Gaussian 09 GINC-KIMIK2125 CBGUSER 000077350 EM64L-G09RevD.01 9-Jun-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 232.15069999999992 0 1 AuxInfo=1/0/N:15,16,11,12,17,18,8,9,6,7,13,14,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s3s4s5;s6;s7;s1s8;s2s9;s11;s12;s13s15;s14s16;s4;s5;s8;s9;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25115.inp" -scrdir="/scratch/" chk=000077350.chk nprocshared=8 mem=31GB #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 000077350 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 18 13 29 14 30 10 6 10 19 7 10 20 8 11 9 12 13 21 14 22 15 23 16 24 17 18 17 25 18 26 27 28 1.361 0.9727 1.3609 0.9727 1.2268 1.3952 1.4164 1.0171 1.415 1.4041 1.0168 1.3948 1.395 1.3852 1.3852 1.395 1.0877 1.395 1.0869 1.3947 1.0806 1.3947 1.0796 1.3949 1.3949 1.3948 1.0862 1.395 1.0862 1.0867 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 10 7 7 10 4 4 8 5 5 9 6 6 13 7 7 14 3 3 4 6 6 15 7 7 16 1 1 8 2 2 9 11 11 17 12 12 18 13 13 15 14 14 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 30 10 19 19 10 20 20 8 11 11 9 12 12 13 21 21 14 22 22 4 5 5 15 23 23 16 24 24 8 17 17 9 18 18 17 25 25 18 26 26 15 27 27 16 28 28 108.9018 108.8993 128.6131 115.4478 115.939 127.9818 115.4162 116.602 119.9907 120.0105 119.9988 119.284 119.3007 121.4152 119.9974 120.4523 119.5503 119.2905 120.9619 119.7475 124.7018 125.3393 109.9589 120.0034 124.4915 115.505 119.2979 125.2989 115.4032 120.0114 119.9968 119.9918 120.0111 119.996 119.993 120.0008 120.0717 119.9275 119.9975 120.0844 119.9181 120.0078 120.7187 119.2735 120.006 120.7192 119.2748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 10 10 19 19 6 6 19 19 10 10 20 20 7 7 20 20 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 1 1 8 8 2 2 9 9 11 11 25 25 12 12 26 26 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 14 14 6 6 6 6 10 10 10 10 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 8 17 9 18 8 11 8 11 3 5 3 5 9 12 9 12 3 4 3 4 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 1 17 1 17 2 18 2 18 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 28 -179.9962 0.0025 179.9964 -0.0046 179.9157 -0.0036 -0.0576 -179.977 0.0004 179.9991 179.9737 -0.0276 179.9649 0.053 -0.0454 -179.9573 -0.0045 179.9968 -179.994 0.0073 -179.9146 0.0606 0.0047 179.98 179.9194 -0.0826 0.0 179.998 -179.9112 0.0691 -0.0012 179.979 179.9112 -0.0817 0.0012 -179.9916 179.9845 -0.0142 0.009 -179.9897 179.9902 -0.0089 0.0097 -179.9894 0.0048 179.9979 -179.9934 -0.0003 0.0089 179.9973 -179.9976 -0.0092 -179.9797 0.0031 0.019 -179.9982 -179.9801 0.0008 0.019 179.9998 -0.0142 -179.9973 179.9926 0.0096 -0.019 179.9999 179.9926 0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7283 LenP2D= 23931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01475 0.01493 0.01557 0.01568 0.01611 0.01638 0.01756 0.02032 0.02033 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02163 0.02165 0.02183 0.02208 0.02208 0.02216 0.02227 0.02271 0.13085 0.15492 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16028 0.16897 0.20678 0.21921 0.22026 0.22243 0.22903 0.23497 0.23499 0.23830 0.24455 0.24959 0.25000 0.25007 0.26169 0.35083 0.35121 0.35172 0.35200 0.35226 0.35254 0.35663 0.35983 0.37398 0.39757 0.42343 0.42541 0.42766 0.43017 0.44437 0.44827 0.44905 0.45127 0.45517 0.46390 0.46466 0.46480 0.46494 0.46902 0.47615 0.49210 0.52592 0.52698 0.52827 0.52919 0.56975 0.88517 RFO step: Lambda=-2.10829483D-06. 1 2 3 0.00165324 0.00000130 0.00000000 0.00000074 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.66010 1.86913 2.65979 1.86911 2.38788 2.68879 2.66049 1.93142 2.68887 2.65999 1.93145 2.68241 2.68752 2.68253 2.68740 2.66075 2.07164 2.66076 2.07166 2.66477 2.05963 2.66484 2.05969 2.67553 2.67560 2.66782 2.07042 2.66772 2.07039 2.07324 2.07329 1.93071 1.93091 2.23076 1.99676 2.05567 2.23045 1.99664 2.05609 2.03251 2.15589 2.09479 2.03261 2.15562 2.09495 2.09301 2.12279 2.06739 2.09289 2.12284 2.06745 2.16651 2.16638 1.95029 2.07232 2.08901 2.12186 2.07229 2.08891 2.12199 2.02970 2.14344 2.11005 2.02979 2.14346 2.10993 2.12987 2.07352 2.07980 2.12973 2.07357 2.07988 2.06634 2.10852 2.10833 2.06657 2.10834 2.10828 -3.14158 0.00002 3.14156 -0.00002 3.14142 -0.00011 -0.00013 3.14153 0.00006 3.14155 -3.14158 -0.00009 -3.14153 0.00016 0.00004 -3.14146 -0.00007 -3.14156 3.14155 0.00006 -3.14156 0.00001 -0.00003 3.14154 3.14156 -0.00002 0.00003 -3.14154 -3.14153 0.00007 -0.00003 3.14157 3.14153 -0.00007 0.00003 -3.14157 -3.14158 0.00000 0.00003 -3.14158 -3.14159 -0.00001 0.00000 3.14158 0.00000 3.14159 3.14157 -0.00003 -0.00001 3.14159 -3.14159 0.00001 -3.14157 -0.00001 0.00004 -3.14159 -3.14157 -0.00002 0.00003 3.14159 -0.00004 3.14159 3.14156 0.00000 -0.00002 -3.14158 3.14156 0.00000 0.00002 -0.00012 0.00011 -0.00012 0.00042 -0.00012 -0.00026 0.00008 -0.00008 -0.00007 0.00006 -0.00024 -0.00001 -0.00029 0.00004 0.00005 0.00000 0.00005 -0.00001 -0.00006 0.00004 -0.00007 0.00001 -0.00013 -0.00016 0.00022 -0.00003 0.00024 -0.00003 0.00000 -0.00001 -0.00018 -0.00020 -0.00009 0.00001 0.00008 0.00006 -0.00004 -0.00002 0.00021 -0.00035 0.00014 0.00012 -0.00021 0.00010 -0.00011 0.00008 0.00004 -0.00008 0.00005 0.00002 -0.00009 0.00004 0.00005 0.00003 0.00004 -0.00007 0.00003 0.00006 -0.00009 -0.00001 -0.00006 0.00007 -0.00002 -0.00007 0.00009 -0.00016 0.00011 0.00005 -0.00014 0.00010 0.00003 0.00003 0.00005 -0.00008 -0.00001 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00013 -0.00006 0.00017 -0.00005 0.00004 -0.00001 -0.00025 -0.00006 -0.00006 -0.00018 -0.00006 -0.00021 -0.00011 -0.00027 -0.00014 0.00002 -0.00014 -0.00001 -0.00013 -0.00028 -0.00008 -0.00033 -0.00007 -0.00027 -0.00027 -0.00002 -0.00006 0.00001 -0.00006 -0.00015 -0.00016 0.00029 0.00029 0.00015 -0.00009 -0.00006 -0.00004 0.00009 -0.00005 0.00043 -0.00043 0.00000 0.00048 -0.00052 0.00004 -0.00006 0.00009 -0.00003 -0.00008 0.00009 -0.00001 -0.00011 -0.00026 0.00037 0.00013 0.00020 -0.00034 0.00011 0.00022 -0.00033 0.00039 -0.00036 -0.00003 0.00039 -0.00037 -0.00002 -0.00019 0.00013 0.00006 -0.00016 0.00010 0.00007 0.00014 0.00009 -0.00023 0.00010 0.00011 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00006 0.00004 0.00000 -0.00002 -0.00006 -0.00006 0.00001 0.00000 0.00005 0.00003 -0.00001 -0.00002 -0.00005 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00007 -0.00021 0.00024 -0.00021 0.00058 -0.00015 -0.00062 0.00023 -0.00005 -0.00010 0.00020 -0.00051 0.00010 -0.00056 0.00027 0.00010 0.00007 0.00010 0.00005 0.00001 0.00015 0.00000 0.00003 -0.00020 -0.00026 0.00058 -0.00006 0.00061 -0.00004 0.00009 0.00006 -0.00145 -0.00159 -0.00019 -0.00013 0.00032 0.00078 -0.00046 -0.00032 0.00048 -0.00100 0.00053 0.00001 -0.00027 0.00026 -0.00058 0.00043 0.00015 -0.00039 0.00031 0.00007 -0.00028 0.00044 -0.00017 0.00010 0.00006 -0.00017 0.00017 0.00015 -0.00031 -0.00033 -0.00007 0.00040 -0.00036 -0.00010 0.00047 -0.00056 0.00049 0.00007 -0.00043 0.00045 -0.00002 0.00011 0.00032 -0.00043 -0.00007 0.00043 -0.00036 0.00002 -0.00001 0.00003 0.00000 0.00013 -0.00003 0.00013 -0.00003 -0.00018 0.00021 -0.00017 0.00022 0.00009 -0.00008 0.00005 -0.00012 0.00016 -0.00023 0.00020 -0.00019 -0.00012 -0.00008 0.00004 0.00007 0.00012 0.00011 -0.00005 -0.00006 -0.00011 -0.00009 0.00005 0.00007 0.00011 0.00010 -0.00006 -0.00007 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00007 -0.00001 -0.00004 0.00002 -0.00006 0.00000 0.00005 0.00000 0.00005 0.00000 0.00006 0.00000 0.00005 -0.00001 0.00021 -0.00027 0.00041 -0.00026 0.00062 -0.00016 -0.00087 0.00017 -0.00011 -0.00028 0.00014 -0.00071 -0.00001 -0.00083 0.00013 0.00012 -0.00006 0.00010 -0.00008 -0.00027 0.00007 -0.00033 -0.00004 -0.00047 -0.00053 0.00055 -0.00013 0.00063 -0.00010 -0.00006 -0.00009 -0.00116 -0.00130 -0.00004 -0.00022 0.00026 0.00074 -0.00037 -0.00037 0.00090 -0.00144 0.00053 0.00049 -0.00079 0.00030 -0.00065 0.00053 0.00012 -0.00046 0.00040 0.00006 -0.00038 0.00018 0.00020 0.00024 0.00027 -0.00050 0.00028 0.00036 -0.00065 0.00007 -0.00043 0.00036 0.00002 -0.00047 0.00044 -0.00075 0.00061 0.00013 -0.00059 0.00055 0.00005 0.00026 0.00041 -0.00067 0.00003 0.00054 -0.00057 0.00002 -0.00001 0.00003 0.00000 0.00009 -0.00001 0.00009 -0.00001 -0.00018 0.00019 -0.00018 0.00019 0.00003 -0.00007 0.00000 -0.00010 0.00016 -0.00021 0.00019 -0.00019 -0.00006 -0.00005 0.00004 0.00005 0.00006 0.00005 -0.00004 -0.00006 -0.00006 -0.00006 0.00004 0.00004 0.00006 0.00006 -0.00005 -0.00005 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 2.66030 1.86886 2.66020 1.86885 2.38850 2.68863 2.65961 1.93159 2.68876 2.65971 1.93159 2.68170 2.68751 2.68171 2.68753 2.66087 2.07158 2.66086 2.07158 2.66450 2.05970 2.66452 2.05965 2.67506 2.67507 2.66838 2.07029 2.66835 2.07029 2.07318 2.07320 1.92956 1.92961 2.23071 1.99654 2.05593 2.23119 1.99627 2.05572 2.03341 2.15445 2.09532 2.03311 2.15483 2.09525 2.09236 2.12331 2.06751 2.09243 2.12323 2.06752 2.16612 2.16656 1.95050 2.07256 2.08927 2.12136 2.07257 2.08927 2.12134 2.02976 2.14301 2.11041 2.02982 2.14300 2.11037 2.12912 2.07413 2.07993 2.12914 2.07412 2.07993 2.06660 2.10892 2.10766 2.06660 2.10887 2.10771 -3.14156 0.00001 3.14158 -0.00002 3.14151 -0.00012 -0.00004 3.14152 -0.00012 -3.14144 3.14143 0.00010 -3.14149 0.00009 0.00005 -3.14156 0.00009 3.14141 -3.14145 -0.00013 3.14157 -0.00003 