Gaussian 09 GINC-KIMIK2068 CBGUSER 000258566 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:15,11,14,6,7,10,12,8,13,9,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s4s8;s9;s8;s1s4;s5s10;s11s13;s12;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17964.inp" -scrdir="/scratch/" chk=000258566.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000258566 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 15 15 12 5 5 7 9 12 13 7 8 16 17 18 19 9 11 10 13 20 14 21 15 14 22 23 24 25 1.2148 1.2224 1.2181 1.5031 1.4271 1.4148 1.4845 1.5513 1.5016 1.1065 1.1065 1.1088 1.1088 1.429 1.3836 1.3899 1.4085 1.1011 1.406 1.089 1.4989 1.3979 1.0951 1.0981 1.105 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 2 2 3 7 7 7 8 8 16 4 4 4 6 6 18 6 6 9 4 4 8 9 9 13 8 8 14 1 1 4 5 5 10 11 11 13 12 12 12 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 12 12 3 13 13 8 16 17 16 17 17 6 18 19 18 19 19 9 11 11 8 10 10 13 20 20 14 21 21 4 15 15 10 14 14 13 22 22 23 24 25 24 25 25 109.4238 125.1911 125.3851 124.6745 117.2501 118.0753 104.6873 111.5342 111.5318 111.388 111.375 106.4352 105.7368 109.8833 109.8981 111.4757 111.4824 108.348 110.1401 129.3118 120.5482 110.012 128.5262 121.4618 116.6748 121.8882 121.4369 118.8228 121.1896 119.9876 119.6843 124.2916 116.024 118.5629 118.7739 122.6632 119.8292 120.2858 119.885 112.626 109.5144 112.5996 106.7728 108.2338 106.7684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 7 7 12 12 7 7 9 9 2 2 3 3 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 11 11 6 6 9 9 4 4 8 8 9 9 20 20 8 8 21 21 1 1 1 4 4 4 5 5 10 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 6 18 19 6 18 19 8 10 8 10 1 15 1 15 10 14 10 14 4 18 19 4 18 19 4 18 19 9 11 9 11 9 11 4 10 4 10 14 21 14 21 13 20 13 20 5 14 5 14 13 22 13 22 23 24 25 23 24 25 11 22 11 22 0.0437 -120.3797 120.483 -179.8903 59.6863 -59.4509 -0.0196 179.9708 179.9142 -0.0954 179.9547 -0.0471 0.0311 -179.9707 179.9736 -0.0276 -0.0308 179.9681 -0.0496 119.3285 -119.4492 -120.6282 -1.25 119.9723 120.5119 -120.1099 1.1124 0.0401 -179.9602 120.7158 -59.2846 -120.6256 59.3741 -0.0142 179.9946 179.9862 -0.005 -179.9962 0.0027 0.0034 -179.9977 -179.9861 0.017 0.0034 -179.9936 179.9985 -0.0003 -0.0045 179.9967 -0.0003 179.9991 -179.9993 0.0001 118.797 0.1506 -118.4737 -61.2011 -179.8475 61.5282 180.0 0.0006 -0.0012 179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5599 LenP2D= 19233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.00D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00574 0.00780 0.00903 0.01066 0.01319 0.01434 0.01496 0.01651 0.01771 0.02040 0.02065 0.02112 0.02153 0.02182 0.03923 0.03975 0.05539 0.05897 0.07045 0.07554 0.08208 0.08252 0.08299 0.09648 0.10690 0.14960 0.15663 0.16000 0.16000 0.16010 0.16056 0.19495 0.22463 0.22867 0.23404 0.24638 0.24833 0.24992 0.25005 0.25115 0.25849 0.27091 0.28016 0.30670 0.31917 0.32185 0.32725 0.32752 0.32965 0.32971 0.33118 0.33503 0.33885 0.33918 0.34222 0.34944 0.35021 0.38677 0.41388 0.41698 0.43285 0.45122 0.46297 0.48043 0.49842 0.69025 0.95204 0.97546 RFO step: Lambda=-1.43288364D-06. 1 2 0.00074476 0.00000067 0.00000054 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 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 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 2.39372 2.44371 2.43711 2.83353 2.68921 2.64977 2.81232 2.94884 2.87100 2.08751 2.08754 2.08730 2.08725 2.68698 2.65328 2.66613 2.67215 2.05996 2.67044 2.06899 2.88009 2.66855 2.06389 2.08948 2.07714 2.08953 1.92580 2.16423 2.19315 2.16251 2.05790 2.06278 1.81789 1.94513 1.94512 1.94448 1.94425 1.86859 1.83878 1.92087 1.92099 1.94919 1.94941 1.88477 1.92392 2.25420 2.10507 1.91838 2.24528 2.11952 2.02806 2.13191 2.12322 2.08566 2.10214 2.09539 2.12236 2.13615 2.02467 2.06032 2.06218 2.16068 2.06738 2.13193 2.08388 1.94957 1.88215 1.94921 1.90126 1.87976 1.90108 0.00171 -2.10206 2.10580 -3.14016 1.03925 -1.03607 -0.00094 3.14068 3.14093 -0.00063 3.14154 0.00086 -0.00038 -3.14105 3.14147 -0.00003 0.00001 -3.14149 -0.00176 2.08331 -2.08709 -2.10030 -0.01523 2.09755 2.09652 -2.10160 0.01119 0.00129 -3.14057 2.10027 -1.04158 -2.09757 1.04376 -0.00027 3.14129 3.14156 -0.00006 -3.14130 0.00027 0.00001 3.14157 -3.14154 0.00005 0.00008 -3.14151 -3.14155 -0.00005 0.00004 3.14154 0.00002 -3.14158 -3.14154 0.00004 2.09114 0.00256 -2.08558 -1.05137 -3.13996 1.05509 3.14150 -0.00008 0.00000 -3.14158 0.00013 -0.00007 -0.00004 0.00005 -0.00004 0.00005 -0.00038 0.00007 0.00002 0.00001 0.00001 -0.00007 -0.00007 0.00000 0.00023 -0.00014 0.00031 -0.00005 -0.00005 0.00005 0.00002 0.00023 0.00006 0.00005 0.00010 0.00005 0.00001 0.00009 -0.00011 -0.00005 -0.00003 0.00008 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00005 0.00005 -0.00002 -0.00001 0.00009 -0.00008 0.00003 -0.00012 0.00009 