Gaussian 09 GINC-KIMIK2024 CBGUSER 000032607 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.12139999999988 0 1 AuxInfo=1/0/N:15,16,14,11,12,13,10,8,9,17,7,6,5,3,4,2,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:32OOOOO1NC3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1;s8s10;s9s10;s1;s2;s3;s4;s5s6s13;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24346.inp" -scrdir="/scratch/" chk=000032607.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 000032607 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 10 13 7 14 8 15 9 16 17 17 31 32 8 9 11 12 11 12 18 19 17 20 21 22 23 24 25 26 27 28 29 30 1.3611 1.4267 1.3635 1.4257 1.3623 1.4262 1.3624 1.4262 1.2276 1.3778 1.0145 1.0151 1.3949 1.3947 1.3949 1.3949 1.3948 1.3949 1.0872 1.0865 1.5104 1.0957 1.0979 1.0946 1.0947 1.0933 1.0945 1.0946 1.0934 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 7 8 9 17 17 31 2 2 8 3 3 7 4 4 7 1 1 11 8 8 10 9 9 10 1 1 1 17 17 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 5 5 6 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 14 15 16 31 32 32 8 9 9 7 11 11 7 12 12 11 12 12 10 18 18 10 19 19 17 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 13 13 117.0723 116.9893 117.0256 117.0277 120.9512 122.3311 116.7177 119.9982 120.0027 119.9991 120.5908 119.4081 120.0011 120.5969 119.399 120.0042 120.0001 119.9982 120.0017 119.9979 120.0793 119.9228 119.9961 118.0944 121.8873 109.5296 109.402 111.9422 108.885 106.5473 110.4552 110.6179 110.6142 108.242 110.0568 108.624 108.6197 110.6287 110.4919 108.2582 110.09 108.6465 108.662 110.4935 110.6273 108.2601 110.091 108.6569 108.6486 123.9815 123.6372 112.3813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 13 13 10 10 10 14 14 7 7 7 15 15 8 8 8 16 16 9 9 9 31 31 32 32 2 2 9 9 2 2 8 8 3 3 7 7 4 4 7 7 1 1 12 12 1 1 11 11 1 1 20 20 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 13 13 13 7 7 14 14 14 8 8 15 15 15 9 9 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 17 11 12 17 20 21 8 9 22 23 24 7 11 25 26 27 7 12 28 29 30 5 13 5 13 3 11 3 11 4 12 4 12 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 5 6 5 6 5 6 -149.9917 30.0093 150.0783 -90.645 32.1295 -90.0026 90.009 61.1076 -61.1014 -179.9932 -89.996 89.9784 60.5702 -61.6049 179.5132 89.993 -90.0028 61.5433 -60.6333 -179.579 -0.0336 -179.9831 179.9309 -0.0186 -0.0086 -179.9829 179.9798 0.0055 -0.0036 179.9922 -179.992 0.0038 -179.9847 0.0542 -0.0101 -179.9712 179.9874 -1.6944 -0.0085 178.3097 -179.9935 -0.0324 0.0055 179.9666 -179.9972 1.7501 0.0039 -178.2488 -0.2112 179.7385 -119.806 60.1437 121.0536 -58.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7780 LenP2D= 25219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.34D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00298 0.00378 0.00637 0.01304 0.01366 0.01533 0.01808 0.02056 0.02057 0.02149 0.02159 0.02176 0.02181 0.02251 0.02291 0.02420 0.02674 0.02977 0.03641 0.04270 0.06207 0.07448 0.10092 0.10216 0.10285 0.10747 0.10787 0.10871 0.11331 0.13011 0.14683 0.15433 0.15727 0.15834 0.15972 0.16003 0.16014 0.16029 0.16051 0.16077 0.16109 0.16156 0.16515 0.20441 0.22216 0.22767 0.23411 0.23749 0.24346 0.24684 0.24957 0.25136 0.25490 0.27874 0.28252 0.30707 0.32485 0.33681 0.34098 0.34190 0.34275 0.34298 0.34329 0.34385 0.34437 0.34452 0.34601 0.34878 0.35160 0.35404 0.36440 0.37104 0.39933 0.41574 0.41957 0.43155 0.44642 0.45271 0.45358 0.46539 0.46916 0.47333 0.48465 0.50401 0.51568 0.52162 0.54119 0.54743 0.91589 RFO step: Lambda=-5.46513874D-08. 1 2 3 0.00175321 0.00000288 0.00000000 0.00000162 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.66335 2.77387 2.68215 2.80572 2.66623 2.80120 2.65644 2.79950 2.39193 2.59541 1.92507 1.92870 2.69531 2.68411 2.65830 2.67614 2.67088 2.66846 2.06434 2.06433 2.90005 2.09269 2.09260 2.08852 2.08907 2.08056 2.08564 2.09121 2.07972 2.09186 2.08292 2.07967 2.05811 1.96937 2.01913 2.04228 2.08180 2.08450 2.11689 2.10911 2.10084 2.07304 2.12070 2.04950 2.11002 2.14829 2.02647 2.10551 2.01326 2.15835 2.11139 2.08259 2.09011 2.11047 2.08244 2.05128 2.14938 1.91341 1.93458 1.93602 1.89138 1.88988 1.89743 1.92404 1.92151 1.84434 1.92405 1.92615 1.92238 1.93648 1.91822 1.83527 1.92152 1.93320 1.91753 1.91698 1.93617 1.83145 1.92417 1.91724 1.93590 2.17959 2.09217 2.01142 3.13939 -0.02285 -3.12997 -1.04272 1.06693 -1.32475 1.79547 1.05501 -1.07145 3.13627 -1.06032 2.16328 1.01311 -1.11621 3.10404 0.94901 -2.27420 1.12728 -1.00433 -3.09604 -0.00039 3.13900 3.14038 -0.00341 0.01373 3.07049 -3.10682 -0.05006 -0.02328 -3.07969 3.09737 0.04097 3.07674 -0.06232 0.01663 -3.12244 -3.06102 0.06701 0.00110 3.12914 -3.13474 0.00429 0.02690 -3.11725 3.12766 0.00043 -0.03570 3.12025 -3.12363 0.02004 1.04602 -2.09349 -1.00927 2.13441 0.00000 0.00002 -0.00005 -0.00004 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00006 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00014 0.00000 0.00019 0.00004 -0.00009 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00007 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00001 0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00018 -0.00034 0.00013 0.00003 -0.00008 0.00004 0.00010 -0.00003 -0.00008 -0.00027 0.00014 0.00013 0.00016 -0.00010 -0.00006 0.00000 0.00003 -0.00003 -0.00006 