0.00001 3.14159 -3.14157 0.00003 -0.00001 3.14159 -3.14159 0.00001 0.00002 -3.14157 3.14159 -0.00002 -0.00001 3.14157 3.14158 0.00001 0.00000 -3.14158 3.14158 0.00000 -0.00001 3.14159 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00001 -0.00001 3.14159 0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000089 0.007407 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.065147e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 18 13 29 14 30 10 6 10 19 7 10 20 8 11 9 12 13 21 14 22 15 23 16 24 17 18 17 25 18 26 27 28 1.4077 0.9891 1.4075 0.9891 1.2636 1.4228 1.4079 1.0221 1.4229 1.4076 1.0221 1.4195 1.4222 1.4195 1.4221 1.408 1.0963 1.408 1.0963 1.4101 1.0899 1.4102 1.0899 1.4158 1.4159 1.4118 1.0956 1.4117 1.0956 1.0971 1.0971 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 13 14 6 6 10 7 7 10 4 4 8 5 5 9 6 6 13 7 7 14 3 3 4 6 6 15 7 7 16 1 1 8 2 2 9 11 11 17 12 12 18 13 13 15 14 14 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 30 10 19 19 10 20 20 8 11 11 9 12 12 13 21 21 14 22 22 4 5 5 15 23 23 16 24 24 8 17 17 9 18 18 17 25 25 18 26 26 15 27 27 16 28 28 110.6217 110.6332 127.8129 114.4058 117.7813 127.7956 114.3991 117.8053 116.4543 123.5232 120.0225 116.46 123.508 120.032 119.9205 121.6267 118.4528 119.914 121.6296 118.4564 124.1317 124.1247 111.7436 118.735 119.6913 121.5737 118.7334 119.6857 121.5809 116.293 122.8103 120.8967 116.2985 122.8114 120.8901 122.0326 118.8039 119.1635 122.0246 118.8068 119.1686 118.3926 120.809 120.7983 118.406 120.7987 120.7953 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D63 D64 D65 D66 D67 29 29 30 30 10 10 19 19 6 6 19 19 10 10 20 20 7 7 20 20 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 1 1 8 8 2 2 9 9 11 11 25 25 12 12 26 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 14 14 6 6 6 6 10 10 10 10 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 8 17 9 18 8 11 8 11 3 5 3 5 9 12 9 12 3 4 3 4 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 1 17 1 17 2 18 2 18 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 -179.9993 0.0014 179.9979 -0.0013 179.9902 -0.0061 -0.0074 179.9964 0.0034 -180.0025 180.0009 -0.005 -179.9961 0.0093 0.0024 -179.9922 -0.004 180.0019 -180.0025 0.0034 180.0019 0.0007 -0.0018 179.9971 -180.0021 -0.0009 0.0018 180.003 -179.9963 0.0038 -0.0015 -180.0014 179.9964 -0.0043 0.002 180.0013 180.0005 -0.0002 0.0016 -179.9991 180.0003 -0.0005 0.0003 179.9994 0.0001 -180.0002 179.9989 -0.0014 -0.0005 -180.0002 -179.9999 0.0004 -179.9987 -0.0004 0.0021 180.0003 180.0011 -0.0009 0.0019 180.0 -0.002 179.9997 -180.0017 0.0001 -0.0014 -179.9995 -180.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:15,16,11,12,17,18,8,9,6,7,13,14,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s3s4s5;s6;s7;s1s8;s2s9;s11;s12;s13s15;s14s16;s4;s5;s8;s9;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.665400 0.000000 6.624467 6.610632 0.000000 4.803047 7.073011 2.342980 0.000000 7.071166 4.803140 2.338628 2.309804 0.000000 3.658625 8.457482 2.986572 1.395180 3.668812 0.000000 8.475072 3.643716 2.986690 3.687058 1.414997 5.001702 0.000000 2.386961 9.354320 4.366399 2.416118 4.693376 1.394844 6.092027 0.000000 9.353710 2.386919 4.354748 4.694858 2.416251 6.074313 1.385151 7.012200 0.000000 6.142192 6.126005 1.226800 1.416360 1.404086 2.533570 2.533583 3.770493 3.755010 0.000000 4.150729 9.104413 2.835762 2.416467 4.342119 1.394967 5.493624 2.416032 6.731600 2.978498 0.000000 9.100776 4.150805 2.817577 4.337525 2.416481 5.473835 1.385178 6.727570 2.416098 2.958717 5.625901 0.000000 1.360969 10.716383 5.322966 3.690805 5.999182 2.416067 7.373787 1.395027 8.358425 4.946463 2.789760 7.889660 0.000000 10.715410 1.360946 5.308258 5.999591 3.690918 7.355404 2.399040 8.357858 1.395007 4.929085 7.892522 2.789859 9.684900 0.000000 3.658431 10.498658 4.160301 3.690806 5.728293 2.415974 6.887383 2.789791 8.124171 4.372656 1.394711 6.973779 2.416022 9.286016 0.000000 10.495071 3.658585 4.141292 5.724038 3.690861 6.867594 2.398905 8.120265 2.789883 4.352879 6.973113 1.394720 9.283083 2.416184 8.298000 0.000000 2.386672 11.233707 5.239594 4.184851 6.432788 2.789671 7.715670 2.416047 8.847360 5.188200 2.415775 7.995648 1.394898 10.098602 1.394775 9.361146 0.000000 11.231431 2.386661 5.222042 6.430801 4.184983 7.696339 2.769986 8.845103 2.416061 5.168993 7.996571 2.415908 10.097098 1.394919 9.362449 1.394966 10.327500 0.000000 4.833494 6.833245 3.201653 1.017073 2.375327 2.049493 3.781242 2.545965 4.527780 2.073822 3.304812 4.705443 3.935147 5.902940 4.463547 6.040055 4.712196 6.544778 0.000000 6.833608 4.832996 3.201176 2.380593 1.016799 3.766234 2.066666 4.529350 