Gaussian 09 GINC-KIMIK2078 CBGUSER 000266926 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,12,5,11,14,13,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s1s3s4;s2s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21845.inp" -scrdir="/scratch/" chk=000266926.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266926 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 11 13 26 13 14 28 6 7 11 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 14 27 1.2145 1.2106 1.4033 1.4348 1.0245 1.4051 1.4509 1.0299 1.5424 1.5424 1.5156 1.1241 1.5349 1.1071 1.1061 1.5349 1.1061 1.1071 1.5348 1.1075 1.1069 1.5348 1.1069 1.1075 1.1072 1.1066 1.3605 1.4515 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 11 11 13 13 13 14 6 6 6 7 7 11 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 3 3 5 11 11 14 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 26 26 14 28 28 7 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 5 12 12 14 27 27 3 4 4 4 12 12 122.7508 120.5264 116.7228 124.4388 117.3098 118.2513 111.1388 111.127 107.6395 111.1232 107.6403 107.9911 110.3238 109.9454 110.8341 110.0612 109.4787 106.1145 110.3238 110.8333 109.9457 109.4794 110.0612 106.1142 111.394 109.9556 109.6834 109.849 109.9538 105.8557 111.3943 109.6835 109.9555 109.9537 109.8489 105.8557 111.3972 109.8364 109.858 109.8364 109.858 105.9076 117.4419 119.6558 122.9023 123.0521 122.0768 114.871 119.8836 124.5503 115.566 116.5136 128.9501 114.5364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 26 26 11 11 26 26 14 14 28 28 13 13 28 28 7 7 7 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 7 7 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 5 5 11 11 27 27 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 5 12 5 12 1 4 1 4 1 3 1 3 2 12 2 12 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 3 12 3 12 3 12 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 14 27 14 27 2 4 2 4 179.9835 -0.0166 -0.011 179.989 179.9611 0.0386 -0.0442 -179.9667 -179.9448 -0.0263 0.0494 179.9679 -179.972 -0.0063 0.0338 179.9996 -56.9313 -178.5017 64.4962 178.7622 57.1918 -59.8103 60.7063 -60.8641 -177.8662 56.931 -64.497 178.5016 -178.7604 59.8117 -57.1897 -60.7062 177.8659 60.8645 62.1421 -117.8578 -62.1732 117.8269 179.9851 -0.0148 55.8939 -66.1262 177.8595 177.3956 55.3755 -60.6388 -66.3352 171.6447 55.6304 -55.8933 -177.8591 66.1268 66.3353 -55.6305 -171.6446 -177.3954 60.6388 -55.3753 -55.3263 66.598 -177.2927 66.7555 -171.3202 -55.2109 -177.1353 -55.211 60.8983 55.3261 -66.5982 177.2925 177.1353 55.2111 -60.8982 -66.7556 171.3201 55.2108 -0.0205 -179.997 179.9794 0.0029 179.9916 0.031 -0.0303 -179.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5861 LenP2D= 20085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.57D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00483 0.00559 0.00580 0.01197 0.01282 0.01318 0.01412 0.01460 0.01480 0.01530 0.01827 0.01858 0.01964 0.02186 0.03624 0.03707 0.03892 0.04161 0.04752 0.04806 0.04843 0.05252 0.05482 0.05574 0.06015 0.06537 0.08002 0.08005 0.08069 0.08124 0.08125 0.08233 0.08614 0.12045 0.12047 0.14175 0.15536 0.16012 0.16057 0.16169 0.17454 0.19664 0.21217 0.23480 0.23508 0.24845 0.25108 0.26348 0.27152 0.27182 0.27739 0.28701 0.28727 0.29070 0.30641 0.31198 0.31790 0.32869 0.32884 0.32909 0.32913 0.32930 0.32932 0.32945 0.32991 0.33012 0.33047 0.34794 0.36678 0.39057 0.42962 0.42987 0.43692 0.46130 0.51588 0.82895 0.98815 RFO step: Lambda=-3.74556605D-06. 1 2 3 0.00081774 0.00000307 0.00000000 0.00000343 0.00000240 0.00000240 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 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 A53 A54 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.38210 2.38850 2.64090 2.66782 1.93100 2.64333 2.71294 1.93670 2.94709 2.94710 2.86841 2.09304 2.92387 2.09063 2.09872 2.92387 2.09872 2.09063 2.92352 2.09639 2.09103 2.92352 2.09103 2.09639 2.09748 2.09089 2.60694 2.76176 2.06074 2.17968 2.10304 2.00047 2.22369 2.02871 2.03079 1.92616 1.96015 1.87635 1.96015 1.87636 1.85949 1.93601 1.91478 1.91781 1.92900 1.90076 1.86409 1.93601 1.91780 1.91477 1.90077 1.92899 1.86409 1.94710 1.90433 1.91326 1.90786 1.92576 1.86352 1.94709 1.91326 1.90433 1.92576 1.90786 1.86352 1.94109 1.90676 1.92202 1.90676 