Gaussian 09 GINC-KIMIK2155 CBGUSER 000155965 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,11,5,8,6,12,4,7,10,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s4;s1s7;s9s10;s2s7;s12;s5;s5;s6;s8;s8;s9;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15058.inp" -scrdir="/scratch/" chk=000155965.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155965 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 10 26 12 8 21 22 5 6 9 8 14 15 7 16 10 12 17 18 11 19 11 20 13 23 24 25 1.3628 0.9726 1.246 1.459 1.0194 1.0195 1.4914 1.3949 1.3948 1.5352 1.0983 1.0983 1.3949 1.0858 1.3948 1.4564 1.0959 1.0961 1.3949 1.0868 1.3949 1.0867 1.5238 1.093 1.0931 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 21 5 5 6 4 4 4 8 8 14 4 4 7 6 6 10 3 3 3 5 5 17 4 4 11 1 1 7 9 9 10 2 2 7 12 12 12 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 26 21 22 22 6 9 9 8 14 15 14 15 15 7 16 16 10 12 12 5 17 18 17 18 18 11 19 19 7 11 11 10 20 20 7 13 13 23 24 25 24 25 25 109.0797 109.5022 109.4859 105.841 120.0236 119.9803 119.9962 112.1102 109.614 109.5598 109.9341 109.9897 105.4154 120.0004 118.0886 121.9109 120.0023 119.1304 120.8673 111.5673 108.8588 108.7264 110.3487 110.3641 106.839 120.0036 120.7059 119.2904 120.9081 119.0925 119.9993 119.9982 119.2015 120.8003 121.3764 118.4247 120.199 110.3395 110.3326 108.9942 111.368 107.8563 107.855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 21 21 21 22 22 22 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 16 16 6 6 12 12 6 6 10 10 4 4 19 19 1 1 7 7 2 2 2 7 7 7 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 11 5 17 18 5 17 18 8 14 15 8 14 15 7 16 7 16 11 19 11 19 3 17 18 3 17 18 3 17 18 10 12 10 12 1 11 1 11 2 13 2 13 10 20 10 20 9 20 9 20 23 24 25 23 24 25 179.9874 -0.0013 57.8635 179.8782 -64.0806 -57.7623 64.2523 -179.7065 89.9965 -147.6294 -32.4102 -89.9932 32.3809 147.6001 179.9959 -0.1313 -0.0144 179.8584 179.9994 0.1172 0.0097 -179.8725 -178.8923 59.9563 -57.8981 58.9158 -62.2357 179.9099 -56.7302 -177.8816 64.264 0.0051 -179.9774 -179.8628 0.1548 -179.9796 0.0089 0.0026 179.9911 179.9794 0.0089 -0.0029 -179.9734 0.0043 -179.9812 179.8882 -0.0973 179.9751 -0.0396 -0.0136 179.9716 -118.2591 118.2523 -0.0006 61.7123 -61.7763 179.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5081 LenP2D= 17408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.80D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00452 0.00835 0.00910 0.01258 0.01361 0.01621 0.01894 0.02113 0.02128 0.02156 0.02156 0.02156 0.02157 0.02162 0.02184 0.03601 0.03860 0.04186 0.05389 0.05451 0.06742 0.07393 0.09250 0.09674 0.12844 0.13172 0.14804 0.15866 0.16000 0.16000 0.16004 0.16039 0.16080 0.16292 0.16366 0.21564 0.22087 0.22408 0.22807 0.24436 0.24941 0.24973 0.24999 0.26129 0.27492 0.29802 0.33208 0.33739 0.33868 0.33921 0.34111 0.34136 0.34289 0.34325 0.34487 0.34954 0.35191 0.35217 0.37964 0.38657 0.42249 0.43408 0.44425 0.44658 0.45946 0.46808 0.48337 0.51072 0.52013 0.53740 0.84868 RFO step: Lambda=-7.03806228D-07. 1 2 0.00146593 0.00000090 0.00000906 0.00000904 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 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 2.63866 1.87577 2.38883 2.77685 1.93446 1.93458 2.86879 2.66814 2.68229 2.96636 2.09343 2.09344 2.69230 2.06947 2.70880 2.83952 2.09131 2.09107 2.65646 2.07253 2.68080 2.07588 2.90021 2.08999 2.08996 2.07943 1.91721 2.00629 2.00671 1.95919 2.11775 2.11313 2.05095 1.96136 1.92981 1.93026 1.88616 1.88645 1.86649 2.15767 2.05953 2.06597 2.04394 2.09488 2.14437 2.01562 1.89378 1.89445 1.90014 1.89872 1.85456 2.10935 2.08880 2.08500 2.08986 2.09834 2.09498 2.10949 2.09202 2.08167 2.14505 2.07982 2.05831 1.94909 1.94810 1.88434 1.88048 1.90025 1.90072 -3.14107 0.00394 1.15825 -2.98683 -0.97853 -1.15692 0.98119 2.98949 1.55549 -2.61849 -0.55441 -1.52861 0.58060 2.64468 -3.08642 0.06047 -0.00034 -3.13664 3.08780 -0.06162 0.00157 3.13533 3.13980 1.00508 -1.00889 1.00569 -1.12904 3.14018 -1.00849 3.13997 1.12600 0.00007 -3.13941 3.13635 -0.00313 -3.13918 -0.00100 0.00024 3.13842 3.13730 -0.00561 -0.00205 3.13822 -0.00255 3.13455 -3.13633 0.00076 3.14041 0.00328 0.00225 -3.13488 -2.08644 2.09046 0.00201 1.05642 -1.04986 -3.13831 -0.00023 -0.00006 0.00024 -0.00009 0.00009 0.00007 0.00014 0.00013 0.00003 0.00002 0.00007 0.00007 0.00012 -0.00005 -0.00003 0.00010 0.00005 0.00003 0.00008 0.00001 0.00017 0.00006 0.00017 -0.00001 -0.00002 0.00009 0.00009 0.00003 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00011 -0.00005 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00004 0.00005 0.00004 0.00008 -0.00012 0.00006 