3s10;s1s2;s7;s6s7s8;s14;s8s9s16;s10;s11;s11;s12;s12;s13;s13;s14;s4;s16;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5333.inp" -scrdir="/scratch/" chk=000122873-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000122873 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 31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000341 0.000107 0.060994 0.021533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.826219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.9207372640 202 468 202 68 68 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 29 29 29 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 0 249.07646099999988 AuxInfo=1/0/N:16,14,11,12,13,10,17,15,9,8,7,6,4,5,2,3,1/CRV:1.3,2.3,7.3,8.3,10.2,12.1,14.1,17.4/rA:29P4OOOO1O1NN2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s2;s7s10;s3s10;s1s2;s7;s6s7s8;s14;s8s9s16;s10;s11;s11;s12;s12;s13;s13;s14;s4;s16;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798099 0.000000 1.757942 3.000639 0.000000 1.736594 3.269024 2.762970 0.000000 1.587744 4.221867 2.767851 2.824447 0.000000 6.320901 3.649811 6.118597 6.196460 7.833079 0.000000 5.512129 2.927968 4.997525 6.025730 6.860273 2.355648 0.000000 7.294304 4.514960 7.168373 7.616977 8.606244 2.349688 2.434334 0.000000 8.793852 6.190034 8.717313 9.406689 9.885910 4.667785 4.125591 2.318469 0.000000 3.172920 1.484356 2.487653 3.880283 4.544868 3.868995 2.515076 4.718266 6.344549 0.000000 4.626614 2.415444 3.852783 5.023744 6.060417 2.773186 1.475966 3.770308 5.599229 1.536067 0.000000 2.756146 2.470690 1.488444 3.252401 4.103562 4.880154 3.868699 6.116418 7.847561 1.538032 2.543319 0.000000 1.899618 1.451188 2.815131 2.813602 3.030624 5.020978 4.192458 5.636732 7.022762 2.458176 3.745046 3.037469 0.000000 5.998060 3.666023 5.435056 6.829611 7.145158 3.604766 1.376024 2.804171 3.671770 3.120526 2.486704 4.521882 4.637700 0.000000 6.300402 3.522730 6.047808 6.515057 7.715819 1.260338 1.477792 1.386263 3.611548 3.606176 2.527652 4.888359 4.825272 2.484230 0.000000 7.070247 4.664122 6.689247 7.914545 8.137860 4.120098 2.407424 2.462288 2.450227 4.390548 3.763230 5.850774 5.519891 1.381379 2.863318 0.000000 7.619224 4.973473 7.433783 8.217309 8.788026 3.559987 2.749639 1.349038 1.376419 5.019465 4.224158 6.503368 5.925329 2.405588 2.384270 1.449425 0.000000 3.382681 2.125630 2.652379 4.499991 4.470304 4.607592 2.774105 4.964377 6.228070 1.114049 2.205870 2.168448 2.634041 2.852252 4.067390 4.071987 4.964251 0.000000 5.206348 3.382491 4.088885 5.664184 6.567320 3.523897 2.126947 4.433064 6.112516 2.169170 1.107035 2.731566 4.597215 2.792779 3.265512 4.109519 4.751168 2.589519 0.000000 4.839075 2.602979 4.221380 4.843670 6.379041 2.181100 2.065822 3.849283 5.956202 2.176410 1.104987 2.836812 4.025564 3.345327 2.469967 4.472623 4.618128 3.112150 1.799440 0.000000 3.663585 3.443118 2.059764 4.209047 4.823810 5.371922 4.175305 6.553800 8.215508 2.202494 2.810267 1.103178 4.049642 4.695697 5.325271 6.071617 6.855365 2.563271 2.539846 3.220705 0.000000 2.999515 2.670009 2.135914 2.852785 4.463407 4.658794 4.207578 6.264073 8.205797 2.179942 2.826011 1.106844 3.358781 5.117394 4.951130 6.413373 6.861330 3.087761 3.116181 2.671371 1.811213 0.000000 2.489024 2.058075 3.755285 2.928396 3.428389 5.181697 4.756300 5.789639 7.161739 3.377771 4.468654 3.964409 1.099550 5.280967 5.093906 5.996837 6.177911 3.654746 5.425908 4.565188 5.026730 4.066083 0.000000 2.438509 