Gaussian 09 GINC-KIMIK2065 CBGUSER 000226320 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1695999999999 0 1 AuxInfo=1/0/N:15,9,12,8,7,6,11,10,13,14,3,4,5,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:25S1OOOO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s3s10;s9s11;s1s7;s4s5s13;s2;s7;s7;s8;s9;s12;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18637.inp" -scrdir="/scratch/" chk=000226320.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226320 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 15 15 15 13 10 15 11 24 14 25 14 7 8 9 13 16 17 10 18 12 19 11 12 20 14 21 22 23 1.6637 1.3624 1.4262 1.3621 0.9727 1.3414 0.9809 1.2142 1.4913 1.3948 1.3949 1.5095 1.0977 1.0978 1.3947 1.0874 1.3949 1.0867 1.3948 1.3949 1.0867 1.5012 1.0947 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 14 7 7 8 6 6 6 13 13 16 6 6 10 6 6 12 2 2 8 3 3 10 9 9 11 1 1 7 4 4 5 2 2 2 21 21 22 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 24 25 8 9 9 13 16 17 16 17 17 10 18 18 12 19 19 8 11 11 10 12 12 11 20 20 7 14 14 5 13 13 21 22 23 22 23 23 117.0332 109.0132 112.2288 120.0086 119.9902 120.0011 112.7618 110.1268 110.1499 109.7562 108.5086 105.2542 120.0023 120.3461 119.6516 119.9988 120.8111 119.19 119.4598 120.5381 120.0022 120.5624 119.437 120.0006 119.995 119.2381 120.7669 125.6222 115.9157 118.4609 127.8469 109.1546 122.9964 110.4895 110.6325 108.2736 110.0745 108.6526 108.6552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 24 24 25 25 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 16 16 17 17 6 6 18 18 6 6 19 19 2 2 8 8 3 3 10 10 1 1 7 7 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 15 15 15 11 11 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 8 11 21 22 23 10 12 5 13 13 16 17 13 16 17 10 18 10 18 12 19 12 19 1 14 1 14 1 14 2 11 2 11 11 20 11 20 3 12 3 12 9 20 9 20 4 5 4 5 -90.0596 89.9986 61.3837 -60.7727 -179.7379 -179.9525 0.0552 0.1887 179.6571 90.0025 -147.0294 -31.3741 -89.9578 33.0103 148.6657 -179.9575 0.0566 0.0028 -179.9832 179.9502 -0.1597 -0.01 179.88 92.9341 -86.6481 -30.2406 150.1773 -144.7623 35.6556 -179.9449 -0.0028 0.0412 179.9833 0.0173 179.9751 -179.8745 0.0833 -0.0407 179.9515 -179.9822 0.0101 179.9751 0.0179 -0.0173 -179.9744 90.8789 -89.6216 -89.4987 90.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5931 LenP2D= 19725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.80D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00209 0.00483 0.00985 0.01254 0.01664 0.01830 0.02151 0.02157 0.02163 0.02168 0.02170 0.02182 0.02352 0.02492 0.02701 0.03044 0.05442 0.05838 0.06612 0.09422 0.10074 0.10775 0.12875 0.14112 0.15114 0.15948 0.15970 0.16008 0.16018 0.16151 0.16657 0.19781 0.21989 0.22895 0.23734 0.24126 0.24577 0.24821 0.24992 0.25159 0.25433 0.26262 0.30625 0.31998 0.32590 0.33876 0.34013 0.34176 0.34405 0.34576 0.35179 0.35194 0.35278 0.35567 0.38485 0.41663 0.42268 0.43628 0.46464 0.46741 0.47559 0.50225 0.51372 0.52765 0.53223 0.54003 0.57246 0.93102 RFO step: Lambda=-1.25464371D-08. 1 2 0.00043627 0.00000014 0.00000009 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 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 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 3.18032 2.64885 2.79478 2.66297 1.86975 2.65868 1.88172 2.35703 2.90079 2.67140 2.67874 2.86769 2.08328 2.08754 2.67068 2.06812 2.66251 2.06997 2.69595 2.67229 2.07577 2.86829 2.09193 2.08044 2.07963 2.07320 1.92635 1.90216 2.11247 2.09509 2.07549 1.91388 1.93709 1.91268 1.89327 1.90451 1.90202 2.12463 2.10888 2.04967 2.09544 2.09564 2.09209 2.02704 2.18106 2.07254 2.06549 2.12850 2.08903 2.10855 2.09220 2.08232 2.16509 2.07984 2.03786 2.13422 1.93145 2.21736 1.92611 1.94116 1.82437 1.91706 1.91804 1.93547 -2.42299 0.79659 0.99143 -1.14079 3.05280 3.10056 -0.02199 -0.00231 -3.12605 1.86872 -2.32300 -0.22142 -1.25496 0.83650 2.93809 3.13613 -0.00475 -0.02318 3.11912 -3.12934 0.00607 0.02979 -3.11798 1.91588 -1.19524 -0.20217 2.96990 -2.27218 0.89989 -3.07639 -0.00769 0.06451 3.13322 -0.00565 3.12012 -3.14108 -0.01530 -0.02925 3.09374 -3.09099 0.03200 3.09663 -0.02924 -0.02567 3.13165 2.59040 -0.53229 -0.58011 2.58039 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00002 -0.00009 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00009 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00011 -0.00001 -0.00002 0.00001 0.00011 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00013 0.00003 -0.00002 0.00000 -0.00008 -0.00007 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00009 0.00008 0.00002 0.00005 -0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00010 0.00000 0.00010 -0.00004 0.00007 -0.00002 0.00001 0.00004 0.00003 0.00003 -0.00007 -0.00005 -0.00037 -0.00046 0.00025 0.00017 0.00019 0.00036 0.00038 -0.00007 -0.00013 0.00024 0.00035 0.00027 0.00020 0.00030 0.00022 -0.00005 -0.00013 -0.00001 -0.00009 0.00006 0.00004 0.00002 0.00000 -0.00017 -0.00007 -0.00028 -0.00019 -0.00016 -0.00006 -0.00011 -0.00002 -0.00002 0.00006 0.00000 0.00000 0.00002 0.00002 0.00015 0.00012 0.00006 0.00003 -0.00005 -0.00006 -0.00002 -0.00003 0.00064 0.00058 0.00055 0.00049 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00006 -0.00005 0.00006 -0.00001 -0.00003 0.00004 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00005 -0.00006 0.00001 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00022 -0.00020 0.00071 0.00069 0.00069 0.00024 0.00031 0.00004 0.00002 -0.00005 -0.00009 -0.00005 -0.00005 -0.00008 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00015 -0.00021 -0.00016 -0.00022 -0.00018 -0.00023 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00007 0.00000 0.00009 0.00002 -0.00007 -0.00005 0.00001 0.00002 -0.00015 -0.00017 -0.00009 -0.00011 0.00005 0.00005 -0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00018 -0.00001 -0.00002 0.00001 0.00007 0.00000 -0.00007 -0.00001 0.00002 -0.00001 0.00010 0.00007 -0.00003 -0.00003 -0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00012 0.00010 0.00003 0.00007 -0.00005 -0.00002 0.00001 -0.00005 0.00004 -0.00010 0.00003 0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00003 0.00006 -0.00007 -0.00005 -0.00059 -0.00066 0.00096 0.00086 0.00088 0.00059 0.00069 -0.00003 -0.00011 0.00019 0.00026 0.00022 0.00015 0.00022 0.00018 -0.00003 -0.00013 0.00001 -0.00010 0.00007 0.00005 0.00004 0.00002 -0.00032 -0.00028 -0.00044 -0.00040 -0.00033 -0.00030 -0.00012 -0.00005 -0.00002 0.00005 -0.00004 -0.00004 -0.00001 -0.00002 0.00022 0.00012 0.00015 0.00006 -0.00011 -0.00011 -0.00001 -0.00001 0.00050 0.00042 0.00046 0.00038 3.18037 2.64890 2.79472 2.66299 1.86974 2.65868 1.88171 2.35705 2.90071 2.67139 2.67873 2.86769 2.08328 2.08755 2.67068 2.06811 2.66252 2.06996 2.69590 2.67229 2.07576 2.86811 2.09192 2.08042 2.07964 2.07326 1.92634 1.90210 2.11246 2.09510 2.07548 1.91398 1.93715 1.91265 1.89324 1.90444 1.90198 2.12462 2.10890 2.04967 2.09544 2.09565 2.09208 2.02692 2.18115 2.07256 2.06556 2.12845 2.08901 2.10856 2.09216 2.08237 2.16499 2.07987 2.03793 2.13422 1.93145 2.21735 1.92608 1.94121 1.82439 1.91712 1.91797 1.93542 -2.42357 0.79594 0.99239 -1.13993 3.05368 3.10116 -0.02129 -0.00234 -3.12616 1.86890 -2.32275 -0.22120 -1.25481 0.83672 2.93827 3.13610 -0.00488 -0.02318 3.11903 -3.12926 0.00613 0.02983 -3.11797 1.91556 -1.19552 -0.20261 2.96950 -2.27251 0.89960 -3.07651 -0.00774 0.06449 3.13326 -0.00569 3.12009 -3.14109 -0.01532 -0.02903 3.09386 -3.09083 0.03206 3.09652 -0.02935 -0.02568 3.13164 2.59089 -0.53187 -0.57965 2.58077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.002160 0.000436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.962115e-08 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 15 15 15 13 10 15 11 24 14 25 14 7 8 9 13 16 17 10 18 12 19 11 12 20 14 21 22 23 1.683 1.4017 1.4789 1.4092 0.9894 1.4069 0.9958 1.2473 1.535 1.4136 1.4175 1.5175 1.1024 1.1047 1.4133 1.0944 1.4089 1.0954 1.4266 1.4141 1.0984 1.5178 1.107 1.1009 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 10 11 14 7 7 8 6 6 6 13 13 16 6 6 10 6 6 12 2 2 8 3 3 10 