Gaussian 09 GINC-KIMIK2029 CBGUSER 000078391 EM64L-G09RevD.01 13-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 180.13749999999993 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:20SOOO1O1CC3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;s1s2;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11717.inp" -scrdir="/scratch/" chk=000078391.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 000078391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 2 3 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 6 19 20 7 13 8 9 10 14 11 15 12 16 12 17 18 1.6306 1.4487 1.4492 1.7978 1.4292 0.9724 0.9861 1.4915 1.0961 1.3948 1.3949 1.3949 1.0868 1.3949 1.0865 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 1 1 1 1 2 2 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 19 20 2 7 13 7 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 11 18 18 108.4688 108.245 97.5687 121.8613 109.2634 108.7002 107.1065 115.484 112.5892 108.027 107.2791 111.3145 107.4972 110.0518 120.0064 119.998 119.9956 120.0087 120.7907 119.2005 120.0009 121.4434 118.5521 119.9934 120.0083 119.9983 119.9969 120.0165 119.9864 120.0045 120.001 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 5 6 3 3 3 4 4 4 5 5 5 19 19 19 1 1 2 2 13 13 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 2 7 13 2 7 13 2 7 13 1 7 13 8 9 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18 -42.5852 -176.6991 70.6971 64.0305 -172.643 -54.033 176.6718 -60.0016 58.6084 -48.2047 75.1218 -166.2682 -55.7448 -177.2192 62.1902 85.8862 -94.0922 -150.0172 30.0044 -30.941 149.0806 -179.9725 0.1591 0.0059 -179.8626 179.9823 0.6778 0.0039 -179.3005 -0.0159 -179.9865 179.8546 -0.116 -0.0037 -179.8289 179.3208 -0.5045 0.0162 179.963 179.9868 -0.0664 -0.0064 -179.9532 179.8189 -0.1279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 21596 LenC2= 4013 LenP2D= 13792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.71D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 98 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00270 0.00310 0.00788 0.01248 0.01527 0.01671 0.02113 0.02143 0.02157 0.02157 0.02158 0.02162 0.02168 0.02174 0.02404 0.02844 0.04212 0.04578 0.06700 0.09700 0.12109 0.13272 0.15005 0.15957 0.15971 0.16003 0.16028 0.17172 0.20803 0.21992 0.22125 0.23475 0.24487 0.30900 0.34292 0.34629 0.35194 0.35240 0.35273 0.35278 0.35469 0.41630 0.42405 0.42461 0.46445 0.46708 0.47691 0.49858 0.51227 0.52878 0.61947 1.26844 6.59599 RFO step: Lambda=-1.00270675D-07. 1 2 0.00059941 0.00000046 0.00000826 0.00000825 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4.58254 3.08107 3.06233 7.61694 2.41454 2.98993 1.86439 2.77538 2.11178 2.68888 2.69085 2.66456 2.07250 2.65852 2.06971 2.67509 2.06884 2.68172 2.06945 2.07076 1.69331 1.70912 0.96694 1.96322 0.73577 1.89094 2.00968 1.90236 1.45674 2.67039 0.62388 2.15508 2.07982 2.04828 2.06686 2.11957 2.09675 2.09272 2.08506 2.10541 2.08951 2.07158 2.12210 2.09009 2.09780 2.09530 2.09407 2.09760 2.09152 2.10324 2.09010 2.08984 2.28050 0.29144 2.15644 -0.01358 -3.09499 3.07900 -2.97115 0.23063 0.12143 1.50496 -1.57645 -1.68565 0.02737 3.13622 -0.00542 -0.05909 3.08149 -3.12897 0.01161 0.01266 -3.12995 3.13915 -0.00105 -0.00144 3.14155 -3.13993 0.00234 0.00063 -3.14029 0.00116 -3.14043 3.14134 -0.00025 0.00045 -3.14088 3.14134 0.00001 -0.00008 3.14108 3.14151 -0.00051 -0.00073 3.14129 3.14060 -0.00056 0.00004 0.00012 -0.00012 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00010 -0.00003 -0.00010 0.00006 0.00005 0.00005 -0.00005 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 