0.00001 0.00005 0.00009 -0.00007 -0.00002 0.00005 0.00009 -0.00018 -0.00005 0.00009 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00005 -0.00002 -0.00002 0.00003 0.00008 -0.00002 -0.00007 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00028 0.00030 0.00024 0.00385 0.00399 -0.00066 -0.00064 -0.00061 -0.00099 -0.00102 0.00051 0.00053 0.00047 -0.00071 -0.00068 0.00005 0.00010 0.00004 0.00020 0.00026 0.00014 0.00020 -0.00012 -0.00009 -0.00026 -0.00023 0.00005 0.00002 0.00019 0.00016 0.00016 0.00006 0.00014 0.00005 -0.00006 0.00009 -0.00002 0.00013 0.00001 0.00010 0.00001 0.00010 -0.00006 -0.00023 -0.00007 -0.00023 -0.00049 -0.00055 -0.00060 -0.00066 -0.00062 -0.00068 0.00002 0.00004 -0.00006 -0.00008 0.00006 -0.00005 0.00002 -0.00008 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00008 0.00003 0.00005 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00005 0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00002 -0.00005 0.00006 -0.00001 -0.00002 0.00004 0.00004 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00005 0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00005 -0.00011 0.00006 -0.00048 -0.00053 0.00044 0.00039 0.00044 -0.00012 0.00007 0.00000 -0.00005 -0.00004 -0.00035 -0.00031 0.00025 0.00026 0.00025 -0.00023 -0.00025 -0.00019 -0.00023 -0.00018 -0.00011 -0.00020 0.00012 0.00003 0.00036 0.00033 0.00018 0.00015 -0.00038 -0.00037 -0.00020 -0.00019 -0.00004 -0.00005 0.00000 -0.00001 0.00010 0.00008 0.00009 0.00007 -0.00015 -0.00014 -0.00010 -0.00009 0.00011 0.00013 0.00006 0.00008 0.00001 0.00009 0.00009 0.00017 0.00006 0.00014 0.00000 0.00007 -0.00020 -0.00008 0.00025 -0.00001 -0.00008 -0.00007 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00008 0.00001 0.00003 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00022 -0.00036 0.00017 0.00003 -0.00011 0.00008 0.00008 0.00002 -0.00009 -0.00035 0.00017 0.00018 0.00017 -0.00009 -0.00008 0.00003 -0.00001 -0.00002 -0.00011 0.00004 0.00007 0.00011 -0.00004 -0.00007 0.00003 0.00004 -0.00012 -0.00006 0.00007 0.00004 0.00003 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00006 0.00008 -0.00006 -0.00008 0.00000 0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00009 0.00004 -0.00047 -0.00052 0.00071 0.00069 0.00068 0.00373 0.00406 -0.00066 -0.00069 -0.00065 -0.00133 -0.00134 0.00076 0.00079 0.00072 -0.00094 -0.00092 -0.00014 -0.00014 -0.00014 0.00009 0.00006 0.00026 0.00023 0.00024 0.00024 -0.00008 -0.00008 -0.00033 -0.00035 -0.00001 -0.00003 0.00011 0.00002 0.00014 0.00004 0.00004 0.00017 0.00007 0.00020 -0.00014 -0.00004 -0.00009 0.00001 0.00004 -0.00009 -0.00001 -0.00015 -0.00048 -0.00046 -0.00052 -0.00049 -0.00057 -0.00054 2.66335 2.77394 2.68196 2.80565 2.66647 2.80119 2.65636 2.79943 2.39189 2.59543 1.92507 1.92870 2.69532 2.68417 2.65822 2.67615 2.67091 2.66845 2.06434 2.06434 2.90011 2.09269 2.09258 2.08851 2.08908 2.08055 2.08568 2.09120 2.07974 2.09188 2.08291 2.07967 2.05808 1.96959 2.01877 2.04245 2.08183 2.08439 2.11697 2.10919 2.10086 2.07295 2.12035 2.04967 2.11020 2.14846 2.02639 2.10543 2.01329 2.15834 2.11137 2.08249 2.09015 2.11054 2.08255 2.05124 2.14931 1.91344 1.93462 1.93590 1.89133 1.88996 1.89747 1.92407 1.92147 1.84432 1.92408 1.92615 1.92237 1.93648 1.91828 1.83535 1.92146 1.93313 1.91753 1.91699 1.93620 1.83144 1.92414 1.91724 1.93590 2.17963 2.09209 2.01146 3.13893 -0.02337 -3.12926 -1.04203 1.06761 -1.32102 1.79952 1.05435 -1.07215 3.13562 -1.06166 2.16194 1.01387 -1.11542 3.10477 0.94807 -2.27512 1.12714 -1.00446 -3.09619 -0.00030 3.13906 3.14064 -0.00318 0.01397 3.07073 -3.10690 -0.05014 -0.02361 -3.08004 3.09736 0.04093 3.07686 -0.06231 0.01677 -3.12240 -3.06098 0.06718 0.00117 3.12933 -3.13489 0.00425 0.02680 -3.11724 3.12770 0.00033 -0.03571 3.12011 -3.12412 0.01959 1.04550 -2.09398 -1.00984 2.13387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.008139 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.307318e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 10 13 7 14 8 15 9 16 17 17 31 32 8 9 11 12 11 12 18 19 17 20 21 22 23 24 25 26 27 28 29 30 1.4094 1.4679 1.4193 1.4847 1.4109 1.4823 1.4057 1.4814 1.2658 1.3734 1.0187 1.0206 1.4263 1.4204 1.4067 1.4162 1.4134 1.4121 1.0924 1.0924 1.5346 1.1074 1.1074 1.1052 1.1055 1.101 1.1037 1.1066 1.1005 1.107 1.1022 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 7 8 9 17 17 31 2 2 8 3 3 7 4 4 7 1 1 11 8 8 10 9 9 10 1 1 1 17 17 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 5 5 6 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 14 15 16 31 32 32 8 9 9 7 11 11 7 12 12 11 12 12 10 18 18 10 19 19 17 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 13 13 117.9211 112.8364 115.6877 117.0141 119.2782 119.4328 121.289 120.8433 120.3695 118.7762 121.5072 117.4276 120.8952 123.0879 116.1084 120.6368 115.3512 123.6642 120.9739 119.3239 119.7547 120.9212 119.3151 117.5297 123.1503 109.6303 110.8434 110.9258 108.3683 108.2823 108.7148 110.2392 110.0945 105.6728 110.2402 110.36 110.1443 110.9523 109.9058 105.153 110.0949 110.7644 109.8666 109.8346 110.9342 104.9345 110.2468 109.8499 110.9189 124.8811 119.8728 115.246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 13 13 10 10 10 14 14 7 7 7 15 15 8 8 8 16 16 9 9 9 31 31 32 32 2 2 9 9 2 2 8 8 3 3 7 7 4 4 7 7 1 1 12 12 1 