Gaussian 09 GINC-KIMIK2035 CBGUSER 000070987 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5s6;s5s7;s1s3;s2;s10;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6765.inp" -scrdir="/scratch/" chk=000070987.chk nprocshared=4 mem=7GB #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 000070987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 12 4 10 5 11 10 6 7 8 9 8 13 9 14 15 16 12 17 18 19 20 21 22 1.3609 1.4047 1.3612 1.4267 1.2238 1.3949 1.3949 1.3948 1.3948 1.395 1.0868 1.3949 1.0867 1.0847 1.0866 1.5 1.0953 1.095 1.0953 1.0928 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 6 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 3 2 2 2 17 17 18 10 10 10 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 6 7 7 8 9 9 8 13 13 9 14 14 6 15 15 7 16 16 3 12 12 17 18 19 18 19 19 20 21 22 21 22 22 114.1182 117.0638 119.9891 120.0064 120.0044 120.0011 119.9996 119.9993 119.9913 120.3219 119.6868 119.9955 120.3776 119.6269 120.0061 123.843 116.1509 120.0033 120.3351 119.6616 125.7585 110.0337 124.2077 111.5597 107.1729 111.5609 106.9545 112.2744 106.9624 109.7283 109.3784 109.7283 108.6346 110.6661 108.6758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 11 11 5 5 5 1 1 7 7 1 1 6 6 2 2 9 9 2 2 8 8 4 4 13 13 4 4 14 14 1 1 1 3 3 3 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 4 4 10 10 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 6 7 3 12 8 9 17 18 19 8 13 8 13 9 14 9 14 6 15 6 15 7 16 7 16 5 15 5 15 5 16 5 16 20 21 22 20 21 22 90.0083 -90.0017 -0.1163 179.9971 0.0008 179.9825 -63.2295 -179.9914 63.2366 -179.998 0.0371 0.012 -179.953 -179.9991 -0.0248 -0.0091 179.9652 179.9891 -0.0205 0.0074 179.9978 -179.9862 0.0238 -0.0045 -179.9945 -0.0111 179.9977 179.954 -0.0371 0.0053 179.9954 -179.9691 0.021 -60.6225 -179.6989 61.1743 119.4888 0.4124 -118.7144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3969 LenP2D= 13826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.20D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00239 0.00658 0.01771 0.01872 0.01959 0.02101 0.02154 0.02160 0.02191 0.02211 0.02310 0.02565 0.02903 0.04636 0.05520 0.07190 0.09711 0.10705 0.12531 0.13411 0.14541 0.15815 0.15983 0.16020 0.16185 0.16352 0.16631 0.17599 0.19615 0.21971 0.23052 0.23340 0.24291 0.25084 0.26269 0.29990 0.33030 0.33298 0.34183 0.34220 0.34448 0.34622 0.34829 0.35029 0.35199 0.35273 0.35567 0.36562 0.40310 0.41831 0.43742 0.44977 0.45837 0.47137 0.47554 0.52402 0.52505 0.69198 0.87756 RFO step: Lambda=-4.48239428D-09. 1 2 0.00028062 0.00000007 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.70792 2.66037 2.65217 2.76768 2.36048 2.66773 2.67520 2.67461 2.68162 2.67497 2.06010 2.65174 2.06727 2.06710 2.06680 2.86010 2.09303 2.07833 2.09295 2.08612 2.07742 2.08547 2.18477 2.05005 2.20047 1.97402 2.10870 2.17926 2.01124 2.09268 2.07721 2.10424 2.10173 2.09367 2.07728 2.11223 2.10184 2.11379 2.06755 2.09226 2.07432 2.11660 2.17896 1.90010 2.20413 1.94357 1.83496 1.94284 1.91419 1.91229 1.91459 1.92205 1.91135 1.92405 1.91540 1.87259 1.91813 0.00012 3.14103 -0.00022 3.13965 0.00707 -3.13478 -1.07435 3.13708 1.06522 3.13983 -0.00196 -0.00103 3.14036 -3.14014 0.00114 0.00080 -3.14109 -3.14097 0.00094 0.00089 -3.14038 3.14071 -0.00026 -0.00112 3.14109 0.00018 3.14146 -3.14121 0.00007 0.00028 3.14124 -3.14100 -0.00004 -1.05741 3.11797 1.00552 2.08242 -0.02538 -2.13783 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00049 0.00047 -0.00002 -0.00004 -0.00013 -0.00009 0.00008 0.00009 0.00010 -0.00005 -0.00008 -0.00002 -0.00005 0.00006 0.00003 0.00003 0.00000 0.00004 0.00007 0.00000 0.00003 -0.00002 -0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00004 0.00005 0.00000 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00009 -0.00004 0.00001 0.00006 0.00018 0.00018 -0.00017 -0.00016 -0.00016 0.00001 