Gaussian 09 GINC-KIMIK2029 CBGUSER 000101122 EM64L-G09RevD.01 24-Jul-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 162.07919999999996 0 1 AuxInfo=1/0/N:6,8,7,10,9,12,11,5,3,4,1,2/CRV:6.3,7.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s1s2s9;s3s4s10;s6;s6;s7;s7;s8;s8;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4422.inp" -scrdir="/scratch/" chk=000101122.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 000101122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 24 11 12 25 12 9 22 23 7 8 13 14 9 15 16 10 17 18 11 19 12 20 21 1.3593 0.981 1.2243 1.3562 0.981 1.2239 1.4628 1.0192 1.0194 1.5354 1.5322 1.0963 1.0965 1.5366 1.0978 1.0979 1.5251 1.0976 1.0977 1.5188 1.0967 1.5074 1.0949 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 9 9 22 7 7 7 8 8 13 6 6 6 9 9 15 6 6 6 10 10 17 5 5 5 7 7 11 8 8 8 12 12 20 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 24 25 22 23 23 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 11 19 11 19 19 12 20 21 20 21 21 2 9 9 4 10 10 111.8549 111.9197 109.5817 109.6301 106.2128 113.0859 109.8255 109.4944 108.5113 108.8561 106.8709 114.9571 109.0411 108.3892 109.1939 108.8243 106.0636 113.4132 109.0771 108.7639 109.3853 109.6002 106.3569 111.898 108.6509 107.5819 112.1979 109.0808 107.2221 110.7691 110.1436 109.8549 108.552 108.2461 109.2296 122.6243 111.9853 125.3904 123.445 112.5657 123.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 24 24 25 25 22 22 22 23 23 23 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 7 7 19 19 8 8 20 20 21 21 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 9 4 10 7 11 19 7 11 19 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 5 11 19 5 11 19 5 11 19 12 20 21 12 20 21 12 20 21 1 2 1 2 1 2 3 4 3 4 3 4 0.1291 -179.9627 0.2229 179.6394 -56.553 179.0151 63.2457 -172.7533 62.8148 -52.9546 -177.9791 59.0483 -55.9891 -56.6101 -179.5827 65.38 60.4478 -62.5248 -177.5622 -178.7511 -56.5787 59.0285 59.1413 -178.6863 -63.0791 -56.8193 65.3531 -179.0397 -64.8243 57.6063 176.2599 58.0665 -179.5029 -60.8493 173.4213 -64.1481 54.5055 -176.7491 63.1477 -57.213 61.25 -58.8533 -179.214 -54.9946 -175.0978 64.5415 -175.4252 4.48 60.3207 -119.7741 -59.4233 120.4818 176.7924 -3.7947 -62.1584 117.2544 56.2948 -124.2924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4387 LenP2D= 14933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.60D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00285 0.00329 0.00369 0.00407 0.00585 0.00667 0.01458 0.02212 0.02267 0.03530 0.03580 0.03643 0.03709 0.04048 0.04633 0.04724 0.04817 0.04851 0.04871 0.05143 0.05740 0.06838 0.08203 0.08245 0.08352 0.09559 0.12117 0.12182 0.12265 0.13321 0.14492 0.15897 0.15983 0.16431 0.17245 0.18696 0.21708 0.22007 0.22077 0.22181 0.23515 0.24400 0.25163 0.25947 0.28188 0.29088 0.29207 0.29907 0.31557 0.32943 0.33790 0.33926 0.33936 0.33982 0.34046 0.34099 0.34133 0.34250 0.34613 0.35583 0.41733 0.44492 0.46562 0.51254 0.51567 0.52795 0.87628 0.93122 RFO step: Lambda=-5.43976576D-08. 1 2 0.00070154 0.00000034 0.00000070 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D55 D56 D57 D58 2.64207 1.88093 2.36553 2.65912 1.88205 2.36287 2.76703 1.92561 1.93252 2.91186 2.91681 2.09827 2.09327 2.95392 2.09390 2.09108 2.91090 2.09178 2.09261 2.88628 2.10919 2.86355 2.09453 2.09291 1.90523 1.90188 2.02624 2.00968 2.01561 1.96039 1.91202 1.88730 1.90972 1.92480 1.86719 1.97792 1.91037 1.93203 1.86425 1.89933 1.87611 1.95279 1.91726 1.92423 1.90773 1.90868 1.85028 1.96509 1.89309 1.96721 1.94070 1.85953 1.83438 1.97763 1.93463 1.94170 1.87983 1.88395 1.83961 2.13067 1.95229 2.20015 2.12199 1.93687 2.22432 -0.00306 3.12595 -0.00517 3.13308 -1.51215 2.61575 0.59207 2.33814 0.18285 -1.84082 2.98802 0.90924 -1.15567 -1.16907 3.03533 0.97042 0.86005 -1.21873 2.99954 3.12947 -1.03159 1.00127 1.00206 3.12418 -1.12614 -1.04723 1.07490 3.10776 -1.07193 1.05663 3.04626 1.03316 -3.12146 -1.13184 3.05374 -1.10088 0.88874 3.11575 0.99993 -1.04101 0.98814 -1.12767 3.11457 -1.03035 3.13702 1.09608 3.11399 -0.04079 0.94413 -2.21066 -1.06118 2.06723 3.08465 -0.06053 -1.05216 2.08584 0.92626 -2.21893 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00006 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00009 0.00001 -0.00004 -0.00009 -0.00003 -0.00007 -0.00003 0.00000 0.00005 -0.00003 0.00005 -0.00010 -0.00002 0.00003 0.00003 0.00001 0.00003 -0.00013 0.00004 0.00008 -0.00003 -0.00001 -0.00003 0.00014 0.00021 0.00017 0.00015 0.00002 -0.00001 0.00000 0.00000 -0.00008 0.00009 0.00005 -0.00002 -0.00004 0.00003 0.00002 -0.00006 0.00004 -0.00004 -0.00004 0.00006 0.00002 -0.00006 0.00010 -0.00017 -0.00009 0.00015 0.00001 0.00000 -0.00005 -0.00006 -0.00010 0.00006 0.00003 0.00015 0.00012 -0.00002 -0.00011 0.00006 -0.00003 -0.00002 0.00002 -0.00024 0.00005 0.00001 0.00068 0.00054 0.00071 -0.00006 -0.00020 -0.00003 -0.00028 -0.00035 -0.00024 -0.00028 -0.00035 -0.00024 -0.00019 -0.00025 -0.00015 -0.00011 -0.00002 -0.00014 -0.00010 -0.00002 -0.00013 -0.00016 -0.00007 -0.00019 0.00037 0.00033 0.00041 0.00040 0.00036 0.00044 0.00036 0.00032 0.00040 0.00014 0.00014 0.00007 0.00011 0.00012 0.00004 0.00013 0.00014 0.00006 -0.00024 -0.00050 -0.00034 -0.00061 -0.00043 -0.00069 0.00001 -0.00003 -0.00006 -0.00010 0.00015 0.00011 0.00018 0.00004 -0.00003 0.00001 0.00004 -0.00002 -0.00024 -0.00005 -0.00011 0.00001 -0.00002 0.00000 -0.00005 -0.00009 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00014 0.00003 0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00021 0.00033 0.00044 -0.00006 -0.00001 0.00012 0.00002 0.00002 -0.00009 0.00007 -0.00007 0.00003 -0.00008 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00005 -0.00002 0.00009 -0.00005 0.00000 0.00021 -0.00008 0.00004 -0.00012 0.00000 0.00007 0.00006 -0.00011 -0.00007 0.00004 -0.00011 -0.00007 0.00018 -0.00001 -0.00006 0.00007 0.00004 0.00012 -0.00006 0.00002 0.00035 0.00049 0.00052 -0.00110 -0.00097 -0.00094 0.00004 0.00015 0.00017 0.00002 0.00012 0.00014 -0.00003 0.00008 0.00010 0.00001 -0.00008 0.00003 0.00005 -0.00004 0.00007 0.00014 0.00005 0.00016 0.00054 0.00044 0.00028 0.00044 0.00034 0.00018 0.00042 0.00032 0.00016 0.00044 0.00053 0.00039 0.00050 0.00060 0.00046 0.00044 0.00053 0.00040 0.00008 0.00016 0.00019 0.00028 0.00026 0.00034 0.00004 0.00012 0.00004 0.00013 0.00001 0.00009 0.00021 0.00001 -0.00012 0.00002 0.00000 -0.00011 -0.00028 -0.00011 -0.00014 0.00001 0.00004 -0.00003 0.00000 -0.00019 0.00001 0.00002 0.00004 0.00000 -0.00002 0.00001 0.00008 0.00014 -0.00005 -0.00004 -0.00004 0.00014 0.00042 0.00049 0.00059 -0.00004 -0.00002 0.00012 0.00002 -0.00006 0.00000 0.00012 -0.00009 -0.00001 -0.00005 0.00007 -0.00006 0.00003 -0.00006 -0.00002 0.00001 0.00000 0.00003 0.00005 -0.00017 0.00012 0.00007 0.00005 -0.00012 -0.00006 0.00001 -0.00004 -0.00005 -0.00003 0.00019 0.00001 -0.00008 0.00006 0.00005 -0.00009 0.00004 0.00005 -0.00012 -0.00001 0.00002 0.00103 0.00103 0.00122 -0.00116 -0.00116 -0.00097 -0.00024 -0.00020 -0.00008 -0.00027 -0.00023 -0.00010 -0.00022 -0.00018 -0.00005 -0.00009 -0.00010 -0.00011 -0.00005 -0.00005 -0.00006 -0.00002 -0.00002 -0.00003 0.00090 0.00077 0.00068 0.00084 0.00070 0.00062 0.00078 0.00065 0.00056 0.00057 0.00067 0.00046 0.00062 0.00072 0.00050 0.00057 0.00067 0.00046 -0.00016 -0.00034 -0.00015 -0.00033 -0.00017 -0.00035 0.00005 0.00009 -0.00002 0.00002 0.00016 0.00020 2.64228 1.88094 2.36541 2.65914 1.88205 2.36276 2.76675 1.92550 1.93237 2.91187 2.91684 2.09824 2.09327 2.95373 2.09390 2.09110 2.91094 2.09178 2.09259 2.88629 2.10927 2.86369 2.09449 2.09287 1.90520 1.90203 2.02667 2.01018 2.01620 1.96035 1.91200 1.88742 1.90973 1.92473 1.86718 1.97804 1.91028 1.93202 1.86421 1.89940 1.87605 1.95282 1.91721 1.92421 1.90774 1.90869 1.85031 1.96514 1.89292 1.96733 1.94077 1.85958 1.83426 1.97757 1.93464 1.94166 1.87978 1.88392 1.83980 2.13068 1.95221 2.20022 2.12204 1.93678 2.22436 -0.00301 3.12583 -0.00519 3.13310 -1.51111 2.61679 0.59330 2.33698 0.18169 -1.84180 2.98777 0.90903 -1.15575 -1.16934 3.03511 0.97032 0.85983 -1.21891 2.99949 3.12937 -1.03169 1.00116 1.00201 3.12413 -1.12620 -1.04724 1.07488 3.10773 -1.07103 1.05740 3.04694 1.03400 -3.12075 -1.13122 3.05452 -1.10023 0.88930 3.11632 1.00061 -1.04055 0.98876 -1.12695 3.11508 -1.02978 3.13769 1.09654 3.11383 -0.04113 0.94398 -2.21099 -1.06134 2.06688 3.08470 -0.06044 -1.05218 2.08587 0.92642 -2.21872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.002706 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.349046e-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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 24 11 12 25 12 9 22 23 7 8 13 14 9 15 16 10 17 18 11 19 12 20 21 1.3981 0.9953 1.2518 1.4071 0.9959 1.2504 1.4642 1.019 1.0226 1.5409 1.5435 1.1104 1.1077 1.5631 1.108 1.1066 1.5404 1.1069 1.1074 1.5274 1.1161 1.5153 1.1084 1.1075 