1 11 11 1 1 20 20 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 10 10 13 13 13 7 7 14 14 14 8 8 15 15 15 9 9 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 11 12 17 20 21 8 9 22 23 24 7 11 25 26 27 7 12 28 29 30 5 13 5 13 3 11 3 11 4 12 4 12 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 5 6 5 6 5 179.874 -1.3094 -179.334 -59.7435 61.1305 -75.9026 102.8727 60.4477 -61.3897 179.6951 -60.7521 123.9466 58.0469 -63.9541 177.8487 54.3741 -130.302 64.5886 -57.5436 -177.3901 -0.0226 179.8512 179.9306 -0.1956 0.7867 175.9262 -178.0077 -2.8682 -1.3338 -176.4532 177.4665 2.3472 176.2844 -3.571 0.9527 -178.9026 -175.3836 3.8394 0.0633 179.2863 -179.6076 0.246 1.5411 -178.6053 179.2016 0.0245 -2.0457 178.7772 -178.971 1.1484 59.9323 -119.9484 -57.8268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,16,14,11,12,13,10,8,9,17,7,6,5,3,4,2,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:32OOOOO1NC3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1;s8s10;s9s10;s1;s2;s3;s4;s5s6s13;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514287 0.000000 4.767418 2.769875 0.000000 4.767397 2.769979 4.789512 0.000000 2.686786 8.005473 6.879665 7.219912 0.000000 3.628689 8.538384 8.112941 7.058427 2.301266 0.000000 4.150820 1.363466 2.394926 2.394925 6.660865 7.243929 0.000000 3.658554 2.388833 1.362302 3.664328 5.997163 6.996839 1.394886 0.000000 3.658580 2.388763 3.664198 1.362363 6.195660 6.394237 1.394743 2.415878 0.000000 1.361081 4.153206 3.655003 3.655034 3.950043 4.717991 2.789740 2.415956 2.415992 0.000000 2.386751 3.660858 2.380713 4.152025 4.645793 5.817869 2.416041 1.394903 2.789712 1.394833 0.000000 2.386771 3.660827 4.151968 2.380672 4.899386 5.077232 2.415971 2.789715 1.394922 1.394881 2.415983 0.000000 1.426748 6.293152 5.948619 4.984716 2.417086 2.400914 4.965408 4.750086 4.153040 2.378180 3.614321 2.783458 0.000000 6.291085 1.425733 3.392172 3.392305 8.897176 9.494017 2.378270 3.225876 3.225883 4.965646 4.461798 4.461762 7.157442 0.000000 5.485185 3.394758 1.426244 5.511769 7.269982 8.493202 3.233488 2.378187 4.466847 4.455617 3.217811 4.965124 6.541028 4.263310 0.000000 5.485323 3.394729 5.511750 1.426154 7.667062 7.236672 3.233449 4.467022 2.378187 4.455772 4.965239 3.217923 5.455737 4.263248 5.918235 0.000000 2.399523 7.614193 6.920638 6.456474 1.227556 1.377788 6.277364 5.862458 5.588986 3.604707 4.600249 4.246269 1.510403 8.528819 7.362630 6.821948 0.000000 2.628380 4.541276 2.620320 5.239255 4.386226 5.941848 3.401871 2.155939 3.876951 2.154212 1.087240 3.400762 3.954524 5.275696 3.292181 6.022797 4.630293 0.000000 2.661885 4.520286 5.237812 2.585659 4.894864 4.620429 3.387185 3.875535 2.133960 2.174256 3.412770 1.086513 2.529808 5.246835 6.027166 3.269382 4.027592 4.315143 0.000000 2.067579 6.616974 6.547853 4.973965 3.106433 2.663342 5.324989 5.285231 4.334411 2.893814 4.235906 2.965769 1.095727 7.332721 7.290360 5.544713 2.133840 4.670898 2.388951 0.000000 2.100423 5.964020 5.900465 4.537122 3.086642 2.619400 4.712362 4.675070 3.831246 2.539631 3.738661 2.607666 1.097939 6.971151 6.334410 4.747999 2.105088 4.232253 2.314378 1.801930 0.000000 6.240201 2.080859 2.960977 4.166575 8.808915 9.651183 2.688421 3.072357 3.711271 4.974366 4.265967 4.746812 7.276078 1.094607 4.004624 5.162689 8.577318 4.913798 5.618597 7.481590 7.230045 0.000000 6.240122 2.080859 4.166441 2.961034 8.910260 9.335513 2.688349 3.711216 3.072338 4.974301 4.746797 4.265844 6.999499 1.094666 5.162738 4.004489 8.440591 5.643986 4.878126 7.012905 6.851474 1.793970 0.000000 7.325712 2.050344 4.084928 4.084948 9.902887 10.457845 3.282385 4.126943 4.126876 5.983684 5.435764 5.435690 8.155294 1.093304 4.716528 4.716326 9.523940 6.216977 6.187371 8.347076 7.895462 1.777034 1.777034 0.000000 5.869254 2.965507 2.081391 5.118686 7.727663 8.693436 3.078762 2.685064 4.270758 4.739538 3.701581 4.973209 6.765058 4.008411 1.094548 5.312290 7.672613 4.019876 5.983446 7.491739 6.392699 4.016710 4.932039 4.307791 0.000000 5.087339 4.170644 2.079748 5.894140 6.542708 7.857753 3.719425 2.690338 4.751743 4.258332 3.063881 4.972920 6.095309 5.163150 1.094594 6.227537 6.732330 2.910278 5.992931 6.954563 5.896333 4.927960 5.973018 5.702208 1.794226 0.000000 6.417614 4.084850 2.051034 6.444209 8.121696 9.477921 4.133405 3.282138 5.440289 5.430064 4.119803 5.983180 7.540275 4.713581 1.093365 6.878338 8.309522 4.034884 7.057595 8.285575 7.387422 4.300648 5.698633 5.017951 1.777286 1.777496 0.000000 5.087110 4.169967 5.893253 2.079707 7.011805 6.366595 3.718708 4.751125 2.689928 4.257999 4.972307 3.063732 4.814522 5.162728 6.226416 1.094616 6.090244 5.979460 2.899194 4.932001 3.987312 5.972572 4.927737 5.701651 5.674702 6.349372 7.254532 0.000000 5.870396 2.965323 5.119146 2.081323 8.019517 7.768276 3.079108 4.271562 2.685496 4.740598 4.974164 3.702471 5.977829 4.007848 5.312895 1.094586 7.278038 5.982815 4.003504 6.233155 5.226401 4.931662 4.015975 4.306869 4.566490 5.676721 6.224430 1.794286 0.000000 6.417270 4.085671 6.444723 2.051020 8.588357 7.987010 4.133808 5.440795 3.282214 5.429944 5.983329 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13220 0.85947 0.93815 0.89050 1.00088 1.19975 1.27713 0.16048 0.33197 0.43236 1.13213 0.85962 0.92812 0.88671 0.99358 1.37643 1.12303 0.16211 