0.00005 -0.00004 -0.00001 -0.00007 -0.00002 -0.00002 0.00003 0.00001 0.00005 0.00001 0.00005 -0.00008 -0.00002 -0.00008 -0.00002 0.00005 0.00001 0.00001 -0.00002 0.00008 0.00003 0.00003 -0.00003 0.00024 0.00021 0.00023 0.00029 0.00026 0.00028 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00040 0.00043 -0.00001 0.00002 0.00005 0.00009 -0.00008 -0.00007 -0.00006 -0.00003 -0.00003 -0.00006 -0.00006 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00011 0.00001 0.00008 -0.00010 -0.00007 -0.00006 -0.00004 0.00005 -0.00002 0.00005 -0.00002 0.00005 0.00003 0.00003 0.00001 0.00026 0.00025 0.00029 0.00029 0.00028 0.00031 2.70792 2.66034 2.65218 2.76772 2.36046 2.66771 2.67518 2.67460 2.68162 2.67498 2.06009 2.65174 2.06726 2.06709 2.06680 2.86011 2.09302 2.07832 2.09294 2.08611 2.07741 2.08546 2.18483 2.05000 2.20046 1.97401 2.10872 2.17925 2.01124 2.09269 2.07721 2.10427 2.10171 2.09366 2.07731 2.11222 2.10183 2.11382 2.06754 2.09227 2.07432 2.11660 2.17900 1.90006 2.20412 1.94354 1.83494 1.94282 1.91420 1.91233 1.91460 1.92206 1.91134 1.92401 1.91541 1.87262 1.91812 0.00052 3.14146 -0.00023 3.13966 0.00713 -3.13469 -1.07443 3.13701 1.06516 3.13980 -0.00199 -0.00109 3.14031 -3.14016 0.00115 0.00081 -3.14106 -3.14092 0.00106 0.00090 -3.14030 3.14062 -0.00033 -0.00119 3.14105 0.00023 3.14144 -3.14117 0.00005 0.00034 3.14127 -3.14097 -0.00004 -1.05715 3.11822 1.00580 2.08271 -0.02510 -2.13752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.001086 0.000281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.675269e-09 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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 12 4 10 5 11 10 6 7 8 9 8 13 9 14 15 16 12 17 18 19 20 21 22 1.433 1.4078 1.4035 1.4646 1.2491 1.4117 1.4157 1.4153 1.4191 1.4155 1.0902 1.4032 1.094 1.0939 1.0937 1.5135 1.1076 1.0998 1.1075 1.1039 1.0993 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 1 1 6 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 3 2 2 2 17 17 18 10 10 10 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 6 7 7 8 9 9 8 13 13 9 14 14 6 15 15 7 16 16 3 12 12 17 18 19 18 19 19 20 21 22 21 22 22 125.178 117.459 126.0774 113.1031 120.8194 124.8623 115.2358 119.9019 119.0154 120.5643 120.4203 119.9586 119.0194 121.022 120.4268 121.1111 118.4621 119.8778 118.85 121.2722 124.845 108.8676 126.2873 111.3582 105.1352 111.3164 109.6748 109.5662 109.6979 110.1253 109.5122 110.2399 109.7443 107.2913 109.9006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 4 4 11 11 5 5 5 1 1 7 7 1 1 6 6 2 2 9 9 2 2 8 8 4 4 13 13 4 4 14 14 1 1 1 3 3 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 4 4 10 10 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 6 7 3 12 8 9 17 18 19 8 13 8 13 9 14 9 14 6 15 6 15 7 16 7 16 5 15 5 15 5 16 5 16 20 21 22 20 21 0.0067 179.9675 -0.0126 179.8886 0.4053 -179.6096 -61.5555 179.7414 61.0324 179.899 -0.1124 -0.059 179.9295 -179.9171 0.0655 0.0461 -179.9713 -179.9644 0.054 0.0511 -179.9305 179.9497 -0.0149 -0.0644 179.9711 0.0102 179.9924 -179.9783 0.0038 0.0162 179.9799 -179.966 -0.0023 -60.5853 178.6465 57.612 119.3141 -1.4541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:12,11,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5s6;s5s7;s1s3;s2;s10;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511850 0.000000 2.340962 5.951192 0.000000 1.360879 4.150970 2.687495 0.000000 4.150623 1.361226 4.730181 2.789744 0.000000 2.386484 3.658798 3.317501 1.394876 2.416081 0.000000 2.386709 3.658721 3.319027 1.394896 2.416006 2.416067 0.000000 3.658309 2.386868 4.310606 2.415960 1.394809 1.394956 2.789713 0.000000 3.658465 2.386833 4.311822 2.416002 1.394789 2.789796 1.394927 2.415854 0.000000 1.404676 6.219380 1.223846 2.321065 4.895501 3.167250 3.167430 4.395525 4.395677 0.000000 6.290540 1.426655 6.674467 4.965350 