1.92202 1.86346 2.03858 2.08340 2.16121 2.12106 2.11130 2.05082 2.13720 2.17197 1.97402 2.09007 2.20858 1.98453 -3.14091 0.00064 0.00028 -3.14136 -3.14009 -0.00143 0.00189 3.14055 3.13967 0.00107 -0.00179 -3.14039 3.14004 0.00004 -0.00169 3.14149 -0.98337 -3.11947 1.11930 3.09807 0.96197 -1.08245 1.05815 -1.07795 -3.12236 0.98337 -1.11932 3.11946 -3.09806 1.08243 -0.96197 -1.05814 3.12235 1.07795 1.09142 -2.05013 -1.09180 2.04984 3.14140 -0.00015 0.97671 -1.13304 3.11511 3.10453 0.99477 -1.04026 -1.13604 3.03738 1.00235 -0.97670 -3.11510 1.13305 1.13605 -1.00234 -3.03738 -3.10451 1.04028 -0.99475 -0.96100 1.14516 -3.09664 1.14670 -3.03033 -0.98895 -3.09221 -0.98605 1.05533 0.96099 -1.14516 3.09664 3.09220 0.98605 -1.05534 -1.14671 3.03033 0.98894 0.00065 -3.14135 -3.14099 0.00019 -3.14082 -0.00095 0.00117 3.14104 -0.00055 0.00023 0.00056 -0.00013 -0.00008 0.00040 -0.00047 -0.00008 -0.00006 -0.00006 -0.00020 0.00003 -0.00006 0.00002 -0.00005 -0.00006 -0.00005 0.00002 -0.00004 -0.00002 0.00003 -0.00004 0.00003 -0.00002 -0.00004 0.00004 -0.00035 -0.00002 -0.00002 -0.00013 -0.00002 0.00014 -0.00026 -0.00003 0.00029 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00012 0.00013 0.00010 0.00006 -0.00015 0.00005 -0.00020 0.00015 0.00016 -0.00041 0.00025 -0.00003 -0.00003 -0.00001 -0.00001 -0.00007 0.00007 -0.00008 0.00005 0.00009 -0.00005 0.00009 -0.00005 0.00006 -0.00001 0.00007 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00005 -0.00005 0.00003 0.00038 0.00055 0.00022 -0.00059 0.00001 0.00005 -0.00112 -0.00003 0.00007 0.00007 -0.00009 0.00014 0.00003 -0.00005 -0.00003 0.00003 -0.00003 -0.00005 0.00000 -0.00004 -0.00005 0.00000 -0.00005 -0.00004 -0.00003 -0.00007 0.00007 -0.00011 -0.00010 -0.00018 -0.00009 0.00027 -0.00040 0.00029 0.00011 -0.00018 0.00003 -0.00005 0.00003 -0.00005 0.00022 -0.00007 0.00008 -0.00007 -0.00001 -0.00003 0.00011 -0.00007 -0.00007 0.00008 -0.00003 -0.00001 0.00011 -0.00008 -0.00001 0.00001 -0.00003 0.00002 0.00009 -0.00008 0.00001 -0.00001 0.00002 -0.00003 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2.02849 2.03245 1.92605 1.96005 1.87650 1.95997 1.87647 1.85966 1.93585 1.91490 1.91804 1.92885 1.90080 1.86400 1.93584 1.91804 1.91490 1.90080 1.92886 1.86400 1.94710 1.90453 1.91326 1.90794 1.92580 1.86318 1.94711 1.91325 1.90453 1.92581 1.90795 1.86318 1.94110 1.90687 1.92204 1.90687 1.92204 1.86317 2.03858 2.08281 2.16180 2.12103 2.11162 2.05053 2.13737 2.17065 1.97514 2.09072 2.20650 1.98595 3.13992 -0.00150 -0.00082 3.14094 3.13815 0.00329 -0.00425 -3.13911 -3.13711 -0.00240 0.00413 3.13883 -3.13792 -0.00018 0.00403 -3.14142 -0.98386 -3.11976 1.11891 3.09797 0.96208 -1.08243 1.05781 -1.07809 -3.12260 0.98386 -1.11892 3.11975 -3.09793 1.08248 -0.96204 -1.05783 3.12258 1.07806 1.09144 -2.05033 -1.09141 2.05000 -3.14154 -0.00012 0.97688 -1.13311 3.11534 3.10464 0.99465 -1.04009 -1.13610 3.03709 1.00236 -0.97688 -3.11534 1.13312 1.13609 -1.00236 -3.03709 -3.10464 1.04009 -0.99464 -0.96087 1.14550 -3.09658 1.14713 -3.02968 -0.98858 -3.09212 -0.98574 1.05536 0.96088 -1.14550 3.09658 3.09212 0.98574 -1.05536 -1.14713 3.02968 0.98858 -0.00151 3.14103 3.14026 -0.00038 3.13968 0.00225 -0.00283 -3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000563 0.000107 0.006602 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.342444e-06 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 11 13 26 13 14 28 6 7 11 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 14 27 1.2606 1.2639 1.3975 1.4118 1.0218 1.3988 1.4356 1.0249 1.5595 1.5595 1.5179 1.1076 1.5472 1.1063 1.1106 1.5472 1.1106 1.1063 1.5471 1.1094 1.1065 1.5471 1.1065 1.1094 1.1099 1.1065 1.3795 1.4615 1.0905 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0003|-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 A53 A54 11 11 13 13 13 14 6 6 6 7 7 11 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 3 3 5 11 11 14 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 26 26 14 28 28 7 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 5 12 12 14 27 27 3 4 4 4 12 12 124.8863 120.4953 114.6184 127.4078 116.2366 116.3556 110.361 112.3084 107.5071 112.3081 107.5077 106.541 110.9249 109.7087 109.8825 110.5233 108.9054 106.8043 110.9252 109.8817 109.7083 108.9063 110.5231 106.8043 