0.45788 0.34157 1.13214 0.85961 0.92959 0.88734 1.26853 1.14534 1.07761 0.40102 0.29530 0.27808 1.13214 0.85962 0.92928 0.88719 1.34011 1.06268 1.08933 0.45198 0.22912 0.29337 1.13249 0.85921 0.97679 0.83611 1.27976 1.06096 1.05459 0.42138 0.20471 0.37174 1.15911 0.83132 0.82576 0.71413 1.00477 0.98099 1.16683 0.24474 0.18193 0.50634 1.17426 0.81385 0.76284 0.30297 0.78831 0.95218 0.86490 0.02487 0.12584 0.21250 1.17433 0.81387 0.76915 0.28058 0.89764 0.84429 0.83854 -0.09478 -0.06790 0.20050 1.17432 0.81382 0.76639 0.30067 0.93647 0.80442 0.84015 -0.07067 -0.06002 0.18793 1.17435 0.81398 0.77570 0.25233 0.78611 0.96917 0.82353 -0.05378 -0.16780 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27.9137 9.0846 -4062.0904 -1455.0125 -374.6849 422.8718 -278.9423 27.2864 -13.3544 14.1016 3.1949 -1061.3820 -838.3767 -301.2474 -9.7603 52.5484 -0.2128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,16,14,11,12,13,10,8,9,17,7,6,5,3,4,2,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:32OOOOO1NC3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1;s8s10;s9s10;s1;s2;s3;s4;s5s6s13;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.655466 0.000000 4.790869 2.891416 0.000000 4.880236 2.905879 4.956457 0.000000 3.635477 8.955473 8.425690 7.306584 0.000000 2.617444 8.252483 7.019000 7.364442 2.340254 0.000000 4.238190 1.419335 2.475546 2.484662 7.571300 6.839277 0.000000 3.683972 2.474795 1.410906 3.762188 7.273757 6.130482 1.426296 0.000000 3.759048 2.463820 3.754715 1.405725 6.668062 6.346264 1.420368 2.449944 0.000000 1.409384 4.249314 3.704403 3.693175 4.860651 4.022857 2.831352 2.433905 2.440830 0.000000 2.385326 3.761602 2.407893 4.235600 6.019596 4.736436 2.464468 1.406713 2.833268 1.413371 0.000000 2.487318 3.760342 4.238495 2.394507 5.257212 5.002475 2.464342 2.829263 1.416151 1.412086 2.458836 0.000000 1.467869 6.533650 6.123224 5.098326 2.427400 2.457510 5.144598 4.898033 4.297558 2.465452 3.731887 2.882186 0.000000 6.323306 1.484725 3.255075 3.718717 9.611522 8.843493 2.419633 3.160881 3.388990 4.975188 4.405092 4.581305 7.225715 0.000000 5.862945 3.035604 1.482332 5.445716 9.462824 8.095665 3.083717 2.449712 4.414745 4.742299 3.536080 5.104079 7.152041 3.647256 0.000000 6.018940 2.979598 5.432052 1.481430 8.456902 8.517490 3.077946 4.432755 2.462208 4.792248 5.143128 3.581883 6.276631 4.008051 5.527503 0.000000 2.454246 7.972737 7.229395 6.631214 1.265756 1.373433 6.565040 6.134399 5.810021 3.771933 4.832041 4.399329 1.534642 8.619440 8.286033 7.798727 0.000000 2.600037 4.638636 2.617356 5.327841 6.119123 4.462213 3.450707 2.167366 3.925641 2.185803 1.092404 3.451152 4.064522 5.168937 3.746360 6.211262 4.868053 0.000000 2.802646 4.613126 5.330455 2.557671 4.751678 4.993047 3.434364 3.920900 2.151485 2.207799 3.465755 1.092397 2.603782 5.410637 6.163633 3.760140 4.118929 4.379316 0.000000 2.130201 6.486510 6.377095 4.814050 2.733828 3.170042 5.165871 5.108189 4.196225 2.771795 4.087193 2.852181 1.107404 7.021337 7.495038 6.122870 2.156979 4.551220 2.386683 0.000000 2.131188 6.540647 6.412990 4.861199 2.719131 3.183455 5.195516 5.123686 4.213258 2.782806 4.096067 2.855225 1.107356 7.412411 7.263516 5.871163 2.155820 4.553898 2.373441 1.799864 0.000000 6.192022 2.135693 2.642375 4.490917 9.607654 8.597032 2.700849 2.913319 3.862314 4.927147 4.115149 4.844798 7.247848 1.105198 3.230422 4.929970 8.539021 4.687459 5.777273 7.102756 7.561648 0.000000 6.213101 2.134090 3.963700 3.374750 9.268864 8.691190 2.705992 3.584066 3.259675 4.922393 4.611115 4.373476 6.954427 1.105486 4.594595 3.920929 8.357479 5.444458 5.059638 6.588867 7.184874 1.813540 0.000000 7.381956 2.073587 4.012726 4.370929 10.661464 9.920769 3.324286 4.105304 4.264844 6.013852 5.418305 5.549908 8.268230 1.100985 4.070578 4.340209 9.683048 6.157022 6.335115 8.063265 8.395429 1.811167 1.809029 0.000000 6.296788 2.331254 2.141364 4.942460 9.843683 8.691644 2.820638 2.735848 4.144517 5.039140 4.026115 5.095165 7.465610 3.059351 1.103671 4.807293 8.724360 4.478438 6.098388 7.715843 7.482968 2.934370 4.077130 3.293437 0.000000 5.693082 3.676520 2.130475 5.703338 9.191879 7.803145 3.482037 2.764373 4.626709 4.693570 3.554673 5.140918 6.965330 4.553648 1.106618 5.718769 8.026535 3.670710 6.157265 7.456206 6.976163 4.240838 5.443840 5.005242 1.811613 0.000000 6.686740 3.852003 2.064309 6.440264 10.305274 8.788273 4.048549 3.334131 5.423365 5.640987 4.338548 6.099936 8.037374 4.148278 1.100542 6.518389 9.095926 4.353702 7.175886 8.376547 8.225694 3.536666 5.144302 4.429181 1.813981 1.806528 0.000000 5.918866 3.560422 5.660371 2.129051 8.225912 8.325503 3.448761 4.629854 2.785881 4.789897 5.200491 3.647606 6.125466 4.804429 5.627968 1.106965 7.598383 6.224187 3.758445 6.134139 5.559051 5.630036 4.850967 5.162082 4.977404 5.603230 6.671845 0.000000 6.433199 2.256866 4.940019 2.139253 9.191473 9.011478 2.823804 4.181169 2.750154 5.100893 5.151612 4.076167 6.904694 3.290751 4.860299 1.102236 8.426569 6.173059 4.493362 6.795283 6.591377 4.250204 3.429083 3.447882 4.009996 5.165271 5.775548 1.812399 0.000000 6.824516 3.838426 6.438553 2.060605 8.971780 9.254272 4.054664 5.443169 3.337169 5.662231 6.123021 4.354319 6.916009 4.631771 6.552997 1.100516 8.427606 7.205914 4.325603 6.637569 6.482363 5.638757 4.373179 