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00003 -0.00005 0.00009 -0.00004 0.00003 -0.00005 0.00003 -0.00005 -0.00008 0.00013 -0.00001 0.00000 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00000 -0.00028 -0.00026 0.00018 -0.00012 0.00018 0.00017 0.00033 0.00031 -0.00007 0.00029 0.00004 0.00007 0.00017 -0.00018 -0.00020 -0.00004 0.00001 0.00003 0.00027 -0.00003 0.00036 0.00002 0.00045 -0.00004 -0.00004 0.00002 0.00023 0.00033 0.00045 -0.00029 -0.00005 -0.00006 0.00015 0.00044 -0.00016 -0.00004 0.00015 0.00006 -0.00049 -0.00022 -0.00036 0.00058 0.00028 0.00000 -0.00028 0.00024 0.00004 0.00013 -0.00020 -0.00014 -0.00009 -0.00015 0.00014 0.00000 0.00017 0.00004 -0.00021 0.00014 -0.00042 0.00028 -0.00011 -0.00008 0.00023 0.00009 0.00016 -0.00028 0.00077 -0.00039 -0.00038 0.00005 -0.00004 0.00021 0.00014 0.00013 -0.00040 -0.00047 -0.00048 0.00086 0.00124 0.00052 -0.00015 0.00022 -0.00050 -0.00103 -0.00119 -0.00005 -0.00022 0.00101 0.00120 0.00004 0.00023 0.00067 0.00061 0.00090 0.00048 0.00042 0.00071 0.00094 0.00089 0.00118 0.00001 0.00010 0.00017 0.00026 -0.00005 0.00004 -0.00013 -0.00004 -0.00009 -0.00027 0.00000 -0.00018 0.00001 0.00006 -0.00018 -0.00013 0.00003 -0.00001 -0.00006 -0.00010 0.00057 -0.00059 -0.00003 0.00074 -0.00042 0.00013 -0.00030 0.00009 0.00014 -0.00038 -0.00002 -0.00007 0.00013 -0.00001 0.00012 -0.00016 0.00019 0.00016 0.00003 0.00005 0.00014 0.00024 0.00014 0.00008 -0.00008 0.00005 0.00004 0.00015 0.00017 -0.00003 -0.00004 0.00030 0.00037 0.00020 0.00006 0.00028 -0.00006 0.00016 -0.00013 0.00024 -0.00019 -0.00011 -0.00002 -0.00013 0.00021 0.00007 0.00008 -0.00015 0.00000 0.00001 -0.00002 0.00008 0.00002 -0.00004 0.00005 -0.00021 0.00011 0.00012 0.00016 -0.00028 -0.00015 0.00021 -0.00006 0.00000 0.00001 -0.00001 0.00014 -0.00029 0.00015 -0.00016 -0.00011 -0.00027 0.00013 0.00020 0.00023 -0.00002 -0.00007 -0.00021 -0.00008 0.00003 -0.00092 -0.00079 -0.00067 0.00072 0.00072 0.00080 0.00124 0.00124 0.00132 0.00008 -0.00014 -0.00041 -0.00064 -0.00012 0.00012 0.00038 0.00062 -0.00038 -0.00050 -0.00054 -0.00028 -0.00040 -0.00044 -0.00046 -0.00057 -0.00061 0.00003 0.00015 0.00026 0.00038 0.00033 0.00038 0.00022 0.00026 -0.00077 -0.00077 -0.00065 -0.00065 0.00002 -0.00010 -0.00023 -0.00034 -0.00037 -0.00025 -0.00041 -0.00030 0.00049 0.00051 0.00047 0.00050 0.00051 0.00047 -0.00058 -0.00016 0.00032 -0.00050 0.00015 0.00010 0.00046 0.00030 0.00004 0.00013 0.00023 0.00022 0.00020 -0.00013 -0.00007 0.00020 0.00016 0.00011 0.00020 0.00002 0.00040 0.00016 0.00062 -0.00007 -0.00009 0.00032 0.00060 0.00058 0.00055 0.00005 -0.00011 0.00011 0.00002 0.00068 -0.00035 -0.00015 0.00013 -0.00007 -0.00027 -0.00014 -0.00028 0.00043 0.00028 0.00001 -0.00030 0.00032 0.00005 0.00010 -0.00016 -0.00035 0.00002 -0.00003 0.00031 -0.00028 0.00002 0.00024 -0.00027 0.00014 -0.00041 0.00027 0.00002 -0.00038 0.00036 -0.00007 0.00005 -0.00055 0.00091 -0.00019 -0.00016 0.00003 -0.00011 -0.00002 0.00005 0.00014 -0.00130 -0.00124 -0.00114 0.00158 0.00196 0.00131 0.00109 0.00147 0.00082 -0.00095 -0.00133 -0.00047 -0.00085 0.00090 0.00133 0.00042 0.00086 0.00029 0.00011 0.00037 0.00020 0.00002 0.00028 0.00049 0.00031 0.00057 0.00005 0.00025 0.00043 0.00063 0.00029 0.00042 0.00008 0.00022 -0.00086 -0.00104 -0.00065 -0.00083 0.00003 -0.00004 -0.00040 -0.00047 -0.00033 -0.00026 -0.00047 -0.00040 0.00106 -0.00008 0.00043 0.00123 0.00009 0.00060 2.63808 1.87561 2.38915 2.77635 1.93461 1.93469 2.86925 2.66844 2.68234 2.96649 2.09366 2.09366 2.69250 2.06934 2.70874 2.83972 2.09146 2.09118 2.65666 2.07255 2.68120 2.07605 2.90083 2.08993 2.08988 2.07975 1.91780 2.00688 2.00726 1.95924 2.11764 2.11324 2.05097 1.96204 1.92946 1.93012 1.88629 1.88638 1.86621 2.15752 2.05925 2.06640 2.04422 2.09489 2.14407 2.01594 1.89383 1.89454 1.89998 1.89837 1.85458 2.10933 2.08911 2.08473 2.08989 2.09858 2.09471 2.10962 2.09161 2.08195 2.14506 2.07944 2.05868 1.94902 1.94815 1.88379 1.88139 1.90005 1.90057 -3.14105 0.00383 1.15823 -2.98678 -0.97838 -1.15822 0.97995 2.98835 1.55708 -2.61652 -0.55309 -1.52752 0.58207 2.64550 -3.08736 0.05914 -0.00081 -3.13749 3.08869 -0.06029 0.00199 3.13619 3.14009 1.00519 -1.00852 1.00588 -1.12901 3.14046 -1.00800 3.14028 1.12657 0.00012 -3.13916 3.13678 -0.00250 -3.13889 -0.00057 0.00032 3.13864 3.13644 -0.00665 -0.00270 3.13739 -0.00252 3.13451 -3.13674 0.00029 3.14007 0.00303 0.00178 -3.13527 -2.08538 2.09037 0.00244 1.05766 -1.04977 -3.13771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000057 0.005210 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.523264e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 10 26 12 8 21 