2.378115 4.103187 4.793163 2.708478 3.670696 6.972472 0.000000 2.380489 7.672540 2.410791 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0.26843 -0.01829 0.00953 0.17590 -0.20586 0.11835 -0.74979 -0.90007 0.68602 -0.04003 -0.72337 0.57929 0.72502 -0.21791 -0.08311 0.65660 -0.15777 0.06699 -0.16746 -0.10387 2.12933 -0.04751 -0.01234 0.01328 0.56896 0.12339 -0.01174 -0.01716 -0.25912 0.13273 -0.10950 -0.02656 -0.06236 -0.01264 0.01717 0.00124 -0.13642 0.01679 0.00103 0.00192 -0.03828 0.00300 -0.00921 0.00004 0.00000 0.00002 -0.00033 -0.00004 -0.00010 0.00000 -0.00008 -0.00007 -0.00034 -0.00005 -0.00006 0.00396 0.00000 0.00100 -0.00735 0.06562 0.02957 0.06455 -0.05088 0.04809 0.02276 -0.02315 0.01293 0.03256 0.11720 0.02075 0.03084 0.13434 0.01879 0.02130 0.06924 -0.04533 0.11335 -0.00074 0.15062 -0.01890 -0.07960 0.00428 0.00889 -0.00558 -0.04401 0.01970 0.00247 -0.08765 -0.03782 -0.00346 0.00163 -0.00374 0.01173 -0.01267 -0.04049 -0.07807 -0.01953 0.03843 -0.00956 0.00233 -0.02863 -0.01512 -0.01244 -0.11910 0.00091 0.00462 0.01915 0.00549 0.02340 -0.05931 -0.03268 -0.01581 -0.00589 0.02248 0.01165 -0.00098 0.00137 -0.00247 -0.00700 -0.00448 0.00521 -0.00321 -0.00727 0.00985 0.00395 0.00074 0.00103 0.00781 0.00854 0.00606 -0.00115 0.00110 -0.00249 0.11725 0.07129 -0.04836 0.03261 -0.03551 0.05932 0.10483 0.19348 -0.11615 -0.03869 0.02144 -0.10653 0.00716 -0.04838 0.19271 -0.14579 -0.10805 0.02908 -0.08907 0.01994 -0.02831 -0.47766 -0.12010 0.15478 0.25970 -0.33075 0.81260 0.59198 0.42527 0.02714 -0.05801 -0.68480 -0.20337 0.01179 0.03190 0.00905 -0.05393 0.03415 0.01058 0.01929 0.00301 -0.00538 -0.00049 0.00921 0.00067 -0.00003 -0.00126 0.00045 -0.00239 0.00128 0.00008 -0.00005 0.00004 0.00122 0.00027 0.00051 0.00002 0.00034 0.00009 0.00382 0.00021 0.00040 -0.00987 -0.00025 -0.00710 -0.00434 0.00332 0.00382 0.00720 -0.01135 0.01652 0.01306 -0.01457 0.00505 0.02486 0.06516 0.01358 0.02401 0.07554 0.00809 0.01372 0.05049 -0.02176 0.06892 -0.00352 0.10403 -0.02510 -0.06660 0.01318 0.00364 0.02725 -0.04458 0.02808 0.00268 -0.20146 -0.10720 0.01330 0.06127 -0.53587 0.18262 -0.39540 -0.81794 -0.88396 -0.15844 0.44745 -0.14942 0.13105 -0.29012 -0.03606 -0.21000 -1.86043 0.15354 0.08868 0.23712 0.10250 0.42814 -0.22605 -0.29375 -0.13166 -0.16757 0.23907 0.01190 -0.05147 -0.13410 0.00542 0.40970 -0.13004 0.29223 0.12676 -0.25277 0.17031 0.12373 -0.04514 0.10454 0.21874 0.08186 -0.19971 -0.18096 0.21127 -0.08630 0.27234 0.30739 0.09546 0.43495 0.22806 0.11256 0.07278 0.21592 0.03692 0.23785 -0.06339 -0.10667 0.13611 -0.40183 -0.73792 0.58882 -0.02130 -0.56125 0.52841 0.43778 -0.08024 0.77340 0.40426 -0.28559 -0.52153 0.51345 -1.49262 -1.37355 -0.76842 0.09884 0.02062 0.34697 0.05639 -0.07728 -0.06772 -0.09864 0.08093 -0.01251 -0.04806 -0.10587 -0.01227 0.02521 0.00533 -0.12983 0.00279 0.00857 0.00957 -0.00847 0.00190 0.00184 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S 1.13228 0.85935 0.94523 0.89203 1.03175 1.27650 1.16141 0.16210 0.46345 0.34381 1.13220 0.85947 0.93905 0.88076 1.03209 1.14046 1.30229 0.19561 0.29233 0.46190 1.13251 0.85915 0.97881 0.84317 1.30390 1.00634 1.07844 0.39701 0.36385 0.22906 1.17428 0.81400 0.76979 0.28243 0.76980 0.96319 0.86373 -0.06616 -0.13146 0.17210 1.17438 0.81402 0.77928 0.25973 0.78145 0.96783 0.82285 -0.02594 -0.10145 0.17583 1.17434 0.81401 0.75143 0.53960 0.92399 0.92816 0.78394 0.09403 0.13422 0.23420 1.17435 0.81407 0.75375 0.52080 0.92632 0.92862 0.78103 0.07428 0.12826 0.22624 1.17426 0.81412 0.74797 0.50880 0.92591 0.92572 0.81313 0.05810 0.11462 0.26641 1.17430 0.81412 0.74946 0.52413 0.91673 0.92950 0.80409 0.04781 0.13263 0.23797 1.17465 0.81403 0.81237 0.22405 0.89839 0.72197 0.82411 0.07576 0.15198 0.07931 1.17427 0.81431 0.74858 0.67976 0.90654 0.78784 0.97383 0.19506 0.09983 0.18533 1.17414 