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 9 9 22 7 7 7 8 8 13 6 6 6 9 9 15 6 6 6 10 10 17 5 5 5 7 7 11 8 8 8 12 12 20 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 24 25 22 23 23 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 11 19 11 19 19 12 20 21 20 21 21 2 9 9 4 10 10 109.1617 108.9699 116.0953 115.1463 115.4859 112.3222 109.5509 108.1344 109.4187 110.2826 106.9819 113.3265 109.456 110.6971 106.8138 108.8236 107.4931 111.8864 109.8512 110.2501 109.3051 109.3595 106.0131 112.5912 108.4663 112.7126 111.1939 106.5432 105.1024 113.3098 110.8462 111.2511 107.7062 107.9424 105.4019 122.0784 111.8577 126.0595 121.5811 110.9747 127.4439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 24 24 25 25 22 22 22 23 23 23 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 5 5 7 7 19 19 8 8 20 20 21 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 12 12 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 9 4 10 7 11 19 7 11 19 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 5 11 19 5 11 19 5 11 19 12 20 21 12 20 21 12 20 21 1 2 1 2 1 2 3 4 3 4 3 -0.1755 179.1035 -0.2963 179.5121 -86.6397 149.8715 33.9234 133.9655 10.4768 -105.4714 171.2008 52.0955 -66.2152 -66.983 173.9117 55.6011 49.277 -69.8283 171.8611 179.3053 -59.1059 57.3685 57.4138 179.0026 -64.523 -60.0016 61.5871 178.0616 -61.4171 60.5406 174.5376 59.1958 -178.8464 -64.8494 174.9664 -63.0758 50.9211 178.5192 57.2919 -59.6455 56.6165 -64.6108 178.4519 -59.0346 179.7382 62.8008 178.4186 -2.337 54.0944 -126.6612 -60.8009 118.4435 176.7376 -3.4681 -60.2844 119.5099 53.0706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.07919999999996 AuxInfo=1/0/N:6,8,7,10,9,12,11,5,3,4,1,2/CRV:6.3,7.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s1s2s9;s3s4s10;s6;s6;s7;s7;s8;s8;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267339 0.000000 7.884467 8.103219 0.000000 7.128150 7.825540 2.273098 0.000000 3.635899 2.724973 7.863511 7.222022 0.000000 3.557311 3.676587 4.933319 4.290861 3.102501 0.000000 2.939335 3.509640 6.245308 5.170875 2.485494 1.535394 0.000000 4.681010 5.143541 3.710312 2.764317 4.513460 1.532187 2.559282 0.000000 2.387475 2.441192 7.519819 6.652418 1.462825 2.590284 1.536610 3.950424 0.000000 5.709554 5.857029 2.383426 2.415149 5.503431 2.555523 3.926240 1.525129 5.145496 0.000000 1.359257 1.224293 7.750396 7.154714 2.422317 3.070153 2.536013 4.476096 1.518796 5.445126 0.000000 6.879163 7.282689 1.356224 1.223914 6.863660 3.878338 5.054490 2.495760 6.419528 1.507423 6.779608 0.000000 3.072732 3.146598 5.047258 4.707782 3.453876 1.096300 2.168198 2.148505 2.820277 2.780018 2.710360 4.149295 0.000000 4.237391 3.769732 5.087991 4.737358 2.798065 1.096489 2.164109 2.153097 2.844213 2.767469 3.429860 4.177590 1.761218 0.000000 3.930897 4.413073 6.425253 5.144424 2.719791 2.159278 1.097822 2.789399 2.162311 4.204128 3.475029 5.179359 3.068050 2.502150 0.000000 2.665322 3.931114 6.366523 5.078025 3.414734 2.150877 1.097860 2.755397 2.157577 4.190016 2.803125 5.125543 2.516398 3.058986 1.754282 0.000000 5.343982 5.798565 4.017280 2.704299 4.651096 2.156757 2.769822 1.097591 4.225695 2.154523 5.060947 2.744160 3.053846 2.509253 2.548437 3.049132 0.000000 4.480986 5.404702 3.955120 2.664810 5.069415 2.152805 2.784084 1.097703 4.213010 2.157351 4.601499 2.697850 2.484036 3.054461 3.121587 2.527113 1.757345 0.000000 2.622259 3.109584 8.382102 7.297850 2.076467 3.515366 2.160001 4.716150 1.096668 6.036136 2.120311 7.210304 3.797618 3.843146 2.488365 2.441910 4.861962 4.835359 0.000000 6.219739 5.997758 2.660477 3.086018 5.389004 2.834274 4.245815 2.162169 5.327514 1.094911 5.724737 2.126362 3.179575 2.601931 4.401968 4.748790 2.482879 3.065780 6.272900 0.000000 5.434813 5.536095 2.612584 3.118616 5.701777 2.783797 4.223666 2.158869 5.268502 1.095393 5.254678 2.122782 2.558790 3.079690 4.743461 4.408397 3.062837 2.519307 6.212084 1.785705 0.000000 4.407787 3.738098 7.958951 7.167464 1.019228 3.388879 2.664246 4.598573 2.044033 5.651182 3.316778 6.911175 4.002622 3.002629 2.465989 3.632409 4.491573 5.213318 2.381678 5.463136 6.032111 0.000000 3.875018 2.703882 8.828609 8.226694 1.019445 4.054084 3.365646 5.501557 2.044774 6.469031 2.641779 7.853379 4.265070 3.757953 3.620124 4.173816 5.664995 6.009442 2.317403 6.342816 6.595449 1.630433 0.000000 0.980956 2.387527 8.238807 7.663998 4.366492 4.225064 3.836022 5.311980 3.261098 6.171598 1.950017 