9 9 11 1 1 7 4 4 5 2 2 2 21 21 22 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 24 25 8 9 9 13 16 17 16 17 17 10 18 18 12 19 19 8 11 11 10 12 12 11 20 20 7 14 14 5 13 13 21 22 23 22 23 23 118.7855 110.3716 108.986 121.0358 120.0395 118.9168 109.657 110.9868 109.5887 108.4763 109.1204 108.9779 121.7321 120.8302 117.4377 120.0597 120.0713 119.8681 116.1408 124.9653 118.7477 118.3441 121.9543 119.6926 120.811 119.8745 119.3084 124.0505 119.1661 116.7608 122.2816 110.6637 127.0456 110.3578 111.2201 104.5285 109.8392 109.8956 110.894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 15 15 10 10 10 24 24 25 25 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 16 16 17 17 6 6 18 18 6 6 19 19 2 2 8 8 3 3 10 10 1 1 7 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 10 10 15 15 15 11 11 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 8 11 21 22 23 10 12 5 13 13 16 17 13 16 17 10 18 10 18 12 19 12 19 1 14 1 14 1 14 2 11 2 11 11 20 11 20 3 12 3 12 9 20 9 20 4 5 4 -138.8269 45.6415 56.8049 -65.3624 174.9125 177.6491 -1.2597 -0.1321 -179.1094 107.0697 -133.0983 -12.6863 -71.9039 47.9281 168.3401 179.6868 -0.2722 -1.3283 178.7126 -179.2979 0.348 1.7069 -178.6472 109.7719 -68.482 -11.5833 170.1628 -130.186 51.56 -176.2642 -0.4403 3.6961 179.52 -0.3239 178.7699 -179.9705 -0.8767 -1.6761 177.2581 -177.1006 1.8336 177.4238 -1.6751 -1.4707 179.4304 148.4189 -30.4979 -33.2379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1695999999999 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AuxInfo=1/0/N:15,9,12,8,7,6,11,10,13,14,3,4,5,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:25S1OOOO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s3s10;s9s11;s1s7;s4s5s13;s2;s7;s7;s8;s9;s12;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.287371 0.000000 7.519874 2.900613 0.000000 3.901656 5.115278 6.739955 0.000000 3.189693 6.192267 6.989000 2.325847 0.000000 3.775657 3.707473 4.251457 3.348832 4.051328 0.000000 2.827574 4.952322 5.786218 2.803948 3.718688 1.535031 0.000000 4.991844 2.389072 3.720990 3.372504 4.486289 1.413646 2.567547 0.000000 3.942359 4.240153 3.753420 4.514579 4.602466 1.417530 2.558176 2.438381 0.000000 6.085787 1.401711 2.435160 4.548700 5.367870 2.469259 3.876800 1.413262 2.842787 0.000000 6.190726 2.508402 1.409182 5.479029 5.816110 2.843339 4.378326 2.443766 2.454767 1.426633 0.000000 5.242485 3.772904 2.468767 5.447149 5.460276 2.448534 3.854281 2.807120 1.408940 2.456349 1.414115 0.000000 1.682951 5.790281 6.477085 2.406314 2.478027 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6.160918 3.443441 4.732389 3.905552 2.175654 3.448907 2.174179 1.098448 5.210269 5.808057 5.162637 4.885298 5.581806 4.999615 2.501626 0.000000 7.908261 2.133489 3.260459 5.614515 6.106201 4.875319 6.123211 3.750920 5.179201 2.763475 3.309289 4.520424 6.509050 5.921380 1.106999 7.016480 6.175987 3.954630 6.203056 5.216867 0.000000 8.683173 2.139609 2.257845 6.843661 7.422710 5.261621 6.688430 4.185944 5.304041 2.833007 2.938045 4.318467 7.353513 7.091111 1.100923 7.390489 6.818735 4.594669 6.336956 4.833188 1.806848 0.000000 9.075469 2.053025 3.878721 6.492657 7.469255 5.679113 6.881327 4.348960 6.144239 3.340059 4.106643 5.483097 7.557427 7.075201 1.100494 7.701245 6.727700 4.310114 7.231322 6.220692 1.807122 1.813091 0.000000 7.698423 3.878401 0.989431 7.377425 7.404553 4.701235 6.213985 4.424585 3.917463 3.267042 1.983808 2.516901 6.840885 7.093029 3.839767 6.572946 6.794655 5.373247 4.628092 2.329445 4.114527 3.106678 4.814995 0.000000 4.656640 5.327726 7.088787 0.995762 2.399682 4.140349 3.772823 3.950657 5.250911 4.950222 5.931030 6.039734 3.273321 1.970408 6.027230 4.802274 3.399607 3.433564 5.749420 6.998521 5.513013 6.933473 6.426917 7.767785 0.000000 0.9445721 0.2907816 0.2514407 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5912 LenP2D= 19650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.16D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1084.74226377696 -1084.53710910601 0.205154670959 -1084.83669547422 -0.299586368215 -1084.83759173710 -0.000896262879 -1085.00093444515 -0.163342708051 -1085.02967210401 -0.028737658858 -1085.03174596382 -0.002073859815 -1085.03276830823 -0.001022344406 -1085.03282075466 -0.000052446428 -1085.03282292257 -0.000002167915 -1085.03285153925 -0.000028616675 -1085.03285147915 0.000000060101 -1085.03285172185 -0.000000242703 -1085.03285186278 -0.000000140930 -1085.03285189035 -0.000000027575 -1085.03285189378 -0.000000003422 -1085.03285189388 -0.000000000106 -1085.03285189390 -0.000000000020 -1085.03285189391 -0.000000000008 -1085.03285189 19 1.081923772546e+03 -4.684166424559e+03 1.452188379264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 498073600 MDV= 371051467 LenX= 371051467 LenY= 371019342 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.74611893e-02 -1.19429133e-01 -1.86414142e-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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003655091 -0.012499333 0.008293064 -0.021898372 0.014652916 -0.027654744 -0.025873281 0.020322294 0.003321615 0.026744070 0.005692611 -0.021794875 -0.023533577 0.042723445 0.031943619 0.002820874 0.000820740 -0.001761947 0.016784965 -0.001570297 -0.013049139 0.000642069 0.001008334 -0.000318241 -0.001212573 -0.010783265 0.004458281 0.011148648 0.001717921 0.000263514 0.007207451 -0.014754134 0.002314519 0.008959481 -0.008029343 -0.001166801 0.003107668 -0.004020643 -0.001285049 -0.010897877 -0.047400670 -0.013799523 -0.001223947 0.010578508 0.012751000 0.003311087 -0.005028426 0.003417169 0.000750187 0.005754502 -0.004100479 -0.000172691 0.005462244 -0.001796622 0.004568185 -0.003945600 0.000289034 -0.004933616 -0.005782380 0.003017167 0.008736545 0.002780270 0.004276397 -0.002153178 -0.002225098 0.008639936 -0.003506581 0.002708766 -0.003739138 -0.008456012 -0.011374099 0.006210316 0.005425386 0.013190738 0.001270926 0.047400670 0.012819719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.05567246545 -1085.05568507248 -0.000012607032 -1085.05568454387 0.000000528610 -1085.05568515172 -0.000000607845 -1085.05568516810 -0.000000016383 -1085.05568517416 -0.000000006062 -1085.05568517445 -0.000000000284 -1085.05568517447 -0.000000000021 -1085.05568517449 -0.000000000020 -1085.05568517 9 1.080834553888e+03 -4.655673784357e+03 1.438686953438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 498073600 MDV= 371051467 LenX= 371051467 LenY= 371019342 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -88.084411 -18.826280 -18.809172 -18.786542 -18.783419 -10.055305 -9.991124 -9.981187 -9.971193 -9.939819 -9.929191 -9.924867 -9.922468 -9.915807 -9.911962 -7.685879 -5.707544 -5.707131 -5.694079 -1.031278 -0.988037 -0.957442 -0.952151 -0.795527 -0.768747 -0.703255 -0.694028 -0.645337 -0.629790 -0.622408 -0.577218 -0.539531 -0.515466 -0.506546 -0.462713 -0.453353 -0.434871 -0.427955 -0.424513 -0.409123 -0.406150 -0.394945 -0.385856 -0.374893 -0.368452 -0.358684 -0.355520 -0.334623 -0.331679 -0.322336 -0.305677 -0.292025 -0.289006 -0.276953 -0.253876 -0.247104 -0.221689 -0.201277 -0.193541 -0.145867 -0.047669 -0.038989 -0.033285 0.012942 0.024118 0.046783 0.071185 0.076689 0.094641 0.113504 0.117174 0.122476 0.136469 0.141663 0.147461 0.161215 0.169806 0.176127 0.183882 0.184413 0.193906 0.209852 0.221452 0.227344 0.232376 0.237977 0.255527 0.265920 0.277928 0.286906 0.292230 0.312143 0.315612 0.324731 0.337995 0.344935 0.358081 0.367374 0.370802 0.380770 0.386988 0.395541 0.400749 0.415084 0.427376 0.435941 0.446128 0.456698 0.463598 0.471006 0.495534 0.506553 0.516849 0.527269 0.548391 0.567410 0.571280 0.589713 0.602765 0.607429 0.627508 0.644315 0.684638 0.694491 0.713549 0.719639 0.725764 0.758141 0.773458 0.789172 0.808516 0.815216 0.838751 0.839950 0.849129 0.879496 0.900453 0.923519 0.925884 0.971014 0.985849 1.007436 1.018766 1.023993 1.050185 1.065191 1.104489 1.114176 1.139502 1.162330 1.188258 1.212530 1.323982 1.346249 1.429874 1.564607 1.668553 1.720625 1.746370 5.094962 5.130040 5.161309 7.359719 