0.00013 -0.00012 -0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00005 -0.00002 0.00019 0.00010 -0.00029 0.00014 -0.00007 -0.00008 0.00006 0.00006 0.00005 -0.00007 -0.00004 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00026 -0.00027 0.00014 -0.00010 0.00002 -0.00016 -0.00001 -0.00006 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00006 -0.00014 0.00009 0.00007 0.00005 -0.00003 -0.00007 0.00005 0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00037 -0.00036 0.00003 0.00004 -0.00007 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00008 -0.00006 0.00002 0.00002 0.00000 0.00000 0.00003 0.00001 0.00011 -0.00012 0.00003 -0.00016 0.00013 0.00014 -0.00011 -0.00003 -0.00003 -0.00001 0.00005 -0.00035 0.00016 0.00020 0.00014 0.00020 -0.00035 0.00023 -0.00010 -0.00013 0.00021 0.00002 0.00021 -0.00024 0.00002 -0.00024 0.00001 0.00004 -0.00002 0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00004 -0.00005 0.00004 0.00046 0.00046 -0.00047 -0.00046 -0.00001 -0.00003 0.00000 -0.00005 -0.00007 -0.00003 0.00002 0.00000 0.00004 0.00001 0.00001 0.00006 0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00004 0.00019 -0.00022 -0.00006 0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00033 0.00019 0.00023 0.00011 0.00013 -0.00013 -0.00172 0.00022 0.00001 0.00002 0.00003 -0.00020 -0.00021 -0.00001 0.00048 -0.00025 0.00066 -0.00020 -0.00028 0.00013 -0.00005 0.00054 0.00020 0.00016 0.00028 0.00014 -0.00001 -0.00017 0.00017 -0.00043 -0.00005 0.00048 0.00007 0.00014 0.00012 0.00000 -0.00004 -0.00028 -0.00009 -0.00048 -0.00050 0.00050 0.00051 0.00004 -0.00004 0.00028 -0.00024 0.00007 -0.00022 0.00016 0.00049 -0.00066 0.00017 -0.00002 0.00018 -0.00016 0.00029 -0.00011 -0.00018 0.00076 0.00023 -0.00099 0.00061 -0.00020 -0.00041 0.00030 0.00020 0.00019 -0.00032 -0.00009 -0.00030 0.00022 -0.00006 0.00050 -0.00007 -0.00036 0.00020 -0.00012 -0.00011 0.00018 0.00019 0.00181 -0.00107 0.00147 -0.00141 -0.00009 -0.00020 0.00021 0.00009 -0.00022 -0.00059 0.00017 -0.00034 -0.00070 0.00005 -0.00016 -0.00053 0.00023 0.00016 0.00014 0.00037 0.00036 -0.00001 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00004 -0.00010 0.00002 -0.00013 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00152 -0.00143 -0.00129 0.00139 0.00149 0.00162 0.00009 0.00009 -0.00003 -0.00003 0.00013 -0.00007 -0.00004 0.00025 0.00003 -0.00011 -0.00188 0.00021 -0.00005 0.00003 0.00004 -0.00020 -0.00020 -0.00006 0.00042 -0.00038 0.00075 -0.00013 -0.00023 0.00010 -0.00012 0.00058 0.00021 0.00012 0.00032 0.00010 -0.00001 0.00020 -0.00019 -0.00040 -0.00001 0.00041 0.00011 0.00017 0.00015 0.00000 -0.00004 -0.00036 -0.00016 -0.00046 -0.00048 0.00050 0.00050 0.00006 -0.00003 0.00039 -0.00036 0.00010 -0.00039 0.00029 0.00062 -0.00077 0.00014 -0.00005 0.00017 -0.00011 -0.00007 0.00005 0.00002 0.00090 0.00044 -0.00134 0.00084 -0.00030 -0.00054 0.00051 0.00022 0.00040 -0.00057 -0.00007 -0.00054 0.00023 -0.00003 0.00048 -0.00006 -0.00031 0.00019 -0.00013 -0.00011 0.00016 0.00018 0.00176 -0.00104 0.00143 -0.00137 0.00037 0.00026 -0.00026 -0.00037 -0.00023 -0.00062 0.00017 -0.00038 -0.00077 0.00002 -0.00014 -0.00053 0.00026 0.00017 0.00015 0.00043 0.00041 -0.00005 -0.00007 -0.00003 -0.00005 -0.00002 -0.00003 0.00004 0.00004 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00004 -0.00009 0.00003 -0.00012 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00164 -0.00139 -0.00110 0.00118 0.00143 0.00172 0.00007 0.00008 -0.00004 -0.00003 2.39385 2.44364 2.43707 2.83379 2.68925 2.64966 2.81044 2.94905 2.87095 2.08755 2.08758 2.08711 2.08704 2.68692 2.65369 2.66575 2.67290 2.05983 2.67021 2.06909 2.87997 2.66913 2.06410 2.08960 2.07745 2.08963 1.92579 2.16443 2.19296 2.16211 2.05789 2.06318 1.81800 1.94530 1.94527 1.94448 1.94421 1.86824 1.83862 1.92041 1.92051 1.94969 1.94992 1.88484 1.92389 2.25459 2.10471 1.91848 2.24489 2.11982 2.02868 2.13114 2.12336 2.08560 2.10231 2.09527 2.12229 2.13620 2.02469 2.06123 2.06262 2.15934 2.06822 2.13162 2.08334 1.95008 1.88236 1.94961 1.90070 1.87968 1.90054 0.00193 -2.10209 2.10628 -3.14022 1.03894 -1.03587 -0.00107 3.14057 3.14110 -0.00045 -3.13989 -0.00018 0.00105 3.14076 -3.14135 0.00023 -0.00025 3.14132 -0.00199 2.08270 -2.08692 -2.10068 -0.01600 2.09757 2.09638 -2.10213 0.01145 0.00146 -3.14042 2.10071 -1.04117 -2.09762 1.04369 -0.00031 3.14125 3.14154 -0.00009 -3.14126 0.00030 0.00002 3.14159 -3.14155 0.00008 0.00009 -3.14147 3.14154 -0.00003 -0.00008 3.14153 0.00004 -3.14157 -3.14152 0.00005 2.08950 0.00117 -2.08668 -1.05020 -3.13853 1.05681 3.14157 0.00000 -0.00004 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000074 0.003000 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.559962e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 15 15 12 5 5 7 9 12 13 7 8 16 17 18 19 9 11 10 13 