7.337237 3.534308 4.875065 4.866014 3.552968 6.083788 5.073459 3.528660 6.704932 5.734376 5.222464 4.501218 0.000000 8.668817 9.015158 0.980982 2.399555 8.726422 5.768790 6.997803 4.439566 8.337048 3.254787 8.607263 1.948073 5.922368 5.972028 7.112555 7.040868 4.625930 4.555564 9.150364 3.560152 3.526191 8.774612 9.706275 9.030294 0.000000 1.9787191 0.2968471 0.2904081 -10.03386 -10.03312 -9.94661 -9.90901 -9.90064 -9.88950 -9.88574 -1.03747 -1.03644 -0.94949 -0.94912 -0.82846 -0.73925 -0.70355 -0.65850 -0.61137 -0.56959 -0.53955 -0.52053 -0.46270 -0.45083 -0.44547 -0.43612 -0.42308 -0.41261 -0.40577 -0.39664 -0.38818 -0.36369 -0.35999 -0.34734 -0.33659 -0.32192 -0.31456 -0.29813 -0.29105 -0.28486 -0.28116 -0.27759 -0.23119 -0.23010 -0.18581 -0.04289 -0.03848 0.03615 0.03997 0.05939 0.08354 0.10691 0.11130 0.12927 0.13726 0.14496 0.15154 0.16022 0.17183 0.17618 0.18163 0.18525 0.19395 0.20546 0.21656 0.22347 0.23124 0.23817 0.24775 0.25680 0.27443 0.28129 0.29535 0.30575 0.32143 0.33938 0.35571 0.37444 0.37621 0.39824 0.40156 0.40834 0.42063 0.42227 0.44170 0.45797 0.47616 0.48553 0.49933 0.50765 0.53026 0.54096 0.57799 0.60172 0.61423 0.62477 0.65056 0.65180 0.68888 0.71976 0.73740 0.77228 0.78889 0.80785 0.81076 0.83102 0.86063 0.88112 0.89147 0.90052 0.92523 0.95560 0.97699 0.98696 1.01890 1.02439 1.03667 1.04684 1.08341 1.09421 1.15419 1.16700 1.19711 1.22860 1.25504 1.35701 1.47755 1.48394 1.58491 1.62662 1.68502 1.71200 22.38005 22.43102 22.54108 22.59011 22.63732 22.67884 22.69571 31.48441 41.45690 41.46473 41.52914 41.53913 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 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 -18.81386 -18.81244 -18.76273 -18.76114 -13.97817 -10.03386 -10.03312 -9.94661 -9.90901 -9.90064 -9.88950 -9.88574 -1.03747 -1.03644 -0.94949 -0.94912 -0.82846 -0.73925 -0.70355 -0.65850 -0.61137 -0.56959 -0.53955 -0.52053 -0.46270 -0.45083 -0.44547 -0.43612 -0.42308 -0.41261 -0.40577 -0.39664 -0.38818 -0.36369 -0.35999 -0.34734 -0.33659 -0.32192 -0.31456 -0.29813 -0.29105 -0.28486 -0.28116 -0.27759 -0.23119 -0.23010 -0.18581 -0.04289 -0.03848 0.03615 0.03997 0.05939 0.08354 0.10691 0.11130 0.12927 0.13726 0.14496 0.15154 0.16022 0.17183 0.17618 0.18163 0.18525 0.19395 0.20546 0.21656 0.22347 0.23124 0.23817 0.24775 0.25680 0.27443 0.28129 0.29535 0.30575 0.32143 0.33938 0.35571 0.37444 0.37621 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5.144321 0.000000 1.398122 1.251784 7.835842 7.444660 2.427673 3.078350 2.550003 4.549649 1.527356 5.486721 0.000000 7.023680 7.473289 1.407146 1.250378 6.766043 3.917437 5.114263 2.552697 6.468210 1.515325 6.907474 0.000000 3.019362 3.350657 5.067838 4.889314 3.539187 1.110357 2.179987 2.180575 2.896334 2.777037 2.791825 4.203501 0.000000 4.083264 3.700287 5.117679 4.861277 2.649010 1.107709 2.159599 2.189706 2.733134 2.809995 3.290802 4.215881 1.782800 0.000000 3.905798 4.480920 6.465155 5.240404 2.732711 2.177038 1.108044 2.743792 2.161763 4.195341 3.479448 5.187825 3.092865 2.554408 0.000000 2.597135 3.995332 6.558291 5.457751 3.450979 2.191813 1.106554 2.873936 2.187257 4.281726 2.808333 5.331103 2.499775 3.085555 1.785871 0.000000 5.412352 5.893762 4.094255 2.809682 4.506339 2.183589 2.804471 1.106923 4.210364 2.173808 5.106084 2.776308 3.098115 2.537650 2.527913 3.243253 0.000000 4.654724 5.681179 4.075180 2.880312 5.066173 2.189030 2.797215 1.107362 4.299328 2.174838 4.792661 2.795978 2.551739 3.107457 3.037847 2.664169 1.768559 0.000000 2.636312 3.122816 8.437401 7.497893 2.156808 3.516597 2.163967 4.722730 1.116138 6.039558 2.113505 7.272809 3.841927 3.770055 2.480251 2.416092 4.863645 4.892438 0.000000 6.098482 5.943537 2.648989 3.155770 5.213635 2.796780 4.240527 2.194634 5.243884 1.108380 5.622868 2.132215 3.101794 2.595908 4.441256 4.825306 2.555353 3.102817 6.223315 0.000000 5.463502 5.763216 2.596830 3.194664 5.725689 2.821134 4.252110 2.199108 5.337225 1.107521 5.367361 2.134671 2.585490 3.175572 4.760234 4.471635 3.104582 2.549921 6.265350 1.762713 0.000000 4.474028 3.686335 8.268144 7.557055 1.018989 3.748329 3.013369 4.922919 2.120132 5.979975 3.312325 7.224173 4.382991 3.294788 2.853816 3.933175 4.771230 5.557441 2.413597 5.744003 6.429781 0.000000 3.833976 2.277633 8.166210 7.885305 1.022643 3.638987 3.322835 5.085717 2.112440 5.879197 2.448458 7.303711 3.862711 3.088858 3.700907 4.194270 5.276905 5.755710 2.802365 5.578555 6.057909 