111.5604 109.1102 109.6216 109.3124 110.338 106.7717 111.5602 109.6218 109.1103 110.338 109.3124 106.7716 111.216 109.2493 110.1234 109.2493 110.1234 106.7686 116.8018 119.37 123.8282 121.5277 120.9688 117.5034 122.4523 124.4445 113.103 119.7523 126.5425 113.7051 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 26 26 11 11 26 26 14 14 28 28 13 13 28 28 7 7 7 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 7 7 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 5 5 11 11 27 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 11 11 11 11 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 5 12 5 12 1 4 1 4 1 3 1 3 2 12 2 12 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 3 12 3 12 3 12 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 14 27 14 27 2 4 2 180.0394 0.0369 0.0158 180.0133 180.0858 -0.0818 0.1082 -180.0595 -180.1104 0.0612 -0.1025 180.0691 -180.089 0.0024 -0.097 -180.0056 -56.3432 -178.7325 64.1311 177.5061 55.1168 -62.0196 60.6274 -61.7619 -178.8983 56.3431 -64.1321 178.7321 -177.506 62.0188 -55.117 -60.6271 178.8977 61.7619 62.5338 -117.4636 -62.5554 117.4472 -180.0111 -0.0085 55.9616 -64.9185 178.4828 177.8763 56.9961 -59.6026 -65.0905 174.0293 57.4306 -55.961 -178.4821 64.9191 65.091 -57.4301 -174.0289 -177.8753 59.6036 -56.9952 -55.0611 65.6127 -177.4246 65.701 -173.6252 -56.6626 -177.1705 -56.4967 60.466 55.0606 -65.6131 177.4242 177.1701 56.4964 -60.4663 -65.7014 173.6249 56.6622 0.0372 180.0137 180.0346 0.0111 180.0444 -0.0544 0.0671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,6,7,12,5,11,14,13,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s1s3s4;s2s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.587068 0.000000 2.295708 4.052501 0.000000 2.320588 2.266863 2.402743 0.000000 4.789795 4.929482 2.495387 4.315532 0.000000 5.151351 5.869563 3.055440 5.056233 1.542417 0.000000 5.151790 5.869403 3.055648 5.056257 1.542420 2.544409 0.000000 6.579760 7.210889 4.479442 6.543076 2.525752 1.534877 2.967790 0.000000 6.580097 7.210759 4.479579 6.543092 2.525752 2.967786 1.534874 2.535726 0.000000 6.864375 7.884950 4.825109 7.062589 2.955586 2.535752 2.535755 1.534786 1.534786 0.000000 3.580891 3.614299 1.403343 2.801752 1.515640 2.522189 2.522133 3.874667 3.874629 4.370780 0.000000 4.065890 2.404487 2.389494 2.441475 2.527519 3.579139 3.578866 4.862527 4.862328 5.482835 1.360501 0.000000 1.214528 3.576088 1.434819 1.405123 3.846420 4.394837 4.394770 5.868437 5.868383 6.254351 2.491320 2.852825 0.000000 3.649674 1.210593 2.846498 1.450858 3.879305 4.805076 4.805075 6.194895 6.194894 6.816248 2.472205 1.451477 2.526887 0.000000 5.688495 4.918915 3.413985 4.821828 1.124118 2.166450 2.166462 2.747401 2.747413 3.300553 2.147856 2.602908 4.636727 4.054083 0.000000 5.318221 5.586929 3.364514 4.977010 2.183946 1.107065 3.503989 2.178801 3.970113 3.495081 2.751416 3.502748 4.507988 4.627244 2.501156 0.000000 4.577498 6.181351 2.770534 4.968116 2.194586 1.106139 2.840438 2.170637 3.396001 2.828878 2.785407 4.012079 4.049176 5.038564 3.100343 1.768874 0.000000 4.578002 6.181172 2.770756 4.968122 2.194579 2.840434 1.106140 3.396011 2.170645 2.828893 2.785336 4.011805 4.049079 5.038544 3.100346 3.848866 2.690028 0.000000 5.318949 5.586645 3.364838 4.977055 2.183952 3.503991 1.107065 3.970115 2.178799 3.495083 2.751332 3.502277 4.507879 4.627247 2.501176 4.343780 3.848874 1.768870 0.000000 7.276933 7.234983 5.076552 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3.080000 5.044963 1.559539 2.560616 0.000000 6.642237 7.300892 4.519295 6.542596 2.559231 1.547245 2.988614 0.000000 6.642102 7.300782 4.519429 6.542527 2.559244 2.988623 1.547245 2.553243 0.000000 6.934784 7.987565 4.881763 7.072323 2.998215 2.558639 2.558634 1.547060 1.547058 0.000000 3.636177 3.663155 1.397502 2.763478 1.517896 2.556030 2.556032 3.916979 3.916985 4.426312 0.000000 4.142109 2.435801 2.397330 2.425676 2.557065 3.633488 3.633374 4.921254 4.921176 5.554091 1.379533 0.000000 1.260554 3.655191 1.411750 1.398791 3.829237 4.400778 4.401396 5.886850 5.887313 6.283122 2.490558 2.881880 0.000000 3.695350 1.263940 2.829286 1.435628 3.900780 4.851033 4.850555 6.250711 6.250345 6.882218 2.479415 1.461461 2.541156 0.000000 5.706182 4.958194 3.376423 4.769176 1.107587 2.167514 