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00035 -0.00035 -0.00018 0.00001 -0.00037 0.00000 -0.00003 -0.00001 -0.00005 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00028 -0.00013 0.00002 -0.00007 -0.00032 -0.00050 -0.00012 -0.00009 0.00002 0.00000 -0.00015 0.00006 -0.00009 0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00039 -0.00024 -0.00077 0.00030 -0.00020 0.00019 0.00091 0.00041 0.00080 0.00053 0.00003 0.00042 -0.00002 0.00025 -0.00009 0.00013 0.00015 -0.00045 -0.00043 -0.00012 -0.00010 0.00001 -0.00004 -0.00002 -0.00006 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00004 0.00004 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00005 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00029 0.00008 -0.00003 0.00029 -0.00001 -0.00002 0.00000 0.00003 0.00006 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00023 -0.00003 0.00012 0.00014 -0.00045 0.00001 0.00030 -0.00005 0.00010 0.00004 -0.00007 -0.00002 0.00009 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00160 0.00144 0.00074 -0.00029 0.00024 -0.00055 0.00097 0.00150 0.00071 0.00031 0.00084 0.00004 0.00018 -0.00010 0.00000 0.00008 0.00004 0.00071 0.00067 0.00061 0.00057 -0.00006 0.00004 -0.00003 0.00008 -0.00001 0.00002 -0.00004 -0.00002 0.00007 0.00010 -0.00004 -0.00001 0.00007 0.00007 0.00004 0.00004 -0.00004 -0.00002 -0.00007 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 0.00055 0.00043 -0.00037 0.00011 0.00000 -0.00038 0.00001 -0.00001 0.00005 -0.00005 0.00004 0.00004 -0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00004 0.00000 0.00000 -0.00033 0.00011 0.00002 0.00004 -0.00015 -0.00095 -0.00011 0.00021 -0.00003 0.00005 -0.00008 -0.00002 -0.00012 0.00015 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00120 0.00120 -0.00003 0.00001 0.00005 -0.00036 0.00188 0.00192 0.00151 0.00083 0.00087 0.00046 0.00016 0.00015 -0.00008 0.00022 0.00020 0.00026 0.00024 0.00048 0.00047 -0.00006 0.00000 -0.00004 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00006 0.00006 0.00000 0.00000 0.00005 0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 4.58309 3.08151 3.06195 7.61705 2.41454 2.98955 1.86439 2.77538 2.11183 2.68883 2.69089 2.66460 2.07249 2.65848 2.06971 2.67505 2.06884 2.68176 2.06945 2.07076 1.69298 1.70923 0.96696 1.96325 0.73562 1.89000 2.00957 1.90257 1.45671 2.67044 0.62380 2.15506 2.07970 2.04843 2.06687 2.11955 2.09676 2.09271 2.08510 2.10537 2.08949 2.07155 2.12214 2.09008 2.09776 2.09534 2.09407 2.09764 2.09148 2.10325 2.09013 2.08981 2.28169 0.29265 2.15641 -0.01357 -3.09494 3.07864 -2.96927 0.23255 0.12294 1.50579 -1.57558 -1.68519 0.02753 3.13636 -0.00550 -0.05887 3.08169 -3.12871 0.01185 0.01314 -3.12948 3.13909 -0.00105 -0.00148 3.14156 -3.13993 0.00238 0.00062 -3.14026 0.00122 -3.14037 3.14134 -0.00025 0.00050 -3.14084 3.14136 0.00002 -0.00010 3.14107 3.14149 -0.00053 -0.00077 3.14125 3.14058 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000028 0.003766 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.318759e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 3 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 6 19 20 7 13 8 9 10 14 11 15 12 16 12 17 18 2.425 1.6304 1.6205 4.0307 1.2777 1.5822 0.9866 1.4687 1.1175 1.4229 1.4239 1.41 1.0967 1.4068 1.0952 1.4156 1.0948 1.4191 1.0951 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 6 1 1 1 1 2 2 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 19 20 2 7 13 7 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 11 18 18 97.0194 97.9255 55.4016 112.484 42.1566 108.3431 115.1463 108.9974 83.465 153.0019 35.7457 123.477 119.1649 117.3581 118.4226 