0.81430 0.72894 0.70280 0.86545 0.94346 0.95485 0.14200 0.21242 0.21505 0.51719 0.24198 0.51633 0.23810 0.51959 0.22820 0.51477 0.23128 0.51645 0.25821 0.51633 0.23223 0.51664 0.26061 0.50741 0.24417 0.50804 0.24368 0.50746 0.24458 0.3977 1.3723 1.4912 2.0652 -53.9854 -62.4931 -78.0469 7.3497 -3.4407 2.0524 10.8564 2.3487 -13.2051 7.3497 -3.4407 2.0524 -13.4452 -9.8951 2.6528 0.7436 26.9708 5.9454 10.2192 -1.0803 0.8424 -4.2101 -2418.6559 -341.8968 -230.4943 83.9385 -10.6483 -21.1716 5.9327 -2.4541 -2.2826 -508.4408 -540.7057 -101.5671 -1.0109 -4.9255 -2.1959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5s6;s5s7;s1s3;s2;s10;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639008 0.000000 2.356199 6.671173 0.000000 1.432968 4.217378 2.950675 0.000000 4.243420 1.403469 5.324944 2.817091 0.000000 2.535511 3.773354 2.901065 1.411703 2.456868 0.000000 2.376858 3.682464 4.333984 1.415653 2.442686 2.458608 0.000000 3.794356 2.498758 4.274737 2.436222 1.415345 1.415534 2.823672 0.000000 3.687196 2.383620 5.345931 2.440734 1.419052 2.839662 1.403243 2.453447 0.000000 1.407806 6.654481 1.249112 2.521858 5.255054 3.075367 3.722037 4.483912 4.944184 0.000000 6.547743 1.464596 7.140857 5.120724 2.451614 4.306265 4.892748 2.891154 3.725024 7.364055 0.000000 2.377113 7.982233 2.467533 3.767165 6.579652 4.546946 4.710858 5.937637 6.057121 1.513499 8.792414 0.000000 2.818456 4.671626 2.223910 2.178647 3.445760 1.090157 3.447447 2.180573 3.929815 2.822833 4.964497 4.333626 0.000000 2.534518 4.561581 4.801675 2.168716 3.442359 3.439645 1.093953 3.917406 2.179009 3.940252 5.864317 4.602051 4.338093 0.000000 4.688213 2.791071 4.712220 3.419918 2.190806 2.162435 3.917412 1.093861 3.452482 5.164284 2.589741 6.665072 2.488925 5.011019 0.000000 4.558123 2.564145 6.382611 3.441301 2.169715 3.933181 2.181435 3.436390 1.093706 5.886538 4.025514 6.882000 5.023335 2.534779 4.348276 0.000000 6.564605 2.133861 6.942287 5.177079 2.777967 4.230710 5.128005 2.878987 4.098340 7.266420 1.107586 8.720271 4.757301 6.137055 2.382628 4.526811 0.000000 7.533070 2.048352 8.228282 6.100216 3.328218 5.373606 5.714476 3.963479 4.431686 8.411767 1.099804 9.817348 6.061091 6.609904 3.683636 4.491581 1.804592 0.000000 6.555719 2.133310 6.935432 5.169470 2.773603 4.225821 5.119721 2.876468 4.091362 7.258024 1.107541 8.711313 4.753877 6.127884 2.385744 4.519907 1.809702 1.804813 0.000000 2.647376 8.174794 3.168696 4.022485 6.791518 4.938202 4.783243 6.275527 6.147653 2.158491 9.066183 1.103926 4.846386 4.532445 7.063123 6.890863 8.943752 10.059534 9.115481 0.000000 3.326400 8.799648 2.620241 4.631376 7.398753 5.193184 5.699610 6.608147 7.005225 2.147242 9.496263 1.099322 4.768136 5.669821 7.215714 7.880538 9.363684 10.551717 9.350367 1.801973 0.000000 2.625667 8.157238 3.185392 4.005335 6.774696 4.933540 4.754955 6.268149 6.122023 2.159684 9.053296 1.103581 4.852545 4.495148 7.061685 6.860520 9.111997 10.044111 8.927320 1.777853 1.803419 0.000000 2.9296855 0.4140625 0.3644861 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3929 LenP2D= 13618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.26D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.635605407016 -573.598255556189 0.037349850827 -573.765911672374 -0.167656116185 -573.810241597628 -0.044329925254 -573.876589735621 -0.066348137993 -573.880126122877 -0.003536387256 -573.880529558143 -0.000403435266 -573.880626307873 -0.000096749730 -573.880631793561 -0.000005485689 -573.880585948396 0.000045845166 -573.880585922530 0.000000025865 -573.880586086400 -0.000000163870 -573.880586112993 -0.000000026593 -573.880586131538 -0.000000018545 -573.880586132207 -0.000000000669 -573.880586132215 -0.000000000007 -573.880586132227 -0.000000000012 -573.880586132 17 5.720013164719e+02 -2.685071086469e+03 