2.167530 2.772432 2.772454 3.332678 2.118499 2.602582 4.603951 4.061583 0.000000 5.355569 5.663789 3.368635 4.958883 2.195394 1.106311 3.520522 2.195022 3.994514 3.520119 2.770910 3.547440 4.503303 4.666714 2.508653 0.000000 4.628213 6.282444 2.812022 4.968498 2.200828 1.110596 2.836485 2.177364 3.396106 2.833599 2.829108 4.079018 4.061966 5.092989 3.093100 1.779824 0.000000 4.627989 6.282283 2.812222 4.968376 2.200824 2.836484 1.110594 3.396109 2.177375 2.833612 2.829090 4.078892 4.062640 5.092492 3.093104 3.843580 2.660384 0.000000 5.355282 5.663529 3.368935 4.958717 2.195397 3.520517 1.106311 3.994500 2.195020 3.520113 2.770906 3.547233 4.504331 4.665859 2.508665 4.362284 3.843583 1.779822 0.000000 7.324418 7.294736 5.087903 6.890496 2.830948 2.179115 3.404499 1.109362 2.837798 2.181575 4.214221 4.968146 6.435560 6.369932 2.587872 2.504253 3.089924 4.081218 4.234081 0.000000 7.111751 8.050792 5.167723 7.195590 3.517567 2.183624 3.991114 1.106526 3.514692 2.192655 4.730100 5.745445 6.468978 6.997642 3.784665 2.527404 2.490693 4.218918 5.039975 1.778628 0.000000 7.111530 8.050620 5.167919 7.195479 3.517581 3.991121 2.183627 3.514693 1.106526 2.192653 4.730106 5.745329 6.469693 6.997080 3.784691 5.039986 4.218911 2.490707 2.527411 3.848384 4.358638 0.000000 7.324295 7.294628 5.088034 6.890433 2.830966 3.404514 2.179116 2.837800 1.109363 2.181573 4.214233 4.968071 6.436009 6.369563 2.587903 4.234106 4.081223 3.089932 2.504246 2.672060 3.848384 1.778628 0.000000 6.588300 8.310740 4.786474 7.095671 3.422822 2.842833 2.842831 2.181186 2.181185 1.109940 4.654030 5.922611 6.125161 7.129722 4.035032 3.850419 2.666577 2.666595 3.850420 3.093951 2.500620 2.500617 3.093949 0.000000 8.036285 8.963531 5.984345 8.152382 3.996767 3.516888 3.516884 2.189853 2.189852 1.106451 5.469973 6.528789 7.387779 7.897538 4.143908 4.360060 3.841832 3.841848 4.360056 2.499031 2.537696 2.537696 2.499026 1.778997 0.000000 2.517441 5.111265 1.021843 3.256242 2.643390 2.916380 2.916514 4.226434 4.226527 4.417363 2.108680 3.325582 2.058904 3.850803 3.700740 3.416261 2.331899 2.332055 3.416456 4.980581 4.779424 4.779559 4.980669 4.118180 5.519060 0.000000 5.232596 2.718055 3.395782 3.416030 2.804687 3.910594 3.910517 4.972952 4.972898 5.662742 2.154184 1.090495 3.972312 2.190208 2.390197 3.752160 4.595540 4.595454 3.752011 4.775571 5.843069 5.842990 4.775519 6.216559 6.527772 4.245909 0.000000 2.567657 2.524192 3.272088 1.024858 5.301909 6.029888 6.029565 7.541979 7.541724 8.074442 3.788330 3.351562 2.067473 2.101836 5.778500 5.894906 5.896744 5.896378 5.894340 7.898318 8.159474 8.159068 7.898069 8.055544 9.160130 4.097021 4.259239 0.000000 1.3424748 0.3598916 0.3216632 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5850 LenP2D= 20017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.67D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.240533717156 -647.985437765979 0.255095951177 -648.495709229822 -0.510271463843 -648.587955300752 -0.092246070930 -648.621664932048 -0.033709631296 -648.629548572714 -0.007883640666 -648.630312406131 -0.000763833417 -648.630347943402 -0.000035537271 -648.630356662425 -0.000008719023 -648.630351255311 0.000005407114 -648.630351178039 0.000000077272 -648.630351484924 -0.000000306885 -648.630351601378 -0.000000116454 -648.630351630264 -0.000000028886 -648.630351631654 -0.000000001390 -648.630351631764 -0.000000000110 -648.630351631774 -0.000000000010 -648.630351631784 -0.000000000010 -648.630351632 18 6.459470485623e+02 -3.299809695106e+03 1.111416427084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34287727e+00 -3.08304601e-02 -1.16730876e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021880769 -0.064176857 0.000025000 -0.050768082 0.062533752 -0.000007367 -0.008074646 0.017120186 0.000060774 0.022765138 -0.003061687 0.000023527 -0.007408038 0.006716911 0.000008237 0.000609007 0.002467188 -0.007448165 0.000615753 0.002461807 0.007448425 0.004838906 -0.001875137 -0.007258248 0.004842015 -0.001875259 0.007258211 0.008519091 -0.000056525 -0.000000141 0.008857973 -0.010675353 -0.000006559 -0.008055755 0.016418266 -0.000033902 0.021194278 0.045309714 -0.000154650 0.028369087 -0.059636930 0.000074686 -0.003490189 -0.009570620 -0.000000382 -0.000713012 0.000133348 0.000547695 