4.835732 5.778488 6.791276 7.509261 1.806607 1.814462 0.000000 3.630497 9.248427 7.896433 8.375035 2.599803 1.018704 7.838376 7.079335 7.364928 5.031694 5.676058 6.019027 3.400667 9.816725 8.965313 9.526147 2.071848 5.300298 5.976240 4.044076 4.055877 9.529517 9.665002 10.897120 9.610806 8.641994 9.609134 9.313186 10.026950 10.253745 0.000000 2.138901 7.577932 6.119228 7.017656 3.235455 1.020625 6.183476 5.334996 5.873834 3.452906 3.928552 4.625833 2.578288 8.145177 7.202675 8.144397 2.075006 3.524596 4.836691 3.335402 3.356011 7.821734 8.077948 9.216116 7.858267 6.925657 7.846826 7.985384 8.529039 8.957166 1.777469 0.000000 0.7906754 0.2208232 0.1815040 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7699 LenP2D= 24978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -857.601714988806 -857.540735133133 0.060979855673 -857.788837382815 -0.248102249683 -857.702179549119 0.086657833696 -857.860671255803 -0.158491706684 -857.894248286086 -0.033577030283 -857.894668104785 -0.000419818700 -857.894800730903 -0.000132626118 -857.894809487568 -0.000008756665 -857.894799391220 0.000010096348 -857.894798995269 0.000000395951 -857.894799804747 -0.000000809478 -857.894799831678 -0.000000026931 -857.894799863006 -0.000000031328 -857.894799867308 -0.000000004301 -857.894799867526 -0.000000000218 -857.894799867499 0.000000000027 -857.894799867 17 8.553317003978e+02 -4.479852235049e+03 1.531207915705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62298585e-01 -1.92363543e+00 1.23192548e+00 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023261716 0.023965656 -0.004488646 0.021672229 -0.004025140 0.035390544 0.020996169 0.020394017 -0.024301809 0.015466089 -0.025436071 -0.026117295 -0.012581088 0.041317902 -0.001853502 -0.007101678 -0.011346219 0.004866562 0.001833556 -0.002200249 -0.005896192 -0.022232240 -0.004623739 -0.001598282 -0.016319591 0.012719681 0.001659437 0.015345459 -0.010374466 0.001942590 -0.009598476 0.013918640 -0.002021405 0.000302007 -0.012933481 0.001145118 0.000713878 -0.006146037 -0.001996079 0.010275072 -0.000760933 -0.014866590 0.004106478 0.005115672 0.014928966 0.003228666 -0.006300393 0.013852646 -0.000669304 -0.018541293 -0.000722261 -0.001892821 0.004180464 -0.000061960 -0.002184615 -0.004394895 -0.000964038 -0.000854612 -0.009999062 -0.003553886 0.006631562 -0.005744180 0.003634218 -0.000479174 0.006826527 -0.005815373 -0.002186912 -0.006144164 -0.006267222 0.004182231 -0.000666325 0.004373593 0.002718153 -0.005632833 0.006643929 -0.007861881 0.002274822 0.005678454 0.003223301 0.003776631 -0.003068535 -0.008527094 -0.000523448 0.006037022 0.003790069 0.004210104 0.006959476 0.002251354 -0.004339307 -0.003229394 -0.002920542 0.005415404 -0.000117155 0.001935470 -0.003983287 -0.000172930 0.041317902 0.011146988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.935160335496 -857.935177160657 -0.000016825161 -857.935176742995 0.000000417663 -857.935177307917 -0.000000564923 -857.935177313499 -0.000000005582 -857.935177323968 -0.000000010469 -857.935177324530 -0.000000000561 -857.935177324578 -0.000000000048 -857.935177324560 0.000000000018 -857.935177325 9 8.540055016734e+02 -4.433449142575e+03 1.508700537102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808477 -18.788431 -18.786497 -18.785376 -18.736102 -14.023357 -10.011350 -9.978159 -9.972521 -9.970719 -9.970190 -9.961072 -9.945818 -9.942773 -9.939337 -9.911374 -9.908241 -0.985237 -0.972883 -0.958413 -0.947011 -0.945549 -0.832453 -0.782037 -0.704818 -0.694171 -0.665239 -0.643798 -0.624689 -0.614111 -0.555353 -0.544468 -0.537131 -0.501989 -0.491216 -0.470824 -0.461650 -0.442321 -0.441537 -0.435427 -0.419925 -0.413511 -0.404599 -0.400835 -0.392031 -0.388751 -0.378321 -0.376119 -0.359583 -0.356742 -0.347171 -0.334667 -0.314961 -0.308736 -0.306877 -0.301719 -0.269346 -0.257525 -0.235758 -0.229223 -0.225273 -0.208194 -0.203814 -0.193168 -0.040757 -0.035821 -0.022666 0.016998 0.034982 0.049410 0.056168 0.074607 0.082058 0.096946 0.098016 0.108849 0.112338 0.116639 0.130737 0.138352 0.148661 0.151670 0.160604 0.162074 0.169137 0.174056 0.179074 0.183111 0.184249 0.187541 0.199930 0.206936 0.215830 0.226117 0.226866 0.231738 0.245126 0.253585 0.259128 0.267876 0.275515 0.276185 0.290419 0.295021 0.302299 0.309445 0.312055 0.318774 0.334350 0.335400 0.350846 0.360972 0.362855 0.377395 0.387995 0.395714 0.412912 0.421561 0.428778 0.435271 0.452936 0.460660 0.471516 0.479968 0.482821 0.490433 0.495888 0.527549 0.547262 0.559293 0.573278 0.588936 0.593861 0.619493 0.630414 0.638425 0.718468 0.735346 0.754450 0.775608 0.789271 0.805350 0.815212 0.824420 0.836730 0.846299 0.858723 0.869280 0.876358 0.888345 0.901913 0.904381 0.919239 0.937570 0.954105 0.962419 0.979066 0.997841 1.027788 1.055701 1.066380 1.075133 1.089500 1.098051 1.111526 1.116291 1.123536 1.142041 1.152557 1.153089 1.165359 1.172134 1.185722 1.199456 1.243398 1.270016 1.360295 1.423992 1.661868 1.695276 1.725999 1.770968 1.824960 22.262027 22.419627 22.513462 22.524295 22.530180 22.536144 22.563198 22.577845 22.656278 22.691277 22.779519 31.439479 41.520899 41.541395 41.549970 41.569980 41.577389 29.116183 29.117743 29.117463 29.117324 29.117879 22.045754 15.957831 15.956973 15.955771 15.955919 15.957202 15.954998 15.958508 