20 14 21 15 14 22 23 24 25 1.2667 1.2932 1.2897 1.4994 1.4231 1.4022 1.4882 1.5605 1.5193 1.1047 1.1047 1.1046 1.1045 1.4219 1.4041 1.4109 1.414 1.0901 1.4131 1.0949 1.5241 1.4121 1.0922 1.1057 1.0992 1.1057 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 7 9 2 2 3 7 7 7 8 8 16 4 4 4 6 6 18 6 6 9 4 4 8 9 9 13 8 8 14 1 1 4 5 5 10 11 11 13 12 12 12 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 12 12 3 13 13 8 16 17 16 17 17 6 18 19 18 19 19 9 11 11 8 10 10 13 20 20 14 21 21 4 15 15 10 14 14 13 22 22 23 24 25 24 25 25 110.3405 124.0015 125.658 123.9025 117.909 118.1885 104.1576 111.4478 111.4472 111.4103 111.3976 107.0626 105.3542 110.0578 110.0647 111.6806 111.6932 107.9896 110.2323 129.1561 120.6116 109.9153 128.6449 121.4398 116.199 122.1497 121.6513 119.4993 120.4437 120.0569 121.6022 122.3925 116.0053 118.0477 118.1544 123.7979 118.4523 122.1504 119.3973 111.7022 107.839 111.6814 108.9344 107.7021 108.9239 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 9 12 12 12 7 7 12 12 7 7 9 9 2 2 3 3 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 11 11 6 6 9 9 4 4 8 8 9 9 20 20 8 8 21 21 1 1 1 4 4 4 5 5 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 6 18 19 6 18 19 8 10 8 10 1 15 1 15 10 14 10 14 4 18 19 4 18 19 4 18 19 9 11 9 11 9 11 4 10 4 10 14 21 14 21 13 20 13 20 5 14 5 14 13 22 13 22 23 24 25 23 24 25 11 22 11 0.0977 -120.4394 120.6536 -179.9181 59.5447 -59.3623 -0.0539 179.9479 179.9623 -0.0359 -180.0032 0.0492 -0.0215 180.0309 -180.0069 -0.0019 0.0008 180.0057 -0.1006 119.365 -119.5813 -120.3383 -0.8727 120.181 120.1216 -120.4128 0.6409 0.0739 -179.9412 120.3368 -59.6782 -120.1817 59.8033 -0.0156 179.9827 179.9979 -0.0037 -179.9832 0.0153 0.0004 179.9989 -179.9972 0.0028 0.0048 -179.9952 180.0023 -0.003 0.0023 179.997 0.0014 -179.9991 -179.997 0.0024 119.8138 0.1467 -119.495 -60.2392 -179.9062 60.4521 179.9946 -0.0048 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,11,14,6,7,10,12,8,13,9,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s4s8;s9;s8;s1s4;s5s10;s11s13;s12;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.161086 0.000000 4.566149 2.161590 0.000000 2.275892 6.053278 5.187061 0.000000 4.951779 1.222434 1.218121 5.018997 0.000000 4.690986 6.422490 6.368058 2.435346 5.736949 0.000000 3.677672 7.028651 6.483142 1.503115 6.127756 1.551345 0.000000 4.229322 4.922191 4.955356 2.339743 4.252683 1.501584 2.417163 0.000000 2.844868 4.696336 4.122046 1.427120 3.741811 2.402981 2.392230 1.428969 0.000000 2.850259 3.575759 2.736074 2.537614 2.487403 3.724545 3.751513 2.459065 1.389898 0.000000 5.260259 4.126147 4.745548 3.644274 3.776438 2.607939 3.780425 1.383550 2.442516 2.857611 0.000000 1.214772 6.661879 5.357715 1.414829 5.507824 3.810905 2.590810 3.703159 2.525242 3.112836 4.932766 0.000000 4.236938 2.315180 2.321595 3.757060 1.484538 4.253563 4.723119 2.768313 2.381880 1.408491 2.426125 4.504642 0.000000 5.259797 2.720675 3.570312 4.198906 2.481092 3.847785 4.755531 2.401360 2.787659 2.462362 1.405962 5.256940 1.397897 0.000000 2.402953 8.155978 6.833068 2.471725 7.006453 4.447107 2.941121 4.778507 3.834818 4.594529 6.111709 1.498920 5.970603 6.619945 0.000000 5.417586 6.885439 6.977296 3.203737 6.286093 1.106515 2.211610 2.165868 3.165389 4.416433 2.969563 4.520818 4.822555 4.267044 5.045782 0.000000 5.415628 6.885086 6.976824 3.202927 6.285674 1.106547 2.211603 2.165731 3.164695 4.415741 2.969874 4.519182 4.822174 4.267076 5.044184 1.772474 0.000000 4.040129 7.720892 7.121043 2.150022 6.810054 2.212633 1.108838 3.179483 3.140614 4.436651 4.490055 2.910920 5.434164 5.475900 2.912413 2.363561 2.962370 0.000000 4.039038 7.722272 7.122456 2.150184 6.811434 2.212691 1.108803 3.180384 3.141430 4.437688 4.491259 2.909669 5.435472 5.477280 2.910147 2.961670 2.363615 1.798060 0.000000 2.234788 3.929105 2.449617 2.866232 2.717111 4.583658 4.292058 3.467427 2.181998 1.101086 3.958661 2.909908 2.194079 3.459923 4.393357 5.295280 5.294391 4.893432 4.894290 0.000000 6.281452 4.782081 5.700688 4.498371 4.646120 2.907935 4.329121 2.158828 3.438633 3.946540 1.088962 5.853792 3.412753 2.166340 6.922929 3.016489 3.017298 4.972101 4.973253 5.047564 0.000000 6.284775 2.401061 3.890782 5.293428 2.681310 4.768111 5.796218 3.398247 3.882525 3.445188 2.174621 6.339981 2.163082 1.095114 7.713503 5.083450 5.083656 6.500068 6.501539 4.351294 2.502520 0.000000 3.131293 8.603626 7.391696 2.804412 7.489597 4.417276 2.917048 4.940492 4.174359 5.060492 6.290289 2.172372 6.384349 6.916284 1.098148 4.786832 5.103877 2.474569 3.050415 4.969032 7.020068 8.003116 0.000000 2.552744 8.658926 7.118200 3.397623 7.465805 5.523011 4.036649 5.736904 4.654392 5.185252 7.026540 2.138800 6.592135 7.395318 1.105038 6.123666 6.122519 3.975888 3.974730 4.762055 7.894819 8.476647 1.768449 0.000000 3.129417 