1.726532 0.000000 0.995343 2.392662 8.379383 8.081602 4.388474 4.196051 3.820579 5.412982 3.289175 6.218509 1.964436 7.541601 3.503660 4.721090 4.860603 3.520832 6.191888 5.321402 3.534247 6.587558 5.805384 5.243611 4.349767 0.000000 8.825586 9.189874 0.995939 2.388918 8.610059 5.809131 7.072301 4.514861 8.387903 3.274480 8.732541 1.970555 5.966286 6.000988 7.146773 7.269183 4.688270 4.682880 9.225939 3.553778 3.521323 9.072905 9.071567 9.247085 0.000000 1.9598276 0.2881134 0.2823257 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 4851 NPrTT= 24601 LenC2= 4377 LenP2D= 14850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.48D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.052326390248 -629.171000334871 -0.118673944623 -629.264038647426 -0.093038312555 -628.568977809581 0.695060837845 -629.363893241111 -0.794915431529 -629.418896283958 -0.055003042847 -629.427387662224 -0.008491378267 -629.427644983995 -0.000257321770 -629.427653150032 -0.000008166038 -629.427661294395 -0.000008144362 -629.427678451028 -0.000017156633 -629.427678502904 -0.000000051876 -629.427678524406 -0.000000021502 -629.427678539810 -0.000000015404 -629.427678547824 -0.000000008014 -629.427678548057 -0.000000000233 -629.427678548047 0.000000000010 -629.427678548052 -0.000000000005 -629.427678548 18 6.272797853358e+02 -2.882537577285e+03 9.220257102563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71036668e-01 2.06125926e-01 4.61316887e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007347763 -0.002929271 0.031722002 -0.015041809 -0.016918479 -0.032341859 0.011194185 -0.015946113 -0.025240581 0.015944971 0.017666029 0.039084383 0.001044854 0.006827353 -0.008048666 0.001478286 0.001686838 -0.005445613 0.006226105 -0.004586128 0.002755319 -0.007467313 0.003458277 0.005524153 -0.001281100 0.002455239 -0.000008296 -0.002148101 -0.000204603 0.004743165 0.009383582 0.021631744 0.002184952 -0.026869860 -0.000592348 -0.014291512 -0.003428883 -0.007599021 -0.002082511 -0.003451450 0.001496540 -0.006974472 -0.000347715 0.007896812 0.000135339 -0.001855236 -0.002561690 0.005581742 0.002649460 0.005505221 0.002313074 0.002405738 -0.001771134 0.005814417 -0.002759585 -0.002789632 0.018234574 0.000105970 -0.000655027 -0.008807290 -0.000752741 -0.006030942 -0.006560746 0.008549126 0.008890419 -0.000867463 -0.007883810 -0.006096742 -0.010098996 -0.003451811 -0.010186315 -0.003231851 0.010409372 0.001352974 0.005906738 0.039084383 0.010972623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.443186723480 -629.443209598878 -0.000022875398 -629.443208281496 0.000001317383 -629.443209936822 -0.000001655326 -629.443209947313 -0.000000010492 -629.443209952517 -0.000000005203 -629.443209952708 -0.000000000191 -629.443209952723 -0.000000000015 -629.443209952736 -0.000000000013 -629.443209953 9 6.265445861332e+02 -2.864870405866e+03 9.136869004268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.820845 -18.808015 -18.777953 -18.766369 -13.975579 -10.045322 -10.036765 -9.955927 -9.915366 -9.897540 -9.895368 -9.888293 -1.027657 -1.014015 -0.947377 -0.934143 -0.813340 -0.733519 -0.697619 -0.654449 -0.601793 -0.557964 -0.529697 -0.517440 -0.473106 -0.445129 -0.436720 -0.432205 -0.424023 -0.412648 -0.408871 -0.389703 -0.383959 -0.362851 -0.353820 -0.350329 -0.337854 -0.325582 -0.310648 -0.297111 -0.292768 -0.285621 -0.281725 -0.273804 -0.243790 -0.232058 -0.181383 -0.059758 -0.049481 0.027537 0.039815 0.066546 0.082154 0.107595 0.110471 0.115106 0.123446 0.142259 0.147152 0.152820 0.161015 0.173665 0.177049 0.178489 0.185641 0.198763 0.204358 0.212277 0.218288 0.235277 0.244160 0.253771 0.272208 0.277310 0.292472 0.307303 0.315682 0.341029 0.352897 0.364489 0.366203 0.384387 0.399355 0.413650 0.417883 0.424932 0.446406 0.451592 0.473962 0.476513 0.481129 0.502887 0.504822 0.526705 0.571665 0.605034 0.610335 0.624578 0.646468 0.654773 0.661733 0.687698 0.755040 0.767649 0.771621 0.800468 0.806511 0.811826 0.840612 0.863237 0.873610 0.900565 0.921215 0.958560 0.974821 0.991205 1.011185 1.016681 1.037185 1.046349 1.052783 1.092799 1.146288 1.153789 1.178805 1.227419 1.252129 1.353452 1.413808 1.480003 1.565067 1.614880 1.672899 1.692756 22.366053 22.412561 22.537079 22.587346 22.625308 22.667550 22.684263 31.480142 41.450417 41.454655 41.519078 41.525212 29.116087 29.116225 29.117125 29.117246 22.049421 15.957106 15.957927 15.959245 15.955903 15.957410 15.958061 