8.674006679531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56481081e-01 5.39911283e-01 5.86690830e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.040528888 0.001592450 0.007744282 0.021423574 -0.026465581 -0.009154338 0.019406159 0.002826485 -0.026016753 0.043615441 -0.000143993 -0.001313674 -0.004867519 0.012375022 0.003058568 -0.003603013 0.004047317 0.002268808 0.000713330 -0.007947685 -0.000857745 -0.012725079 0.016226072 0.006414349 0.000860633 -0.015311044 -0.002200418 -0.031882294 0.000236673 0.014160966 0.019327722 0.005150826 -0.003182762 -0.002705455 0.000522385 -0.003477269 -0.004126238 0.004241354 0.001336892 -0.004223821 -0.003985353 -0.000130860 0.006012226 0.001894017 -0.000911560 0.004356828 -0.003349116 -0.001539746 -0.004549612 0.007829646 -0.001730410 0.003582121 -0.005085177 -0.001662291 -0.003034872 0.006477008 0.005970580 -0.002858671 -0.003640689 0.007104031 -0.001742900 0.000804905 -0.003819870 -0.002449672 0.001704479 0.007939218 0.043615441 0.011723655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.897387007002 -573.897402862256 -0.000015855253 -573.897402809434 0.000000052822 -573.897402890991 -0.000000081557 -573.897402895764 -0.000000004773 -573.897402897891 -0.000000002127 -573.897402897975 -0.000000000084 -573.897402897987 -0.000000000012 -573.897402897979 0.000000000008 -573.897402898 9 5.711919450148e+02 -2.648482406135e+03 8.496490398963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.818261 -18.795174 -18.767707 -10.040067 -9.969225 -9.967779 -9.953355 -9.914046 -9.912590 -9.911403 -9.911241 -9.910178 -1.016277 -0.970715 -0.945400 -0.783083 -0.710374 -0.688486 -0.676353 -0.635636 -0.583229 -0.555168 -0.514310 -0.478987 -0.449364 -0.439658 -0.425163 -0.415019 -0.404637 -0.403898 -0.387117 -0.381193 -0.372169 -0.364930 -0.358111 -0.335805 -0.328982 -0.307604 -0.307087 -0.284625 -0.262391 -0.233462 -0.231050 -0.190315 -0.059033 -0.043595 -0.016081 0.041274 0.057730 0.089611 0.097794 0.102490 0.115698 0.131047 0.144545 0.145754 0.156037 0.160554 0.166064 0.171241 0.173414 0.183630 0.193126 0.211765 0.228428 0.234424 0.243562 0.256782 0.267195 0.268439 0.280061 0.293328 0.297313 0.304299 0.321697 0.337562 0.346626 0.363351 0.365355 0.373823 0.383143 0.396352 0.408468 0.415071 0.425154 0.429288 0.433637 0.440147 0.475319 0.486590 0.503137 0.549928 0.555835 0.612759 0.622433 0.633615 0.658593 0.693246 0.695245 0.701413 0.769886 0.776000 0.781734 0.807710 0.857409 0.861375 0.884793 0.902680 0.919413 0.957531 0.979230 1.024170 1.039928 1.040813 1.049872 1.074657 1.077439 1.095224 1.144396 1.169116 1.202971 1.260251 1.289326 1.374842 1.456768 1.642921 1.683166 1.802554 22.264844 22.367567 22.509609 22.522125 22.568843 22.606118 22.615897 22.702966 22.770270 41.504445 41.515979 41.561683 29.115035 29.116518 29.116925 15.958644 15.957333 15.957179 15.958345 15.954603 15.954821 15.954853 15.954305 15.954828 2.514378 2.539050 2.811061 1.591039 1.688312 1.609642 1.634589 1.695656 1.731183 1.612448 1.495502 1.611261 1.466251 1.789747 1.308114 1.162466 1.335287 1.778621 1.314651 1.337976 1.493943 1.229992 1.494242 1.281197 1.697397 2.120014 1.823690 2.097383 1.941843 1.153419 2.449218 1.833010 2.100345 1.398807 1.930061 1.921869 2.185793 1.226722 1.393298 1.846838 1.686065 1.085536 1.279572 1.733919 1.431977 1.382055 1.186090 1.135425 1.833199 1.943616 1.608302 1.041488 1.111842 1.600856 1.198008 1.566868 1.598480 1.280063 1.583654 1.509103 1.770643 1.294159 1.564650 1.359595 2.037009 1.883955 1.694645 1.438650 2.477558 1.562860 1.504636 1.808345 2.325677 2.322638 1.438649 2.150133 2.264356 1.487906 3.152997 2.058893 2.388324 3.177592 2.350528 2.171011 2.418930 2.208645 2.681985 2.789548 2.288482 2.763672 2.404129 2.736135 2.977109 2.972173 2.830391 2.816674 2.795089 2.873554 2.862240 2.748268 3.030987 2.528550 2.532765 2.796711 2.689929 