8.603535 7.391328 2.806338 7.489514 4.419777 2.920638 4.942210 4.175524 5.060842 6.291752 2.172080 6.384745 6.917176 1.098188 5.108022 4.787426 3.057402 2.475874 4.968787 7.021780 8.003945 1.779504 1.768431 0.000000 1.0632833 0.4129458 0.2991253 -10.01733 -9.96860 -9.96739 -9.96245 -9.94051 -9.93677 -9.92870 -9.92709 -9.92312 -9.91385 -1.16401 -0.99327 -0.99261 -0.89687 -0.81275 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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 -18.78881 -18.78730 -18.75002 -14.21281 -14.05610 -10.01733 -9.96860 -9.96739 -9.96245 -9.94051 -9.93677 -9.92870 -9.92709 -9.92312 -9.91385 -1.16401 -0.99327 -0.99261 -0.89687 -0.81275 -0.75946 -0.72084 -0.71285 -0.68096 -0.63976 -0.60243 -0.58560 -0.54380 -0.51101 -0.49379 -0.48206 -0.46666 -0.46551 -0.44715 -0.44059 -0.42258 -0.41852 -0.41499 -0.40528 -0.37712 -0.37456 -0.36828 -0.36418 -0.35641 -0.34510 -0.33328 -0.32798 -0.28460 -0.26773 -0.25232 -0.25142 -0.23346 -0.22102 -0.20504 -0.11419 -0.06141 -0.04108 -0.01022 0.05121 0.05488 0.06609 0.07550 0.08223 0.10007 0.11796 0.11968 0.12786 0.13507 0.13881 0.16584 0.17049 0.17454 0.18075 0.18246 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85927 0.96958 0.84513 1.23998 1.16364 1.01432 0.33535 0.28909 0.36967 1.13259 0.85894 0.98125 0.90602 1.01328 1.28977 1.04814 0.22108 0.38355 0.35783 1.13260 0.85893 0.98279 0.90565 1.37136 0.93604 1.04258 0.42443 0.17004 0.35140 1.15922 0.83098 0.82245 0.73127 0.94334 0.96125 1.16956 0.11369 0.08189 0.43479 1.15950 0.83051 0.90101 0.56276 1.01042 0.99004 0.98162 0.14212 0.09595 0.29414 1.17421 0.81418 0.72118 0.66306 0.85370 0.90276 0.94129 0.07663 0.15235 0.24913 1.17434 0.81423 0.73353 0.63749 0.89404 0.77126 0.95931 0.10383 0.04503 0.23151 1.17435 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0.0072 -3239.5429 -1276.7747 -103.1771 122.1019 0.7146 12.6966 0.2271 0.6242 0.2970 -724.0996 -503.3057 -229.1185 0.0678 0.0932 -15.5829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,11,14,6,7,10,12,8,13,9,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s4s8;s9;s8;s1s4;s5s10;s11s13;s12;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.276034 0.000000 4.584700 2.279461 0.000000 2.330706 6.138552 5.224209 0.000000 4.993483 1.293154 1.289664 5.035449 0.000000 4.747021 6.512398 6.440193 2.433610 5.768351 0.000000 3.718521 7.122219 6.534733 1.499442 6.154396 1.560458 0.000000 4.275237 4.995259 5.013176 2.329246 4.265502 1.519270 2.429596 0.000000 2.896583 4.782938 4.172951 1.423071 3.760652 2.413312 2.399349 1.421886 0.000000 2.894901 3.650242 2.764550 2.554074 2.488634 3.756666 3.777824 2.470836 1.410857 0.000000 5.321278 4.174371 4.811850 3.654676 3.781085 2.640723 3.813082 1.404053 2.454857 2.872762 0.000000 1.266703 6.749968 5.381755 1.402198 5.525461 3.792960 2.562421 3.681842 2.513513 3.121769 4.933204 0.000000 4.287554 2.385082 2.385638 3.770192 1.488215 4.281505 4.748205 2.777360 2.398246 1.414040 2.427455 4.515336 0.000000 5.336333 2.761708 3.648422 4.230938 2.488402 3.893253 4.803092 2.433585 2.823954 2.493020 1.413137 5.283193 1.412134 0.000000 2.448634 8.268652 6.879566 2.482535 7.049163 4.431870 2.911705 4.775068 3.845893 4.629190 6.131435 1.524078 6.005480 6.668020 0.000000 5.467282 6.969007 7.047894 3.197800 6.313995 1.104665 2.217189 2.180313 3.170532 4.443244 3.000574 4.497993 4.846388 4.307876 5.023096 0.000000 5.464829 6.968540 7.046751 3.196287 6.313228 1.104680 2.217193 2.180165 3.169405 4.442081 3.001085 4.495925 4.845734 4.307907 5.020882 1.776714 0.000000 4.070587 7.812447 7.166465 2.145792 6.834107 2.220041 1.104554 3.191030 3.144925 4.459207 4.522516 2.879846 5.456928 5.522044 2.870895 2.372492 2.967765 0.000000 4.069887 7.814947 7.168545 2.145857 6.836430 2.220178 1.104525 3.192681 3.146388 4.461003 4.524617 2.878793 5.459178 5.524420 2.867782 2.966629 2.372678 1.787065 0.000000 2.280136 3.997308 2.449888 2.885786 2.713352 4.606648 4.312449 3.468401 2.194444 1.090083 3.962768 2.935653 2.192147 3.478171 4.444163 5.312544 5.311076 4.910743 4.912251 0.000000 6.343279 4.834047 5.782208 4.503288 4.664084 2.927512 4.353226 2.174377 3.449117 3.967619 1.094865 5.849125 3.425216 2.178427 6.932186 3.037514 3.038831 4.997248 4.999243 5.057632 0.000000 6.350111 2.402912 3.956649 5.322966 2.674866 4.823765 5.848101 3.438223 3.915353 3.464345 2.198266 6.360933 2.168188 1.092163 7.757793 5.139154 5.139447 6.551474 6.553993 4.355971 2.542802 0.000000 3.179977 8.700500 7.433010 2.801662 7.519163 4.376952 2.867929 4.916702 4.169197 5.083249 6.288631 2.188995 6.403576 6.944599 1.105706 4.736129 5.057647 2.408293 2.994496 5.010814 7.004720 8.028785 0.000000 2.539503 8.743297 7.124196 3.383608 7.478978 5.495607 3.997081 5.712245 4.639058 5.186965 7.023620 2.134803 6.598223 7.417533 1.099173 6.090812 6.088912 3.929316 