15.958523 15.958463 15.953083 15.953009 2.497969 2.409505 2.537734 2.531528 2.651035 2.143029 1.658030 1.744402 1.733247 1.723647 1.645549 1.639700 1.722299 1.719019 1.804229 1.623151 1.430945 1.637672 1.544517 1.672795 1.143523 1.656787 1.655079 1.235087 1.585024 1.266226 1.228796 1.494959 1.316365 1.243590 1.324518 1.333219 1.445919 2.298300 1.405435 1.986783 1.678093 1.962482 1.864448 2.081640 2.137661 2.055554 2.130411 2.133737 2.367874 1.852492 1.896121 1.642958 1.819877 2.128506 2.080715 2.126062 1.919327 1.975794 1.682093 1.745600 1.304896 1.433376 1.476700 1.294262 1.225383 1.389378 1.648417 1.225126 1.235327 1.787094 1.610633 1.552783 1.418389 1.157966 1.709063 1.816916 1.515020 1.910722 2.112351 1.615980 1.768800 1.510372 1.585910 1.435091 1.264802 1.564900 1.495455 1.611291 1.653666 1.683735 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13229 0.85942 0.93793 0.91023 0.99160 1.13295 1.31619 0.22396 0.33994 0.47584 1.13233 0.85943 0.93740 0.92583 0.99804 1.36871 1.05945 0.24363 0.47815 0.30994 1.13233 0.85941 0.94121 0.91453 1.17437 1.11562 1.13554 0.32880 0.31930 0.38187 1.13233 0.85941 0.94231 0.90757 1.18866 1.07956 1.15932 0.33733 0.31598 0.36856 1.13253 0.85919 0.97397 0.85841 1.16371 1.16054 1.05085 0.32161 0.35299 0.38653 1.15913 0.83130 0.82960 0.71288 1.00605 0.98002 1.15714 0.22044 0.18864 0.51661 1.17432 0.81396 0.75345 0.35749 0.75317 0.92561 0.88680 -0.00545 0.08813 0.23135 1.17443 0.81391 0.76718 0.33824 0.90525 0.81059 0.81917 -0.13151 -0.01857 0.20321 1.17443 0.81385 0.76503 0.36745 0.92149 0.78946 0.82152 -0.10188 -0.02548 0.20098 1.17445 0.81402 0.77524 0.29131 0.75225 0.95770 0.82372 -0.06971 -0.17629 0.18622 1.17427 0.81406 0.74159 0.57954 0.90297 0.92536 0.82612 0.18140 0.17750 0.25461 1.17425 0.81407 0.74020 0.57190 0.90484 0.92097 0.83509 0.12083 0.16285 0.27745 1.17438 0.81413 0.75132 0.62713 0.82309 0.80437 0.97797 0.05831 0.11424 0.19774 1.17439 0.81429 0.74708 0.69605 0.92166 0.97678 0.72344 0.18365 0.19997 0.08574 1.17438 0.81431 0.74717 0.69632 0.85738 0.94731 0.82142 0.15017 0.18412 0.13449 1.17438 0.81431 0.74803 0.69489 0.84288 0.97793 0.80557 0.13953 0.20511 0.12208 1.17457 0.81408 0.79340 0.23929 0.89604 0.84229 0.73441 0.12365 0.06182 0.16411 0.50781 0.22318 0.51028 0.21405 0.50806 0.24238 0.50836 0.24502 0.51057 0.24093 0.51211 0.25329 0.51425 0.25850 0.50849 0.23374 0.51277 0.26629 0.51400 0.25639 0.51282 0.27109 0.50747 0.22855 0.51400 0.25592 0.48803 0.17583 0.48128 0.15757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.320354 -0.312912 -0.302977 -0.291034 -0.260323 -0.601802 0.021181 0.318108 0.273129 0.471097 -0.577427 -0.522469 -0.342693 -0.523060 -0.527062 -0.524699 0.156331 0.269015 0.275665 0.249555 0.246620 0.248505 0.234597 0.227244 0.257767 0.220934 0.229611 0.216089 0.263986 0.230084 0.336134 0.361157 0.00000 1.58686098e+00 1.02660391e+00 2.41737276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0334 2.6094 0.6144 4.8430 -105.7910 -98.8750 -97.1404 -17.0880 3.9605 -0.7271 -5.1888 1.7271 3.4617 -17.0880 3.9605 -0.7271 216.5421 91.4749 -37.2921 39.0309 141.7168 -42.1988 25.4913 13.6326 3.1784 3.4191 -6079.3883 -1503.1191 -369.3761 -905.1545 10.3887 -211.5042 115.1551 -79.6307 117.0490 -1172.3648 -948.3738 -294.0946 21.2388 40.0234 -69.3775 0 -857.9351773 3.982E-9 1.464E-5 -3.8577742,1.2840644,2.5737097,-12.704517,2.9445141,-0.5405948 C01 [X(C11H15N1O5)] 1.586861 1.0266039 0.2417373 @ 0.000018535 0.000017586 0.000018898 -0.000028009 0.000026476 -0.000008265 0.000049598 0.000009638 -0.000035402 0.000009625 0.000002677 0.000014455 0.000011998 -0.000004286 -0.000001782 -0.000014382 0.000004282 -0.000001125 0.000055370 -0.000010158 -0.000004057 -0.000049420 -0.000027673 0.000017244 -0.000013164 -0.000007250 0.000000529 -0.000002577 -0.000010682 -0.000008811 0.000006449 0.000011876 -0.000002162 0.000007675 0.000000106 -0.000000865 -0.000004398 -0.000037771 0.000009158 -0.000020506 0.000001555 0.000038684 -0.000020166 -0.000007999 -0.000013169 -0.000011860 0.000002348 -0.000016465 -0.000015294 0.000010796 -0.000009092 0.000001003 -0.000000433 -0.000004533 -0.000003472 0.000000891 0.000007369 -0.000001607 -0.000003366 0.000001248 0.000004574 0.000009889 -0.000003216 0.000004077 0.000008352 -0.000001464 -0.000001723 -0.000008970 0.000003782 0.000000840 0.000004869 -0.000003596 0.000004401 0.000000024 -0.000005674 -0.000001412 0.000004364 -0.000003517 0.000003843 0.000003890 -0.000004489 0.000002070 0.000009411 0.000008633 0.000001949 0.000005190 0.000007558 0.000001413 0.000002902 0.000008601 -0.000000111 -0.000006630 -0.000001232 0.000004681 -0.000011904 -0.000007244 226.12139999999988 AuxInfo=1/0/N:15,16,14,11,12,13,10,8,9,17,7,6,5,3,4,2,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:32OOOOO1NC3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1;s8s10;s9s10;s1;s2;s3;s4;s5s6s13;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000032607 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:15,16,14,11,12,13,10,8,9,17,7,6,5,3,4,2,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:32OOOOO1NC3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1;s8s10;s9s10;s1;s2;s3;s4;s5s6s13;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26962.inp" -scrdir="/scratch/" chk=000032607-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032607 