22 5 6 9 8 14 15 7 16 10 12 17 18 11 19 11 20 13 23 24 25 1.3963 0.9926 1.2641 1.4694 1.0237 1.0237 1.5181 1.4119 1.4194 1.5697 1.1078 1.1078 1.4247 1.0951 1.4334 1.5026 1.1067 1.1065 1.4057 1.0967 1.4186 1.0985 1.5347 1.106 1.106 1.1004 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 10 8 8 21 5 5 6 4 4 4 8 8 14 4 4 7 6 6 10 3 3 3 5 5 17 4 4 11 1 1 7 9 9 10 2 2 7 12 12 12 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 26 21 22 22 6 9 9 8 14 15 14 15 15 7 16 16 10 12 12 5 17 18 17 18 18 11 19 19 7 11 11 10 20 20 7 13 13 23 24 25 24 25 25 109.8479 114.9522 114.9761 112.2533 121.338 121.0734 117.5105 112.3776 110.5697 110.596 108.0693 108.0858 106.9418 123.6253 118.0026 118.3714 117.1089 120.0276 122.8633 115.4864 108.5056 108.5439 108.8698 108.7886 106.2585 120.8571 119.6796 119.4618 119.7403 120.226 120.0334 120.8647 119.8637 119.2712 122.9021 119.1652 117.9327 111.6745 111.6181 107.9648 107.7437 108.8761 108.9035 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 26 26 21 21 21 22 22 22 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 16 16 6 6 12 12 6 6 10 10 4 4 19 19 1 1 7 7 2 2 2 7 7 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 10 10 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 7 11 5 17 18 5 17 18 8 14 15 8 14 15 7 16 7 16 11 19 11 19 3 17 18 3 17 18 3 17 18 10 12 10 12 1 11 1 11 2 13 2 13 10 20 10 20 9 20 9 20 23 24 25 23 24 -179.9702 0.2258 66.3627 -171.1326 -56.0654 -66.2869 56.2178 171.285 89.1232 -150.0282 -31.7651 -87.5828 33.2659 151.529 -176.8386 3.4649 -0.0196 -179.7161 176.9176 -3.5306 0.0897 179.6415 179.8973 57.5867 -57.805 57.6215 -64.6891 179.9192 -57.7824 179.907 64.5153 0.0041 -179.8749 179.6996 -0.1795 -179.8616 -0.0573 0.0138 179.8181 179.7542 -0.3216 -0.1176 179.8066 -0.146 179.5963 -179.6988 0.0436 179.9321 0.1882 0.1287 -179.6152 -119.5444 119.7745 0.1151 60.5285 -60.1526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,9,11,5,8,6,12,4,7,10,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s4;s1s7;s9s10;s2s7;s12;s5;s5;s6;s8;s8;s9;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.552720 0.000000 7.808773 8.101223 0.000000 4.152543 4.771802 3.798840 0.000000 5.643895 6.088259 2.476381 1.491370 0.000000 3.667262 3.600145 4.608470 1.394902 2.500347 0.000000 2.399080 2.358728 5.913745 2.416072 3.782077 1.394932 0.000000 6.382373 6.769613 1.459017 2.510917 1.535239 3.337463 4.561073 0.000000 3.653040 5.018045 4.621444 1.394846 2.499753 2.415946 2.789719 3.336826 0.000000 1.362806 2.823969 6.472984 2.789852 4.281222 2.416027 1.394823 5.062981 2.416045 0.000000 2.377291 4.217034 5.923863 2.416077 3.781716 2.789766 2.415949 4.560604 1.394950 1.394884 0.000000 2.843223 1.246045 6.933607 3.741564 4.958051 2.458664 1.456436 5.648250 4.246044 2.480168 3.755684 0.000000 4.366178 2.383693 6.855308 4.297377 5.170455 2.903610 2.583720 5.758294 5.171803 3.867310 4.999234 1.523753 0.000000 6.097572 6.839093 2.728286 2.128418 1.098314 3.344103 4.501432 2.170948 2.637695 4.763413 4.004704 5.769447 6.095524 0.000000 6.103283 6.158633 2.712513 2.127716 1.098292 2.637723 4.004582 2.171640 3.343026 4.762902 4.500586 4.961195 4.888985 1.747520 0.000000 4.567309 3.943244 4.443128 2.133306 2.673223 1.085811 2.173957 3.371017 3.386655 3.412445 3.875142 2.700724 2.524204 3.642542 2.412794 0.000000 6.269334 7.000353 2.088851 2.771637 2.174385 3.768180 4.788897 1.095868 3.146084 5.015012 4.316485 5.985245 6.318897 2.526065 3.081019 4.055121 0.000000 6.249629 6.307671 2.087385 2.756187 2.174790 3.133988 4.298452 1.096147 3.744926 4.990544 4.762262 5.181486 5.136559 3.081157 2.540488 2.975742 1.760232 0.000000 4.522042 6.083344 4.514056 2.162120 2.718622 3.405524 3.876424 3.414070 1.086767 3.396068 2.147160 5.332787 6.230183 2.460383 3.685763 4.285687 3.014294 4.071746 0.000000 2.626613 4.897176 6.676119 3.395434 4.644697 3.876424 3.406098 5.355562 2.146177 2.163119 1.086734 4.640232 5.977430 4.694942 5.438315 4.961645 4.947084 5.641769 2.456834 0.000000 8.098917 8.122675 1.019425 4.042882 2.662572 4.648756 6.020063 2.039865 5.070333 6.753139 6.351272 6.906816 6.630758 3.006546 2.464946 4.269719 2.937649 2.399362 5.093942 7.191648 0.000000 8.114042 8.632093 1.019465 4.052863 2.661580 5.065602 6.353679 2.039698 4.679684 6.770771 6.050495 7.483999 7.516127 2.481108 2.979364 5.024499 2.402068 2.936590 4.361942 6.703284 1.626625 0.000000 4.843748 3.090102 6.673617 4.217239 4.922138 2.900277 2.891725 5.701988 5.206589 4.205415 5.201862 2.162034 1.093045 5.773763 4.450531 2.347198 6.388884 5.201315 6.219226 6.212501 6.329995 7.265769 0.000000 4.844138 3.090048 6.281969 4.218159 4.923149 2.900945 