0.000198024 -0.002475965 0.001103279 0.000196471 -0.002473991 -0.001105132 -0.000713049 0.000134397 -0.000548191 -0.000971902 0.001340892 0.001223016 -0.000036024 -0.000272226 -0.000397864 -0.000035493 -0.000272614 0.000398077 -0.000971664 0.001341285 -0.001222584 -0.001625180 -0.001515821 -0.000000064 0.000504455 0.000205912 -0.000000125 -0.005218189 0.000306181 0.000003663 0.003074071 -0.000290700 0.000002677 0.005377721 0.001739847 0.000006106 0.064176857 0.015438260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.641013495125 -648.641020348626 -0.000006853501 -648.640966273376 0.000054075250 -648.641071859660 -0.000105586284 -648.641073621222 -0.000001761562 -648.641073766352 -0.000000145129 -648.641073794031 -0.000000027679 -648.641073795711 -0.000000001680 -648.641073795876 -0.000000000164 -648.641073795888 -0.000000000012 -648.641073795884 0.000000000004 -648.641073796 11 6.455017570358e+02 -3.286445334678e+03 1.104925136468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 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 -18.754278 -18.744257 -14.069033 -14.053287 -10.053440 -10.018578 -9.988239 -9.938534 -9.920400 -9.918449 -9.918438 -9.909829 -9.909823 -9.906960 -0.990505 -0.953988 -0.902380 -0.852218 -0.780375 -0.736411 -0.693463 -0.689933 -0.626027 -0.611550 -0.567908 -0.565260 -0.543812 -0.524746 -0.500487 -0.465361 -0.436815 -0.431187 -0.418015 -0.411425 -0.406733 -0.394792 -0.378634 -0.368524 -0.361861 -0.356282 -0.353075 -0.352674 -0.323637 -0.321215 -0.314895 -0.295915 -0.286975 -0.278516 -0.245634 -0.242840 -0.219110 -0.213189 -0.077818 -0.039105 0.028342 0.056372 0.067710 0.075221 0.081457 0.082462 0.095083 0.100615 0.108154 0.114466 0.124487 0.132712 0.148839 0.152885 0.160680 0.163327 0.168709 0.170828 0.173159 0.185482 0.190297 0.193146 0.197299 0.210395 0.211692 0.222443 0.235776 0.257145 0.275656 0.276803 0.278586 0.288395 0.290740 0.292556 0.297169 0.309928 0.319593 0.332667 0.340700 0.346580 0.354852 0.373090 0.390770 0.393471 0.410700 0.421703 0.432781 0.439319 0.457346 0.469442 0.469913 0.471402 0.480519 0.497613 0.516623 0.518852 0.530892 0.563345 0.615265 0.631529 0.637719 0.673989 0.696149 0.702207 0.715806 0.745563 0.774437 0.779572 0.788630 0.797526 0.821219 0.844457 0.855400 0.877738 0.914918 0.936388 0.937114 0.948952 0.958500 0.985721 1.017148 1.025579 1.045916 1.093517 1.095497 1.099761 1.143412 1.146975 1.155855 1.190841 1.200027 1.256031 1.306535 1.321135 1.363872 1.401286 1.411328 1.507482 1.643252 1.703184 22.338053 22.395634 22.472238 22.514160 22.575496 22.606575 22.652136 22.658281 22.669861 22.708377 31.433853 31.490891 41.527502 41.556725 29.117757 29.117513 22.043370 22.043839 15.958732 15.957741 15.955941 15.957129 15.952917 15.957415 15.958322 15.957909 15.958580 15.958475 2.269522 2.554202 2.196877 2.182743 1.394911 1.659154 1.492207 1.400215 1.658725 1.867061 1.362407 1.492969 1.493970 1.266013 1.438742 1.320310 1.307208 1.258809 1.343037 0.979843 1.038717 1.671891 1.955233 1.281760 2.065325 1.531641 1.154751 1.768936 1.211384 1.124273 1.507463 1.097420 1.389207 1.383018 2.166252 2.370568 1.761390 2.437087 1.919681 2.208948 1.330915 2.235579 1.156191 1.269189 0.964563 1.155294 1.153571 1.154441 1.135727 1.440023 1.425226 1.941681 1.608080 1.583996 1.463574 2.000097 1.427579 1.309425 1.524804 1.298341 1.239069 1.149082 1.235701 1.028709 1.674794 1.661116 1.201653 1.938078 1.317221 1.576854 1.485580 1.342185 1.373835 1.653958 1.587958 1.860199 2.285518 1.337189 1.692609 1.753742 1.461761 1.985875 2.120798 1.652629 2.519720 2.384539 1.899678 2.021901 3.027890 2.442675 2.056214 2.648899 2.379239 2.397252 1.934019 2.846585 2.937203 2.118818 2.267650 2.345250 2.294361 2.226910 1.438972 2.395302 2.502732 2.187205 2.563561 2.658386 2.788234 2.732592 2.783921 2.736228 2.922662 2.642935 2.938649 3.120101 2.898117 2.887848 2.925702 3.160374 2.895838 2.900307 2.837129 2.554449 2.827967 2.808198 2.733194 2.641928 2.688293 2.675719 2.730231 2.695298 2.783891 3.442233 2.730201 3.499480 2.838634 3.756238 5.112872 5.169642 57.404279 57.400829 57.409361 57.409005 57.412792 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H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85919 0.97478 0.85102 1.27634 1.03774 1.06532 0.42170 0.23501 