15.957662 2.508422 2.510394 2.846248 2.858739 1.771871 1.411071 1.553937 1.626875 1.692751 1.778664 1.716530 1.394930 1.280207 1.413406 1.307562 1.512682 2.035810 1.536154 2.188113 1.473739 1.537497 1.575708 1.770579 1.437301 2.179939 1.714675 1.225182 1.552818 1.336891 2.352930 1.222059 2.254649 2.380762 2.433942 1.659838 2.298764 2.265508 1.552760 1.560599 1.313497 1.135520 1.190166 1.275558 1.620025 1.482217 1.876454 1.300793 1.752108 1.836963 1.553508 1.237679 1.450670 1.469254 1.771215 1.599882 1.360254 1.441034 1.515836 1.404345 1.750751 1.667441 1.142655 1.636723 1.319325 1.639769 1.622324 1.824888 1.770648 1.769897 2.413983 2.003799 1.686552 1.906213 1.710456 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-0.35363 -0.04001 -0.04771 0.03128 0.04925 0.02504 0.24714 -0.19924 -0.28935 -0.58966 0.34712 0.28244 0.24172 -0.10260 -0.18097 0.00814 -0.17067 0.08393 0.04805 0.39315 -0.10202 -0.02660 0.13040 -0.02305 -0.08627 -0.00983 -0.26746 0.03545 -0.08900 -0.06408 0.04407 0.00606 -0.56380 -0.64129 -0.82585 -0.65873 0.06241 0.05937 -0.20621 -0.51801 0.20193 -1.48821 -0.70527 0.02853 -0.03246 -0.14477 0.05744 -0.16037 -0.23283 0.15203 0.27467 0.44667 0.13594 0.07914 0.13074 -0.28167 0.20034 -0.47460 -0.00371 -0.25237 0.11595 -0.02513 0.19633 -0.22295 -0.00104 -0.02637 -0.04611 0.02435 -0.03996 -0.04256 -0.00551 -0.00370 -0.00278 -0.00716 0.00476 0.00217 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85937 0.95414 0.88895 1.25070 1.03072 1.16431 0.49211 0.24300 0.39690 1.13254 0.85915 0.97687 0.85279 1.02963 1.25615 1.08915 0.35539 0.41715 0.27315 1.13238 0.85936 0.95502 0.89077 1.00628 1.23005 1.20452 0.21818 0.47678 0.44463 1.13255 0.85916 0.97800 0.85270 1.28113 1.04004 1.05299 0.41723 0.33604 0.28292 1.15918 0.83135 0.81722 0.77194 1.21980 0.94126 0.95036 0.57047 0.17958 0.21022 1.17427 0.81424 0.72195 0.62775 0.85438 0.90688 0.90399 0.03830 0.16017 0.15469 1.17433 0.81417 0.72671 0.62533 0.83377 0.91805 0.89644 0.02301 0.19355 0.16243 1.17428 0.81426 0.72284 0.62417 0.85528 0.91552 0.89082 0.05202 0.18624 0.13406 1.17436 0.81411 0.73095 0.60376 0.90566 0.82938 0.85880 0.11350 0.10398 0.03513 1.17424 0.81419 0.72705 0.63561 0.84263 0.92982 0.91676 0.06918 0.20680 0.17299 1.17470 0.81389 0.81180 0.24867 0.73505 0.88451 0.79387 0.17674 0.12378 0.08949 1.17473 0.81392 0.81149 0.24771 0.89340 0.73408 0.77951 0.11711 0.14786 0.10750 0.51461 0.28960 0.50872 0.26350 0.51322 0.27866 0.51173 0.26849 0.51185 0.27200 0.51248 0.27444 0.51009 0.23841 0.50531 0.23945 0.50604 0.24193 0.50131 0.22011 0.48978 0.19519 0.47246 0.14595 0.47371 0.15173 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 O O O O N C C C C C C C H H H H H H H H H H H H H -0.412565 -0.241974 -0.417967 -0.232756 -0.651379 -0.356607 -0.367794 -0.369493 -0.169622 -0.489265 0.147491 0.172690 0.195795 0.227779 0.208120 0.219776 0.216154 0.213081 0.251505 0.255235 0.252033 0.278577 0.315030 0.381590 0.374566 0.00000 -4.98524887e-01 -5.31232557e-02 1.47463850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2671 -0.1350 0.3748 1.3283 -68.7102 -64.6850 -78.0268 -6.6016 -10.0243 -5.0634 1.7638 5.7890 -7.5528 -6.6016 -10.0243 -5.0634 50.3808 -19.8950 -0.1400 -33.0872 -15.8380 -6.8028 -5.3183 0.3315 7.5954 1.4358 -3343.6005 -340.2760 -347.9107 -135.7458 -181.0046 32.6596 -32.5193 46.4929 -15.1811 -647.0487 -786.7602 -130.7850 -104.6881 -7.5569 -11.9237 0 -629.44321 7.585E-9 2.729E-5 1.3113444,4.3040009,-5.6153453,-4.9081196,-7.4528081,-3.7645342 C01[X(C7H13N1O4)] -0.4985249 -0.0531233 0.1474639 @ 0.000006125 0.000005388 0.000037479 -0.000001476 0.000000494 0.000018965 -0.000031386 0.000024480 0.000026012 -0.000000003 -0.000008403 -0.000018822 -0.000086658 -0.000057539 -0.000005809 0.000000823 0.000018607 -0.000005285 -0.000047426 -0.000034267 -0.000024794 -0.000002043 0.000009855 0.000027374 0.000055915 0.000103543 0.000006817 -0.000054319 -0.000023945 -0.000041114 -0.000006949 0.000004469 -0.000072441 0.000055118 0.000003033 0.000008116 -0.000003354 0.000000284 -0.000000756 0.000004745 -0.000008809 -0.000000159 0.000001285 0.000005224 -0.000003931 0.000008296 -0.000002029 0.000006184 -0.000004215 0.000001240 -0.000011573 0.000000783 0.000003285 -0.000009307 -0.000019117 -0.000021694 0.000025967 0.000011195 0.000004673 0.000009447 0.000006472 0.000009958 0.000007659 0.000035145 -0.000026969 0.000008683 0.000046377 0.000002059 0.000016768 0.000000510 -0.000011020 0.000001522 0.000024154 -0.000001914 -0.000007002 162.07919999999996 AuxInfo=1/0/N:6,8,7,10,9,12,11,5,3,4,1,2/CRV:6.3,7.