Gaussian 09 GINC-KIMIK2105 CBGUSER 000150333 EM64L-G09RevD.01 3-Sep-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 140.11669999999998 0 1 AuxInfo=1/0/N:7,9,6,8,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s8;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24474.inp" -scrdir="/scratch/" chk=000150333.chk nprocshared=8 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 000150333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 8 6 10 11 7 12 13 14 15 16 9 17 18 19 20 21 1.6349 1.4521 1.452 1.7646 1.4193 1.5197 1.0947 1.095 1.5195 1.0963 1.0962 1.0945 1.0947 1.0947 1.5138 1.095 1.0949 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 10 5 5 5 7 7 12 6 6 6 14 14 15 2 2 2 9 9 17 8 8 8 19 19 20 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 9 17 18 17 18 18 19 20 21 20 21 21 109.156 109.1715 97.1016 121.5701 108.5273 108.5387 119.0946 111.3585 107.6246 107.4187 111.1955 110.2091 108.906 111.4607 110.0464 110.2274 109.1885 109.1032 106.6891 110.2729 110.9964 111.0011 108.0789 108.0749 108.3101 109.0141 109.4659 109.4666 110.0188 110.0097 108.852 110.9427 110.6145 110.6124 108.8373 108.8352 106.8852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 6 10 11 6 10 11 6 10 11 9 17 18 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 19 20 21 19 20 21 19 20 21 67.5219 -67.5137 179.9957 -172.9863 64.902 -52.2264 -60.0004 177.8879 60.7595 74.0077 -48.1039 -165.2324 179.996 -59.6172 59.6199 -179.182 -57.8913 59.5115 -59.1593 62.1315 179.5342 61.7093 -176.9999 -59.5972 179.9857 -60.2712 60.2447 58.1967 177.9398 -61.5443 -58.0556 61.6875 -177.7966 179.999 -59.1146 59.1168 59.9529 -179.1608 -60.9294 -59.9595 60.9268 179.1582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3222 LenP2D= 10746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.42D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00077 0.00302 0.00426 0.00453 0.00545 0.03906 0.04164 0.04401 0.04990 0.05337 0.05528 0.05556 0.05714 0.05766 0.05806 0.06733 0.07845 0.08126 0.09218 0.09908 0.10791 0.11798 0.11902 0.12035 0.13388 0.14632 0.15841 0.15994 0.16004 0.16069 0.16256 0.16744 0.19068 0.19987 0.20847 0.21528 0.22974 0.27523 0.29574 0.31234 0.31476 0.33580 0.34108 0.34154 0.34210 0.34233 0.34239 0.34268 0.34273 0.34286 0.34328 0.34425 0.36084 0.40366 0.57876 0.94418 RFO step: Lambda=-1.12234921D-08. 1 2 3 0.00258619 0.00000945 0.00000000 0.00000336 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.54061 3.06126 3.06853 3.64359 2.81110 2.89031 2.08103 2.08190 2.92532 2.09005 2.08906 2.08647 2.08881 2.08863 2.89348 2.09084 2.09217 2.08984 2.08457 2.08463 1.93600 1.89652 1.64073 2.07965 1.92073 1.94020 1.97571 1.91914 1.79441 1.79515 2.00232 1.99033 1.93998 1.92127 1.91930 1.91300 1.91671 1.91935 1.87367 1.91919 1.94458 1.94638 1.88223 1.88219 1.88695 1.83816 1.91066 1.90937 1.94553 1.94680 1.91173 1.90981 1.93470 1.93515 1.89429 1.89229 1.89666 1.46546 -0.85263 -2.84116 -2.93817 1.20505 -0.81188 -0.94856 -3.08853 1.17773 1.39402 -0.74595 -2.76287 2.94908 -1.24043 0.85455 3.11757 -1.05158 1.00431 -1.15370 0.96034 3.01623 1.11208 -3.05707 -1.00118 3.13976 -1.05751 1.05272 1.02418 3.11010 -1.06286 -1.03398 1.05195 -3.12101 3.12711 -1.06746 1.04070 1.05663 -3.13794 -1.02978 -1.08646 1.00215 3.11031 0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 -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 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00037 -0.00009 0.00005 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00020 -0.00032 0.00003 0.00010 -0.00019 0.00016 