0.39353 1.13253 0.85916 0.97558 0.85594 1.16951 1.17622 1.02643 0.32248 0.34931 0.38080 1.15911 0.83109 0.82391 0.75112 0.97898 0.99298 1.16167 0.14873 0.10877 0.46399 1.15921 0.83107 0.83420 0.71945 0.99575 0.97033 1.14830 0.21090 0.04676 0.46899 1.17429 0.81402 0.72076 0.61895 0.84221 0.92171 0.87009 -0.00309 0.19200 0.03120 1.17431 0.81421 0.72273 0.63681 0.87189 0.90164 0.87758 0.09484 0.18770 0.14991 1.17431 0.81421 0.72273 0.63682 0.87189 0.90163 0.87759 0.09483 0.18767 0.14995 1.17430 0.81425 0.72296 0.62623 0.85359 0.90954 0.89190 0.07411 0.19370 0.13581 1.17430 0.81425 0.72296 0.62623 0.85358 0.90955 0.89189 0.07412 0.19371 0.13578 1.17430 0.81429 0.72309 0.62383 0.90390 0.89973 0.85072 0.16261 0.18032 0.05414 1.17448 0.81391 0.77030 0.32042 0.94895 0.83448 0.75033 -0.10177 -0.17795 0.19511 1.17425 0.81411 0.74091 0.57626 0.88216 0.94210 0.83806 0.02837 0.19915 0.27117 1.17445 0.81438 0.79165 0.13829 0.84594 0.87420 0.78649 0.22940 0.07189 0.15717 1.17456 0.81406 0.79275 0.22889 0.92234 0.81423 0.74812 0.11821 0.04421 0.16940 0.51433 0.26635 0.51366 0.25752 0.51421 0.30180 0.51421 0.30179 0.51366 0.25752 0.51312 0.28638 0.51419 0.27490 0.51419 0.27490 0.51312 0.28638 0.51305 0.29432 0.51466 0.27500 0.48792 0.17473 0.50894 0.22972 0.48265 0.15581 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.247153 -0.247968 -0.420359 -0.384945 -0.182128 -0.431633 -0.431629 -0.396388 -0.396390 -0.386934 0.471735 -0.466543 0.116128 0.173225 0.219318 0.228814 0.183993 0.183998 0.228822 0.200502 0.210910 0.210912 0.200503 0.192634 0.210348 0.337346 0.261337 0.361546 0.00000 2.52104611e+00 -3.25238846e-02 -3.55769816e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4079 -0.0827 -0.0009 6.4084 -92.1421 -96.7632 -82.9483 3.5331 0.0009 -0.0003 -1.5242 -6.1453 7.6695 3.5331 0.0009 -0.0003 16.3123 20.2157 0.0029 49.6661 -27.3094 0.0049 -8.0152 -1.2442 -0.0049 0.0075 -3462.1140 -840.4857 -387.9316 152.8227 0.0804 -35.4486 -0.0881 0.1015 -0.0721 -876.5713 -631.4069 -190.4841 -0.0647 0.0547 -2.5288 0 -648.6410738 2.498E-9 2.497E-4 -1.1332255,-4.5688891,5.7021146,2.6267821,0.0006379,-0.0002326 C01[X(C10H14N2O2)] 2.5210461 -0.0325239 -0.0003558 @ 0.000063134 0.000547323 -0.000163104 -0.000004502 0.000319929 0.000098363 -0.000273168 -0.000822338 -0.000106806 -0.000647760 0.000821583 -0.000038494 -0.000072066 -0.000068846 -0.000013412 -0.000004183 -0.000063204 0.000114689 -0.000011442 -0.000059544 -0.000112051 -0.000093030 0.000013473 0.000117732 -0.000093555 0.000013341 -0.000120105 -0.000146493 0.000009855 -0.000000532 0.000232965 0.000914101 -0.000011293 0.000207271 -0.000204140 0.000079403 0.000449987 -0.000567354 0.000418112 0.000158431 -0.000982509 -0.000252274 -0.000003444 0.000032082 0.000003302 -0.000001459 -0.000002445 -0.000028837 0.000006679 0.000050294 -0.000040588 0.000007595 0.000048095 0.000040941 -0.000001624 -0.000002760 0.000028829 0.000030161 -0.000021289 -0.000046078 0.000025584 0.000022677 -0.000036043 0.000024468 0.000022472 0.000036034 0.000029383 -0.000021510 0.000046053 0.000057543 0.000043055 -0.000000082 0.000045341 -0.000014674 -0.000000045 0.000013280 0.000115363 -0.000001182 -0.000109071 0.000007057 0.000003936 0.000109974 -0.000150087 -0.000016470 180.11919999999992 AuxInfo=1/0/N:10,8,9,6,7,12,5,11,14,13,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s1s3s4;s2s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000266926 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:10,8,9,6,7,12,5,11,14,13,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s1s3s4;s2s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21918.inp" -scrdir="/scratch/" chk=000266926-Freq.chk nprocshared=4 mem=3GB #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 000266926 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000988 0.000250 0.004906 0.001146 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.701394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.3773339500 168 392 168 52 52 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 28 28 28 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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,6,7,12,5,11,14,13,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s1s3s4;s2s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689857 