22.244667 22.378164 22.517794 22.520513 22.547684 22.576911 22.626165 22.649168 22.692550 22.772662 41.437765 41.504301 41.513490 41.554981 191.591926 121.096096 29.116234 29.116919 29.117194 29.116855 15.957141 15.956560 15.956384 15.956272 15.958531 15.955960 15.955320 15.954607 15.954798 15.953526 18.391861 17.453348 17.457339 17.473665 2.514073 2.542664 2.586037 2.860325 1.553709 1.740340 1.822047 1.675064 1.957196 1.658496 1.805348 1.526696 1.779679 1.950169 1.526262 1.640048 1.442658 1.805401 1.516239 1.831776 1.573294 1.235332 1.397620 1.350058 1.455562 1.545779 1.585389 2.213882 1.788924 1.472688 2.000654 1.718192 2.331774 1.586179 1.763256 1.930030 2.452781 1.570114 1.933564 1.879364 1.948313 1.654716 1.840501 1.974646 1.602847 1.638926 1.919996 2.053983 1.625080 1.824683 1.375194 1.579745 1.841944 1.471231 1.501673 1.719958 1.938336 1.403597 1.432776 1.609291 1.135016 1.709496 1.583839 1.383168 1.892128 1.414064 1.256001 1.450604 1.468767 1.662565 1.473367 1.475774 2.045697 1.767202 1.673607 2.294750 1.460496 2.196879 2.052236 1.698737 1.883556 1.904524 1.780894 1.941332 2.027969 1.599748 1.988177 1.990265 2.316173 2.580732 2.287797 2.045552 2.564589 2.137876 1.984902 2.382484 2.768610 2.562342 2.657118 2.396807 3.121522 2.224322 2.335827 2.617335 2.503348 2.547214 2.493314 2.433111 2.762414 2.710530 2.612618 2.791077 2.522673 2.995292 2.754398 2.748592 2.876666 2.939795 2.972006 2.791610 2.907866 2.782925 2.823368 2.800919 2.996641 2.895091 2.725124 2.792546 2.864113 2.708824 2.782924 2.649924 2.740915 2.769582 2.784907 2.946415 4.865437 5.154504 5.075308 5.381527 13.852503 13.839577 13.930614 29.703816 57.412112 57.408526 57.396550 57.397403 57.395534 57.406999 57.398771 57.383215 57.398183 57.384301 105.854442 105.845455 105.843108 105.841598 495.126341 1.080834553888D+03 PT3059.900S 2018-01-12T03:13:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O C C C C C C C C C C H H H H H H H H H H 0.132930 -0.274054 -0.394574 -0.367016 -0.189776 0.580581 -0.600320 -0.506845 -0.416722 0.254137 0.169643 -0.398836 -0.291971 0.185771 -0.532026 0.257625 0.235246 0.253622 0.252695 0.221641 0.222176 0.228841 0.232792 0.357580 0.386862 0.00000 -10.05531 -9.99112 -9.98119 -9.97119 -9.93982 -9.92919 -9.92487 -9.92247 -9.91581 -9.91196 -7.68588 -5.70754 -5.70713 -5.69408 -1.03128 -0.98804 -0.95744 -0.95215 -0.79553 -0.76875 -0.70325 -0.69403 -0.64534 -0.62979 -0.62241 -0.57722 -0.53953 -0.51547 -0.50655 -0.46271 -0.45335 -0.43487 -0.42796 -0.42451 -0.40912 -0.40615 -0.39495 -0.38586 -0.37489 -0.36845 -0.35868 -0.35552 -0.33462 -0.33168 -0.32234 -0.30568 -0.29203 -0.28901 -0.27695 -0.25388 -0.24710 -0.22169 -0.20128 -0.19354 -0.14587 -0.04767 -0.03899 -0.03329 0.01294 0.02412 0.04678 0.07119 0.07669 0.09464 0.11350 0.11717 0.12248 0.13647 0.14166 0.14746 0.16121 0.16981 0.17613 0.18388 0.18441 0.19391 0.20985 0.22145 0.22734 0.23238 0.23798 0.25553 0.26592 0.27793 0.28691 0.29223 0.31214 0.31561 0.32473 0.33799 0.34493 0.35808 0.36737 0.37080 0.38077 0.38699 0.39554 0.40075 0.41508 0.42738 0.43594 0.44613 0.45670 0.46360 0.47101 0.49553 0.50655 0.51685 0.52727 0.54839 0.56741 0.57128 0.58971 0.60276 0.60743 0.62751 0.64431 0.68464 0.69449 0.71355 0.71964 0.72576 0.75814 0.77346 0.78917 0.80852 0.81522 0.83875 0.83995 0.84913 0.87950 0.90045 0.92352 0.92588 0.97101 0.98585 1.00744 1.01877 1.02399 1.05018 1.06519 1.10449 1.11418 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74108 1.22730 0.97816 1.00864 1.08159 0.90419 1.79548 1.79815 1.80120 0.21223 0.21149 0.21110 0.64801 0.68937 0.72538 0.59081 0.50946 0.72305 1.13232 0.85942 0.94207 0.90583 1.22964 1.06413 1.13598 0.37480 0.26924 0.37704 1.13230 0.85945 0.94630 0.90270 1.06123 1.16024 1.23473 0.32452 0.37809 0.44964 1.13238 0.85937 0.95417 0.89370 1.25889 0.99419 1.18775 0.51024 0.21543 0.41811 1.13257 0.85910 0.98309 0.85108 1.00328 1.30256 1.05781 0.34520 0.43215 0.22349 1.17439 0.81403 0.75281 0.39414 0.85230 0.89901 0.83006 -0.06431 -0.23060 0.06623 1.17424 0.81412 0.72398 0.70824 