2.892095 5.233257 5.207437 4.205881 5.202510 2.162007 1.093126 5.945523 4.671059 2.346047 5.806840 4.461733 6.219575 6.213022 6.068732 7.042996 1.805649 0.000000 4.858890 2.473953 7.896254 5.372351 6.264423 3.977544 3.476853 6.818279 6.178178 4.625652 5.868361 2.146255 1.094830 7.186420 5.956022 3.610613 7.366950 6.144084 7.250730 6.782840 7.642179 8.583856 1.768414 1.768465 0.000000 0.972639 3.498671 8.165102 4.555079 6.021831 4.331683 3.197483 6.744938 3.767506 1.915684 2.377928 3.804394 5.324181 6.340138 6.595202 5.312886 6.497556 6.723622 4.457472 2.197079 8.544035 8.381946 5.767274 5.767784 5.831356 0.000000 1.3890853 0.4463921 0.3506926 -9.92178 -9.91813 -9.91582 -9.91498 -9.91439 -9.91349 -9.90041 -9.88694 -0.99923 -0.94266 -0.82241 -0.80302 -0.72567 -0.71223 -0.66308 -0.64905 -0.59071 -0.58030 -0.55541 -0.51634 -0.48257 -0.46327 -0.44114 -0.43180 -0.40941 -0.40635 -0.40279 -0.39832 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41.52425 41.56899 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 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 -18.79681 -18.73233 -13.97643 -9.97750 -9.97323 -9.92178 -9.91813 -9.91582 -9.91498 -9.91439 -9.91349 -9.90041 -9.88694 -0.99923 -0.94266 -0.82241 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1.3853 -556.9261 -545.3044 -196.6448 -64.3408 -23.1169 -8.9483 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,11,5,8,6,12,4,7,10,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s4;s1s7;s9s10;s2s7;s12;s5;s5;s6;s8;s8;s9;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.704603 0.000000 7.948838 8.275512 0.000000 4.257781 4.926319 3.896463 0.000000 5.774670 6.250106 2.570680 1.518097 0.000000 3.722327 3.699892 4.731520 1.411921 2.554932 0.000000 2.447498 2.432988 6.052467 2.500231 3.886239 1.424704 0.000000 6.491148 6.915448 1.469444 2.565763 1.569732 3.410323 4.659683 0.000000 3.728836 5.178191 4.720614 1.419408 2.558061 2.420675 2.857427 3.398379 0.000000 1.396318 2.970550 6.590970 2.861520 4.378506 2.438388 1.433437 5.145397 2.456558 0.000000 2.440602 4.384605 6.014304 2.457155 3.850986 2.792963 2.470378 4.618019 1.405739 1.418617 0.000000 2.941900 1.264115 7.088719 3.858280 5.085504 2.535780 1.502611 5.768245 4.359348 2.578788 3.867327 0.000000 4.471279 2.417494 6.943325 4.343756 5.217417 2.937038 2.602640 5.809734 5.228375 3.943300 5.069816 1.534727 0.000000 6.267881 7.046544 2.802261 2.171076 1.107794 3.416907 4.639942 2.184030 2.722927 4.896238 4.107960 5.934169 6.172663 0.000000 6.266829 6.326484 2.803710 2.171413 1.107800 2.717340 4.127584 2.184253 3.426595 4.891660 4.602015 5.097861 4.935769 1.780352 0.000000 4.609965 3.979766 4.602921 2.155167 2.736413 1.095119 2.170680 3.471706 3.408751 3.430244 3.888048 2.718040 2.495861 3.719217 2.487337 0.000000 6.313408 7.104985 2.101496 2.787350 2.193730 3.790273 4.836118 1.106672 3.157661 5.034948 4.314522 6.062182 6.339586 2.534034 3.093714 4.114402 0.000000 6.313744 6.396958 2.101893 2.787720 2.192576 3.178350 4.350827 1.106546 3.778597 5.031702 4.785784 5.252274 5.151145 3.092697 2.531817 3.053823 1.770555 0.000000 4.605532 6.256361 4.609929 2.181550 2.768739 3.420358 3.954089 3.476459 1.096735 3.444534 2.166911 5.456067 6.293094 2.528991 3.759292 4.320416 3.040302 4.115680 0.000000 2.670217 5.068039 6.773375 3.449657 4.729197 3.891462 3.461554 5.424558 2.172713 2.177867 1.098511 4.752904 6.058037 4.814801 5.555909 4.986534 4.957664 5.677433 2.492153 0.000000 8.389589 8.422526 1.023670 4.289879 2.907618 4.923179 6.302407 2.115731 5.316688 7.022857 6.592379 7.191770 6.834426 3.238446 2.733288 4.571912 2.993570 2.439639 5.325819 7.436465 0.000000 8.388984 8.950473 1.023737 4.288919 2.907424 5.322171 6.632839 2.116052 4.911813 7.024655 6.271833 7.779028 7.733960 2.731490 3.239942 5.309904 2.440354 2.994203 4.579288 6.924278 1.699905 0.000000 4.956651 3.153314 6.759622 4.230280 4.939415 2.912805 2.912587 5.733876 5.239213 4.278834 5.258039 2.198265 1.105978 5.821976 4.473160 2.291476 6.391987 5.200943 6.253738 6.281103 6.551948 7.494934 0.000000 4.952492 3.153937 6.296027 4.228529 4.913301 2.911260 2.909039 5.229103 5.235886 4.274206 5.254084 2.197546 1.105961 5.958853 4.642860 2.296612 5.785685 4.428143 6.252248 6.278462 6.165697 7.164226 1.786583 0.000000 4.986409 2.490818 7.974056 5.429658 6.314852 4.018835 3.504755 6.866834 6.251035 4.720857 5.961356 2.146624 1.100385 7.270042 6.001235 3.586879 7.388656 6.152812 7.330037 6.888060 7.824987 8.791551 1.794851 1.795144 0.000000 0.992617 3.667177 8.321951 4.682491 6.176316 4.407122 3.274156 6.873533 3.865412 1.968797 2.464858 3.925524 5.449098 6.535165 6.784309 