3.927322 4.780632 7.885232 8.493301 1.794297 0.000000 3.178092 8.699953 7.431963 2.802849 7.518548 4.378846 2.871311 4.917863 4.169790 5.083049 6.289529 2.188756 6.403433 6.944933 1.105733 5.061695 4.735425 3.002718 2.408552 5.010085 7.005877 8.029054 1.785707 1.794201 0.000000 1.0481563 0.4054674 0.2940033 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= 168 168 168 168 169 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5590 LenP2D= 19167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.34D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -720.863216688334 -720.870917406152 -0.007700717818 -718.536089538622 2.334827867530 -721.008861302752 -2.472771764130 -721.152564156516 -0.143702853764 -720.926969740280 0.225594416236 -721.228291832172 -0.301322091892 -721.257414448732 -0.029122616561 -721.260440092794 -0.003025644061 -721.261658969172 -0.001218876378 -721.261697339097 -0.000038369925 -721.261703007983 -0.000005668887 -721.261808345360 -0.000105337376 -721.261807940418 0.000000404942 -721.261808440407 -0.000000499989 -721.261808461328 -0.000000020921 -721.261808670181 -0.000000208853 -721.261808676689 -0.000000006508 -721.261808676871 -0.000000000182 -721.261808676911 -0.000000000039 -721.261808676889 0.000000000022 -721.261808677 21 7.188011524774e+02 -3.612937566624e+03 1.208797457331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77877465e+00 2.44084097e+00 4.03985637e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.040331066 -0.062661353 -0.000052743 0.084585840 0.043366630 -0.000118563 -0.017510025 -0.095863060 0.000123073 -0.001118867 0.009020243 -0.000057194 -0.055102772 0.044662198 -0.000002087 -0.005406892 0.008586544 -0.000026739 -0.006776658 -0.005280043 0.000046299 -0.009693098 -0.012557361 0.000030434 -0.014385356 0.009409321 0.000011724 0.007501753 -0.021135936 0.000010447 0.006673394 0.003274803 -0.000007618 -0.023129638 0.059162981 0.000072680 -0.009310956 0.003195476 -0.000001432 0.014962647 0.008617189 -0.000016980 -0.015538762 -0.009450153 0.000021180 -0.000226888 -0.000625954 -0.000476667 -0.000229170 -0.000629452 0.000487690 0.000558311 -0.000316277 -0.002619127 0.000565886 -0.000327114 0.002607489 0.001457366 0.007463854 -0.000004690 0.000154103 0.003837270 -0.000002927 -0.000549095 -0.002351209 0.000001620 -0.000947527 0.004591976 0.003176699 0.004092779 0.001447643 -0.000012693 -0.000957441 0.004561783 -0.003189876 0.095863060 0.021731317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -721.279376196363 -721.279489926548 -0.000113730185 -721.279462198261 0.000027728287 -721.279491759981 -0.000029561720 -721.279495148022 -0.000003388041 -721.279609710667 -0.000114562645 -721.279608628403 0.000001082264 -721.279609943571 -0.000001315168 -721.279609896320 0.000000047252 -721.279610074349 -0.000000178030 -721.279610096635 -0.000000022285 -721.279610096877 -0.000000000243 -721.279610096916 -0.000000000039 -721.279610096914 0.000000000002 -721.279610097 14 7.180068678933e+02 -3.592243423966e+03 1.198968234616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 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 -18.793459 -18.792760 -18.749479 -14.203955 -14.065851 -10.019707 -9.975639 -9.973247 -9.972616 -9.948138 -9.942696 -9.936502 -9.934547 -9.930829 -9.917277 -1.102310 -0.967003 -0.946752 -0.900170 -0.812948 -0.760472 -0.723370 -0.713192 -0.679696 -0.643268 -0.608095 -0.590829 -0.547289 -0.517484 -0.480646 -0.470012 -0.466333 -0.460925 -0.450273 -0.437970 -0.419183 -0.417063 -0.414062 -0.408380 -0.379510 -0.376072 -0.371196 -0.366110 -0.354660 -0.349479 -0.333035 -0.328060 -0.284140 -0.261953 -0.253392 -0.250081 -0.230947 -0.216729 -0.210517 -0.131524 -0.070222 -0.050064 -0.018256 0.047007 0.048434 0.055474 0.067757 0.074534 0.093192 0.108166 0.111266 0.119414 0.130367 0.133915 0.157748 0.162706 0.168965 0.172071 0.174690 0.178086 0.185077 0.211271 0.213588 0.220417 0.222195 0.228866 0.239426 0.258245 0.270757 0.279810 0.280365 0.287175 0.292175 0.298817 0.310002 0.326044 0.329274 0.335374 0.347601 0.347707 0.366871 0.375348 0.385651 0.388290 0.392522 0.403679 0.427656 0.441057 0.441289 0.450284 0.469152 0.491670 0.500410 0.501585 0.533592 0.539426 0.547267 0.564733 0.593119 0.602756 0.609005 0.650883 0.659055 0.684634 0.685602 0.694774 0.723320 0.734939 0.740011 0.775881 0.781013 0.820735 0.834298 0.858358 0.878775 0.893428 0.916057 0.935757 0.953322 0.972904 0.993867 1.005286 1.038834 1.063187 1.081306 1.086354 1.120367 1.147053 1.162511 1.165538 1.200190 1.268790 1.333850 1.361897 1.372282 1.422047 1.512794 1.557371 1.654794 1.756654 22.261779 22.403328 22.515650 22.531703 22.570600 22.606319 22.620694 22.666299 22.691763 22.763292 31.350675 31.502938 41.456139 41.535190 41.563102 29.116731 29.116866 29.117351 22.046848 22.045054 15.958296 15.954247 