121.4426 120.1348 119.9039 119.465 120.631 119.7198 118.6926 121.5875 119.7532 120.1949 120.0519 119.9814 120.1835 119.8351 120.5068 119.7541 119.7391 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 5 6 3 3 3 4 4 4 5 5 5 19 19 19 1 1 2 2 13 13 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 20 20 20 2 7 13 2 7 13 2 7 13 1 7 13 8 9 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 130.663 16.6984 123.5549 -0.7782 -177.3297 176.4135 -170.2343 13.2142 6.9574 86.2277 -90.3239 -96.5806 1.568 179.692 -0.3103 -3.3853 176.5565 -179.2769 0.665 0.7254 -179.3327 179.8602 -0.06 -0.0824 179.9973 -179.9047 0.134 0.0362 -179.9251 0.0663 -179.9335 179.9855 -0.0143 0.0255 -179.9594 179.9857 0.0008 -0.0045 179.9709 179.9953 -0.0293 -0.0417 179.9828 179.9432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.13749999999993 AuxInfo=1/0/N:12,10,11,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:20SOOO1O1CC3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;s1s2;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.692293 0.000000 1.630639 3.007900 0.000000 1.448678 3.897869 2.500866 0.000000 1.449159 3.019081 2.497739 2.532802 0.000000 1.797756 1.429203 2.581309 2.654999 2.646233 0.000000 2.667634 2.411857 3.910665 3.071646 3.211859 1.491549 0.000000 3.409192 3.654347 4.644451 3.204898 4.201964 2.500229 1.394833 0.000000 3.494704 2.789610 4.801812 4.098793 3.470419 2.500139 1.394852 2.415884 0.000000 4.607112 4.780925 5.967607 4.297931 5.169616 3.782059 2.416060 1.394871 2.789784 0.000000 4.670809 4.157430 6.090933 5.000207 4.594864 3.781978 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74096 1.22751 0.97496 1.00713 1.17700 0.32825 1.79736 1.80103 1.80054 0.20893 0.20696 0.20789 0.71803 0.76770 0.75544 0.44540 0.26411 0.34003 1.13235 0.85939 0.94975 0.91140 1.09019 1.01981 1.33599 0.28796 0.28982 0.50101 1.13230 0.85946 0.93567 0.94506 1.12775 1.24508 1.10407 0.41585 0.47671 0.35190 1.13256 0.85900 0.96220 1.00792 1.20210 0.96224 1.23744 0.44752 0.26512 0.45912 1.13260 0.85895 0.96761 1.01604 1.20744 1.15119 1.03046 0.44803 0.38807 0.30369 1.17429 0.81383 0.72779 0.76953 0.93043 0.76786 0.92421 0.16034 0.09997 0.22919 1.17427 0.81395 0.75099 0.35221 0.86203 0.92080 0.85528 -0.14050 -0.09004 0.06355 1.17435 0.81402 0.75497 0.52947 0.91607 0.89609 0.82059 0.06357 0.13514 0.24715 1.17436 0.81399 0.75584 0.53797 0.91641 0.91243 0.80043 0.03682 0.20637 0.17171 1.17437 0.81412 0.75700 0.50264 0.90915 0.90638 0.81188 0.03655 0.15111 0.16281 1.17438 0.81411 0.75686 0.50765 0.91163 0.89868 0.81556 0.02942 0.09624 0.21344 1.17440 0.81412 0.75859 0.51910 0.93099 0.88555 0.80346 0.15714 0.02689 0.16051 0.51439 0.19646 0.51919 0.24185 0.51443 0.20923 0.51957 0.24292 0.51943 0.24196 0.51982 0.24130 0.49072 0.13528 0.46955 0.13132 -0.7811 0.1856 -4.5680 4.6380 -68.7659 -80.5019 -77.1441 -1.3373 -15.4958 -5.1123 6.7048 -5.0313 -1.6735 -1.3373 -15.4958 -5.1123 -68.8006 -18.8952 -17.9543 -23.9698 6.0101 -25.9169 -6.1571 1.6398 -5.3268 6.6898 -1952.7899 -547.6389 -344.5630 -4.2124 -132.5953 -49.3639 -17.6550 -36.1062 4.2975 -394.0869 -370.5313 -136.9671 -18.0884 -18.4599 9.1162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.13749999999993 AuxInfo=1/0/N:12,10,11,8,9,6,7,2;4,5,1;3/E:(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.1,2.1;/rA:20SO1OO1O1C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s2;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.087411 0.000000 2.424975 2.611582 0.000000 1.630435 3.565272 3.083044 0.000000 1.620514 4.799893 3.096815 2.702819 0.000000 4.030712 1.277718 3.320687 3.026783 4.794156 