2.545474 2.069767 4.712473 3.304345 5.905028 3.934631 6.046369 4.463065 6.548977 4.711704 2.000405 0.000000 2.622491 9.111342 4.902716 2.657328 4.703176 2.160212 6.116311 1.087692 6.851490 4.072604 3.404795 6.948133 2.150782 8.235709 3.877458 8.316030 3.398734 8.884360 2.344967 4.307044 0.000000 9.108483 2.625534 4.891008 4.703408 2.653722 6.096605 2.156188 6.849579 1.086919 4.057155 6.949959 3.402806 8.234054 2.152234 8.317462 3.876795 8.884170 3.399370 4.304515 2.340809 6.524000 0.000000 5.228685 8.722482 2.161624 2.723276 4.133780 2.195645 5.079031 3.423069 6.405305 2.732616 1.080598 4.966232 3.867962 7.444801 2.100194 6.249569 3.362540 7.378219 3.726073 4.719657 4.338121 6.787326 0.000000 8.719716 5.227612 2.144088 4.128659 2.724436 5.061509 2.193711 6.401689 3.422722 2.716317 4.966511 1.079563 7.442642 3.866922 6.250954 2.098222 7.378109 3.360972 4.712533 3.726786 6.785857 4.335605 4.176802 0.000000 4.536575 11.104136 4.565628 4.568330 6.421490 3.400802 7.462043 3.875998 8.762654 5.024899 2.154831 7.360391 3.399853 9.840666 1.086208 8.615398 2.153355 9.775336 5.419699 6.857620 4.963661 9.059573 2.404546 6.523708 0.000000 11.099823 4.536667 4.546135 6.415984 4.568516 7.442502 3.385638 8.757818 3.876127 5.005714 7.358308 2.155004 9.836840 3.399976 8.614196 1.086245 9.773029 2.153457 6.850454 5.419362 9.057360 4.963036 6.520720 2.402603 8.801500 0.000000 2.641782 12.315715 6.230773 5.271529 7.513391 3.876356 8.783451 3.405710 9.928969 6.251737 3.395660 9.016472 2.162285 11.171473 2.146806 10.368616 1.086747 11.369315 5.784092 7.634949 4.301733 9.970732 4.240936 8.353529 2.468094 10.734276 0.000000 12.313226 2.641733 6.212495 7.511100 5.271543 8.763919 3.856553 9.926469 3.405609 6.232263 9.016788 3.395685 11.169668 2.162211 10.369347 2.146893 11.368878 1.086629 7.630690 5.783481 9.970825 4.302847 8.352859 4.239088 10.735932 2.468111 12.401400 0.000000 0.972675 12.534338 7.214712 5.574737 7.873389 4.327893 9.261759 3.188151 10.199616 6.856212 4.559526 9.801657 1.912068 11.545441 3.779218 11.195145 2.390835 11.997679 5.705208 7.702773 3.566912 10.002088 5.605576 9.343982 4.481913 11.741637 2.217975 13.073050 0.000000 12.533973 0.972745 7.199428 7.874440 5.574865 9.243663 4.310954 10.199709 3.188153 6.838991 9.804541 4.559610 11.545936 1.912071 11.198085 3.779355 11.999408 2.390782 7.701782 5.704742 10.004592 3.569837 9.345870 5.604228 11.745293 4.481946 13.075035 2.217892 13.386501 0.000000 1.5731124 0.1397752 0.1283693 -10.04170 -9.96819 -9.96593 -9.95499 -9.95359 -9.90303 -9.90281 -9.90099 -9.90074 -9.89841 -9.89595 -9.88456 -9.88304 -0.99566 -0.99369 -0.99064 -0.88964 -0.86463 -0.78538 -0.77245 -0.70054 -0.68544 -0.68011 -0.66646 -0.60832 -0.57988 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2.168147 7.016215 5.479285 9.183760 5.001985 6.717862 2.509102 9.124752 0.000000 2.751061 12.429153 6.367464 5.360852 7.633414 3.940204 8.906975 3.452340 10.047519 6.366513 3.460708 9.240247 2.190750 11.329563 2.186955 10.628526 1.097112 11.611228 5.816445 7.778449 4.339988 10.060925 4.365675 8.542820 2.507432 11.040696 0.000000 12.428720 2.750855 6.366094 7.633140 5.360714 8.906632 3.940006 10.047075 3.452272 6.365774 9.240235 3.460638 11.329207 2.190695 10.628523 2.186896 11.611232 1.097138 7.778102 5.816335 10.060367 4.339977 8.543113 4.365731 11.040824 2.507419 12.670065 0.000000 0.989101 12.527605 7.360594 5.638343 7.945951 4.427292 9.345438 3.232748 10.245244 6.943610 4.713121 10.006878 1.985088 11.623575 3.933832 11.415729 2.536998 12.177061 5.673285 7.778194 3.543782 10.000797 5.790972 9.527529 4.660836 12.018806 2.387340 13.270838 0.000000 12.527594 0.989092 7.359690 7.946195 5.638495 9.345621 4.427270 10.245334 3.232766 6.943293 10.007350 4.713165 11.623703 1.985071 11.416152 3.933882 12.177502 2.537074 7.778381 5.673480 10.000782 3.543900 9.528309 5.791070 12.019326 4.660858 13.271257 2.387274 13.450717 0.000000 1.4591979 0.1371423 0.1253603 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7246 LenP2D= 23701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -836.320923493011 -836.257983675022 0.062939817989 -836.576828474076 -0.318844799054 -836.586526910911 -0.009698436835 -836.694768706110 -0.108241795199 -836.706681276088 -0.011912569977 -836.707211337503 -0.000530061415 -836.707382397243 -0.000171059740 -836.707389273088 -0.000006875845 -836.707466821449 -0.000077548361 -836.707466860489 -0.000000039040 -836.707467136524 -0.000000276035 -836.707467191773 -0.000000055249 -836.707467207676 -0.000000015903 -836.707467208857 -0.000000001181 -836.707467208889 -0.000000000032 -836.707467208906 -0.000000000017 -836.707467209 17 8.339071399456e+02 -4.305757232185e+03 1.459342029403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05983937e-01 -4.64571869e-01 -2.96249868e-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 26 27 28 29 30 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008252840 -0.031688531 0.000005536 -0.008226773 -0.031305477 -0.000002967 0.000098236 0.046283762 0.000015795 -0.015934325 -0.011578254 -0.000051825 -0.000059451 -0.009411097 0.000073451 -0.008648918 0.011590986 0.000114916 0.032509402 0.003642675 -0.000124635 0.000363823 -0.018539615 -0.000002053 -0.007310847 -0.021102038 0.000005922 0.005703878 -0.043268784 -0.000022467 0.006013041 0.029981985 -0.000039184 -0.011263342 0.036141813 0.000021451 -0.014184561 0.013993857 -0.000047824 0.012662864 0.012755382 0.000041307 0.002966331 -0.002836811 -0.000034845 -0.004201687 -0.001695162 0.000045962 0.010198773 0.013979755 0.000031271 -0.009616395 0.014215084 -0.000031397 0.001377663 -0.004700041 -0.000005359 -0.001368092 -0.004583683 -0.000002835 0.000476480 -0.006281448 0.000003626 -0.000286469 -0.006308991 -0.000003271 -0.011223153 -0.002861687 0.000008460 0.011904226 -0.003163088 -0.000001856 0.000739450 0.005584110 0.000000715 -0.000877134 0.005530910 -0.000003743 0.008778223 0.000691740 0.000007018 -0.008794949 0.000702401 -0.000005062 0.015410240 0.002164207 0.000015562 -0.015459375 0.002066037 -0.000011670 0.046283762 0.012293255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.725714358551 -836.725827460000 -0.000113101449 -836.725805573117 0.000021886883 -836.725831439697 -0.000025866580 -836.725801621971 0.000029817726 -836.725801638932 -0.000000016962 -836.725801865428 -0.000000226496 -836.725801938172 -0.000000072743 -836.725801958796 -0.000000020624 -836.725801959118 -0.000000000322 -836.725801959194 -0.000000000076 -836.725801959203 -0.000000000009 -836.725801959 12 8.327326751467e+02 -4.270483932754e+03 1.442471775839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795122 -18.795100 -18.742379 -14.049829 -14.049807 -10.043763 -9.972084 -9.972072 -9.961694 -9.961688 -9.909990 -9.909985 -9.907786 -9.907769 -9.906819 -9.906817 -9.894818 -9.894795 -0.973980 -0.972512 -0.972412 -0.881915 -0.861736 -0.777493 -0.766959 -0.697281 -0.680701 -0.676676 -0.665252 -0.607184 -0.574247 -0.565871 -0.562336 -0.541966 -0.512395 -0.510268 -0.498748 -0.448979 -0.447874 -0.439847 -0.425638 -0.415973 -0.408249 -0.404506 -0.386702 -0.383688 -0.365863 -0.365363 -0.356886 -0.339950 -0.339289 -0.335956 -0.330345 -0.324220 -0.300893 -0.300523 -0.299193 -0.267158 -0.261934 -0.221345 -0.211116 -0.205761 -0.197572 -0.186365 -0.052188 -0.035017 -0.030123 -0.018432 0.014667 0.017784 0.030430 0.030645 0.072488 0.082914 0.095855 0.105635 0.107700 0.122631 0.136537 0.142129 0.149844 0.155087 0.157435 0.160027 0.160959 0.184426 0.193518 0.213353 0.223787 0.228360 0.238004 0.249479 0.250908 0.262501 0.274292 0.283946 0.285302 0.289039 0.293316 0.301140 0.304551 0.311673 0.315606 0.329717 0.331401 0.338454 0.350233 0.352727 0.359054 0.362946 0.366576 0.377147 0.378188 0.382272 0.393136 0.395456 0.405555 0.409561 0.413717 0.414513 0.424354 0.425451 0.430296 0.443535 0.457361 0.469898 0.474106 0.476706 0.505599 0.506513 0.511764 0.519073 0.553920 0.566512 0.574393 0.598071 0.615252 0.617255 0.638377 0.640244 0.644069 0.652671 0.678703 0.692155 0.698114 0.699227 0.702877 0.705822 0.715204 0.767151 0.784980 0.796281 0.821561 0.829955 0.866032 0.872015 0.892310 0.914697 0.917623 0.932186 0.949272 0.959989 0.966925 0.976575 0.993083 1.023342 1.041086 1.043110 1.060601 1.066636 1.124053 1.127540 1.150735 1.160075 1.176035 1.266555 1.290375 1.304969 1.366298 1.376378 1.439979 1.486506 1.508385 1.712782 1.717187 1.730888 22.250597 22.305580 22.402468 22.531376 22.532408 22.558433 22.564663 22.637709 22.638978 22.684854 22.687225 22.767355 22.772823 31.464471 31.520680 41.515292 41.515546 41.551043 29.117014 29.117017 29.117262 22.044772 22.045129 15.959850 15.957366 15.957427 15.957421 15.957745 15.955787 15.955971 15.953524 15.953653 15.954950 15.955132 15.954512 15.954512 2.344056 2.579859 2.574057 2.225060 1.925382 1.583159 1.629889 1.677080 1.657224 1.734497 1.799631 1.682697 1.595861 1.501827 1.511924 1.837185 1.506883 1.754016 1.541028 1.213792 1.245241 1.671825 1.607104 1.594276 1.292077 1.651102 1.325746 1.239280 2.200087 1.202286 1.351345 1.697264 1.742309 1.489835 1.528389 1.563819 1.911640 1.899014 1.631369 1.425939 1.594552 2.424235 1.585753 1.578528 1.615094 1.554077 1.665877 1.458446 1.601163 1.712748 1.274749 2.201132 1.476895 1.514740 1.355010 1.735077 1.534785 1.806540 1.823885 1.937754 1.276743 1.928601 1.403698 