15.954488 15.958498 15.953540 15.956338 15.954711 15.954370 15.953166 15.954736 2.497715 2.374666 2.820445 2.040273 1.632827 1.713056 1.638087 1.691129 1.565399 1.885866 1.571792 1.673568 1.562902 1.915413 2.057314 0.958438 1.423960 1.686348 1.748059 1.875112 1.904076 1.710486 1.042689 1.276199 1.423360 1.318323 1.067223 1.137452 2.010204 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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 1.13252 0.85919 0.97293 0.86979 1.23835 1.12365 1.01391 0.36216 0.29783 0.38493 1.13276 0.85883 0.99064 0.92937 0.96969 1.27505 1.04218 0.23821 0.40254 0.37456 1.13277 0.85882 0.99230 0.92996 1.36429 0.88523 1.03529 0.44334 0.18752 0.36792 1.15921 0.83099 0.82368 0.72093 0.94881 0.96618 1.16543 0.10806 0.07506 0.42863 1.15967 0.83045 0.89489 0.65038 0.98277 0.96379 0.95889 0.13421 0.09244 0.31340 1.17423 0.81418 0.72115 0.66933 0.84511 0.90027 0.94325 0.07876 0.15192 0.24660 1.17433 0.81422 0.73411 0.63896 0.89245 0.77073 0.96370 0.10186 0.04575 0.23136 1.17438 0.81388 0.75720 0.41464 0.91903 0.89901 0.77176 -0.05680 -0.11025 0.21196 1.17437 0.81388 0.76304 0.34629 0.83585 0.93620 0.81057 -0.08807 -0.11106 0.20697 1.17432 0.81397 0.75108 0.58724 0.88595 0.98835 0.75630 0.09378 0.19552 0.20541 1.17435 0.81408 0.74901 0.56262 0.90982 0.94634 0.76956 -0.01077 0.18851 0.23789 1.17456 0.81416 0.79339 0.24432 0.91416 0.82594 0.73613 0.04078 0.09695 0.16686 1.17440 0.81393 0.76660 0.38576 0.83562 0.89022 0.84232 -0.14884 -0.21417 0.23264 1.17436 0.81406 0.75324 0.56497 0.96355 0.90192 0.75252 0.16437 0.08970 0.22155 1.17419 0.81428 0.72575 0.72697 0.86162 0.95638 0.92280 0.14946 0.24281 0.19479 0.51005 0.23876 0.51005 0.23872 0.51511 0.24382 0.51511 0.24390 0.49525 0.14584 0.51422 0.23590 0.50646 0.20586 0.50553 0.26267 0.50468 0.22214 0.50549 0.26258 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.255260 -0.213827 -0.197435 -0.226983 0.019107 -0.544789 -0.367476 0.205198 0.311955 -0.451925 -0.341415 0.192748 0.421533 -0.400234 -0.769047 0.251191 0.251230 0.241073 0.240985 0.358903 0.249872 0.287687 0.231792 0.273185 0.231932 0.00000 -2.86449469e+00 2.68213070e+00 4.49796383e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2808 6.8173 0.0011 9.9743 -88.1604 -89.8598 -86.1705 2.7846 -0.0045 -0.0022 -0.0968 -1.7963 1.8931 2.7846 -0.0045 -0.0022 -120.3900 52.2319 -0.0722 -0.2299 27.6794 0.0119 4.7170 -4.5948 -0.0437 -0.0086 -3330.5959 -1296.3096 -103.9307 123.5445 0.7151 9.1832 0.2484 0.6469 0.3003 -743.7394 -516.1406 -232.6437 0.0642 0.1438 -15.5597 0 -721.2796101 7.272E-9 1.612E-4 -0.0719599,-1.335484,1.4074439,2.0702837,-0.0033671,-0.0016674 C01 [X(C10H10N2O3)] -2.8644947 2.6821307 0.0004498 @ 0.000099883 -0.000080428 0.000035454 -0.000059738 -0.000048025 0.000006108 0.000055696 0.000029960 0.000006150 -0.000002763 0.000012354 0.000016073 -0.000312665 0.000220096 -0.000013946 0.000038829 -0.000090763 0.000005663 -0.000152868 0.000171613 0.000004165 -0.000237285 0.000003983 -0.000001362 0.000112427 -0.000112064 0.000001749 -0.000431878 0.000114339 0.000003953 0.000274602 0.000015071 0.000001239 -0.000042510 -0.000015289 -0.000088617 0.000880223 -0.000553942 -0.000003126 -0.000327920 0.000209571 0.000002294 0.000186194 0.000135651 0.000025306 0.000007063 0.000040753 -0.000014001 0.000008601 0.000037754 0.000008906 0.000035622 -0.000057250 -0.000059757 0.000036549 -0.000058430 0.000062482 -0.000053199 0.000058092 -0.000002181 0.000039945 0.000041588 0.000000128 0.000064464 0.000012021 -0.000000738 -0.000071314 -0.000005377 0.000037689 -0.000086255 -0.000075837 0.000001815 -0.000061704 -0.000005444 -0.000035444 196.11859999999996 AuxInfo=1/0/N:15,11,14,6,7,10,12,8,13,9,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s4s8;s9;s8;s1s4;s5s10;s11s13;s12;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000258566 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,11,14,6,7,10,12,8,13,9,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s4s8;s9;s8;s1s4;s5s10;s11s13;s12;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13990.inp" -scrdir="/scratch/" chk=000258566-Freq.chk nprocshared=4 mem=3GB #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 000258566 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000889 0.000163 0.004803 0.001641 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.972520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.9886758030 170 400 170 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 196.11859999999996 AuxInfo=1/0/N:15,11,14,6,7,10,12,8,13,9,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s4s8;s9;s8;s1s4;s5s10;s11s13;s12;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.276035 0.000000 4.584700 2.279462 0.000000 2.330706 6.138552 5.224209 0.000000 4.993483 1.293155 1.289664 5.035449 0.000000 4.747021 6.512398 