0.00004 0.00008 -0.00003 -0.00003 0.00008 -0.00007 -0.00004 0.00001 0.00002 -0.00007 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00003 0.00000 0.00007 -0.00009 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00556 0.00552 0.00541 0.00320 0.00308 0.00314 0.00339 0.00326 0.00332 0.00350 0.00338 0.00344 -0.00252 -0.00252 -0.00259 -0.00087 -0.00083 -0.00088 -0.00080 -0.00076 -0.00080 -0.00085 -0.00080 -0.00085 -0.00020 -0.00022 -0.00021 -0.00024 -0.00026 -0.00025 -0.00026 -0.00028 -0.00027 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00005 0.00006 0.00005 -0.00005 -0.00005 0.00003 0.00006 0.00007 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00008 -0.00001 -0.00003 -0.00001 -0.00008 -0.00007 -0.00002 0.00004 0.00005 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00008 -0.00005 0.00004 0.00003 0.00005 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00020 -0.00018 -0.00021 0.00080 0.00079 0.00077 0.00077 0.00076 0.00074 0.00072 0.00070 0.00069 0.00067 0.00069 0.00066 -0.00055 -0.00053 -0.00053 -0.00059 -0.00056 -0.00057 -0.00055 -0.00052 -0.00053 -0.00021 -0.00022 -0.00021 -0.00024 -0.00025 -0.00024 -0.00020 -0.00021 -0.00020 0.00025 0.00022 0.00022 0.00032 0.00029 0.00029 0.00021 0.00018 0.00018 0.00042 -0.00014 0.00000 0.00008 0.00006 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00015 -0.00027 0.00010 0.00009 -0.00022 0.00015 -0.00004 0.00001 -0.00004 0.00001 0.00013 -0.00009 -0.00003 0.00005 0.00002 -0.00006 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00004 0.00010 -0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00536 0.00534 0.00520 0.00401 0.00387 0.00391 0.00416 0.00402 0.00406 0.00422 0.00408 0.00413 -0.00185 -0.00184 -0.00192 -0.00143 -0.00135 -0.00141 -0.00139 -0.00132 -0.00137 -0.00139 -0.00132 -0.00138 -0.00041 -0.00044 -0.00042 -0.00048 -0.00051 -0.00049 -0.00046 -0.00048 -0.00047 0.00026 0.00023 0.00024 0.00030 0.00027 0.00028 0.00026 0.00023 0.00024 3.54103 3.06113 3.06853 3.64366 2.81116 2.89037 2.08103 2.08191 2.92529 2.09006 2.08907 2.08647 2.08883 2.08864 2.89351 2.09083 2.09217 2.08984 2.08458 2.08463 1.93615 1.89625 1.64083 2.07974 1.92051 1.94035 1.97567 1.91915 1.79437 1.79516 2.00246 1.99024 1.93995 1.92132 1.91931 1.91294 1.91673 1.91934 1.87364 1.91918 1.94456 1.94645 1.88222 1.88217 1.88693 1.83812 1.91063 1.90935 1.94557 1.94690 1.91168 1.90981 1.93468 1.93517 1.89426 1.89229 1.89665 1.47083 -0.84729 -2.83596 -2.93417 1.20891 -0.80796 -0.94440 -3.08451 1.18180 1.39824 -0.74186 -2.75874 2.94723 -1.24226 0.85263 3.11614 -1.05294 1.00290 -1.15509 0.95902 3.01486 1.11069 -3.05839 -1.00255 3.13935 -1.05794 1.05230 1.02370 3.10959 -1.06335 -1.03443 1.05146 -3.12148 3.12738 -1.06723 1.04094 1.05693 -3.13767 -1.02951 -1.08620 1.00238 3.11054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.007712 0.002589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.561300e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 8 6 10 11 7 12 13 14 15 16 9 17 18 19 20 21 1.8736 1.62 1.6238 1.9281 1.4876 1.5295 1.1012 1.1017 1.548 1.106 1.1055 1.1041 1.1054 1.1053 1.5312 1.1064 1.1071 1.1059 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 10 5 5 5 7 7 12 6 6 6 14 14 15 2 2 2 9 9 17 8 8 8 19 19 20 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 9 17 18 17 18 18 19 20 21 20 21 21 110.9248 108.6627 94.0067 119.155 110.0496 111.165 113.1998 109.9584 102.8122 102.8543 114.7248 114.0375 111.1526 110.0807 109.9675 109.6067 109.8193 109.9706 107.3533 109.9614 111.4162 111.5192 107.8438 107.8418 108.1143 105.319 