0.000000 5.380795 2.420696 4.773708 4.157385 6.085770 1.468670 0.000000 5.767154 3.673622 5.716106 4.294128 6.452351 2.484141 1.422895 0.000000 6.552521 2.920088 5.518550 5.473209 7.212373 2.523173 1.423934 2.467099 0.000000 7.167978 4.867132 7.075468 5.668434 7.811909 3.781526 2.452200 1.410025 2.840740 0.000000 7.808776 4.323773 6.913359 6.601093 8.445797 3.802929 2.448059 2.835740 1.406828 2.461171 0.000000 8.073419 5.123470 7.587685 6.681666 8.707185 4.290226 2.821921 2.444014 2.447109 1.415597 1.419106 0.000000 3.191214 2.067134 3.172239 1.967957 4.028175 1.117506 2.216818 2.672083 3.506844 4.079765 4.664142 4.889485 0.000000 5.167657 3.959691 5.563992 3.596251 5.856607 2.682630 2.182346 1.096720 3.456542 2.183293 3.932373 3.443322 2.392269 0.000000 6.601765 2.613228 5.185378 5.752649 7.240297 2.731578 2.173631 3.449566 1.095245 3.935666 2.189268 3.450998 3.836419 4.346182 0.000000 7.685161 5.821382 7.875300 6.113566 8.302524 4.659578 3.446748 2.177034 3.935496 1.094783 3.451847 2.180521 4.763472 2.519426 5.030449 0.000000 8.723400 5.009654 7.620689 7.593395 9.339612 4.693551 3.443838 3.930795 2.174300 3.450098 1.095105 2.181613 5.635699 5.027456 2.531141 4.351716 0.000000 9.140437 6.201393 8.681697 7.718196 9.755694 5.385998 3.917718 3.435672 3.437305 2.178154 2.181149 1.095799 5.964811 4.348767 4.357149 2.507672 2.507501 0.000000 2.974032 1.582203 1.033503 3.089853 3.696772 2.419507 3.831397 4.884865 4.497726 6.200960 5.897540 6.623161 2.536051 4.877930 4.154469 7.061010 6.589473 7.713000 0.000000 2.900254 3.129094 0.986592 3.759175 3.065372 3.938198 5.347720 6.332309 5.996711 7.667139 7.389341 8.123251 3.859525 6.212970 5.580554 8.484446 8.041191 9.208473 1.673404 0.000000 1.8652084 0.2850833 0.2552207 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 21596 LenC2= 3750 LenP2D= 12467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.08D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -968.925817263673 -968.826413111426 0.099404152246 -969.313555809985 -0.487142698559 -969.382142144572 -0.068586334586 -969.455771322173 -0.073629177602 -969.465191152831 -0.009419830657 -969.467747052039 -0.002555899208 -969.467895955365 -0.000148903326 -969.467913851208 -0.000017895843 -969.467915325587 -0.000001474379 -969.467987609483 -0.000072283897 -969.467987697469 -0.000000087986 -969.467987732130 -0.000000034661 -969.467987856772 -0.000000124642 -969.467987870076 -0.000000013304 -969.467987870904 -0.000000000828 -969.467987871043 -0.000000000139 -969.467987871038 0.000000000005 -969.467987871 18 9.677413029093e+02 -3.998703781586e+03 1.203882428277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07296861e-01 7.30248723e-02 -1.79717370e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023631014 -0.042391044 -0.060722658 -0.011484388 -0.001540174 0.011551929 0.088737459 -0.023161080 -0.041900710 -0.035339162 0.174966768 0.003086518 0.011724536 -0.089797442 0.140539486 -0.042417100 -0.026860753 -0.045684146 0.004593571 -0.006575348 -0.003298489 0.000708380 0.009760953 -0.007970496 0.001089141 -0.013454157 0.009305414 -0.004007143 0.009276396 -0.003302301 -0.004131705 -0.005854362 0.004883851 -0.012088103 0.001760938 0.003646493 0.004003690 0.013883708 -0.002283763 0.004074221 0.004064427 -0.003006637 0.005823862 -0.003242956 -0.001631233 -0.002565743 0.005306497 -0.001911623 -0.002443575 -0.004420534 0.003422302 -0.006342335 0.001124720 0.001709120 0.019642703 -0.009021246 -0.004679767 0.004052705 0.006174690 -0.001753290 0.174966768 0.037133272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.644277782398 -969.644289615216 -0.000011832818 -969.644284775186 0.000004840030 -969.644289722136 -0.000004946951 -969.644289834167 -0.000000112031 -969.644289890596 -0.000000056428 -969.644289898017 -0.000000007422 -969.644289898222 -0.000000000205 -969.644289898258 -0.000000000035 -969.644289898256 0.000000000002 -969.644289898 10 9.659464038524e+02 -3.722619272037e+03 1.068285969436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.239997 -18.797104 -18.781724 -18.781595 -18.773636 -10.004911 -9.944197 -9.942572 -9.941948 -9.938471 -9.936838 -9.936781 -7.833508 -5.854385 -5.851530 -5.847576 -0.982206 -0.967760 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74138 1.22684 0.98301 1.00293 1.22467 0.72553 1.79451 1.79234 1.79764 0.20994 0.21230 0.20932 0.66191 0.60590 0.70418 0.28662 0.52478 0.33954 1.13248 0.85926 0.96409 0.88758 1.22428 1.15476 1.00252 0.38073 0.30640 0.39417 1.13228 0.85966 0.93559 0.91833 1.09436 1.19850 1.17397 0.35249 0.53832 0.49307 1.13283 0.85899 0.97662 1.01171 0.95136 1.04892 1.26327 0.33251 0.47021 0.54546 1.13288 0.85891 0.98398 1.01465 1.19759 1.05204 0.99823 0.49342 0.45560 0.35447 1.17466 0.81377 0.80082 0.53523 0.93129 0.92202 0.61978 0.09840 0.14583 0.16461 1.17436 0.81398 0.75863 0.41405 0.90237 0.92238 0.78922 -0.14003 -0.24708 0.23007 1.17443 0.81402 0.75832 0.56492 0.93173 0.93696 0.72490 0.09731 0.12389 0.22718 1.17442 0.81402 0.75818 0.56206 0.92749 0.94572 0.72375 0.07042 0.15300 0.20971 1.17441 0.81417 0.75754 0.51996 0.91670 0.93726 0.75242 0.00006 0.10272 0.23446 1.17442 0.81416 0.75752 0.52362 0.92224 0.93252 0.75055 0.01174 0.08341 0.23883 1.17447 0.81414 0.76283 0.53063 0.94769 0.91306 0.72376 0.14882 -0.03285 0.22843 0.49618 0.21146 0.51157 0.23010 0.51013 0.21603 0.51421 0.24468 0.51432 0.24633 0.51452 0.24620 0.43190 0.15668 0.47539 0.15397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O C C C C C C C H H H H H H H H 0.956650 -0.306282 -0.696547 -0.591882 -0.541769 -0.206417 0.382041 -0.353660 -0.338781 -0.209707 -0.209001 -0.210984 0.292367 0.258334 0.273839 0.241117 0.239346 0.239282 0.411420 0.370632 0.00000 -1.94248570e+00 -6.50310730e-01 9.89296789e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9373 -1.6529 0.2515 5.2127 -70.5875 -75.8252 -82.2296 -7.2601 5.4234 6.3379 5.6266 0.3889 -6.0155 -7.2601 5.4234 6.3379 -202.5429 -67.4899 33.2281 -63.5619 -53.1728 26.7668 -42.1453 -26.2137 10.6797 26.8084 -4150.0138 -802.5160 -165.3017 -523.2661 130.5808 -398.3774 11.9355 -33.4740 0.8899 -816.5509 -830.6570 -180.1279 141.7227 14.2554 -157.0299 0 -969.6442899 5.867E-9 4.065E-5 4.1832307,0.2891467,-4.4723774,-5.3977252,4.0321615,4.7120648 C01 [X(C7H8O4S1)] -1.9424857 -0.6503107 0.0989297 @ 0.000193159 0.000032260 -0.000122147 0.000033848 0.000018799 -0.000002197 -0.000062793 -0.000043201 -0.000016276 -0.000124899 0.000001779 0.000039741 -0.000038632 -0.000028926 0.000115184 -0.000018046 -0.000025032 -0.000022136 -0.000007213 0.000001463 0.000009187 0.000017186 -0.000006065 0.000002934 -0.000004791 -0.000002095 -0.000002850 -0.000012681 -0.000006306 0.000000092 0.000006454 -0.000004811 -0.000004014 0.000001690 0.000013487 -0.000000592 0.000004979 0.000010704 0.000000223 -0.000001090 0.000000298 0.000005197 -0.000000395 0.000000543 -0.000007699 0.000002663 0.000002090 0.000005022 -0.000002026 0.000003246 -0.000007257 -0.000000039 0.000000888 -0.000001672 -0.000020677 0.000028188 0.000018534 0.000033302 0.000002691 -0.000009274 180.13749999999993 AuxInfo=1/0/N:12,10,11,8,9,6,7,2;4,5,1;3/E:(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.1,2.1;/rA:20SO1OO1O1C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s2;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000078391 