6.440193 2.433610 5.768351 0.000000 3.718521 7.122220 6.534733 1.499442 6.154396 1.560458 0.000000 4.275236 4.995260 5.013176 2.329246 4.265502 1.519270 2.429595 0.000000 2.896584 4.782938 4.172951 1.423071 3.760652 2.413312 2.399349 1.421886 0.000000 2.894901 3.650242 2.764551 2.554074 2.488634 3.756665 3.777823 2.470835 1.410857 0.000000 5.321279 4.174371 4.811851 3.654676 3.781085 2.640723 3.813083 1.404054 2.454858 2.872763 0.000000 1.266704 6.749968 5.381755 1.402198 5.525460 3.792960 2.562421 3.681842 2.513513 3.121769 4.933205 0.000000 4.287554 2.385082 2.385637 3.770192 1.488214 4.281506 4.748205 2.777360 2.398247 1.414041 2.427456 4.515337 0.000000 5.336333 2.761708 3.648423 4.230938 2.488402 3.893253 4.803092 2.433585 2.823955 2.493021 1.413137 5.283194 1.412135 0.000000 2.448633 8.268652 6.879566 2.482534 7.049162 4.431870 2.911705 4.775067 3.845893 4.629189 6.131435 1.524077 6.005480 6.668020 0.000000 5.467282 6.969007 7.047894 3.197800 6.313995 1.104664 2.217189 2.180312 3.170531 4.443243 3.000575 4.497992 4.846388 4.307876 5.023095 0.000000 5.464829 6.968540 7.046751 3.196287 6.313228 1.104681 2.217193 2.180165 3.169405 4.442080 3.001086 4.495925 4.845735 4.307907 5.020883 1.776714 0.000000 4.070587 7.812447 7.166465 2.145791 6.834106 2.220041 1.104554 3.191030 3.144924 4.459206 4.522516 2.879846 5.456928 5.522044 2.870895 2.372492 2.967766 0.000000 4.069887 7.814947 7.168545 2.145857 6.836430 2.220177 1.104524 3.192680 3.146388 4.461002 4.524617 2.878793 5.459178 5.524420 2.867782 2.966628 2.372678 1.787065 0.000000 2.280136 3.997309 2.449888 2.885786 2.713352 4.606647 4.312449 3.468401 2.194444 1.090083 3.962768 2.935653 2.192147 3.478171 4.444163 5.312543 5.311076 4.910743 4.912250 0.000000 6.343280 4.834046 5.782209 4.503288 4.664084 2.927513 4.353226 2.174378 3.449117 3.967619 1.094865 5.849125 3.425217 2.178426 6.932186 3.037515 3.038831 4.997248 4.999244 5.057632 0.000000 6.350111 2.402912 3.956649 5.322966 2.674866 4.823765 5.848101 3.438223 3.915353 3.464345 2.198265 6.360933 2.168188 1.092163 7.757792 5.139154 5.139447 6.551474 6.553992 4.355970 2.542802 0.000000 3.179976 8.700500 7.433010 2.801661 7.519162 4.376952 2.867929 4.916701 4.169196 5.083248 6.288631 2.188994 6.403576 6.944599 1.105706 4.736129 5.057647 2.408293 2.994496 5.010814 7.004720 8.028784 0.000000 2.539503 8.743298 7.124196 3.383608 7.478978 5.495606 3.997081 5.712245 4.639058 5.186965 7.023621 2.134803 6.598224 7.417534 1.099173 6.090811 6.088912 3.929316 3.927322 4.780632 7.885232 8.493301 1.794296 0.000000 3.178092 8.699953 7.431963 2.802849 7.518548 4.378846 2.871311 4.917863 4.169790 5.083049 6.289530 2.188756 6.403434 6.944934 1.105733 5.061695 4.735426 3.002718 2.408552 5.010085 7.005878 8.029054 1.785706 1.794200 0.000000 C10H10N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,11,14,6,7,10,12,8,13,9,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s4s8;s9;s8;s1s4;s5s10;s11s13;s12;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0481562 0.4054673 0.2940032 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= 6105 NPrTT= 31720 LenC2= 5590 LenP2D= 19167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.34D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -720.859199523312 -720.877753944811 -0.018554421500 -718.566010248739 2.311743696072 -720.983747880123 -2.417737631384 -721.031976990597 -0.048229110473 -721.141329750605 -0.109352760008 -721.197561422649 -0.056231672044 -721.261559924089 -0.063998501440 -721.277577738585 -0.016017814496 -721.279166917875 -0.001589179290 -721.279346682569 -0.000179764693 -721.279389782648 -0.000043100079 -721.279409863505 -0.000020080857 -721.279443852996 -0.000033989491 -721.279464213832 -0.000020360837 -721.279467620861 -0.000003407028 -721.279600934868 -0.000133314007 -721.279600953449 -0.000000018582 -721.279600347641 0.000000605808 -721.279601148635 -0.000000800994 -721.279601224176 -0.000000075541 -721.279601229735 -0.000000005559 -721.279601229904 -0.000000000169 -721.279601229980 -0.000000000076 -721.279601229951 0.000000000029 -721.279601230 25 7.180068989170e+02 -3.592243388088e+03 1.198968212138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147926. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 5.10D+02 1.06D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 3.99D+02 6.99D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 1.17D+00 1.24D-01. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 1.44D-03 4.94D-03. 59 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 3.13D-07 5.83D-05. 14 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 2.62D-11 8.45D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 5.24D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.438 0.298 156.781 -0.001 0.004 63.157 366.416 -10.079 384.066 -0.015 0.017 100.