0.84747 0.96852 0.87781 0.03961 0.28049 0.12859 1.17435 0.81398 0.74983 0.57589 0.87992 0.91624 0.83008 0.14797 0.19234 0.25205 1.17437 0.81407 0.75005 0.55576 0.89116 0.91382 0.81347 0.11292 0.18621 0.17021 1.17440 0.81399 0.76791 0.31969 0.89491 0.79201 0.85816 -0.01098 0.01244 0.13604 1.17442 0.81398 0.76965 0.33551 0.75972 0.93073 0.84754 0.02149 0.02329 0.14943 1.17433 0.81413 0.74511 0.53729 0.90407 0.88732 0.84341 0.11065 0.09351 0.24003 1.17468 0.81382 0.77651 0.62961 0.78306 0.88691 0.81214 0.17592 0.06648 0.18929 1.17468 0.81388 0.81070 0.22249 0.73342 0.85687 0.83491 0.17170 0.07404 0.07744 1.17437 0.81432 0.74930 0.68918 0.90528 0.89245 0.82973 0.16877 0.16016 0.13440 0.50846 0.23725 0.50456 0.23825 0.51052 0.21759 0.51396 0.23679 0.51250 0.27059 0.51265 0.27467 0.50925 0.22622 0.51410 0.25526 0.48179 0.15544 0.47094 0.14181 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 S O O O O C C C C C C C C C C H H H H H H H H H H 0.143316 -0.290467 -0.449192 -0.424221 -0.190317 0.511936 -0.563052 -0.532652 -0.382030 0.241416 0.174234 -0.349853 -0.308430 0.229857 -0.517955 0.254292 0.257190 0.271884 0.249251 0.216912 0.212677 0.264539 0.230636 0.362771 0.387258 0.00000 -1.19341466e+00 2.04156070e-01 3.25823242e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0334 0.5189 0.0828 3.0785 -96.2908 -82.9475 -98.6237 10.2348 -17.0793 -0.3949 -3.6702 9.6732 -6.0030 10.2348 -17.0793 -0.3949 -171.9078 86.7477 -16.6617 -48.9428 33.1876 -1.5946 -55.0722 10.5654 12.4350 6.2983 -3823.8178 -1260.5980 -439.5656 566.6763 -192.4639 470.5575 13.6482 -48.5996 17.9296 -753.9997 -753.2486 -297.6941 -15.1386 -27.7775 152.2649 0 -1085.0556852 8.039E-9 1.312E-5 -2.7286717,7.1917766,-4.4631049,7.6093324,-12.6980077,-0.2936048 C01 [X(C10H10O4S1)] -1.1934147 0.2041561 0.0325823 @ 0.000000666 -0.000017239 0.000005034 0.000010328 0.000033626 0.000008137 -0.000009681 -0.000011868 -0.000012605 0.000000370 -0.000004788 -0.000003720 0.000003288 -0.000002482 0.000016714 0.000006439 -0.000009553 0.000003448 -0.000015768 -0.000011471 0.000011252 0.000004671 0.000002615 -0.000012325 0.000003508 0.000002968 -0.000002508 -0.000009200 -0.000042982 0.000015265 0.000009703 0.000026366 -0.000001406 -0.000011580 0.000001338 -0.000001980 0.000002359 0.000060055 0.000009893 -0.000006476 -0.000027595 -0.000033129 0.000000526 -0.000021159 -0.000007448 0.000006290 0.000002739 -0.000002484 -0.000001715 0.000002400 0.000002245 -0.000000928 -0.000000141 0.000001908 -0.000002154 0.000000937 0.000002216 0.000003784 -0.000000298 -0.000001130 0.000002697 0.000007778 -0.000006868 0.000001060 0.000003077 -0.000002230 -0.000003577 0.000001955 0.000001611 0.000005058 0.000010336 0.000008359 0.000000335 -0.000006613 0.000001751 216.1695999999999 AuxInfo=1/0/N:15,9,12,8,7,6,11,10,13,14,3,4,5,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:25S1OOOO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s3s10;s9s11;s1s7;s4s5s13;s2;s7;s7;s8;s9;s12;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000226320 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:15,9,12,8,7,6,11,10,13,14,3,4,5,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:25S1OOOO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s3s10;s9s11;s1s7;s4s5s13;s2;s7;s7;s8;s9;s12;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19524.inp" -scrdir="/scratch/" chk=000226320-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226320 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000036 0.101215 0.033832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.090490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.0965932588 178 412 178 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:15,9,12,8,7,6,11,10,13,14,3,4,5,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:25S1OOOO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s3s10;s9s11;s1s7;s4s5s13;s2;s7;s7;s8;s9;s12;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.287372 0.000000 7.519874 2.900613 0.000000 3.901656 5.115278 6.739954 0.000000 3.189693 