5.380684 6.559784 6.808062 4.561837 2.259620 8.852379 8.670187 5.899252 5.894427 5.978928 0.000000 1.3168284 0.4280113 0.3368999 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5063 LenP2D= 17231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.18D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.964016416407 -593.065963994924 -0.101947578517 -593.158348136998 -0.092384142074 -590.636410286685 2.521937850313 -593.011691442885 -2.375281156200 -593.251688433289 -0.239996990404 -593.263498953816 -0.011810520527 -593.266194339720 -0.002695385904 -593.266526098619 -0.000331758899 -593.266530874911 -0.000004776292 -593.266531837950 -0.000000963039 -593.266425654133 0.000106183818 -593.266425840968 -0.000000186836 -593.266425775491 0.000000065477 -593.266425867111 -0.000000091620 -593.266425870301 -0.000000003189 -593.266425870477 -0.000000000176 -593.266425870511 -0.000000000034 -593.266425870516 -0.000000000005 -593.266425871 19 5.913197933772e+02 -2.919644193105e+03 9.674527122756e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017667. IVT= 94418 IEndB= 94418 NGot= 2818572288 MDV= 2743489490 LenX= 2743489490 LenY= 2743464713 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36720055e+00 -7.26877870e-01 -7.64353177e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023024304 0.006930479 0.002883112 -0.031862946 -0.003100343 0.005348608 0.010276668 0.003206354 0.001381227 0.011079176 0.007461200 -0.008470455 -0.003426484 -0.001948706 -0.003987819 0.011130409 -0.007317135 -0.000166479 -0.003299586 0.021281144 -0.000357495 0.000455258 0.000605151 -0.000062904 -0.004577537 -0.010644084 0.002807274 0.004489721 -0.014630974 0.000572892 0.012531773 -0.008536115 -0.000432584 -0.004468370 0.018041738 -0.000968221 -0.002607502 -0.001492206 0.000624182 0.006097179 -0.004641903 -0.001002239 0.002117492 0.007383505 -0.001231422 -0.002263225 0.005569849 -0.000792231 -0.000715263 -0.005306255 0.003635533 -0.004006066 0.003686155 0.003191810 0.005512125 -0.003222819 -0.001267212 -0.003364220 -0.007417224 0.000996479 0.002258833 0.012823719 -0.001339354 0.009747676 -0.008740778 -0.000916605 0.007213466 0.003987487 -0.005165137 0.008341443 0.004590930 0.001935931 -0.004574057 -0.000304665 0.000756578 -0.003061658 -0.018264502 0.002026533 0.031862946 0.007920745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.280875227819 -593.280989994215 -0.000114766395 -593.280986280980 0.000003713235 -593.280991759348 -0.000005478368 -593.281002477832 -0.000010718484 -593.281001723358 0.000000754474 -593.281002771956 -0.000001048599 -593.281002770286 0.000000001671 -593.281002791173 -0.000000020887 -593.281002791602 -0.000000000430 -593.281002791636 -0.000000000033 -593.281002791634 0.000000000002 -593.281002792 12 5.903658076716e+02 -2.888073554476e+03 9.523379578120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017667. IVT= 94418 IEndB= 94418 NGot= 2818572288 MDV= 2743489490 LenX= 2743489490 LenY= 2743464713 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= 12246 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 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 -18.798846 -18.739263 -13.977052 -9.983086 -9.982337 -9.926884 -9.924307 -9.922448 -9.920851 -9.920639 -9.918306 -9.903987 -9.892635 -0.981261 -0.934627 -0.804974 -0.790016 -0.715107 -0.704250 -0.659184 -0.644211 -0.580961 -0.574529 -0.548717 -0.505994 -0.481270 -0.459652 -0.437241 -0.427890 -0.403781 -0.402566 -0.398464 -0.391862 -0.369033 -0.364587 -0.357879 -0.346442 -0.338832 -0.328718 -0.318388 -0.306064 -0.305135 -0.301012 -0.292882 -0.239677 -0.207420 -0.184071 -0.177654 -0.087788 -0.040151 -0.005705 0.028003 0.056356 0.073327 0.096963 0.098779 0.107341 0.116172 0.117379 0.129961 0.141871 0.146604 0.151715 0.160411 0.171107 0.177399 0.178148 0.189955 0.191845 0.200800 0.227562 0.232035 0.246834 0.256256 0.264163 0.266188 0.273468 0.276394 0.290237 0.303756 0.317101 0.324431 0.336101 0.338270 0.349261 0.354751 0.368234 0.380684 0.386850 0.396848 0.413910 0.414680 0.424147 0.432629 0.452214 0.460564 0.463913 0.489885 0.496797 0.514120 0.519730 0.528579 0.541104 0.566221 0.620552 0.622913 0.636613 0.644919 0.667120 0.718858 0.721759 0.735829 0.747739 0.777474 0.784565 0.816576 0.844337 0.871874 0.883263 0.921328 0.942669 0.944614 0.965383 0.968630 0.974198 1.039743 1.051449 1.068038 1.086412 1.098053 1.103941 1.111146 1.145198 1.150215 1.169983 1.212091 1.257423 1.286303 1.381853 1.424004 1.476583 1.684944 1.729985 22.283841 22.503259 22.544469 22.576243 22.593287 22.624734 22.656301 22.686719 22.703456 22.783201 31.459508 41.516066 41.557911 29.116292 29.116919 