2.750620 2.877816 2.693413 2.729090 2.867659 2.692019 2.909887 3.037727 4.962453 5.360578 5.401014 57.408577 57.404762 57.390742 57.407118 57.407915 57.386976 57.392356 57.397316 57.382840 105.850110 105.843388 105.840385 5.711919450148D+02 PT4279.300S Thu Jun 8 23:43:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C H H H H H H H H H H -0.267907 -0.236165 -0.192249 0.388319 0.352015 -0.377938 -0.327697 -0.349042 -0.330740 0.223391 -0.565335 -0.753394 0.240823 0.245568 0.252210 0.253950 0.225332 0.251442 0.222757 0.248420 0.248277 0.247964 0.00000 -9.96778 -9.95336 -9.91405 -9.91259 -9.91140 -9.91124 -9.91018 -1.01628 -0.97071 -0.94540 -0.78308 -0.71037 -0.68849 -0.67635 -0.63564 -0.58323 -0.55517 -0.51431 -0.47899 -0.44936 -0.43966 -0.42516 -0.41502 -0.40464 -0.40390 -0.38712 -0.38119 -0.37217 -0.36493 -0.35811 -0.33580 -0.32898 -0.30760 -0.30709 -0.28462 -0.26239 -0.23346 -0.23105 -0.19032 -0.05903 -0.04359 -0.01608 0.04127 0.05773 0.08961 0.09779 0.10249 0.11570 0.13105 0.14454 0.14575 0.15604 0.16055 0.16606 0.17124 0.17341 0.18363 0.19313 0.21176 0.22843 0.23442 0.24356 0.25678 0.26720 0.26844 0.28006 0.29333 0.29731 0.30430 0.32170 0.33756 0.34663 0.36335 0.36535 0.37382 0.38314 0.39635 0.40847 0.41507 0.42515 0.42929 0.43364 0.44015 0.47532 0.48659 0.50314 0.54993 0.55584 0.61276 0.62243 0.63362 0.65859 0.69325 0.69525 0.70141 0.76989 0.77600 0.78173 0.80771 0.85741 0.86138 0.88479 0.90268 0.91941 0.95753 0.97923 1.02417 1.03993 1.04081 1.04987 1.07466 1.07744 1.09522 1.14440 1.16912 1.20297 1.26025 1.28933 1.37484 1.45677 1.64292 1.68317 1.80255 22.26484 22.36757 22.50961 22.52212 22.56884 22.60612 22.61590 22.70297 22.77027 41.50444 41.51598 41.56168 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 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S 1.13233 0.85935 0.94714 0.88950 1.00306 1.19573 1.24063 0.18584 0.35537 0.47176 1.13233 0.85936 0.94538 0.90167 0.99592 1.12323 1.30990 0.20672 0.31364 0.47795 1.13253 0.85916 0.97702 0.85724 1.31040 1.05932 1.00805 0.42245 0.22840 0.37938 1.17443 0.81407 0.77044 0.31823 0.72068 0.96067 0.85435 -0.06689 -0.10377 0.20865 1.17447 0.81405 0.77645 0.31438 0.75936 0.95654 0.81386 -0.03302 -0.09210 0.19686 1.17435 0.81406 0.75004 0.55603 0.91848 0.93843 0.76728 0.02704 0.13284 0.23979 1.17437 0.81410 0.75159 0.55124 0.92432 0.92414 0.77348 0.06961 0.14627 0.24313 1.17432 0.81412 0.74545 0.54049 0.91528 0.91826 0.80240 0.03442 0.10607 0.28431 1.17435 0.81414 0.75063 0.53794 0.91906 0.92232 0.78533 0.05081 0.12380 0.24420 1.17470 0.81403 0.81262 0.23888 0.87275 0.82418 0.72123 0.05869 0.06698 0.15942 1.17435 0.81432 0.74827 0.68770 0.88696 0.78631 0.96180 0.18392 0.10774 0.18632 1.17417 0.81432 0.72732 0.71700 0.86346 0.94270 0.93849 0.14660 0.21230 0.21405 0.50613 0.19351 0.51172 0.23227 0.51496 0.24221 0.51121 0.23395 0.51160 0.26636 0.51297 0.24132 0.51158 0.26621 0.50272 0.24592 0.50528 0.24907 0.50291 0.24582 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 O O O C C C C C C C C C H H H H H H H H H H -0.280708 -0.266102 -0.233944 0.349168 0.319160 -0.318352 -0.372235 -0.335111 -0.322575 0.256506 -0.537689 -0.750409 0.300360 0.256013 0.242837 0.254844 0.222044 0.245701 0.222217 0.251354 0.245650 0.251270 0.00000 2.49288228e-01 -1.15471399e-01 1.43729968e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6336 -0.2935 0.0365 0.6993 -53.8563 -70.1878 -72.3261 12.5577 -1.7446 -0.4666 11.6004 -4.7311 -6.8693 12.5577 -1.7446 -0.4666 -6.8665 -41.8255 -9.6961 24.2350 6.1928 -3.8122 -4.7093 -7.2944 -0.7357 -3.2344 -2637.4524 -504.5404 -94.6722 204.8724 -13.0631 90.5089 20.2920 8.4417 27.6518 -640.4774 -538.5412 -106.4144 12.0447 2.4604 25.0625 0 -573.8974029 2.847E-9 7.559E-6 8.6246217,-3.5174351,-5.1071865,9.3363339,-1.2970979,-0.3468845 C01 [X(C9H10O3)] 0.2492882 -0.1154714 0.014373 @ -0.000013652 0.000013560 -0.000000358 0.000001675 -0.000015895 -0.000000032 -0.000011945 -0.000006658 -0.000000864 0.000023545 -0.000006250 0.000007038 -0.000014577 0.000008405 -0.000003312 -0.000010880 -0.000007156 -0.000003798 -0.000015629 0.000004192 0.000002245 0.000011418 -0.000003973 0.000001845 -0.000000971 0.000003377 0.000002300 0.000018026 0.000001836 -0.000001757 0.000007245 0.000024498 -0.000001974 -0.000008079 -0.000005134 0.000000278 0.000007416 -0.000001903 -0.000001600 0.000005669 0.000000760 0.000005217 -0.000001581 0.000000245 -0.000005674 -0.000000092 0.000000247 0.000002467 -0.000001148 -0.000007850 -0.000001691 -0.000002150 -0.000001860 -0.000001003 -0.000000828 -0.000003003 -0.000003263 -0.000000650 0.000000966 0.000002341 0.000003432 -0.000002789 -0.000000639 0.000003755 0.000004387 0.000002234 156.09449999999998 AuxInfo=1/0/N:12,11,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5s6;s5s7;s1s3;s2;s10;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000070987 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5s6;s5s7;s1s3;s2;s10;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3830.inp" -scrdir="/scratch/" chk=000070987-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000089 0.000021 0.051195 0.011857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.508832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.7440334777 140 328 140 44 44 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 22 22 22 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5s6;s5s7;s1s3;s2;s10;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639009 0.000000 2.356198 6.671173 0.000000 1.432968 4.217378 2.950675 0.000000 4.243419 1.403469 5.324944 2.817090 0.000000 2.535511 3.773355 2.901065 1.411704 2.456867 0.000000 2.376858 3.682464 4.333984 1.415653 2.442685 2.458609 0.000000 3.794356 2.498759 4.274737 2.436222 1.415345 1.415533 2.823672 0.000000 3.687196 2.383620 5.345931 2.440734 1.419051 2.839662 1.403243 2.453446 0.000000 1.407805 6.654481 1.249112 2.521858 5.255053 3.075367 3.722037 4.483911 4.944184 0.000000 6.547742 1.464596 7.140857 5.120724 2.451615 4.306264 4.892747 2.891153 3.725023 7.364054 0.000000 2.377113 7.982233 2.467533 3.767165 6.579651 4.546946 4.710858 5.937637 6.057121 1.513499 8.792414 0.000000 2.818456 4.671627 2.223910 2.178648 3.445759 1.090157 3.447448 2.180573 3.929815 2.822833 4.964496 4.333627 0.000000 2.534517 4.561582 4.801675 2.168716 3.442359 3.439646 1.093953 3.917406 2.179010 3.940252 5.864318 4.602050 4.338093 0.000000 4.688213 2.791071 4.712221 3.419918 2.190806 2.162435 3.917413 1.093861 3.452481 5.164284 2.589740 6.665072 2.488925 5.011019 0.000000 4.558123 2.564144 6.382610 3.441300 2.169714 3.933181 2.181434 3.436389 1.093706 5.886537 4.025514 6.881999 5.023335 2.534779 4.348275 0.000000 6.564605 2.133862 6.942287 5.177079 2.777968 4.230710 5.128005 2.878987 4.098339 7.266420 1.107585 8.720271 4.757301 6.137055 2.382628 4.526811 0.000000 7.533070 2.048351 8.228282 6.100216 3.328218 5.373605 5.714475 3.963478 4.431685 8.411766 1.099804 9.817348 6.061091 6.609904 3.683636 4.491581 1.804592 0.000000 6.555719 2.133310 6.935432 5.169470 2.773603 4.225820 5.119720 2.876468 4.091361 7.258023 1.107541 8.711312 4.753877 6.127884 2.385743 4.519907 1.809702 1.804813 0.000000 2.647377 8.174794 3.168696 4.022485 6.791517 4.938203 4.783243 6.275527 6.147653 2.158491 9.066182 1.103926 4.846387 4.532444 7.063124 6.890862 8.943752 10.059533 9.115480 0.000000 3.326399 8.799648 2.620240 4.631376 7.398752 5.193184 5.699610 6.608147 7.005225 2.147242 9.496262 1.099322 4.768136 5.669820 7.215714 7.880537 9.363684 10.551717 9.350366 1.801972 0.000000 2.625667 8.157238 3.185392 4.005335 6.774696 4.933541 4.754956 6.268149 6.122024 2.159685 9.053296 1.103581 4.852546 4.495148 7.061686 6.860520 9.111998 