0.000000 2.343475 4.090591 0.000000 2.353769 2.336562 2.345075 0.000000 4.822952 4.989373 2.483949 4.277379 0.000000 5.201574 5.954587 3.079806 5.045058 1.559531 0.000000 5.201399 5.954446 3.079999 5.044963 1.559539 2.560615 0.000000 6.642238 7.300893 4.519295 6.542596 2.559232 1.547245 2.988614 0.000000 6.642102 7.300783 4.519429 6.542527 2.559244 2.988623 1.547246 2.553243 0.000000 6.934784 7.987565 4.881763 7.072323 2.998215 2.558638 2.558634 1.547060 1.547058 0.000000 3.636177 3.663155 1.397502 2.763479 1.517896 2.556030 2.556032 3.916978 3.916985 4.426312 0.000000 4.142109 2.435802 2.397330 2.425677 2.557065 3.633488 3.633374 4.921254 4.921176 5.554091 1.379533 0.000000 1.260553 3.655192 1.411750 1.398792 3.829237 4.400777 4.401395 5.886849 5.887313 6.283121 2.490558 2.881880 0.000000 3.695350 1.263940 2.829287 1.435628 3.900781 4.851034 4.850555 6.250712 6.250345 6.882218 2.479416 1.461462 2.541156 0.000000 5.706181 4.958194 3.376422 4.769177 1.107586 2.167514 2.167530 2.772433 2.772454 3.332678 2.118498 2.602582 4.603951 4.061583 0.000000 5.355569 5.663788 3.368635 4.958883 2.195394 1.106312 3.520522 2.195022 3.994514 3.520119 2.770909 3.547440 4.503302 4.666714 2.508653 0.000000 4.628213 6.282444 2.812022 4.968499 2.200829 1.110597 2.836485 2.177364 3.396107 2.833598 2.829108 4.079018 4.061966 5.092990 3.093100 1.779824 0.000000 4.627989 6.282284 2.812222 4.968377 2.200825 2.836484 1.110594 3.396109 2.177375 2.833612 2.829090 4.078893 4.062640 5.092493 3.093104 3.843581 2.660385 0.000000 5.355282 5.663530 3.368936 4.958718 2.195397 3.520517 1.106311 3.994500 2.195020 3.520113 2.770907 3.547233 4.504331 4.665860 2.508666 4.362284 3.843584 1.779822 0.000000 7.324418 7.294736 5.087903 6.890496 2.830948 2.179114 3.404499 1.109362 2.837797 2.181575 4.214220 4.968145 6.435560 6.369933 2.587872 2.504253 3.089924 4.081218 4.234081 0.000000 7.111752 8.050793 5.167723 7.195591 3.517568 2.183624 3.991114 1.106526 3.514692 2.192654 4.730100 5.745445 6.468978 6.997642 3.784665 2.527405 2.490693 4.218918 5.039975 1.778628 0.000000 7.111530 8.050621 5.167919 7.195480 3.517581 3.991121 2.183628 3.514693 1.106527 2.192654 4.730107 5.745329 6.469693 6.997081 3.784692 5.039987 4.218911 2.490707 2.527411 3.848384 4.358638 0.000000 7.324294 7.294628 5.088033 6.890433 2.830965 3.404513 2.179116 2.837800 1.109362 2.181573 4.214232 4.968071 6.436008 6.369563 2.587903 4.234105 4.081222 3.089932 2.504246 2.672059 3.848383 1.778628 0.000000 6.588300 8.310741 4.786474 7.095672 3.422822 2.842832 2.842832 2.181186 2.181185 1.109940 4.654030 5.922611 6.125161 7.129723 4.035032 3.850419 2.666577 2.666595 3.850420 3.093951 2.500620 2.500617 3.093949 0.000000 8.036286 8.963532 5.984345 8.152382 3.996767 3.516887 3.516885 2.189853 2.189852 1.106452 5.469973 6.528789 7.387779 7.897539 4.143908 4.360061 3.841832 3.841848 4.360056 2.499031 2.537695 2.537696 2.499027 1.778996 0.000000 2.517441 5.111266 1.021843 3.256242 2.643389 2.916380 2.916513 4.226434 4.226527 4.417362 2.108680 3.325582 2.058904 3.850803 3.700740 3.416261 2.331899 2.332055 3.416456 4.980581 4.779423 4.779560 4.980668 4.118180 5.519060 0.000000 5.232596 2.718055 3.395783 3.416030 2.804687 3.910595 3.910516 4.972953 4.972898 5.662742 2.154183 1.090495 3.972312 2.190208 2.390197 3.752159 4.595541 4.595454 3.752011 4.775571 5.843070 5.842990 4.775519 6.216559 6.527773 4.245909 0.000000 2.567657 2.524192 3.272089 1.024858 5.301910 6.029889 6.029565 7.541980 7.541725 8.074442 3.788330 3.351562 2.067474 2.101836 5.778501 5.894906 5.896745 5.896378 5.894341 7.898318 8.159475 8.159068 7.898069 8.055545 9.160131 4.097022 4.259239 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:10,8,9,6,7,12,5,11,14,13,3,4,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s3s5;s11;s1s3s4;s2s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3424749 0.3598916 0.3216632 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= 6328 NPrTT= 32214 LenC2= 5850 LenP2D= 20017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.67D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.248427710665 -648.322263158040 -0.073835447375 -648.430118118779 -0.107854960739 -647.685312995647 0.744805123132 -648.598171338641 -0.912858342994 -648.635522458756 -0.037351120115 -648.640471412594 -0.004948953838 -648.641072908125 -0.000601495531 -648.641112912847 -0.000040004722 -648.641114992621 -0.000002079775 -648.641071850745 0.000043141876 -648.641071749652 0.000000101094 -648.641072025981 -0.000000276329 -648.641072147494 -0.000000121513 -648.641072185836 -0.000000038342 -648.641072187720 -0.000000001884 -648.641072187823 -0.000000000103 -648.641072187865 -0.000000000043 -648.641072187865 0.000000000000 -648.641072188 19 6.455017651831e+02 -3.286445283762e+03 1.104925112441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.47D+02 9.