22.049933 15.956254 15.957127 15.960196 15.953756 15.954649 15.954170 15.955068 15.953223 15.956405 15.954639 2.567748 2.636429 1.728438 1.584701 1.629221 1.598455 1.493044 1.681930 1.503303 1.621051 1.461091 1.522841 1.645954 1.136346 1.400503 1.351572 1.333700 1.224243 1.388032 1.104022 1.277405 1.273552 1.628806 1.370314 1.330190 1.740524 1.615381 2.094121 1.661135 1.168645 1.472819 1.297885 1.706520 2.399458 1.694894 1.776133 1.614040 1.753930 1.503199 1.137591 1.305248 1.451748 1.419805 1.310385 1.165554 1.168750 1.256372 1.151261 1.583239 1.347157 1.265922 1.605482 1.144807 1.274728 1.496062 1.301417 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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|26 H 1S|2S 1.13236 0.85934 0.95656 0.89785 1.10176 1.05587 1.28464 0.34283 0.24049 0.50058 1.13256 0.85911 0.97991 0.86584 1.06464 1.35112 0.94163 0.22712 0.42704 0.34445 1.15927 0.83126 0.83251 0.73426 0.94119 0.94824 1.19670 0.21578 0.14769 0.53601 1.17437 0.81397 0.75245 0.39500 0.90355 0.90663 0.78173 -0.16494 -0.27801 0.18434 1.17430 0.81412 0.72311 0.68544 0.86663 0.92033 0.88170 0.13238 0.22737 0.14249 1.17438 0.81383 0.74865 0.61654 0.91093 0.94175 0.75812 0.09444 0.20271 0.25701 1.17433 0.81390 0.74766 0.46968 0.91024 0.88627 0.81643 -0.14100 -0.12283 0.22215 1.17438 0.81430 0.73357 0.60681 0.79632 0.93608 0.87779 0.08767 0.26377 0.11030 1.17441 0.81401 0.75489 0.55259 0.92065 0.92831 0.75518 0.15067 0.10259 0.23629 1.17447 0.81386 0.77376 0.36626 0.78820 0.94110 0.79020 0.04227 -0.02840 0.17853 1.17432 0.81411 0.74487 0.53460 0.90878 0.91630 0.81231 0.08658 0.13759 0.27420 1.17465 0.81385 0.79084 0.34733 0.85533 0.91463 0.68237 0.06100 0.08171 0.17006 1.17421 0.81424 0.72648 0.71811 0.94319 0.87237 0.91677 0.25895 0.17434 0.20245 0.51300 0.28710 0.51316 0.28499 0.51795 0.23078 0.51545 0.26351 0.51540 0.26232 0.51563 0.24685 0.51305 0.26986 0.50293 0.23043 0.50295 0.23087 0.50604 0.25919 0.50612 0.25894 0.50622 0.23125 0.48551 0.16238 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.372262 -0.193431 -0.542906 0.530916 -0.567860 -0.518358 0.223179 -0.400998 -0.389595 0.159741 -0.403669 0.108226 -0.801099 0.199900 0.201842 0.251270 0.221043 0.222277 0.237529 0.217082 0.266640 0.266181 0.234768 0.234944 0.262530 0.352109 0.00000 1.69423177e+00 -6.39790974e-01 -6.98181765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3063 -1.6262 -1.7746 4.9334 -92.3698 -59.7563 -81.7557 4.3967 -6.3431 -4.0036 -14.4092 18.2043 -3.7951 4.3967 -6.3431 -4.0036 63.1467 -35.6874 1.2577 -24.0258 -34.1220 -50.4879 -18.2797 -2.0749 3.2230 -2.3900 -3191.1584 -885.8556 -185.2855 28.1445 -184.9138 76.5398 -14.6663 5.3081 0.4721 -555.4396 -582.8605 -206.6456 -60.0769 -19.5072 -10.1890 0 -593.2810028 4.688E-9 9.231E-5 -10.7128509,13.5344455,-2.8215946,3.2688181,-4.7159531,-2.9765636 C01 [X(C10H13N1O2)] 1.6942318 -0.639791 -0.6981818 @ 0.000249782 0.000027934 -0.000051213 -0.000233367 -0.000040929 0.000043443 -0.000181876 -0.000060753 0.000087076 -0.000033114 -0.000114795 -0.000028037 0.000036489 0.000041890 0.000132373 -0.000037941 0.000168899 -0.000055763 0.000027291 -0.000144086 0.000026098 0.000194463 0.000066899 -0.000078182 0.000089911 0.000006669 -0.000032882 -0.000412229 0.000028610 0.000087119 0.000053095 -0.000019730 0.000001269 0.000147551 -0.000082097 -0.000033868 0.000209513 0.000164212 -0.000035285 0.000011825 -0.000046842 -0.000064014 -0.000000044 0.000055948 -0.000043295 0.000039242 -0.000051909 0.000026141 0.000001975 -0.000041525 0.000015581 -0.000029168 0.000024212 0.000003266 -0.000007230 -0.000031371 0.000037581 0.000029634 -0.000062657 0.000008499 0.000036591 0.000072600 -0.000052324 0.000061871 -0.000025455 -0.000028327 -0.000066034 -0.000016078 -0.000014451 -0.000053583 -0.000005368 0.000025270 -0.000091267 0.000028660 0.000013605 -0.000043380 0.000057060 0.000010321 166.11249999999995 AuxInfo=1/0/N:13,9,11,5,8,6,12,4,7,10,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s4;s1s7;s9s10;s2s7;s12;s5;s5;s6;s8;s8;s9;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000155965 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,11,5,8,6,12,4,7,10,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s4;s1s7;s9s10;s2s7;s12;s5;s5;s6;s8;s8;s9;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25568.inp" -scrdir="/scratch/" chk=000155965-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155965 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000431 0.000095 0.176222 0.032917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.034708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.0887645717 156 364 