109.4726 109.3988 111.4705 111.5436 109.5341 109.4238 110.8499 110.8757 108.5346 108.4201 108.6703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 2 2 2 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 6 10 11 6 10 11 6 10 11 9 17 18 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 19 20 21 19 20 21 19 20 83.965 -48.8523 -162.7864 -168.3449 69.0441 -46.5171 -54.3486 -176.9596 67.4792 79.8715 -42.7396 -158.3007 168.9696 -71.0711 48.9623 178.6236 -60.2513 57.5428 -66.102 55.0232 172.8173 63.7175 -175.1573 -57.3632 179.8948 -60.5906 60.3166 58.681 178.1956 -60.8972 -59.2425 60.2721 -178.8207 179.1703 -61.1612 59.6275 60.5405 -179.791 -59.0023 -62.2497 57.4188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.11669999999998 AuxInfo=1/0/N:7,9,6,8,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s8;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634932 0.000000 1.452056 2.517834 0.000000 1.451976 2.518012 2.534623 0.000000 1.764600 2.549540 2.617375 2.617497 0.000000 2.716026 3.942722 3.110588 3.248338 1.519738 0.000000 4.091168 5.053417 4.525818 4.610841 2.511627 1.519514 0.000000 2.635120 1.419252 3.157095 3.157271 3.926238 5.235480 6.434801 0.000000 3.938130 2.388681 4.497859 4.498046 4.868545 6.313312 7.323321 1.513796 0.000000 2.341325 2.750680 3.520697 2.758107 1.094658 2.170444 2.769426 4.108958 4.876533 0.000000 2.338767 2.629072 2.846717 3.505945 1.095048 2.158359 2.774935 4.001188 4.723394 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-0.00452 0.00165 0.00004 0.00020 0.00000 -0.00007 0.00053 0.00008 0.00011 0.00007 0.00404 0.00063 0.00038 0.00067 0.00085 -0.00317 -0.01368 -0.00266 0.00045 0.00600 -0.00888 -0.01324 0.01234 -0.01678 -0.00396 -0.00417 -0.01345 0.03783 -0.03404 0.00328 -0.05376 -0.05906 -0.00127 0.00744 0.13031 0.08398 -0.01781 -0.01609 0.09159 0.04872 -0.00507 -0.00040 0.05125 -0.03468 0.01672 0.00853 -0.24208 0.22443 0.11655 -0.88717 -0.35753 -0.07435 0.35264 -0.02433 0.07291 -1.63759 -0.47394 0.04315 0.42559 0.73503 -0.99862 0.31871 0.04377 0.10616 -0.03900 -0.23123 -0.08943 0.58259 0.12423 0.35651 -0.07877 -0.06746 -0.02958 0.04802 0.14648 -0.48076 -0.22865 -0.41804 0.38209 -0.19373 -0.14124 0.10489 -0.33156 -0.16077 0.43080 0.12821 0.07213 0.13362 -0.35133 -0.58544 0.13117 0.92063 0.01706 -0.95436 0.04864 -0.27048 0.54003 0.24183 2.00605 -0.91826 0.01952 0.39798 0.53492 -0.22664 -0.19855 -0.01161 0.16526 0.09913 -0.15079 -0.07665 -0.11241 -0.01970 -0.03774 0.10933 -0.04104 -0.10266 0.01711 -0.02920 -0.13868 -0.01568 -0.00526 0.00604 0.00089 -0.00867 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74095 1.22752 0.97501 1.00649 1.17957 0.31878 1.79864 1.79923 1.80069 0.20897 0.20833 0.20707 0.72898 0.73871 0.76084 0.48965 0.40271 0.20373 1.13231 0.85936 0.93128 0.95460 0.97974 1.13713 1.34521 0.19234 0.42343 0.50110 1.13255 0.85904 0.95844 1.01944 1.21014 1.19902 0.99449 0.46801 0.41627 0.29812 1.13255 0.85904 0.95873 1.01773 1.21059 1.17930 1.01375 0.46728 0.39897 0.31269 1.17416 0.81408 0.72976 0.70361 0.86541 0.88703 0.98242 0.06050 0.11336 0.25619 1.17421 0.81432 0.72231 0.60150 0.83164 0.90620 0.95427 0.02590 0.12485 0.18543 1.17421 0.81436 0.72660 0.67473 0.89689 0.89974 0.93010 0.16823 0.17219 0.21079 1.17431 0.81430 0.74797 0.57501 0.70442 0.92806 0.99284 -0.00801 0.11163 0.17673 1.17419 0.81435 0.72807 0.66803 0.90167 0.89051 0.94227 0.16707 0.14838 0.22919 0.50620 0.22195 0.50602 0.22508 0.51457 0.24649 0.51366 0.24073 0.51341 0.25368 0.51440 0.27116 0.51449 0.27006 0.51859 0.24991 0.51855 0.24959 0.51073 