2.135735 3.150463 3.748426 3.127671 5.544661 4.309340 5.740734 6.796632 2.767836 4.075116 3.523660 1.108951 4.414458 5.102897 5.189870 5.773035 2.472786 4.836322 4.599741 4.376142 4.109532 1.816324 0.000000 5.760566 3.842421 4.990056 6.781094 6.785653 4.463012 2.111317 3.898616 4.600824 2.976650 2.654754 4.206376 4.645300 1.095482 3.458641 2.165125 3.424829 2.408249 2.672180 3.699660 4.210904 4.986521 5.456793 4.291222 0.000000 2.326179 4.245708 3.237934 0.991367 2.958316 7.100265 6.961239 8.593261 10.396809 4.743214 5.887310 3.903681 3.721884 7.758901 7.468050 8.872431 9.201364 5.324481 6.440460 5.684822 4.732017 3.462345 3.806303 4.574837 7.653470 0.000000 7.659025 5.465903 7.249225 8.664745 8.580664 5.210890 3.397252 3.450683 2.745417 5.118637 4.642225 6.539106 6.153372 2.156451 3.954419 1.091518 2.236410 4.598434 4.864505 5.451007 6.683822 7.214271 6.666929 5.651657 2.514355 9.605319 0.000000 9.292861 6.624583 9.312048 9.754621 10.432621 4.717774 4.674547 2.470713 1.019079 6.918979 6.116125 8.401431 7.488045 4.461572 3.856245 3.360538 2.057443 6.927573 6.693719 6.309157 8.827910 8.647047 7.505624 7.366374 5.459296 10.743958 3.756660 0.000000 9.271356 6.793362 9.168496 10.028424 10.258743 5.593620 4.755456 3.259696 1.016097 6.870810 6.220279 8.382734 7.514322 4.035909 4.470506 2.675980 2.101552 6.601251 6.656800 6.702500 8.699971 8.843437 7.698967 7.149593 4.808514 11.014025 2.546865 1.764432 0.000000 C8H12N3O5P 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 0 249.07646099999988 AuxInfo=1/0/N:16,14,11,12,13,10,17,15,9,8,7,6,4,5,2,3,1/CRV:1.3,2.3,7.3,8.3,10.2,12.1,14.1,17.4/rA:29P4OOOO1O1NN2NCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s2;s7s10;s3s10;s1s2;s7;s6s7s8;s14;s8s9s16;s10;s11;s11;s12;s12;s13;s13;s14;s4;s16;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0021245 0.1841417 0.1797254 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= 8515 NPrTT= 43170 LenC2= 7430 LenP2D= 24025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.09D-03 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1191.99649164637 -1191.03153872609 0.964952920285 -1191.84448584955 -0.812947123457 -1192.11881402146 -0.274328171918 -1192.46831419284 -0.349500171375 -1192.53533280407 -0.067018611229 -1192.54390878059 -0.008575976518 -1192.54878257403 -0.004873793443 -1192.54944068506 -0.000658111029 -1192.54948419257 -0.000043507514 -1192.54949094886 -0.000006756288 -1192.54941011336 0.000080835500 -1192.54940978229 0.000000331074 -1192.54941050246 -0.000000720171 -1192.54941085492 -0.000000352466 -1192.54941090689 -0.000000051962 -1192.54941091075 -0.000000003859 -1192.54941091086 -0.000000000110 -1192.54941091089 -0.000000000031 -1192.54941091091 -0.000000000022 -1192.54941091 20 1.187764629317e+03 -5.554478190533e+03 1.799243413041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388101. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 3.06D+02 9.10D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 1.13D+02 1.71D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 4.96D-01 8.49D-02. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 2.82D-04 1.43D-03. 77 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 4.77D-08 1.73D-05. 9 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 4.51D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.11D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.772 -21.843 136.503 -8.945 -8.295 118.779 309.937 -51.743 295.007 -27.497 -42.316 231.