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8O4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.13749999999993 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,2;4,5,1;3/E:(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.1,2.1;/rA:20SO1OO1O1C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s2;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5024.inp" -scrdir="/scratch/" chk=000078391-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 000078391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000184 0.000044 0.159968 0.037997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.719789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.7426183902 144 332 144 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.13749999999993 AuxInfo=1/0/N:12,10,11,8,9,6,7,2;4,5,1;3/E:(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.1,2.1;/rA:20SO1OO1O1C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s2;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.087411 0.000000 2.424975 2.611582 0.000000 1.630434 3.565271 3.083043 0.000000 1.620514 4.799892 3.096815 2.702819 0.000000 4.030712 1.277718 3.320687 3.026782 4.794156 0.000000 5.380795 2.420696 4.773708 4.157385 6.085770 1.468670 0.000000 5.767154 3.673622 5.716106 4.294128 6.452351 2.484141 1.422895 0.000000 6.552521 2.920088 5.518550 5.473209 7.212373 2.523173 1.423935 2.467099 0.000000 7.167978 4.867132 7.075468 5.668434 7.811909 3.781526 2.452201 1.410025 2.840740 0.000000 7.808776 4.323773 6.913359 6.601093 8.445797 3.802929 2.448059 2.835740 1.406828 2.461171 0.000000 8.073420 5.123470 7.587686 6.681667 8.707186 4.290226 2.821921 2.444014 2.447110 1.415597 1.419107 0.000000 3.191214 2.067134 3.172238 1.967957 4.028175 1.117506 2.216818 2.672083 3.506844 4.079765 4.664142 4.889485 0.000000 5.167657 3.959691 5.563992 3.596251 5.856607 2.682630 2.182347 1.096720 3.456542 2.183293 3.932373 3.443322 2.392270 0.000000 6.601765 2.613228 5.185378 5.752649 7.240298 2.731578 2.173631 3.449566 1.095245 3.935666 2.189267 3.450999 3.836419 4.346182 0.000000 7.685161 5.821383 7.875300 6.113566 8.302525 4.659578 3.446749 2.177034 3.935496 1.094783 3.451847 2.180520 4.763472 2.519426 5.030449 0.000000 8.723400 5.009654 7.620689 7.593395 9.339612 4.693551 3.443838 3.930795 2.174300 3.450098 1.095105 2.181613 5.635698 5.027456 2.531141 4.351716 0.000000 9.140436 6.201393 8.681697 7.718196 9.755694 5.385998 3.917718 3.435672 3.437305 2.178153 2.181149 1.095798 5.964810 4.348766 4.357149 2.507671 2.507501 0.000000 2.974032 1.582202 1.033504 3.089852 3.696772 2.419507 3.831396 4.884864 4.497725 6.200960 5.897539 6.623161 2.536050 4.877929 4.154469 7.061009 6.589472 7.712999 0.000000 2.900254 3.129093 0.986592 3.759174 3.065371 3.938198 5.347720 6.332309 5.996711 7.667139 7.389341 8.123251 3.859525 6.212970 5.580555 8.484447 8.041191 9.208473 1.673405 0.000000 C7H8O4S 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 0 180.13749999999993 AuxInfo=1/0/N:12,10,11,8,9,6,7,2;4,5,1;3/E:(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1;1.1,2.1;/rA:20SO1OO1O1C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s1;s2;s6;s7;s7;s8;s9;s10s11;s6;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.8652086 0.2850833 0.2552207 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= 21596 LenC2= 3750 LenP2D= 12467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.08D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -969.131773503088 -968.975502430263 0.156271072824 -968.934380412131 