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000052 0.067713 0.019765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.617638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.8079903856 200 468 200 64 64 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,16,14,11,12,13,10,8,9,17,7,6,5,3,4,2,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:32OOOOO1NC3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1;s8s10;s9s10;s1;s2;s3;s4;s5s6s13;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.655466 0.000000 4.790868 2.891416 0.000000 4.880234 2.905879 4.956456 0.000000 3.635477 8.955474 8.425689 7.306584 0.000000 2.617444 8.252483 7.018999 7.364441 2.340254 0.000000 4.238190 1.419335 2.475546 2.484662 7.571300 6.839277 0.000000 3.683972 2.474795 1.410906 3.762187 7.273757 6.130481 1.426296 0.000000 3.759047 2.463821 3.754715 1.405725 6.668062 6.346263 1.420368 2.449944 0.000000 1.409384 4.249315 3.704402 3.693175 4.860651 4.022856 2.831352 2.433904 2.440830 0.000000 2.385326 3.761602 2.407892 4.235599 6.019596 4.736436 2.464468 1.406712 2.833268 1.413371 0.000000 2.487318 3.760342 4.238494 2.394506 5.257212 5.002474 2.464341 2.829262 1.416150 1.412086 2.458836 0.000000 1.467869 6.533650 6.123223 5.098325 2.427400 2.457510 5.144598 4.898033 4.297557 2.465452 3.731887 2.882186 0.000000 6.323305 1.484724 3.255075 3.718717 9.611522 8.843493 2.419633 3.160881 3.388991 4.975188 4.405092 4.581304 7.225714 0.000000 5.862944 3.035604 1.482331 5.445716 9.462824 8.095665 3.083717 2.449713 4.414745 4.742298 3.536079 5.104078 7.152040 3.647256 0.000000 6.018940 2.979598 5.432052 1.481430 8.456902 8.517490 3.077945 4.432755 2.462208 4.792248 5.143127 3.581883 6.276631 4.008050 5.527503 0.000000 2.454247 7.972737 7.229395 6.631214 1.265756 1.373432 6.565040 6.134399 5.810021 3.771934 4.832042 4.399329 1.534642 8.619439 8.286033 7.798727 0.000000 2.600037 4.638636 2.617355 5.327840 6.119123 4.462213 3.450706 2.167366 3.925641 2.185802 1.092404 3.451152 4.064522 5.168937 3.746359 6.211262 4.868053 0.000000 2.802646 4.613127 5.330455 2.557671 4.751678 4.993046 3.434364 3.920900 2.151485 2.207800 3.465755 1.092398 2.603782 5.410637 6.163633 3.760140 4.118929 4.379316 0.000000 2.130201 6.486511 6.377095 4.814050 2.733828 3.170042 5.165871 5.108188 4.196225 2.771796 4.087194 2.852182 1.107404 7.021337 7.495038 6.122871 2.156979 4.551220 2.386683 0.000000 2.131188 6.540647 6.412989 4.861198 2.719132 3.183455 5.195516 5.123685 4.213257 2.782806 4.096068 2.855225 1.107356 7.412410 7.263515 5.871163 2.155820 4.553898 2.373440 1.799865 0.000000 6.192022 2.135693 2.642376 4.490918 9.607654 8.597031 2.700850 2.913319 3.862315 4.927147 4.115149 4.844797 7.247847 1.105198 3.230422 4.929969 8.539021 4.687458 5.777273 7.102756 7.561648 0.000000 6.213100 2.134090 3.963700 3.374751 9.268864 8.691190 2.705993 3.584066 3.259676 4.922393 4.611115 4.373476 6.954427 1.105486 4.594595 3.920930 8.357479 5.444458 5.059639 6.588868 7.184874 1.813540 0.000000 7.381955 2.073586 4.012726 4.370929 10.661464 9.920769 3.324286 4.105304 4.264844 6.013852 5.418304 5.549907 8.268230 1.100985 4.070577 4.340209 9.683048 6.157022 6.335115 8.063265 8.395428 1.811167 1.809029 0.000000 6.296788 2.331254 2.141363 4.942460 9.843683 8.691643 2.820638 2.735848 4.144518 5.039139 4.026114 5.095164 7.465610 3.059352 1.103671 4.807293 8.724360 4.478437 6.098388 7.715843 7.482968 2.934370 4.077130 3.293437 0.000000 5.693082 3.676520 2.130475 5.703338 9.191879 7.803144 3.482037 2.764373 4.626709 4.693569 3.554672 5.140917 6.965330 4.553648 1.106618 5.718769 8.026535 3.670710 6.157265 7.456205 6.976162 4.240838 5.443840 5.005241 1.811612 0.000000 6.686739 3.852003 2.064309 6.440264 10.305274 8.788272 4.048549 3.334131 5.423365 5.640986 4.338547 6.099936 8.037374 4.148278 1.100542 6.518389 9.095926 4.353701 7.175887 8.376547 8.225693 3.536666 5.144302 4.429181 1.813980 1.806529 0.000000 5.918866 3.560422 5.660370 2.129051 8.225912 8.325502 3.448760 4.629854 2.785881 4.789897 5.200490 3.647606 6.125465 4.804428 5.627967 1.106965 7.598383 6.224187 3.758446 6.134140 5.559051 5.630035 4.850967 5.162081 4.977404 5.603229 6.671844 0.000000 6.433198 2.256867 4.940018 2.139252 9.191473 9.011478 2.823804 4.181169 2.750154 5.100893 5.151611 4.076167 6.904693 3.290751 4.860300 1.102235 8.426569 6.173058 4.493362 6.795283 6.591376 4.250204 3.429083 3.447882 4.009997 5.165271 5.775548 1.812398 0.000000 6.824516 3.838426 6.438553 2.060605 8.971780 9.254271 4.054664 5.443169 3.337170 5.662231 6.123021 4.354320 6.916008 4.631771 6.552997 1.100517 8.427607 7.205914 4.325603 6.637570 6.482362 5.638757 4.373179 4.835733 5.778489 6.791276 7.509261 1.806607 1.814462 0.000000 3.630497 9.248427 7.896432 8.375034 2.599803 1.018704 7.838376 7.079334 7.364928 5.031693 5.676058 6.019027 3.400667 9.816725 8.965313 9.526146 2.071848 5.300298 5.976240 4.044075 4.055877 9.529516 9.665002 10.897119 9.610806 8.641994 9.609133 9.313185 10.026950 10.253745 0.000000 2.138902 7.577932 6.119227 7.017655 3.235456 1.020626 6.183476 5.334996 5.873834 3.452906 3.928552 4.625834 2.578288 8.145177 7.202674 8.144398 2.075007 3.524596 4.836691 3.335402 3.356012 7.821733 8.077948 9.216116 7.858267 6.925657 7.846825 