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1702.300S 2017-08-27T11:47:41.000+02:00 -76.50096 -18.80709 -18.80290 -18.80050 -18.75518 -18.72635 -14.06711 -14.03442 -13.98946 -10.01861 -10.00596 -9.99084 -9.98938 -9.97940 -9.97802 -9.96033 -9.92871 -6.47274 -4.68991 -4.68917 -4.68691 -0.98983 -0.96729 -0.95927 -0.93887 -0.89879 -0.88825 -0.88155 -0.81363 -0.75451 -0.72341 -0.66956 -0.65326 -0.61680 -0.60259 -0.58405 -0.55350 -0.52562 -0.50060 -0.48991 -0.48701 -0.47510 -0.46151 -0.45389 -0.44092 -0.42709 -0.41620 -0.40763 -0.39431 -0.39226 -0.38524 -0.37653 -0.36373 -0.34357 -0.34011 -0.33549 -0.33097 -0.30975 -0.30748 -0.28892 -0.27054 -0.25951 -0.24830 -0.22919 -0.22374 -0.21750 -0.20943 -0.20534 -0.07857 -0.05307 -0.03177 -0.02023 -0.00156 0.03159 0.04046 0.05039 0.05840 0.06385 0.06634 0.08055 0.08610 0.09087 0.09341 0.09978 0.11493 0.12421 0.12785 0.13515 0.14355 0.16174 0.16498 0.17524 0.18509 0.19131 0.20966 0.21507 0.22457 0.23622 0.24270 0.25379 0.25823 0.26544 0.28363 0.29683 0.30402 0.31645 0.31721 0.32272 0.32646 0.33917 0.34243 0.34457 0.36866 0.37623 0.38350 0.39575 0.40395 0.40991 0.42069 0.42833 0.43384 0.45257 0.46931 0.47575 0.49302 0.51162 0.51777 0.52848 0.54201 0.57057 0.59294 0.59628 0.61623 0.62187 0.65372 0.67111 0.68565 0.69059 0.70802 0.74658 0.74699 0.75742 0.76370 0.79655 0.80228 0.80842 0.81310 0.83829 0.84758 0.85866 0.86988 0.87998 0.88544 0.90076 0.92200 0.92822 0.94548 0.95480 0.97028 0.98541 1.01400 1.03303 1.06872 1.07770 1.09512 1.10413 1.11596 1.13460 1.16589 1.18726 1.24990 1.31573 1.34464 1.36939 1.44018 1.46740 1.50742 1.53264 1.64600 1.69245 1.73376 4.61481 4.63014 4.71478 6.22804 22.31338 22.42561 22.43467 22.49815 22.51631 22.57772 22.60928 22.66785 31.45019 31.47178 31.54885 41.39972 41.45731 41.49626 41.51171 41.56339 166.58880 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 P O O O O O N N N C C C C C C C C H H H H H H H H H H H H 1.250663 -0.220830 -0.483209 -0.669336 -0.596098 -0.251731 -0.188451 -0.053058 -0.622486 0.043325 -0.445923 -0.324860 -0.582734 -0.050893 0.068064 -0.365261 0.192585 0.220442 0.231023 0.293032 0.226857 0.247020 0.294459 0.250925 0.245693 0.397744 0.232660 0.342138 0.318242 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 P O O O O O N N N C C C C C C C C 1.250663 -0.220830 -0.483209 -0.271591 -0.596098 -0.251731 -0.188451 -0.053058 0.037893 0.263768 0.078131 0.149017 -0.037351 0.194800 0.068064 -0.132602 0.192585 0.00000 1.38054032e+00 -1.21528630e+00 1.60786754e+00 1.89772392e+02 -2.18427300e+01 1.36502526e+02 -8.94451252e+00 -8.29543684e+00 1.18779336e+02 -14.6952 -6.2747 -0.0019 -0.0017 -0.0011 4.7099 22.1269 28.9486 34.1602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0900 28.9157 33.9979 68.5908 95.0708 140.9583 172.2941 182.2507 201.1849 214.1809 250.3267 276.3892 282.5278 311.5083 321.0220 330.0632 354.8045 385.6232 405.6466 420.4903 430.6213 445.8007 513.1954 543.6545 561.4396 574.3708 575.3655 604.1483 668.3405 694.4448 706.6746 713.4252 743.5468 760.1950 764.0855 786.5236 892.5797 918.4544 923.7498 929.3580 943.6095 982.2008 1002.7302 1006.9715 1033.5401 1063.1896 1067.5858 1084.7967 1123.7035 1183.1281 1198.4177 1209.5329 1221.8483 1251.0228 1260.7742 1310.3030 1326.5412 1343.9244 1349.1726 1358.5822 1382.3136 1407.1118 1440.2526 1456.0989 1485.4842 1511.3033 1601.5409 1637.3834 1654.9381 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