1.835264 1.573848 1.902630 1.417634 1.769948 1.828653 1.977305 1.086668 1.120095 1.543928 1.185103 1.598892 1.475073 1.297556 1.703918 1.463453 1.288550 1.187360 2.428003 1.303426 1.566508 1.548661 1.389126 1.390495 1.376894 2.124517 1.824238 1.429859 1.968378 1.766188 1.604258 2.141154 1.733314 1.503905 1.543261 1.498001 1.959979 2.016500 2.337974 2.445224 2.230220 2.274646 1.516894 2.070178 1.506290 1.459813 2.217753 2.541943 2.380518 2.059168 2.726194 2.065241 2.143162 2.287442 2.218713 3.080310 3.490815 1.969416 2.039852 1.993165 2.313078 2.594404 2.647364 2.727234 2.614875 2.655804 2.572101 2.569983 2.391508 2.646312 3.116922 2.844279 2.644179 3.051044 2.905537 2.747928 2.733954 2.951912 2.629765 2.962084 2.771201 2.698146 2.805929 2.811156 3.014886 2.897209 3.026334 2.735703 2.930426 2.780923 2.750152 2.791713 2.556505 2.546988 2.848388 2.747864 2.708927 3.591804 2.886798 3.089574 3.796464 3.280243 5.070852 5.058545 4.987003 57.410102 57.408942 57.394253 57.404974 57.405292 57.407100 57.407642 57.394347 57.393804 57.397493 57.397781 57.381987 57.382522 80.071380 80.072057 105.845672 105.845679 105.845925 8.327326751467D+02 PT1006.700S Fri Jun 9 19:05:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.420421 -0.419608 -0.248056 -0.514442 -0.519471 0.525644 0.543025 -0.608341 -0.609464 0.286073 -0.365563 -0.363264 0.381836 0.379270 -0.203020 -0.206913 -0.469498 -0.469186 0.285907 0.287185 0.244480 0.247787 0.308717 0.312561 0.230611 0.231573 0.218774 0.219670 0.356853 0.357283 0.00000 -10.04376 -9.97208 -9.97207 -9.96169 -9.96169 -9.90999 -9.90999 -9.90779 -9.90777 -9.90682 -9.90682 -9.89482 -9.89480 -0.97398 -0.97251 -0.97241 -0.88192 -0.86174 -0.77749 -0.76696 -0.69728 -0.68070 -0.67668 -0.66525 -0.60718 -0.57425 -0.56587 -0.56234 -0.54197 -0.51240 -0.51027 -0.49875 -0.44898 -0.44787 -0.43985 -0.42564 -0.41597 -0.40825 -0.40451 -0.38670 -0.38369 -0.36586 -0.36536 -0.35689 -0.33995 -0.33929 -0.33596 -0.33035 -0.32422 -0.30089 -0.30052 -0.29919 -0.26716 -0.26193 -0.22134 -0.21112 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-0.0984 52.6157 0.0049 -0.1012 -4.0041 -0.0008 0.0037 -5917.2859 -952.7845 -117.8258 0.1621 0.0030 0.1622 0.0032 -0.2767 0.0073 -1824.7821 -1743.6310 -199.4626 -0.0077 -0.0895 0.0357 0 -836.725802 5.313E-9 1.795E-4 21.3343379,-7.1211765,-14.2131615,0.0011263,0.0024925,-0.0003516 C01 [X(C13H12N2O3)] -0.0006302 -0.6118183 -0.0000988 @ 0.000128584 -0.000093295 0.000000283 -0.000179733 -0.000171831 0.000000028 0.000054069 0.000415727 0.000004837 -0.000181523 0.000418295 0.000001178 0.000015321 0.000315040 0.000006104 0.000321752 -0.000380255 0.000008035 -0.000319983 -0.000432932 -0.000008258 -0.000249134 0.000053839 -0.000001140 0.000282643 0.000092048 0.000001233 0.000123749 -0.000630012 -0.000013757 -0.000097094 -0.000152672 -0.000000902 0.000049746 -0.000097117 0.000002625 0.000028490 0.000285531 -0.000003115 0.000044579 0.000377993 0.000002744 -0.000183235 0.000405046 -0.000001577 0.000240042 0.000382775 0.000001157 0.000104503 -0.000450134 0.000002389 -0.000180737 -0.000472263 -0.000002502 0.000025118 -0.000080073 0.000000592 0.000000173 -0.000064764 0.000000695 0.000018205 -0.000004421 -0.000000421 -0.000016943 0.000002631 0.000000037 0.000007172 0.000069346 -0.000000359 -0.000043923 0.000056988 0.000000016 0.000019855 -0.000041213 -0.000000139 -0.000024304 -0.000035135 0.000000295 -0.000012606 0.000063590 -0.000000098 0.000023112 0.000063479 0.000000284 -0.000147312 0.000046750 0.000000053 0.000149412 0.000057040 -0.000000321 232.15069999999992 AuxInfo=1/0/N:15,16,11,12,17,18,8,9,6,7,13,14,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s3s4s5;s6;s7;s1s8;s2s9;s11;s12;s13s15;s14s16;s4;s5;s8;s9;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000077350 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:15,16,11,12,17,18,8,9,6,7,13,14,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s3s4s5;s6;s7;s1s8;s2s9;s11;s12;s13s15;s14s16;s4;s5;s8;s9;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13402.inp" -scrdir="/scratch/" chk=000077350-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 000077350 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000631 0.000180 0.005399 0.001524 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.202582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.5536572868 204 480 204 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:15,16,11,12,17,18,8,9,6,7,13,14,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s3s4s5;s6;s7;s1s8;s2s9;s11;s12;s13s15;s14s16;s4;s5;s8;s9;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.595102 0.000000 6.687735 6.686891 0.000000 