10.044111 8.927320 1.777853 1.803418 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22OOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s2;s4;s4;s5s6;s5s7;s1s3;s2;s10;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9296857 0.4140625 0.3644861 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= 4278 NPrTT= 22018 LenC2= 3929 LenP2D= 13618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.26D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.664351490961 -573.606698764689 0.057652726272 -573.790577844436 -0.183879079746 -573.811977874645 -0.021400030209 -573.887403724104 -0.075425849459 -573.896668601963 -0.009264877859 -573.897247531237 -0.000578929274 -573.897359153689 -0.000111622452 -573.897367066253 -0.000007912564 -573.897397918878 -0.000030852625 -573.897397753568 0.000000165310 -573.897398098540 -0.000000344972 -573.897398115563 -0.000000017023 -573.897398134566 -0.000000019003 -573.897398136144 -0.000000001578 -573.897398136215 -0.000000000071 -573.897398136231 -0.000000000016 -573.897398136 17 5.711919611954e+02 -2.648482526166e+03 8.496491333567e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121546. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 3.22D+02 1.18D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.14D+02 3.49D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 5.44D-01 8.57D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.57D-04 1.99D-03. 47 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 2.53D-08 1.68D-05. 9 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.73D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 5.44D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.509 -1.505 106.844 -0.035 -0.029 53.549 280.254 8.689 234.141 -0.021 -0.109 79.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.100S Thu Jun 8 23:46:48 2017 -18.81826 -18.79517 -18.76770 -10.04006 -9.96923 -9.96778 -9.95335 -9.91405 -9.91259 -9.91140 -9.91124 -9.91018 -1.01628 -0.97071 -0.94540 -0.78309 -0.71037 -0.68848 -0.67635 -0.63563 -0.58323 -0.55517 -0.51431 -0.47899 -0.44936 -0.43965 -0.42516 -0.41502 -0.40464 -0.40389 -0.38712 -0.38119 -0.37217 -0.36493 -0.35811 -0.33580 -0.32898 -0.30760 -0.30709 -0.28462 -0.26239 -0.23346 -0.23105 -0.19031 -0.05903 -0.04359 -0.01608 0.04128 0.05773 0.08961 0.09779 0.10249 0.11570 0.13105 0.14454 0.14577 0.15605 0.16057 0.16607 0.17125 0.17342 0.18363 0.19314 0.21177 0.22843 0.23444 0.24358 0.25681 0.26722 0.26848 0.28007 0.29334 0.29733 0.30433 0.32176 0.33756 0.34663 0.36334 0.36531 0.37384 0.38314 0.39630 0.40845 0.41501 0.42515 0.42929 0.43366 0.44014 0.47531 0.48655 0.50315 0.54996 0.55582 0.61274 0.62242 0.63358 0.65858 0.69322 0.69524 0.70139 0.76985 0.77599 0.78171 0.80770 0.85741 0.86138 0.88479 0.90269 0.91940 0.95753 0.97925 1.02418 1.03985 1.04081 1.04988 1.07466 1.07746 1.09524 1.14442 1.16914 1.20298 1.26029 1.28934 1.37486 1.45675 1.64295 1.68314 1.80254 22.26484 22.36757 22.50961 22.52212 22.56884 22.60613 22.61589 22.70296 22.77027 41.50445 41.51598 41.56168 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 O O O C C C C C C C C C H H H H H H H H H H -0.280748 -0.266114 -0.234044 0.349312 0.319211 -0.318551 -0.372200 -0.335049 -0.322608 0.256659 -0.537621 -0.750411 0.300363 0.256008 0.242777 0.254838 0.222017 0.245694 0.222199 0.251344 0.245653 0.251272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.280748 -0.266114 -0.234044 0.349312 0.319211 -0.018188 -0.116192 -0.092272 -0.067770 0.256659 0.152288 -0.002141 0.00000 2.53986474e-01 1.05604870e-01 -2.42867174e-03 1.71508754e+02 -1.50526194e+00 1.06844376e+02 -3.51392571e-02 -2.86475298e-02 5.35486054e+01 -8.7749 -7.7773 -5.4319 -0.0011 -0.0011 -0.0008 33.2115 53.6181 74.2655 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 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