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1136.500S 2018-02-22T01:24:48.000+01:00 -18.79346 -18.79276 -18.74948 -14.20395 -14.06585 -10.01971 -9.97564 -9.97325 -9.97262 -9.94814 -9.94270 -9.93650 -9.93455 -9.93083 -9.91728 -1.10231 -0.96700 -0.94675 -0.90017 -0.81295 -0.76047 -0.72337 -0.71319 -0.67969 -0.64327 -0.60810 -0.59083 -0.54729 -0.51748 -0.48065 -0.47001 -0.46633 -0.46092 -0.45027 -0.43797 -0.41918 -0.41706 -0.41406 -0.40838 -0.37951 -0.37607 -0.37120 -0.36611 -0.35466 -0.34948 -0.33304 -0.32806 -0.28414 -0.26195 -0.25339 -0.25008 -0.23095 -0.21673 -0.21052 -0.13152 -0.07022 -0.05006 -0.01826 0.04701 0.04843 0.05547 0.06776 0.07453 0.09319 0.10817 0.11127 0.11942 0.13037 0.13392 0.15775 0.16270 0.16896 0.17207 0.17469 0.17809 0.18508 0.21127 0.21359 0.22042 0.22219 0.22887 0.23943 0.25825 0.27076 0.27981 0.28036 0.28718 0.29217 0.29882 0.31000 0.32604 0.32927 0.33536 0.34760 0.34771 0.36687 0.37535 0.38565 0.38830 0.39252 0.40368 0.42766 0.44106 0.44129 0.45028 0.46915 0.49167 0.50040 0.50159 0.53359 0.53943 0.54727 0.56473 0.59312 0.60276 0.60901 0.65087 0.65905 0.68464 0.68560 0.69478 0.72331 0.73495 0.74001 0.77588 0.78102 0.82073 0.83430 0.85836 0.87878 0.89343 0.91606 0.93576 0.95332 0.97290 0.99387 1.00529 1.03883 1.06319 1.08131 1.08635 1.12036 1.14705 1.16251 1.16554 1.20019 1.26879 1.33385 1.36189 1.37228 1.42205 1.51279 1.55737 1.65480 1.75666 22.26178 22.40333 22.51565 22.53170 22.57060 22.60632 22.62069 22.66630 22.69176 22.76329 31.35068 31.50294 41.45614 41.53519 41.56310 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.255250 -0.213828 -0.197433 -0.226959 0.019104 -0.544794 -0.367476 0.205190 0.311945 -0.451909 -0.341427 0.192732 0.421538 -0.400218 -0.769036 0.251191 0.251230 0.241070 0.240983 0.358906 0.249873 0.287679 0.231785 0.273180 0.231925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C C C C C C C -0.255250 -0.213828 -0.197433 -0.226959 0.019104 -0.042373 0.114577 0.205190 0.311945 -0.093004 -0.091554 0.192732 0.421538 -0.112539 -0.032145 0.00000 2.89754730e+00 2.64640729e+00 -5.12974283e-04 1.94438250e+02 2.97618560e-01 1.56780612e+02 -1.01737712e-03 4.46748840e-03 6.31565076e+01 -50.5016 -8.9582 -6.3561 -3.1950 0.0004 0.0005 0.0006 47.9066 70.6711 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.3120 47.9051 70.6467 89.7993 118.9988 129.0085 137.6058 230.7649 263.2568 296.8035 315.3966 338.4299 399.2335 434.0938 500.8246 524.9390 538.4770 551.8817 584.7743 622.9005 662.2531 702.2722 713.0627 736.2138 770.4658 823.6982 852.1534 858.1240 931.0043 952.4407 972.7434 994.1832 1018.8461 1029.0364 1048.1705 1061.3144 1098.1353 1125.6649 1170.9126 1181.7527 1211.6020 1229.0990 1229.3393 1244.3894 1283.7513 1321.5313 1364.9523 1370.4717 1380.0470 1421.5855 1438.2478 1445.6247 1459.2740 1466.6455 1479.9217 1492.1403 1589.4076 1606.0968 1620.2233 2987.1041 2998.5047 3010.9506 3044.6155 3068.3890 3070.8571 3137.1054 3148.6355 3191.6805 3213.7267 1.8330 11.2761 2.8655 4.3255 1.2057 7.8594 4.9045 6.4616 4.4770 4.5725 4.7404 5.7968 7.3508 3.0754 5.8630 4.6859 4.1519 4.7213 3.6305 5.5636 6.8098 5.1343 2.8737 6.9712 6.3583 1.3890 1.3702 5.8263 3.2784 1.4095 1.3381 2.8738 1.9948 1.6747 1.7473 2.1016 2.8428 2.6365 2.2246 1.1592 9.6535 1.1910 1.7624 1.5907 2.1214 1.7263 2.7446 5.5328 1.4406 4.7113 4.7649 1.0973 1.2071 1.0483 2.0318 1.3277 7.3705 8.3388 8.0244 1.0388 1.0580 1.0611 1.1057 1.1053 1.0979 1.0981 1.0912 1.0945 1.0934 0.0027 0.0152 0.0084 0.0206 0.0101 0.0771 0.0547 0.2027 0.1828 0.2373 0.2778 0.3912 0.6903 0.3414 0.8664 0.7608 0.7093 0.8472 0.7315 1.2719 1.7597 1.4919 0.8609 2.2262 2.2238 0.5553 0.5862 2.5278 1.6742 0.7534 0.7460 1.6735 1.2200 1.0448 1.1311 1.3948 2.0198 1.9683 1.7970 0.9538 8.3494 1.0601 1.5693 1.4513 2.0599 1.7763 3.0128 6.1225 1.6165 5.6096 5.8073 1.3511 1.5145 1.3285 2.6218 1.7417 10.9703 12.6735 12.4112 5.4612 5.6044 5.6676 6.0391 6.1311 6.0999 6.3669 6.3738 6.5694 6.6532 0.7161 0.0374 3.7262 0.1083 0.0095 0.3634 0.4648 7.3606 6.7487 1.7443 0.1602 1.0658 2.4318 6.0877 3.8685 3.0277 0.1247 8.3155 1.0758 12.1025 4.9310 13.2583 11.5866 10.5794 14.4484 4.9460 28.9146 11.0258 3.1571 33.2333 2.4545 6.1032 14.3491 3.9845 3.7043 29.0360 23.5759 13.3394 23.2783 0.2607 255.9221 6.0329 24.0807 52.9996 36.3072 167.5715 167.0645 25.0186 83.5059 59.8832 110.5608 23.9074 18.5031 23.3685 108.2732 74.0894 148.8255 40.7400 12.0110 5.4568 28.5737 43.0540 0.8568 24.7577 19.1157 6.5974 10.7686 2.4183 19.1048 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.24 -0.30 -0.02 0.24 -0.30 0.28 -0.03 0.42 -0.28 0.03 0.42 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 -0.02 -0.17 -0.10 0.00 0.00 0.18 0.02 0.17 -0.10 0.00 0.00 0.11 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.02 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