4.805653 7.079582 2.361187 0.000000 7.079307 4.805782 2.360873 2.330606 0.000000 3.703633 8.491857 2.990225 1.422844 3.709655 0.000000 8.491638 3.703550 2.989526 3.709652 1.422890 5.036021 0.000000 2.391632 9.337941 4.385503 2.416373 4.713262 1.419472 6.115619 0.000000 9.337818 2.391573 4.384940 4.713492 2.416542 6.115817 1.419536 7.026780 0.000000 6.155938 6.155642 1.263613 1.407870 1.407605 2.542208 2.541824 3.767728 3.767527 0.000000 4.239379 9.227925 2.907515 2.506423 4.448187 1.422174 5.585867 2.461217 6.839047 3.072296 0.000000 9.227421 4.239325 2.906201 4.447737 2.506230 5.585415 1.422112 6.838454 2.461336 3.071497 5.793640 0.000000 1.407663 10.726407 5.378441 3.716799 6.044980 2.447696 7.422988 1.408009 8.396826 4.978661 2.833376 8.032626 0.000000 10.726255 1.407502 5.377582 6.045102 3.716899 7.423067 2.447677 8.396758 1.408016 4.978298 8.033066 2.833476 9.751781 0.000000 3.742008 10.630687 4.270717 3.767988 5.839459 2.437078 6.995856 2.810338 8.240184 4.476854 1.410137 7.173396 2.428687 9.442874 0.000000 10.630244 3.741958 4.269349 5.839101 3.767898 6.995446 2.437037 8.239664 2.810496 4.476113 7.173356 1.410174 9.442477 2.428839 8.538464 0.000000 2.479103 11.332761 5.351568 4.263884 6.539129 2.843099 7.822696 2.456494 8.952205 5.285158 2.468468 8.197077 1.415831 10.239606 1.411751 9.593671 0.000000 11.332301 2.479008 5.350219 6.538835 4.263718 7.822346 2.842874 8.951741 2.456449 5.284403 8.197079 2.468357 10.239234 1.415866 9.593676 1.411696 10.545879 0.000000 4.752254 6.855259 3.244739 1.022066 2.439259 2.066610 3.856301 2.500745 4.587578 2.089997 3.376231 4.857097 3.906158 5.982172 4.503585 6.184914 4.740752 6.683649 0.000000 6.855045 4.752437 3.244671 2.439546 1.022078 3.856527 2.066586 4.587541 2.500832 2.090023 4.857686 3.376049 5.982179 3.906239 6.185362 4.503522 6.684032 4.740614 2.105055 0.000000 2.571198 9.055558 4.916923 2.650140 4.709080 2.201977 6.131129 1.096267 6.847535 4.055794 3.465304 7.047961 2.157567 8.249830 3.906234 8.412564 3.436335 8.965087 2.283952 4.347735 0.000000 9.055547 2.571298 4.916635 4.709542 2.650404 6.131543 2.202074 6.847742 1.096276 4.055817 7.048722 3.465409 8.250060 2.157620 8.413212 3.906403 8.965679 3.436353 4.348023 2.284162 6.502031 0.000000 5.328913 8.817729 2.194097 2.758243 4.186806 2.178540 5.116958 3.446038 6.464315 2.784333 1.089909 5.084017 3.923249 7.543297 2.187655 6.413036 3.459472 7.540089 3.757787 4.804496 4.366605 6.837209 0.000000 8.816912 5.328889 2.192412 4.185926 2.757829 5.116086 2.178450 6.463325 3.446126 2.783231 5.083632 1.089943 7.542498 3.923380 6.412758 2.187792 7.539757 3.459461 4.803518 3.757401 6.836066 4.366647 4.255931 0.000000 4.638827 11.283919 4.702987 4.661353 6.557215 3.427073 7.596147 3.905956 8.909576 5.156451 2.162786 7.585842 3.421769 10.034782 1.095619 8.894553 2.168153 10.046434 5.479382 7.016775 5.001832 9.184528 2.508889 6.717817 0.000000 11.283383 4.638747 4.701514 6.556720 4.661225 7.595579 3.427034 8.908917 3.906098 5.155637 7.585616 2.162838 10.034253 3.421902 8.894402 1.095603 10.046291 2.168146 7.016215 5.479285 9.183760 5.001984 6.717863 2.509102 9.124752 0.000000 2.751061 12.429154 6.367464 5.360852 7.633414 3.940204 8.906974 3.452340 10.047519 6.366513 3.460708 9.240247 2.190750 11.329563 2.186954 10.628525 1.097111 11.611227 5.816444 7.778449 4.339988 10.060925 4.365674 8.542820 2.507431 11.040696 0.000000 12.428720 2.750855 6.366094 7.633140 5.360714 8.906632 3.940007 10.047075 3.452273 6.365773 9.240235 3.460638 11.329207 2.190695 10.628524 2.186896 11.611232 1.097139 7.778102 5.816335 10.060368 4.339977 8.543113 4.365731 11.040824 2.507418 12.670065 0.000000 0.989101 12.527606 7.360594 5.638342 7.945951 4.427292 9.345437 3.232747 10.245244 6.943611 4.713121 10.006879 1.985087 11.623575 3.933831 11.415728 2.536998 12.177061 5.673285 7.778195 3.543781 10.000797 5.790972 9.527529 4.660835 12.018806 2.387339 13.270838 0.000000 12.527593 0.989091 7.359689 7.946195 5.638494 9.345620 4.427270 10.245334 3.232766 6.943292 10.007349 4.713165 11.623703 1.985071 11.416152 3.933882 12.177502 2.537074 7.778381 5.673479 10.000781 3.543900 9.528309 5.791069 12.019326 4.660857 13.271256 2.387273 13.450717 0.000000 C13H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:15,16,11,12,17,18,8,9,6,7,13,14,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:30OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s3s4s5;s6;s7;s1s8;s2s9;s11;s12;s13s15;s14s16;s4;s5;s8;s9;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4591978 0.1371423 0.1253603 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= 8778 NPrTT= 45564 LenC2= 7246 LenP2D= 