156 48 48 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,11,5,8,6,12,4,7,10,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s4;s1s7;s9s10;s2s7;s12;s5;s5;s6;s8;s8;s9;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.704602 0.000000 7.948839 8.275512 0.000000 4.257781 4.926319 3.896463 0.000000 5.774670 6.250105 2.570681 1.518096 0.000000 3.722327 3.699891 4.731520 1.411922 2.554932 0.000000 2.447498 2.432988 6.052467 2.500232 3.886239 1.424704 0.000000 6.491148 6.915447 1.469445 2.565763 1.569732 3.410323 4.659683 0.000000 3.728836 5.178191 4.720615 1.419408 2.558062 2.420675 2.857428 3.398379 0.000000 1.396319 2.970550 6.590970 2.861520 4.378505 2.438387 1.433437 5.145396 2.456558 0.000000 2.440603 4.384604 6.014304 2.457155 3.850986 2.792963 2.470378 4.618019 1.405738 1.418617 0.000000 2.941901 1.264115 7.088719 3.858280 5.085504 2.535780 1.502610 5.768245 4.359348 2.578788 3.867327 0.000000 4.471278 2.417494 6.943325 4.343756 5.217417 2.937038 2.602639 5.809734 5.228375 3.943299 5.069816 1.534726 0.000000 6.267881 7.046544 2.802262 2.171076 1.107794 3.416907 4.639942 2.184030 2.722927 4.896237 4.107959 5.934168 6.172663 0.000000 6.266829 6.326483 2.803710 2.171413 1.107800 2.717340 4.127584 2.184252 3.426596 4.891659 4.602015 5.097861 4.935769 1.780352 0.000000 4.609965 3.979766 4.602921 2.155168 2.736413 1.095119 2.170680 3.471706 3.408752 3.430244 3.888048 2.718040 2.495861 3.719217 2.487337 0.000000 6.313408 7.104985 2.101497 2.787350 2.193730 3.790273 4.836119 1.106672 3.157661 5.034947 4.314522 6.062182 6.339587 2.534034 3.093713 4.114403 0.000000 6.313745 6.396958 2.101894 2.787720 2.192575 3.178350 4.350827 1.106546 3.778597 5.031701 4.785783 5.252273 5.151144 3.092696 2.531816 3.053822 1.770556 0.000000 4.605533 6.256362 4.609929 2.181550 2.768739 3.420359 3.954090 3.476458 1.096735 3.444534 2.166911 5.456067 6.293094 2.528991 3.759292 4.320417 3.040301 4.115680 0.000000 2.670217 5.068039 6.773375 3.449657 4.729197 3.891462 3.461555 5.424558 2.172712 2.177868 1.098511 4.752905 6.058037 4.814801 5.555909 4.986535 4.957664 5.677432 2.492153 0.000000 8.389590 8.422527 1.023670 4.289879 2.907619 4.923180 6.302408 2.115731 5.316689 7.022857 6.592380 7.191770 6.834427 3.238446 2.733288 4.571913 2.993571 2.439640 5.325819 7.436465 0.000000 8.388985 8.950473 1.023737 4.288919 2.907425 5.322171 6.632839 2.116053 4.911814 7.024655 6.271833 7.779028 7.733961 2.731491 3.239942 5.309905 2.440354 2.994203 4.579288 6.924278 1.699905 0.000000 4.956651 3.153314 6.759622 4.230280 4.939414 2.912804 2.912587 5.733875 5.239213 4.278834 5.258039 2.198264 1.105978 5.821975 4.473159 2.291476 6.391987 5.200942 6.253738 6.281103 6.551948 7.494934 0.000000 4.952493 3.153937 6.296027 4.228530 4.913301 2.911259 2.909038 5.229103 5.235886 4.274206 5.254084 2.197545 1.105961 5.958853 4.642859 2.296612 5.785686 4.428142 6.252249 6.278463 6.165698 7.164226 1.786583 0.000000 4.986409 2.490819 7.974057 5.429658 6.314852 4.018835 3.504755 6.866834 6.251036 4.720857 5.961356 2.146624 1.100386 7.270042 6.001235 3.586879 7.388656 6.152812 7.330037 6.888061 7.824987 8.791551 1.794851 1.795144 0.000000 0.992616 3.667176 8.321951 4.682491 6.176316 4.407122 3.274156 6.873533 3.865412 1.968798 2.464858 3.925524 5.449097 6.535164 6.784309 5.380684 6.559785 6.808061 4.561838 2.259621 8.852380 8.670187 5.899252 5.894427 5.978927 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,11,5,8,6,12,4,7,10,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s4;s1s7;s9s10;s2s7;s12;s5;s5;s6;s8;s8;s9;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3168284 0.4280112 0.3368999 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= 5460 NPrTT= 27807 LenC2= 5063 LenP2D= 17231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.18D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.990786710132 -593.086726975913 -0.095940265781 -593.169981754063 -0.083254778150 -590.760729179327 2.409252574736 -593.006375692716 -2.245646513388 -593.263436393290 -0.257060700574 -593.277287297777 -0.013850904487 -593.280646052902 -0.003358755125 -593.281016850080 -0.000370797178 -593.281024219894 -0.000007369814 -593.281025567296 -0.000001347402 -593.280989909440 0.000035657856 -593.280990050396 -0.000000140956 -593.280990004739 0.000000045657 -593.280990088638 -0.000000083899 -593.280990094395 -0.000000005757 -593.280990094647 -0.000000000252 -593.280990094680 -0.000000000033 -593.280990094688 -0.000000000008 -593.280990095 19 5.903658856614e+02 -2.888073634787e+03 9.523379944590e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 2818572288 MDV= 2743489854 LenX= 2743489854 LenY= 2743465077 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 3.75D+02 1.19D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 1.55D+02 2.61D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 3.74D-01 7.18D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 2.45D-04 1.30D-03. 