6.192267 6.988999 2.325846 0.000000 3.775657 3.707474 4.251457 3.348832 4.051328 0.000000 2.827574 4.952322 5.786217 2.803949 3.718688 1.535030 0.000000 4.991844 2.389072 3.720990 3.372504 4.486288 1.413646 2.567547 0.000000 3.942358 4.240154 3.753420 4.514579 4.602465 1.417531 2.558176 2.438382 0.000000 6.085786 1.401712 2.435159 4.548699 5.367870 2.469259 3.876799 1.413262 2.842787 0.000000 6.190726 2.508402 1.409181 5.479029 5.816110 2.843340 4.378326 2.443767 2.454768 1.426633 0.000000 5.242485 3.772905 2.468767 5.447150 5.460276 2.448534 3.854281 2.807121 1.408940 2.456349 1.414116 0.000000 1.682951 5.790281 6.477085 2.406314 2.478027 2.495270 1.517519 3.496096 3.170075 4.704794 5.098405 4.454109 0.000000 2.761506 5.589940 6.615119 1.406913 1.247286 3.142137 2.584745 3.630266 3.959936 4.732835 5.325886 4.983503 1.517831 0.000000 8.245489 1.478933 2.897114 6.006519 6.767809 4.867942 6.175038 3.640589 5.184932 2.479618 3.085661 4.450954 6.804711 6.404195 0.000000 2.841255 5.700219 6.256532 3.814993 4.574537 2.187196 1.102423 3.361405 2.799903 4.567990 4.877343 4.152064 2.139756 3.496654 6.977062 0.000000 3.588018 4.880080 6.238375 2.443009 4.020005 2.171097 1.104679 2.651378 3.453806 4.059055 4.863199 4.612850 2.149740 2.781221 6.174250 1.796589 0.000000 5.332357 2.552303 4.581654 2.931650 4.551206 2.186748 2.791325 1.094400 3.439411 2.149508 3.422979 3.901220 3.700340 3.607954 3.840233 3.668090 2.426732 0.000000 3.401929 5.335326 4.638241 4.957820 4.744182 2.182962 2.761239 3.434722 1.095379 3.938104 3.443903 2.173046 3.116654 4.170114 6.257565 2.680940 3.813529 4.353177 0.000000 5.729543 4.673859 2.708259 6.415518 6.160918 3.443441 4.732388 3.905553 2.175653 3.448907 2.174179 1.098448 5.210268 5.808056 5.162637 4.885297 5.581807 4.999615 2.501625 0.000000 7.908262 2.133490 3.260459 5.614515 6.106201 4.875320 6.123211 3.750921 5.179202 2.763476 3.309289 4.520425 6.509050 5.921380 1.107000 7.016480 6.175987 3.954630 6.203056 5.216867 0.000000 8.683173 2.139609 2.257845 6.843661 7.422710 5.261622 6.688430 4.185945 5.304042 2.833007 2.938045 4.318467 7.353513 7.091111 1.100923 7.390489 6.818735 4.594669 6.336956 4.833188 1.806849 0.000000 9.075469 2.053025 3.878721 6.492657 7.469255 5.679114 6.881327 4.348960 6.144240 3.340059 4.106643 5.483097 7.557427 7.075201 1.100494 7.701245 6.727701 4.310115 7.231321 6.220692 1.807122 1.813092 0.000000 7.698423 3.878401 0.989431 7.377424 7.404553 4.701235 6.213984 4.424586 3.917463 3.267042 1.983808 2.516901 6.840884 7.093028 3.839767 6.572946 6.794655 5.373247 4.628091 2.329445 4.114527 3.106678 4.814995 0.000000 4.656640 5.327727 7.088787 0.995761 2.399681 4.140348 3.772823 3.950656 5.250911 4.950222 5.931030 6.039734 3.273320 1.970408 6.027230 4.802273 3.399607 3.433564 5.749420 6.998521 5.513014 6.933473 6.426918 7.767785 0.000000 C10H10O4S 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 0 216.1695999999999 AuxInfo=1/0/N:15,9,12,8,7,6,11,10,13,14,3,4,5,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:25S1OOOO1C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s8;s3s10;s9s11;s1s7;s4s5s13;s2;s7;s7;s8;s9;s12;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9445721 0.2907817 0.2514407 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= 6555 NPrTT= 33240 LenC2= 5912 LenP2D= 19650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.16D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1084.77259215535 -1084.79858509167 -0.025992936320 -1084.74487329956 0.053711792118 -1084.63375824680 0.111115052753 -1085.04404757573 -0.410289328925 -1085.05043599462 -0.006388418893 -1085.05320815703 -0.002772162413 -1085.05547482548 -0.002266668444 -1085.05558333564 -0.000108510160 -1085.05558674922 -0.000003413589 -1085.05563612896 -0.000049379732 -1085.05563598351 0.000000145443 -1085.05563635903 -0.000000375518 -1085.05563642332 -0.000000064290 -1085.05563648550 -0.000000062174 -1085.05563648720 -0.000000001708 -1085.05563648753 -0.000000000322 -1085.05563648759 -0.000000000060 -1085.05563648759 -0.000000000007 -1085.05563649 19 1.080834821913e+03 -4.655674375433e+03 1.438687323774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.00D-15 1.28D-09 XBig12= 8.94D+02 2.