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s1s2s9;s3s4s10;s6;s6;s7;s7;s8;s8;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000101122 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:6,8,7,10,9,12,11,5,3,4,1,2/CRV:6.3,7.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s1s2s9;s3s4s10;s6;s6;s7;s7;s8;s8;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5112.inp" -scrdir="/scratch/" chk=000101122-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 000101122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000136 0.000033 0.026417 0.007632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.1956526924 146 340 146 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:6,8,7,10,9,12,11,5,3,4,1,2/CRV:6.3,7.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s1s2s9;s3s4s10;s6;s6;s7;s7;s8;s8;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319622 0.000000 7.979043 8.241946 0.000000 7.472962 8.161788 2.320859 0.000000 3.677533 2.754322 7.752925 7.218684 0.000000 3.505205 3.774682 4.963646 4.444477 3.079594 0.000000 2.901289 3.593645 6.306325 5.358552 2.519123 1.540890 0.000000 4.733864 5.296107 3.787915 2.916638 4.435773 1.543507 2.561920 0.000000 2.424380 2.480038 7.552795 6.834406 1.464247 2.593312 1.563148 3.961166 0.000000 5.716368 5.982808 2.408899 2.482657 5.416366 2.554949 3.931343 1.540380 5.144321 0.000000 1.398123 1.251784 7.835842 7.444661 2.427674 3.078351 2.550004 4.549650 1.527356 5.486722 0.000000 7.023680 7.473289 1.407147 1.250378 6.766044 3.917436 5.114262 2.552696 6.468209 1.515324 6.907473 0.000000 3.019362 3.350658 5.067838 4.889314 3.539188 1.110358 2.179988 2.180576 2.896335 2.777037 2.791825 4.203500 0.000000 4.083264 3.700288 5.117679 4.861277 2.649011 1.107709 2.159599 2.189706 2.733133 2.809996 3.290802 4.215881 1.782801 0.000000 3.905798 4.480920 6.465154 5.240404 2.732711 2.177038 1.108044 2.743792 2.161763 4.195342 3.479449 5.187825 3.092865 2.554408 0.000000 2.597135 3.995332 6.558291 5.457752 3.450979 2.191813 1.106554 2.873936 2.187257 4.281726 2.808333 5.331102 2.499776 3.085555 1.785871 0.000000 5.412351 5.893763 4.094255 2.809682 4.506339 2.183588 2.804470 1.106923 4.210363 2.173809 5.106084 2.776308 3.098115 2.537649 2.527912 3.243252 0.000000 4.654724 5.681180 4.075180 2.880312 5.066174 2.189030 2.797215 1.107362 4.299329 2.174838 4.792661 2.795978 2.551739 3.107457 3.037848 2.664169 1.768559 0.000000 2.636313 3.122817 8.437400 7.497893 2.156808 3.516597 2.163967 4.722730 1.116138 6.039558 2.113505 7.272809 3.841927 3.770054 2.480251 2.416093 4.863644 4.892438 0.000000 6.098482 5.943537 2.648989 3.155771 5.213635 2.796780 4.240527 2.194634 5.243884 1.108380 5.622868 2.132215 3.101794 2.595909 4.441256 4.825306 2.555354 3.102818 6.223315 0.000000 5.463502 5.763217 2.596829 3.194664 5.725690 2.821135 4.252110 2.199109 5.337226 1.107521 5.367361 2.134671 2.585490 3.175572 4.760235 4.471636 3.104582 2.549922 6.265350 1.762714 0.000000 4.474028 3.686335 8.268144 7.557055 1.018988 3.748329 3.013369 4.922920 2.120132 5.979976 3.312324 7.224173 4.382992 3.294788 2.853815 3.933175 4.771230 5.557442 2.413596 5.744003 6.429782 0.000000 3.833977 2.277633 8.166210 7.885305 1.022643 3.638988 3.322836 5.085718 2.112441 5.879198 2.448458 7.303711 3.862712 3.088858 3.700907 4.194271 5.276905 5.755710 2.802365 5.578555 6.057910 1.726532 0.000000 0.995343 2.392662 8.379383 8.081602 4.388474 4.196051 3.820579 5.412982 3.289175 6.218509 1.964435 7.541601 3.503660 4.721090 4.860603 3.520832 6.191888 5.321402 3.534247 6.587559 5.805384 5.243611 4.349767 0.000000 8.825586 9.189874 0.995939 2.388918 8.610060 5.809131 7.072300 4.514861 8.387903 3.274480 8.732541 1.970555 5.966285 6.000988 7.146773 7.269183 4.688270 4.682880 9.225939 3.553779 3.521323 9.072905 9.071567 9.247086 0.000000 C7H13NO4 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 0 162.07919999999996 AuxInfo=1/0/N:6,8,7,10,9,12,11,5,3,4,1,2/CRV:6.3,7.3,10.1,12.1/rA:25OO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s8;s1s2s9;s3s4s10;s6;s6;s7;s7;s8;s8;s9;s10;s10;s5;s5;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9598269 0.2881134 0.2823256 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= 4851 NPrTT= 24601 LenC2= 4377 LenP2D= 14850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.48D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.075104918931 -629.189086130443 -0.113981211512 -629.266709748677 -0.077623618233 -628.553452709407 0.713257039270 -629.382147284414 -0.828694575007 -629.432452600958 -0.050305316545 -629.442783827241 -0.010331226282 -629.443171453429 -0.000387626189 -629.443184247080 -0.000012793651 -629.443202456423 -0.000018209344 -629.443200754011 0.000001702412 -629.443202684405 -0.000001930394 -629.443202715766 -0.000000031361 -629.443202728677 -0.000000012911 -629.443202728925 -0.000000000247 -629.443202728942 -0.000000000017 -629.443202728938 0.000000000004 -629.443202729 17 6.265446136427e+02 -2.864870314281e+03 9.136868452170e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178142. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 1.13D+02 5.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 2.91D+01 1.95D+00. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 6.26D-02 3.17D-02. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 4.38D-05 8.59D-04. 38 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 4.47D-09 7.85D-06. 4 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 7.03D-13 1.55D-07. 1 vectors produced by pass 6 Test12= 5.97D-15 1.28D-09 XBig12= 1.90D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 343 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.629 1.806 86.701 4.012 4.966 87.945 136.177 7.553 149.062 15.376 22.734 177.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT809.500S 2017-07-24T22:03:06.000+02:00 -18.82084 -18.80801 -18.77796 -18.76637 -13.97558 -10.04532 -10.03677 -9.95593 -9.91537 -9.89754 -9.89537 -9.88829 -1.02766 -1.01401 -0.94738 -0.93414 -0.81334 -0.73352 -0.69762 -0.65445 -0.60179 -0.55796 -0.52970 -0.51744 -0.47311 -0.44513 -0.43672 -0.43221 -0.42402 -0.41265 -0.40887 -0.38970 -0.38396 -0.36285 -0.35382 -0.35033 -0.33785 -0.32558 -0.31065 -0.29711 -0.29277 -0.28562 -0.28172 -0.27380 -0.24379 -0.23206 -0.18138 -0.05976 -0.04948 0.02754 0.03982 0.06655 0.08216 0.10759 0.11047 0.11511 0.12345 0.14226 0.14715 0.15282 0.16102 0.17367 0.17705 0.17849 0.18564 0.19876 0.20436 0.21228 0.21829 0.23528 0.24416 0.25377 0.27221 0.27731 0.29247 0.30730 0.31568 0.34103 0.35290 0.36450 0.36621 0.38439 0.39936 0.41365 0.41788 0.42493 0.44641 0.45159 0.47397 0.47652 0.48113 0.50289 0.50483 0.52670 0.57167 0.60504 0.61033 0.62458 0.64647 0.65478 0.66174 0.68770 0.75504 0.76765 0.77162 0.80047 0.80650 0.81182 0.84061 0.86324 0.87361 0.90056 0.92122 0.95856 0.97482 0.99121 1.01119 1.01668 1.03718 1.04635 1.05279 1.09280 1.14629 1.15379 1.17881 1.22742 1.25213 1.35345 1.41382 1.48000 1.56507 1.61488 1.67290 1.69276 22.36605 22.41256 22.53708 22.58735 22.62531 22.66755 22.68427 31.48014 41.45042 41.45466 41.51908 41.52521 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 O O O O N C C C C C C C H H H H H H H H H H H H H -0.412564 -0.241971 -0.417966 -0.232756 -0.651387 -0.356521 -0.367887 -0.369539 -0.169521 -0.489196 0.147462 0.172676 0.195775 0.227766 0.208144 0.219778 0.216157 0.213090 0.251475 0.255214 0.252013 0.278579 0.315024 0.381590 0.374564 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.030974 -0.241971 -0.043402 -0.232756 -0.057784 0.067021 0.060035 0.059708 0.081954 0.018031 0.147462 0.172676 0.00000 -5.00829760e-01 -4.47495845e-02 1.42379994e-01 1.07629148e+02 1.80556582e+00 8.67014023e+01 4.01219031e+00 4.96618445e+00 8.79445818e+01 0.0005 0.0006 0.0009 1.1760 4.7725 9.6926 17.5134 36.3602 44.4953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4761 36.3060 44.4556 62.0279 83.1465 97.3095 124.4200 166.3095 190.7408 243.6980 285.1628 306.2081 344.3598 442.1240 469.7540 484.2220 501.0682 529.3666 567.4778 587.0915 632.3841 639.3423 716.0292 732.8673 777.2310 802.3114 857.7016 892.8392 938.7035 1018.7695 1036.9010 1052.0089 1069.5154 1079.8700 1092.3114 1116.0995 1155.1848 1191.9506 1211.1931 1241.0076 1244.9702 1267.9192 1283.0073 1289.0837 1293.5976 1329.2807 1365.6977 1372.4674 1381.7500 1436.6274 1456.5004 1468.5381 1483.9091 1606.0647 1662.9745 1668.8080 2899.6678 2960.5855 2984.5663 2988.1399 2994.3537 3017.3874 3030.9471 3051.2266 3064.0294 3499.9169 3510.9325 3518.2282 3644.6882 10.2259 5.5014 7.2588 2.7515 3.0140 2.9646 2.9269 3.0934 1.1379 3.7220 4.6671 3.8315 3.5599 4.1687 3.7383 1.6852 1.7997 1.9510 2.6876 4.3875 1.5417 1.3136 4.2275 1.1238 1.5275 2.9079 4.3011 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