48 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.60D-08 1.14D-05. 5 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.21D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 7.66D-16 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.736 0.539 138.120 -9.830 3.032 69.269 331.615 2.996 261.111 -33.554 8.826 109.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.800S 2017-08-30T20:17:33.000+02:00 -18.79885 -18.73926 -13.97705 -9.98308 -9.98234 -9.92688 -9.92430 -9.92245 -9.92085 -9.92064 -9.91830 -9.90399 -9.89263 -0.98126 -0.93463 -0.80497 -0.79002 -0.71511 -0.70425 -0.65918 -0.64421 -0.58096 -0.57453 -0.54872 -0.50599 -0.48127 -0.45965 -0.43724 -0.42789 -0.40378 -0.40257 -0.39846 -0.39186 -0.36903 -0.36459 -0.35788 -0.34644 -0.33883 -0.32872 -0.31839 -0.30606 -0.30513 -0.30101 -0.29288 -0.23968 -0.20742 -0.18407 -0.17765 -0.08779 -0.04015 -0.00571 0.02800 0.05636 0.07333 0.09696 0.09878 0.10734 0.11617 0.11738 0.12996 0.14187 0.14661 0.15172 0.16041 0.17111 0.17740 0.17815 0.18996 0.19185 0.20080 0.22756 0.23204 0.24683 0.25627 0.26417 0.26619 0.27347 0.27642 0.29024 0.30376 0.31710 0.32444 0.33609 0.33827 0.34926 0.35475 0.36823 0.38068 0.38686 0.39685 0.41391 0.41469 0.42416 0.43265 0.45221 0.46056 0.46392 0.48989 0.49679 0.51411 0.51972 0.52857 0.54110 0.56622 0.62055 0.62291 0.63661 0.64492 0.66713 0.71885 0.72176 0.73582 0.74774 0.77748 0.78457 0.81657 0.84433 0.87187 0.88327 0.92133 0.94267 0.94461 0.96539 0.96864 0.97420 1.03975 1.05146 1.06804 1.08641 1.09806 1.10393 1.11115 1.14520 1.15024 1.16999 1.21210 1.25742 1.28630 1.38185 1.42400 1.47658 1.68494 1.72997 22.28384 22.50326 22.54447 22.57624 22.59329 22.62474 22.65631 22.68672 22.70346 22.78320 31.45951 41.51606 41.55791 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.372273 -0.193442 -0.542896 0.531032 -0.567829 -0.518389 0.223173 -0.401009 -0.389688 0.159747 -0.403666 0.108242 -0.801093 0.199883 0.201832 0.251281 0.221035 0.222274 0.237534 0.217090 0.266633 0.266178 0.234766 0.234943 0.262530 0.352112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.020161 -0.193442 -0.010085 0.531032 -0.166115 -0.267107 0.223173 0.042299 -0.152154 0.159747 -0.186576 0.108242 -0.068854 0.00000 -1.69491246e+00 -6.52472778e-01 6.84672790e-01 1.73736036e+02 5.39353328e-01 1.38120359e+02 -9.82987656e+00 3.03168711e+00 6.92687244e+01 -17.2444 -9.8435 -2.4880 0.0004 0.0004 0.0007 5.7400 17.3512 71.6610 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6145 15.1489 71.6322 87.1512 117.0493 179.0130 190.6813 202.3372 258.0973 298.3150 304.4474 355.2355 371.1080 381.5606 414.5287 428.5724 476.3956 507.7340 542.6897 564.3082 602.2790 633.1421 698.7229 740.1995 762.7850 772.6182 812.3439 889.7265 903.6241 939.7439 944.0903 945.3800 986.5792 1020.9176 1056.5646 1080.5361 1098.9857 1120.5613 1170.8569 1204.1759 1249.0787 1260.1862 1264.5581 1279.9404 1303.2600 1327.0358 1344.1603 1365.4331 1395.6741 1402.3552 1451.5254 1459.3469 1466.6857 1474.7336 1493.6913 1572.9150 1604.5652 1619.9091 1643.6544 2975.9259 2982.8861 2992.2356 3026.3713 3058.2491 3069.2879 3105.9615 3123.0631 3135.7772 3147.8135 3468.9563 3527.7493 3596.0261 4.0912 3.6740 5.1969 1.8368 3.8765 1.0638 3.6349 4.6662 1.1541 3.4129 3.1807 3.0236 4.4643 8.8736 1.3800 2.1958 3.1572 2.7766 2.3467 2.2077 4.1922 3.1743 5.2379 3.2556 1.2260 3.8136 1.5592 2.7637 1.9468 1.7814 1.5163 1.4238 4.6051 1.8283 2.2862 1.3366 4.2359 1.4987 1.2051 1.9299 3.3102 1.6874 1.4208 2.1911 1.4447 1.1703 1.2153 1.2310 6.3816 3.1160 1.0926 1.0962 1.0505 1.0980 2.7648 6.4403 7.2119 6.5848 1.0924 1.0592 1.0374 1.0603 1.1019 1.1064 1.0976 1.0877 1.0988 1.0959 1.0905 1.0445 1.0655 1.0982 0.0001 0.0005 0.0157 0.0082 0.0313 0.0201 0.0779 0.1126 0.0453 0.1789 0.1737 0.2248 0.3622 0.7612 0.1397 0.2376 0.4222 0.4217 0.4072 0.4142 0.8960 0.7497 1.5067 1.0510 0.4203 1.3413 0.6062 1.2890 0.9366 0.9269 0.7963 0.7498 2.6409 1.1227 1.5037 0.9195 3.0143 1.1087 0.9733 1.6488 3.0429 1.5789 1.3386 2.1149 1.4458 1.2142 1.2937 1.3522 7.3240 3.6105 1.3563 1.3755 1.3314 1.4070 3.6344 9.3879 10.9399 10.1807 1.7388 5.5266 5.4385 5.5935 5.9462 6.0968 6.0919 6.1823 6.3141 6.3489 6.3662 7.4056 7.8128 8.3669 5.8082 3.9505 0.8265 1.7164 1.6848 1.0837 0.9708 1.2677 56.7872 9.3110 7.8541 2.3518 1.2701 7.1931 90.7105 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