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 9.13D+01 2.06D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 4.53D-01 9.18D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 4.07D-04 2.69D-03. 51 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.07D-07 5.25D-05. 7 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 4.39D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 6.71D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.920 -8.275 130.417 0.003 0.007 86.754 256.312 -39.639 289.997 0.002 0.048 132.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1254.800S Sat Mar 3 07:48:03 2018 -18.75428 -18.74426 -14.06903 -14.05329 -10.05344 -10.01858 -9.98824 -9.93853 -9.92040 -9.91845 -9.91844 -9.90983 -9.90982 -9.90696 -0.99051 -0.95399 -0.90238 -0.85222 -0.78038 -0.73641 -0.69346 -0.68993 -0.62603 -0.61155 -0.56791 -0.56526 -0.54381 -0.52475 -0.50049 -0.46536 -0.43681 -0.43119 -0.41802 -0.41143 -0.40673 -0.39479 -0.37863 -0.36852 -0.36186 -0.35628 -0.35308 -0.35267 -0.32364 -0.32121 -0.31490 -0.29592 -0.28697 -0.27852 -0.24563 -0.24284 -0.21911 -0.21319 -0.07782 -0.03910 0.02834 0.05637 0.06771 0.07522 0.08146 0.08246 0.09508 0.10062 0.10815 0.11447 0.12449 0.13271 0.14884 0.15289 0.16068 0.16333 0.16871 0.17083 0.17316 0.18548 0.19030 0.19315 0.19730 0.21040 0.21169 0.22244 0.23578 0.25715 0.27566 0.27680 0.27859 0.28839 0.29074 0.29256 0.29717 0.30993 0.31959 0.33267 0.34070 0.34658 0.35485 0.37309 0.39077 0.39347 0.41070 0.42170 0.43278 0.43932 0.45735 0.46944 0.46991 0.47140 0.48052 0.49761 0.51662 0.51885 0.53089 0.56335 0.61526 0.63153 0.63772 0.67399 0.69615 0.70221 0.71581 0.74556 0.77444 0.77957 0.78863 0.79753 0.82122 0.84446 0.85540 0.87774 0.91492 0.93639 0.93711 0.94895 0.95850 0.98572 1.01715 1.02558 1.04592 1.09352 1.09550 1.09976 1.14341 1.14697 1.15586 1.19084 1.20003 1.25603 1.30654 1.32113 1.36387 1.40129 1.41133 1.50748 1.64325 1.70318 22.33805 22.39563 22.47224 22.51416 22.57550 22.60658 22.65214 22.65828 22.66986 22.70838 31.43385 31.49089 41.52750 41.55672 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.247152 -0.247969 -0.420359 -0.384942 -0.182130 -0.431634 -0.431630 -0.396392 -0.396394 -0.386929 0.471746 -0.466550 0.116124 0.173225 0.219319 0.228814 0.183994 0.183999 0.228822 0.200502 0.210910 0.210912 0.200504 0.192633 0.210348 0.337346 0.261336 0.361546 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 O O N N C C C C C C C C C C -0.247152 -0.247969 -0.083013 -0.023396 0.037189 -0.018826 -0.018809 0.015021 0.015022 0.016052 0.471746 -0.205213 0.116124 0.173225 0.00000 -2.52096694e+00 3.82959886e-02 -1.66408481e-04 1.61920182e+02 -8.27529851e+00 1.30417180e+02 3.02344284e-03 6.71270936e-03 8.67542550e+01 -13.6424 -10.7591 -0.0005 0.0004 0.0008 6.6782 25.1709 70.4762 79.2359 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 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 24.8426 70.4031 79.1761 162.9525 183.2820 191.1051 216.3290 240.8651 266.5958 326.7677 364.7401 426.4596 434.2336 474.3717 508.1664 535.3872 568.5534 613.7775 634.8163 692.3875 701.0863 713.5261 769.8345 782.0944 786.8821 831.4032 842.0454 876.4933 890.2619 919.4259 931.7204 971.5398 982.2207 1029.5563 1048.4252 1048.7586 1070.2458 1111.0573 1130.2052 1165.4999 1179.8074 1206.4568 1231.2782 1257.7694 1260.5483 1288.9564 1299.4430 1315.5473 1323.0276 1334.0787 1339.3866 1342.0587 1347.8130 1357.0529 1377.8425 1455.8339 1458.1764 1462.4043 1463.6079 1470.4405 1475.4381 1603.9383 1659.2643 1674.5106 2959.6915 2962.9289 2967.8275 2973.2431 2973.9761 3000.4270 3034.4720 3036.2810 3040.3584 3040.5973 3050.4374 3203.5775 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