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 1.55D+02 2.25D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 6.69D-01 8.60D-02. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 4.92D-04 2.22D-03. 64 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 1.30D-07 3.52D-05. 9 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 1.22D-11 5.44D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 4.95D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.167 -20.803 140.281 -5.175 -12.189 93.719 424.912 -76.730 287.316 -2.662 -54.175 189.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1129S 2018-01-12T03:18:44.000+01:00 -88.08440 -18.82628 -18.80917 -18.78654 -18.78342 -10.05531 -9.99112 -9.98118 -9.97118 -9.93982 -9.92918 -9.92486 -9.92246 -9.91580 -9.91195 -7.68587 -5.70754 -5.70712 -5.69407 -1.03128 -0.98804 -0.95744 -0.95215 -0.79552 -0.76874 -0.70325 -0.69403 -0.64533 -0.62979 -0.62241 -0.57722 -0.53953 -0.51546 -0.50654 -0.46271 -0.45335 -0.43487 -0.42795 -0.42451 -0.40912 -0.40615 -0.39494 -0.38585 -0.37489 -0.36845 -0.35868 -0.35552 -0.33462 -0.33168 -0.32233 -0.30567 -0.29203 -0.28900 -0.27695 -0.25387 -0.24710 -0.22169 -0.20127 -0.19354 -0.14587 -0.04767 -0.03899 -0.03328 0.01295 0.02412 0.04679 0.07119 0.07670 0.09464 0.11351 0.11718 0.12248 0.13647 0.14166 0.14746 0.16122 0.16982 0.17614 0.18389 0.18443 0.19392 0.20988 0.22147 0.22735 0.23237 0.23800 0.25553 0.26594 0.27795 0.28691 0.29223 0.31214 0.31564 0.32477 0.33800 0.34496 0.35810 0.36739 0.37081 0.38079 0.38700 0.39556 0.40082 0.41516 0.42743 0.43596 0.44613 0.45671 0.46362 0.47101 0.49554 0.50656 0.51687 0.52728 0.54843 0.56741 0.57127 0.58971 0.60277 0.60744 0.62752 0.64431 0.68467 0.69450 0.71354 0.71963 0.72577 0.75815 0.77347 0.78916 0.80851 0.81522 0.83877 0.83995 0.84916 0.87950 0.90046 0.92353 0.92589 0.97102 0.98585 1.00741 1.01878 1.02397 1.05023 1.06520 1.10451 1.11421 1.13950 1.16233 1.18825 1.21254 1.32401 1.34624 1.42988 1.56460 1.66854 1.72066 1.74639 5.09495 5.13003 5.16131 7.35972 22.24467 22.37817 22.51780 22.52052 22.54769 22.57692 22.62617 22.64917 22.69256 22.77267 41.43776 41.50431 41.51349 41.55499 191.59193 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 S O O O O C C C C C C C C C C H H H H H H H H H H 0.143272 -0.290530 -0.449222 -0.424189 -0.190330 0.512031 -0.563075 -0.532775 -0.382176 0.241536 0.174339 -0.349913 -0.308362 0.229828 -0.517828 0.254295 0.257195 0.271932 0.249280 0.216913 0.212636 0.264511 0.230609 0.362769 0.387254 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 S O O O O C C C C C C C C C C 0.143272 -0.290530 -0.086453 -0.036935 -0.190330 0.512031 -0.051585 -0.260843 -0.132896 0.241536 0.174339 -0.132999 -0.308362 0.229828 0.189928 0.00000 -1.20240447e+00 -1.45476022e-01 1.85284555e-02 2.15166944e+02 -2.08025775e+01 1.40281151e+02 -5.17466096e+00 -1.21890798e+01 9.37192995e+01 -13.1138 -6.7259 -4.3154 -0.0025 -0.0022 -0.0012 13.9608 26.2346 33.6697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0032 25.8855 33.6016 51.4983 61.7862 118.0854 129.9504 182.9745 204.5928 242.0048 272.1997 303.2671 328.4385 341.1736 353.8014 366.6247 430.4981 455.7207 461.6878 496.6352 544.4268 574.1197 604.4646 625.2475 666.2260 698.8645 719.0192 742.9852 770.7641 798.8184 872.8537 889.3518 896.3763 924.7722 982.3555 998.4206 1061.5606 1081.5563 1112.2321 1148.4405 1158.1981 1160.5504 1163.0369 1223.8920 1229.6916 1265.1321 1268.6072 1286.3034 1301.0265 1393.3332 1410.1243 1441.1507 1444.9715 1455.1238 1478.6235 1497.9123 1592.5183 1608.9000 1639.9244 2980.1393 3018.7406 3088.4943 3091.0604 3109.9979 3132.1920 3148.0251 3162.8738 3513.1362 3578.8277 5.1809 2.6176 4.4054 8.4116 7.1990 2.6775 2.4831 5.2769 4.0585 8.3266 4.6491 5.1496 4.4899 1.2251 3.1112 3.9021 3.9426 3.4059 4.6773 4.5267 5.2064 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