0.26968 0.51207 0.25601 0.51204 0.25643 -0.1643 3.2949 -0.0696 3.2997 -48.0904 -68.3773 -68.9490 -1.4813 0.3525 -0.1630 13.7152 -6.5717 -7.1434 -1.4813 0.3525 -0.1630 18.5844 10.2336 -0.8325 0.6251 -1.4611 0.9675 0.5345 12.6191 1.1570 -0.1628 -1766.1690 -379.1487 -215.8873 15.5350 -2.4983 5.4425 1.0383 0.3344 -0.9766 -378.9834 -349.8554 -103.1788 0.0150 -0.0965 0.1871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.11669999999998 AuxInfo=1/0/N:7,9,6,8,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s8;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.873609 0.000000 1.619951 2.881426 0.000000 1.623795 2.845031 2.797131 0.000000 1.928104 2.780797 2.912638 2.935152 0.000000 2.840799 4.181533 3.296307 3.579688 1.529489 0.000000 4.249734 5.278899 4.741546 4.972044 2.522205 1.548011 0.000000 2.814105 1.487570 3.599229 3.216183 4.162157 5.486644 6.683470 0.000000 4.129964 2.400174 4.973081 4.558510 5.080284 6.540571 7.538245 1.531164 0.000000 2.423221 2.918148 3.764670 2.944046 1.101233 2.227334 2.880018 4.191920 4.939100 0.000000 2.424140 2.681979 3.108452 3.752832 1.101693 2.219414 2.851231 4.164597 4.883409 1.817149 0.000000 3.012685 4.585188 3.573011 3.229461 2.172080 1.106009 2.186457 5.722764 6.880104 2.548608 3.118934 0.000000 2.981534 4.417190 2.848173 3.936815 2.167068 1.105484 2.188008 5.673521 6.816588 3.118750 2.546648 1.781771 0.000000 5.026813 6.243169 5.316919 5.640061 3.482096 2.186864 1.104110 7.613050 8.552372 3.882455 3.858682 2.515304 2.520950 0.000000 4.581016 5.327894 4.946427 5.574347 2.793753 2.206291 1.105353 6.797003 7.519179 3.258878 2.676140 3.113684 2.550132 1.785721 0.000000 4.598339 5.462573 5.397283 5.094880 2.793068 2.207514 1.105254 6.832544 7.569814 2.708829 3.222052 2.553572 3.115525 1.785619 1.789714 0.000000 3.101559 2.129404 3.367994 3.633458 4.673131 5.856773 7.146444 1.106422 2.192898 4.921391 4.613689 6.113164 5.839211 8.008276 7.223958 7.443232 0.000000 2.901782 2.128995 3.882142 2.698994 4.362525 5.589988 6.844783 1.107127 2.194350 4.237190 4.627113 5.613331 5.876666 7.728411 7.125835 6.903981 1.808056 0.000000 4.959141 3.375128 5.704827 5.182291 6.090219 7.515831 8.576527 2.166492 1.105893 5.935292 5.950258 7.779589 7.763649 9.571977 8.595551 8.602975 2.529749 2.542296 0.000000 4.351081 2.657407 5.467748 4.636356 4.986169 6.489125 7.344619 2.182574 1.103105 4.618349 4.846086 6.799467 6.933480 8.394171 7.354077 7.219271 3.109471 2.531852 1.793156 0.000000 4.476084 2.644824 5.110898 5.226667 5.240907 6.702435 7.605273 2.182926 1.103140 5.231346 4.813295 7.200834 6.886927 8.632184 7.427454 7.713215 2.540624 3.110836 1.791894 1.792445 0.000000 2.3367729 0.6457976 0.5888479 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3182 LenP2D= 10443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.34D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -820.094364249856 -820.134988681761 -0.040624431905 -820.483773930649 -0.348785248888 -820.482638930575 0.001135000075 -820.601780681453 -0.119141750878 -820.622163342580 -0.020382661127 -820.623701190126 -0.001537847547 -820.623762357654 -0.000061167528 -820.623780522507 -0.000018164853 -820.623781749272 -0.000001226765 -820.623607823005 0.000173926267 -820.623607929180 -0.000000106174 -820.623607871204 0.000000057976 -820.623607970710 -0.000000099506 -820.623607976310 -0.000000005600 -820.623607976613 -0.000000000303 -820.623607976665 -0.000000000052 -820.623607976673 -0.000000000009 -820.623607977 18 8.193466523914e+02 -3.166808703151e+03 9.104877052181e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29193841. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.46418859e-02 1.29631904e+00 -2.74000032e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033018233 0.091614174 -0.005522354 0.034559444 0.074396294 -0.002387390 -0.004532417 -0.085982875 0.155059377 0.002976769 -0.100287644 -0.146651005 -0.031546539 0.039322427 -0.000855635 -0.001629697 -0.009492238 0.000736482 -0.002503936 0.003520395 -0.000709595 0.031981590 -0.014913481 0.001336808 -0.004944985 0.008744690 -0.000462331 0.002384206 0.001357524 -0.004452679 0.002910718 0.002999207 0.003241642 0.000048228 -0.005310650 -0.004795494 0.001480868 -0.003481609 0.005563453 -0.005739200 -0.001881118 0.000603951 -0.000571172 0.005748062 0.004583652 -0.001236420 0.004225590 -0.005942660 0.001409720 -0.005729968 0.006788107 0.001734399 -0.006410300 -0.006147124 0.005638523 -0.003416785 0.000296487 0.000429846 0.002236085 -0.005918847 0.000168290 0.002742219 0.005635157 0.155059377 0.036485503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.699919073130 -820.699931838890 -0.000012765759 -820.699921156270 0.000010682620 -820.699932482346 -0.000011326076 -820.699932959998 -0.000000477652 -820.699932996029 -0.000000036031 -820.699933005737 -0.000000009708 -820.699933005962 -0.000000000225 -820.699933005984 -0.000000000022 -820.699933005986 -0.000000000002 -820.699933006 10 8.176183789245e+02 -3.089037033715e+03 8.732594188622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29189680. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 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 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 -88.302012 -18.799463 -18.776911 -18.776452 -9.965779 -9.954894 -9.928389 -9.909484 -9.899240 -7.893225 -5.912983 -5.911938 -5.910008 -0.990151 -0.914157 -0.888826 -0.759142 -0.698447 -0.670106 -0.600750 -0.555507 -0.551124 -0.473364 -0.457660 -0.444307 -0.426805 -0.405804 -0.399419 -0.375418 -0.369421 -0.364139 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1.523858 1.704763 1.641474 2.170765 1.420241 1.818449 1.756529 1.083622 1.932153 1.126609 1.876421 1.353787 1.355014 1.523467 1.375070 1.497281 1.177396 1.230469 1.664735 1.085454 2.278818 2.155414 2.177559 2.302083 2.387164 3.393593 2.924320 2.713608 2.914455 1.670021 1.016936 1.336639 1.178196 1.097439 1.321752 1.244973 0.996572 0.958480 0.994087 1.070915 1.441184 1.096860 1.272084 1.251140 1.625552 1.416506 1.122124 1.410489 1.388213 1.423488 1.442255 1.246661 1.449126 1.201548 1.991256 1.552718 1.500405 2.747841 2.754115 2.579599 2.598922 2.784824 2.506004 2.613049 2.357585 2.560138 2.618038 2.608272 2.747871 2.682499 2.761990 2.814985 2.930666 2.956249 2.901485 3.127161 2.978635 2.978103 2.953182 2.880507 2.598625 2.566804 2.548583 2.582322 2.751950 2.642271 2.750680 2.556380 2.783832 2.807850 4.728686 4.810534 4.953569 13.865963 13.864923 13.796279 29.690115 57.411521 57.405489 57.398923 57.381415 57.374803 105.856951 105.856372 105.849612 495.234082 8.176183789245D+02 PT1503.400S Sun Sep 3 00:21:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O C C C C C H H H H H H H H H H H H 1.204140 -0.456498 -0.555523 -0.550634 -0.586523 -0.340619 -0.667834 -0.217261 -0.663736 0.271858 0.268894 0.238938 0.245613 0.232907 0.214441 0.215449 0.231500 0.231853 0.219583 0.231917 0.231534 0.00000 -9.95489 -9.92839 -9.90948 -9.89924 -7.89323 -5.91298 -5.91194 -5.91001 -0.99015 -0.91416 -0.88883 -0.75914 -0.69845 -0.67011 -0.60075 -0.55551 -0.55112 -0.47336 -0.45766 -0.44431 -0.42680 -0.40580 -0.39942 -0.37542 -0.36942 -0.36414 -0.34470 -0.33332 -0.33084 -0.32377 -0.31834 -0.26254 -0.25625 -0.25106 -0.24969 -0.23506 -0.11500 -0.05817 -0.01019 0.01888 0.06372 0.07932 0.09184 0.10328 0.10785 0.11184 0.13228 0.14482 0.15550 0.16313 0.16503 0.17062 0.18636 0.18973 0.19083 0.20780 0.24382 0.25216 0.25838 0.26693 0.27093 0.27940 0.28474 0.29157 0.29401 0.32734 0.34358 0.35035 0.39904 0.41639 0.43428 0.51805 0.52799 0.59955 0.63350 0.65006 0.65199 0.71186 0.73596 0.74220 0.76786 0.80442 0.83879 0.85177 0.87721 0.91094 0.93426 0.95735 0.96235 1.00029 1.01344 1.04330 1.06002 1.06540 1.07278 1.09569 1.10587 1.14069 1.14985 1.23573 1.31279 1.36429 1.43350 1.65009 5.05969 5.07115 5.17380 7.25467 22.46889 22.48156 22.57155 22.60825 22.62175 41.39925 41.40722 41.47307 191.47759 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 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 -88.30201 -18.79946 -18.77691 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74111 1.22727 0.97854 1.00483 1.17054 0.53830 1.79709 1.79621 1.79596 0.21031 0.20941 0.20807 0.68460 0.68541 0.69850 0.55044 0.41761 0.25205 1.13270 0.85907 0.96455 0.96163 0.94257 1.03451 1.32867 0.25500 0.41832 0.51515 1.13289 0.85888 0.98214 1.01885 1.18329 1.14371 0.92719 0.49078 0.44374 0.34039 1.13288 0.85889 0.98110 1.01954 1.18746 1.14534 0.92193 0.49873 0.44583 0.34034 1.17444 0.81403 0.73712 0.74868 0.81717 0.82244 0.97350 0.07682 0.12649 0.25704 1.17426 0.81433 0.72371 0.61586 0.82006 0.89780 0.95142 0.02271 0.12636 0.17720 1.17425 0.81439 0.72515 0.69016 0.88621 0.89044 0.92608 0.17344 0.16982 0.21462 1.17444 0.81428 0.74981 0.60196 0.69706 0.90772 0.97173 0.00545 0.10538 0.19572 1.17424 0.81437 0.72799 0.67848 0.89229 0.88324 0.93766 0.17159 0.14571 0.23063 0.50455 0.21713 0.50382 0.21515 0.51006 0.25590 0.50851 0.24702 0.50894 0.25596 0.50967 0.27253 0.50987 0.27252 0.51441 0.26255 0.51105 0.25261 0.50606 0.27775 0.50860 0.26076 0.50863 0.25790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O C C C C C H H H H H H H H H H H H 1.033736 -0.412162 -0.521851 -0.532027 -0.547733 -0.323699 -0.664561 -0.223551 -0.656186 0.278316 0.281028 0.234039 0.244472 0.235094 0.217793 0.217611 0.223045 0.236337 0.216193 0.230639 0.233467 0.00000 -3.84577325e-01 1.45739262e+00 -2.46516467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9775 3.7043 -0.6266 3.8820 -46.5222 -69.7852 -69.2840 -1.7561 0.5725 0.0070 15.3416 -7.9214 -7.4202 -1.7561 0.5725 0.0070 14.1956 22.4919 -13.6452 -0.6999 3.3987 -3.2426 -0.0501 16.1972 -3.9934 -2.4254 -1870.4188 -458.9593 -243.9338 8.9227 -3.6451 3.5248 13.8588 2.4301 13.6399 -412.5468 -378.1785 -122.2349 3.5274 2.4313 -0.5240 0 -820.699933 3.831E-9 1.202E-5 11.4061151,-5.8893553,-5.5167598,-1.3055836,0.4256542,0.0052016 C01 [X(C5H12O3S1)] -0.3845773 1.4573926 -0.2465165 @ 0.000000558 -0.000046217 0.000008702 -0.000011586 0.000028168 0.000015059 -0.000002476 0.000029673 -0.000023976 -0.000000254 0.000008181 0.000034546 0.000007493 0.000007383 -0.000005369 -0.000016671 0.000004001 0.000002222 0.000005730 -0.000013275 -0.000000931 0.000035208 -0.000014087 -0.000009684 -0.000005903 -0.000000518 0.000000979 0.000004452 -0.000009869 -0.000004201 -0.000003404 0.000005860 -0.000006942 -0.000000371 -0.000004664 -0.000001039 -0.000000290 0.000000485 0.000009129 -0.000001839 -0.000002610 -0.000004633 -0.000001012 0.000002740 -0.000006006 -0.000001189 -0.000002938 -0.000007714 -0.000005962 0.000006300 0.000008021 -0.000003947 -0.000004565 0.000005439 0.000002165 0.000001744 -0.000002786 -0.000001130 -0.000001161 -0.000006643 0.000000428 0.000005369 -0.000004173 140.11669999999998 AuxInfo=1/0/N:7,9,6,8,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s8;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000150333 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.11669999999998 0 1 AuxInfo=1/0/N:7,9,6,8,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s8;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26674.inp" -scrdir="/scratch/" chk=000150333-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 000150333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000174 0.000047 0.064516 0.024834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.091274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.4593263081 122 276 122 41 41 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 21 21 21 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 0 140.11669999999998 AuxInfo=1/0/N:7,9,6,8,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s8;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.873609 0.000000 1.619950 2.881426 0.000000 1.623795 2.845031 2.797131 0.000000 1.928105 2.780797 2.912638 2.935152 0.000000 2.840799 4.181533 3.296306 3.579688 1.529488 0.000000 4.249734 5.278899 4.741544 4.972043 2.522204 1.548010 0.000000 2.814105 1.487570 3.599229 3.216183 4.162157 5.486644 6.683470 0.000000 4.129964 2.400173 4.973081 4.558511 5.080284 6.540571 7.538244 1.531164 0.000000 2.423222 2.918148 3.764669 2.944046 1.101233 2.227334 2.880017 4.191921 4.939100 0.000000 2.424140 2.681979 3.108452 3.752833 1.101693 2.219414 2.851230 4.164598 4.883409 1.817149 0.000000 3.012685 4.585188 3.573011 3.229460 2.172079 1.106009 2.186456 5.722765 6.880104 2.548608 3.118933 0.000000 2.981535 4.417190 2.848172 3.936815 2.167068 1.105485 2.188007 5.673521 6.816588 3.118750 2.546648 1.781772 0.000000 5.026814 6.243169 5.316918 5.640061 3.482096 2.186864 1.104111 7.613050 8.552372 3.882455 3.858682 2.515304 2.520950 0.000000 4.581015 5.327893 4.946426 5.574346 2.793753 2.206291 1.105352 6.797003 7.519178 3.258878 2.676140 3.113683 2.550131 1.785722 0.000000 4.598339 5.462573 5.397282 5.094880 2.793067 2.207513 1.105254 6.832545 7.569813 2.708828 3.222052 2.553572 3.115525 1.785619 1.789714 0.000000 3.101559 2.129404 3.367995 3.633458 4.673132 5.856773 7.146443 1.106422 2.192898 4.921391 4.613689 6.113165 5.839211 8.008277 7.223958 7.443232 0.000000 2.901782 2.128995 3.882142 2.698995 4.362526 5.589988 6.844782 1.107126 2.194350 4.237191 4.627113 5.613331 5.876667 7.728411 7.125835 6.903981 1.808056 0.000000 4.959141 3.375129 5.704828 5.182291 6.090220 7.515831 8.576527 2.166492 1.105894 5.935293 5.950258 7.779589 7.763650 9.571977 8.595551 8.602975 2.529749 2.542295 0.000000 4.351082 2.657407 5.467748 4.636357 4.986170 6.489125 7.344619 2.182574 1.103105 4.618350 4.846087 6.799467 6.933481 8.394172 7.354077 7.219271 3.109471 2.531852 1.793156 0.000000 4.476084 2.644825 5.110898 5.226668 5.240907 6.702436 7.605273 2.182927 1.103140 5.231347 4.813295 7.200834 6.886927 8.632185 7.427454 7.713215 2.540624 3.110836 1.791894 1.792445 0.000000 C5H12O3S 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 0 140.11669999999998 AuxInfo=1/0/N:7,9,6,8,5,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s8;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3367730 0.6457976 0.5888479 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= 3403 NPrTT= 16514 LenC2= 3182 LenP2D= 10443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.34D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -820.131048145936 -820.307350701352 -0.176302555416 -819.927126368648 0.380224332704 -819.987207971033 -0.060081602385 -820.657027510415 -0.669819539382 -820.578656068683 0.078371441732 -820.675967744959 -0.097311676275 -820.698938171044 -0.022970426085 -820.699768799891 -0.000830628847 -820.699906572645 -0.000137772754 -820.699913586258 -0.000007013613 -820.699915172029 -0.000001585772 -820.699915255835 -0.000000083806 -820.699915249781 0.000000006054 -820.699915284471 -0.000000034690 -820.699915314959 -0.000000030488 -820.699915316218 -0.000000001259 -820.699915316298 -0.000000000080 -820.699915316361 -0.000000000063 -820.699915316366 -0.000000000005 -820.699915316 20 8.176183478606e+02 -3.089036977187e+03 8.732593877016e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29189884. IVT= 65156 IEndB= 65156 NGot= 2818572288 MDV= 2790355877 LenX= 2790355877 LenY= 2790340552 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29181292. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.03D-15 1.52D-09 XBig12= 1.76D+02 6.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.03D-15 1.52D-09 XBig12= 2.07D+02 3.38D+00. 63 vectors produced by pass 2 Test12= 5.03D-15 1.52D-09 XBig12= 4.64D-01 1.43D-01. 63 vectors produced by pass 3 Test12= 5.03D-15 1.52D-09 XBig12= 1.13D-04 1.75D-03. 32 vectors produced by pass 4 Test12= 5.03D-15 1.52D-09 XBig12= 9.34D-09 1.09D-05. 4 vectors produced by pass 5 Test12= 5.03D-15 1.52D-09 XBig12= 3.75D-13 6.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 288 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.093 -2.425 83.308 1.493 -0.653 78.975 182.010 -21.082 179.736 8.824 -0.977 198.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360S Sun Sep 3 00:22:44 2017 -88.30202 -18.79946 -18.77691 -18.77646 -9.96578 -9.95489 -9.92839 -9.90948 -9.89924 -7.89323 -5.91299 -5.91194 -5.91001 -0.99015 -0.91416 -0.88883 -0.75914 -0.69845 -0.67010 -0.60075 -0.55551 -0.55112 -0.47337 -0.45766 -0.44431 -0.42680 -0.40580 -0.39942 -0.37542 -0.36942 -0.36414 -0.34469 -0.33332 -0.33084 -0.32377 -0.31834 -0.26255 -0.25625 -0.25106 -0.24970 -0.23506 -0.11500 -0.05817 -0.01019 0.01887 0.06372 0.07932 0.09184 0.10328 0.10785 0.11184 0.13229 0.14481 0.15551 0.16313 0.16504 0.17062 0.18636 0.18973 0.19083 0.20780 0.24381 0.25216 0.25838 0.26693 0.27092 0.27939 0.28474 0.29156 0.29405 0.32734 0.34357 0.35035 0.39904 0.41639 0.43428 0.51804 0.52799 0.59954 0.63349 0.65006 0.65198 0.71185 0.73595 0.74218 0.76786 0.80442 0.83878 0.85176 0.87721 0.91095 0.93426 0.95735 0.96236 1.00027 1.01343 1.04329 1.06002 1.06540 1.07278 1.09569 1.10588 1.14069 1.14985 1.23573 1.31279 1.36430 1.43350 1.65009 5.05968 5.07117 5.17378 7.25465 22.46889 22.48157 22.57154 22.60826 22.62175 41.39925 41.40721 41.47307 191.47758 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 S O O O C C C C C H H H H H H H H H H H H 1.033693 -0.412178 -0.521825 -0.532032 -0.547794 -0.323619 -0.664549 -0.223478 -0.656193 0.278328 0.281040 0.234023 0.244455 0.235089 0.217786 0.217605 0.223046 0.236315 0.216191 0.230636 0.233460 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O O C C C C C 1.033693 -0.412178 -0.521825 -0.532032 0.011575 0.154859 0.005931 0.235883 0.024094 0.00000 -3.84625136e-01 -1.47478305e+00 9.88663285e-02 1.25093002e+02 -2.42455060e+00 8.33084949e+01 1.49320491e+00 -6.53329949e-01 7.89749618e+01 -18.1707 -9.8541 -6.5578 0.0020 0.0022 0.0032 28.3031 32.7646 52.8081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6228 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