7.985384 8.529039 8.957167 1.777469 0.000000 C11H15NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,16,14,11,12,13,10,8,9,17,7,6,5,3,4,2,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:32OOOOO1NC3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1;s8s10;s9s10;s1;s2;s3;s4;s5s6s13;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7906755 0.2208232 0.1815040 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= 8778 NPrTT= 44953 LenC2= 7699 LenP2D= 24978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -857.667635977010 -857.588588990260 0.079046986751 -857.827359270676 -0.238770280416 -857.728620763546 0.098738507130 -857.906336197785 -0.177715434239 -857.934116680202 -0.027780482417 -857.934910458031 -0.000793777830 -857.935087186387 -0.000176728356 -857.935105267656 -0.000018081269 -857.935107588463 -0.000002320806 -857.935212631654 -0.000105043191 -857.935212898018 -0.000000266365 -857.935212887451 0.000000010568 -857.935213054048 -0.000000166597 -857.935213074233 -0.000000020186 -857.935213074979 -0.000000000745 -857.935213075118 -0.000000000140 -857.935213075126 -0.000000000008 -857.935213075 18 8.540053816655e+02 -4.433449011866e+03 1.508700426740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216996. IVT= 141746 IEndB= 141746 NGot= 2818572288 MDV= 2616415493 LenX= 2616415493 LenY= 2616375052 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084761. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 3.09D+02 9.73D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 1.22D+02 1.88D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 5.65D-01 7.33D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 3.08D-04 2.27D-03. 69 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 3.29D-08 1.89D-05. 6 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 2.10D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 1.42D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.574 -3.354 160.047 1.017 0.011 85.170 322.657 -12.857 313.521 -0.053 -0.900 131.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1308S 2017-04-30T21:22:39.000+02:00 -18.80847 -18.78846 -18.78650 -18.78537 -18.73610 -14.02335 -10.01135 -9.97816 -9.97252 -9.97072 -9.97019 -9.96108 -9.94583 -9.94277 -9.93934 -9.91137 -9.90824 -0.98523 -0.97289 -0.95841 -0.94701 -0.94556 -0.83245 -0.78204 -0.70482 -0.69417 -0.66524 -0.64380 -0.62469 -0.61412 -0.55535 -0.54447 -0.53713 -0.50198 -0.49122 -0.47083 -0.46165 -0.44232 -0.44154 -0.43543 -0.41993 -0.41351 -0.40460 -0.40083 -0.39204 -0.38876 -0.37832 -0.37612 -0.35958 -0.35674 -0.34717 -0.33466 -0.31496 -0.30874 -0.30688 -0.30172 -0.26935 -0.25753 -0.23576 -0.22922 -0.22528 -0.20819 -0.20382 -0.19317 -0.04077 -0.03581 -0.02266 0.01698 0.03499 0.04941 0.05617 0.07461 0.08206 0.09694 0.09802 0.10886 0.11234 0.11662 0.13074 0.13835 0.14864 0.15167 0.16059 0.16206 0.16913 0.17405 0.17907 0.18311 0.18425 0.18753 0.19991 0.20694 0.21581 0.22611 0.22687 0.23171 0.24509 0.25361 0.25913 0.26787 0.27551 0.27615 0.29041 0.29504 0.30232 0.30945 0.31205 0.31879 0.33434 0.33543 0.35082 0.36098 0.36288 0.37741 0.38800 0.39569 0.41295 0.42157 0.42881 0.43531 0.45294 0.46066 0.47153 0.47996 0.48280 0.49041 0.49590 0.52763 0.54727 0.55928 0.57322 0.58893 0.59390 0.61950 0.63041 0.63838 0.71845 0.73534 0.75446 0.77558 0.78926 0.80536 0.81521 0.82441 0.83673 0.84631 0.85876 0.86926 0.87635 0.88835 0.90191 0.90438 0.91924 0.93756 0.95412 0.96243 0.97905 0.99784 1.02777 1.05570 1.06637 1.07514 1.08951 1.09806 1.11151 1.11630 1.12342 1.14203 1.15260 1.15310 1.16534 1.17214 1.18572 1.19947 1.24340 1.27002 1.36031 1.42399 1.66186 1.69529 1.72602 1.77094 1.82497 22.26202 22.41963 22.51345 22.52429 22.53017 22.53615 22.56321 22.57784 22.65627 22.69127 22.77952 31.43949 41.52090 41.54138 41.54996 41.56998 41.57739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.320378 -0.312799 -0.302935 -0.291028 -0.260315 -0.601825 0.021268 0.317895 0.273245 0.471157 -0.577601 -0.522597 -0.342661 -0.523256 -0.527036 -0.524695 0.156359 0.269094 0.275661 0.249559 0.246619 0.248545 0.234682 0.227277 0.257753 0.220938 0.229609 0.216070 0.264030 0.230082 0.336120 0.361163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N C C C C C C C C C C C -0.320378 -0.312799 -0.302935 -0.291028 -0.260315 0.095458 0.021268 0.317895 0.273245 0.471157 -0.308508 -0.246936 0.153517 0.187247 0.181264 0.185488 0.156359 0.00000 1.66254154e+00 -8.51962133e-01 -3.75024329e-01 2.02573717e+02 -3.35395343e+00 1.60047105e+02 1.01728648e+00 1.12055414e-02 8.51698734e+01 -0.0006 -0.0003 0.0004 2.7232 4.5775 11.6036 33.1396 36.1372 59.4207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7949 35.9584 59.1217 77.9050 79.5036 89.7230 95.4542 130.2332 139.0642 156.2783 165.9802 169.4976 201.4158 219.9016 224.1880 252.9157 267.2113 294.9552 328.4684 371.6179 423.5429 438.0224 496.3001 506.8912 518.8954 522.9641 585.5470 606.0271 631.0718 636.9506 654.5753 662.4264 729.1327 758.3688 840.3230 860.2147 870.3779 875.7597 895.6683 938.9287 974.3513 1002.0584 1018.8105 1040.0961 1073.6830 1111.4108 1112.8385 1115.4761 1116.9675 1148.8446 1155.4217 1159.8297 1174.3423 1201.3731 1203.3459 1301.8697 1340.0417 1354.8821 1371.4393 1402.8284 1418.3269 1437.4970 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