0.041122018132 -967.330958933398 1.603421478733 -967.330781645101 0.000177288297 -965.315094775440 2.015686869661 -967.700379791630 -2.385285016190 -965.229749288075 2.470630503555 -969.516900540296 -4.287151252221 -969.294503727512 0.222396812784 -969.215943728875 0.078559998637 -969.631966486074 -0.416022757199 -969.639155338000 -0.007188851926 -969.644067102988 -0.004911764988 -969.644251688916 -0.000184585929 -969.644269652155 -0.000017963239 -969.644277759024 -0.000008106869 -969.644284521360 -0.000006762336 -969.644287577891 -0.000003056531 -969.644287786667 -0.000000208775 -969.644287819144 -0.000000032477 -969.644287822047 -0.000000002903 -969.644287822672 -0.000000000625 -969.644287822811 -0.000000000139 -969.644287822832 -0.000000000021 -969.644287823 25 9.659463393696e+02 -3.722619091497e+03 1.068285845915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 5.92D+02 1.06D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 4.08D+02 7.17D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 1.59D+00 2.97D-01. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 1.92D-03 1.26D-02. 47 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 5.80D-07 8.35D-05. 8 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 5.09D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 7.06D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.19D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.780 9.358 117.644 8.395 3.060 57.052 388.975 52.274 279.704 66.207 11.040 142.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.700S 2017-06-13T11:41:19.000+02:00 -88.23999 -18.79711 -18.78171 -18.78159 -18.77363 -10.00492 -9.94420 -9.94258 -9.94196 -9.93848 -9.93685 -9.93679 -7.83350 -5.85438 -5.85152 -5.84757 -0.98221 -0.96776 -0.92363 -0.88349 -0.80883 -0.72202 -0.70653 -0.61431 -0.58633 -0.57678 -0.53705 -0.50209 -0.48809 -0.45103 -0.43263 -0.41176 -0.40444 -0.40186 -0.39832 -0.38735 -0.38546 -0.37804 -0.34399 -0.34219 -0.32951 -0.30990 -0.26934 -0.26279 -0.26008 -0.25748 -0.24627 -0.24209 -0.23414 -0.14979 -0.12827 -0.06709 -0.02983 -0.01803 0.00948 0.04963 0.07780 0.08303 0.10835 0.10907 0.12569 0.13531 0.15620 0.17201 0.18998 0.20646 0.21354 0.23830 0.24850 0.25534 0.27343 0.27382 0.30863 0.31145 0.33610 0.34163 0.34958 0.36056 0.36712 0.36800 0.38419 0.39229 0.40146 0.40345 0.40604 0.44384 0.45304 0.46124 0.47528 0.48633 0.49964 0.54973 0.55850 0.57376 0.58944 0.59783 0.59831 0.62140 0.64028 0.65705 0.66616 0.68303 0.69035 0.70579 0.72228 0.75137 0.78616 0.81290 0.84920 0.88038 0.88133 0.88995 0.92141 0.93033 0.98525 1.01643 1.04227 1.06587 1.10455 1.14450 1.21119 1.24849 1.29197 1.31786 1.45075 1.48070 1.56338 1.73480 4.99970 5.03401 5.04895 7.08355 22.24066 22.46720 22.52305 22.56088 22.63371 22.64801 22.74100 41.35696 41.39214 41.46579 41.52057 191.26835 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 S O O O O C C C C C C C H H H H H H H H 0.956738 -0.306242 -0.696555 -0.591898 -0.541795 -0.206545 0.381945 -0.353597 -0.338776 -0.209705 -0.209048 -0.210968 0.292422 0.258321 0.273864 0.241122 0.239371 0.239289 0.411426 0.370631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O C C C C C C C 0.956738 -0.306242 0.085502 -0.591898 -0.541795 0.085877 0.381945 -0.095276 -0.064912 0.031417 0.030323 0.028320 0.00000 -2.02914269e+00 2.56322291e-01 -1.52184887e-01 1.85779981e+02 9.35837237e+00 1.17644210e+02 8.39493333e+00 3.05960393e+00 5.70522003e+01 -12.9907 0.0006 0.0015 0.0018 6.4741 6.9590 17.5095 40.0997 45.0172 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 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