23701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -836.356016416067 -836.226529054338 0.129487361728 -836.589646387482 -0.363117333143 -836.638932391797 -0.049286004315 -836.707894830690 -0.068962438893 -836.725043582791 -0.017148752101 -836.725722614343 -0.000679031552 -836.725821728825 -0.000099114481 -836.725830938417 -0.000009209592 -836.725801491428 0.000029446989 -836.725800564119 0.000000927309 -836.725801924336 -0.000001360217 -836.725801913314 0.000000011023 -836.725801954507 -0.000000041194 -836.725801957197 -0.000000002690 -836.725801957216 -0.000000000019 -836.725801957246 -0.000000000030 -836.725801957 17 8.327326779226e+02 -4.270483878140e+03 1.442471740973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941056. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 6.41D+02 1.79D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.24D+02 2.32D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 5.76D-01 7.65D-02. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 5.20D-04 4.59D-03. 75 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 1.49D-07 6.58D-05. 17 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 1.67D-11 3.81D-07. 2 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 2.85D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.784 0.000 169.122 0.015 0.001 65.324 499.494 -0.002 385.072 0.026 0.003 94.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1566.200S Fri Jun 9 19:12:28 2017 -18.79512 -18.79510 -18.74238 -14.04983 -14.04981 -10.04376 -9.97208 -9.97207 -9.96169 -9.96169 -9.90999 -9.90999 -9.90779 -9.90777 -9.90682 -9.90682 -9.89482 -9.89480 -0.97398 -0.97251 -0.97241 -0.88192 -0.86174 -0.77749 -0.76696 -0.69728 -0.68070 -0.67668 -0.66525 -0.60718 -0.57425 -0.56587 -0.56234 -0.54197 -0.51240 -0.51027 -0.49875 -0.44898 -0.44787 -0.43985 -0.42564 -0.41597 -0.40825 -0.40451 -0.38670 -0.38369 -0.36586 -0.36536 -0.35689 -0.33995 -0.33929 -0.33596 -0.33035 -0.32422 -0.30089 -0.30052 -0.29919 -0.26716 -0.26193 -0.22135 -0.21112 -0.20576 -0.19757 -0.18636 -0.05219 -0.03502 -0.03012 -0.01843 0.01467 0.01778 0.03043 0.03065 0.07249 0.08291 0.09585 0.10563 0.10770 0.12263 0.13654 0.14213 0.14984 0.15509 0.15743 0.16003 0.16096 0.18443 0.19352 0.21335 0.22379 0.22836 0.23800 0.24948 0.25091 0.26250 0.27429 0.28395 0.28530 0.28904 0.29332 0.30114 0.30455 0.31167 0.31561 0.32972 0.33140 0.33845 0.35023 0.35273 0.35905 0.36295 0.36658 0.37715 0.37819 0.38227 0.39314 0.39546 0.40555 0.40956 0.41372 0.41451 0.42435 0.42545 0.43030 0.44353 0.45736 0.46990 0.47411 0.47671 0.50560 0.50651 0.51176 0.51907 0.55392 0.56651 0.57439 0.59807 0.61525 0.61726 0.63838 0.64024 0.64407 0.65267 0.67870 0.69216 0.69811 0.69923 0.70288 0.70582 0.71520 0.76715 0.78498 0.79628 0.82156 0.82995 0.86603 0.87201 0.89231 0.91470 0.91762 0.93219 0.94927 0.95999 0.96693 0.97657 0.99308 1.02334 1.04109 1.04311 1.06060 1.06664 1.12405 1.12754 1.15073 1.16008 1.17603 1.26655 1.29037 1.30497 1.36630 1.37638 1.43998 1.48651 1.50838 1.71278 1.71719 1.73089 22.25060 22.30558 22.40247 22.53138 22.53241 22.55843 22.56466 22.63771 22.63898 22.68485 22.68722 22.76735 22.77282 31.46447 31.52068 41.51529 41.51555 41.55104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.444427 -0.444371 -0.280656 -0.509306 -0.509233 0.519462 0.519379 -0.588644 -0.588619 0.276980 -0.368412 -0.368310 0.348288 0.348309 -0.170159 -0.170340 -0.428430 -0.428369 0.293189 0.293234 0.240712 0.240713 0.307542 0.307624 0.224700 0.224724 0.221560 0.221511 0.355662 0.355686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.088765 -0.088684 -0.280656 -0.216117 -0.215999 0.519462 0.519379 -0.347932 -0.347906 0.276980 -0.060870 -0.060686 0.348288 0.348309 0.054540 0.054384 -0.206870 -0.206858 0.00000 6.13079040e-04 -6.11818738e-01 9.95000112e-05 3.13784055e+02 4.82279396e-05 1.69122428e+02 1.49045595e-02 1.39742911e-03 6.53237149e+01 -0.0010 -0.0007 0.0008 4.7107 9.7487 16.3606 27.6828 36.4092 66.9190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4923 35.2274 66.9190 72.0476 76.8712 178.0947 202.6369 223.3180 224.6751 227.0491 232.3742 296.5247 318.9040 354.5747 355.0956 418.3533 433.4503 440.0168 452.2997 467.7458 502.8677 516.4693 536.5052 588.1866 611.0008 631.7729 641.1376 685.5521 688.0153 698.2912 711.0720 772.9356 774.2482 775.4458 799.3601 857.9753 859.7402 882.4334 884.4409 918.5026 932.8578 978.8986 979.5654 980.0792 981.6980 1036.0982 1089.4721 1089.9783 1139.0232 1143.4703 1162.6450 1175.2055 1177.4391 1212.0644 1214.7403 1279.2147 1285.4981 1312.0327 1319.0779 1382.9393 1389.3585 1441.0405 1451.4277 1480.7017 1489.3054 1524.3857 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