Gaussian 09 GINC-KIMIK2064 CBGUSER 000147598 EM64L-G09RevD.01 23-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 172.10049999999995 0 1 AuxInfo=1/0/N:12,10,8,7,9,11,13,5,3,4,6,1,2/E:(12,13)/CRV:7.3,9.2,12.1,13.1/rA:29O1O1N2NNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s7;s8;s3s9;s10;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9522.inp" -scrdir="/scratch/" chk=000147598.chk nprocshared=4 mem=3GB #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 000147598 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 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 5 5 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 6 6 11 13 6 13 27 13 28 29 8 9 14 15 10 16 17 11 18 19 12 20 21 22 23 24 25 26 1.2355 1.2349 1.4636 1.2963 1.3717 1.3963 1.0173 1.384 1.0136 1.0142 1.5301 1.5329 1.097 1.0969 1.5294 1.0965 1.0968 1.5252 1.097 1.0975 1.5204 1.0962 1.0963 1.0965 1.0966 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 13 13 13 28 1 1 2 8 8 8 9 9 14 7 7 7 10 10 16 7 7 7 11 11 18 8 8 8 12 12 20 3 3 3 9 9 22 10 10 10 24 24 25 3 3 4 3 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 27 27 28 29 29 2 4 4 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 4 5 5 117.7348 123.3027 120.5683 116.129 122.3149 121.1932 116.4913 125.987 114.2997 119.7132 113.4657 109.3968 108.7539 109.0998 109.1947 106.7087 111.1966 109.5827 109.4332 109.8862 109.4861 107.1671 114.9328 108.7821 108.7261 108.6225 108.798 106.6676 111.5052 109.9169 109.8226 109.0187 109.2422 107.2328 110.0336 110.4084 110.3926 109.1475 108.1409 108.6665 111.0072 110.2633 110.9878 108.0764 108.3088 108.0914 124.8446 125.5734 109.582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 13 13 27 27 6 6 27 27 28 28 29 29 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 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 13 13 6 6 6 6 13 13 13 13 13 13 13 13 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 11 11 11 12 12 12 12 12 12 12 12 12 9 22 23 4 5 1 2 1 2 3 5 3 5 3 4 3 4 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 176.5797 -62.878 57.2969 179.9996 0.0115 -179.9344 0.1263 -0.0259 -179.9652 -0.0628 179.927 -179.9751 0.0147 0.3518 -179.6379 -179.9434 0.0669 176.5264 -61.7924 55.4474 -61.3989 60.2824 177.5221 54.797 176.4783 -66.282 -177.5568 60.4341 -55.3619 60.2035 -61.8056 -177.6015 -56.0738 -178.0829 66.1212 -178.4927 -57.4748 60.2714 60.0031 -178.9791 -61.2328 -57.4447 63.5732 -178.6806 62.4527 -58.8467 -176.8993 -175.4519 63.2487 -54.8039 -59.7035 178.9972 60.9445 60.3589 -179.9004 -60.1537 -61.1816 58.559 178.3058 -178.0679 -58.3273 61.4195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5430 LenP2D= 17875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.40D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00238 0.00338 0.00357 0.00378 0.00449 0.00496 0.01277 0.01612 0.01630 0.02820 0.03071 0.03480 0.03485 0.03545 0.03565 0.03766 0.04793 0.04829 0.04850 0.04884 0.05538 0.05598 0.05629 0.06075 0.08317 0.08391 0.08455 0.08461 0.11019 0.11179 0.12205 0.12241 0.12275 0.12305 0.12958 0.13938 0.15091 0.15964 0.16001 0.16007 0.16306 0.21471 0.21565 0.21877 0.22108 0.22190 0.23061 0.23623 0.25167 0.27064 0.28912 0.29362 0.29529 0.29844 0.30482 0.31901 0.33888 0.33940 0.34012 0.34027 0.34055 0.34070 0.34099 0.34103 0.34141 0.34254 0.34276 0.34300 0.34492 0.35632 0.38332 0.43309 0.44982 0.45080 0.46589 0.51731 0.54313 0.69141 0.72096 0.79937 RFO step: Lambda=-3.64248303D-08. 1 2 3 0.00179232 0.00000267 0.00000000 0.00000206 0.00000128 0.00000128 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 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 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 2.43370 2.45607 2.79408 2.46938 2.64020 2.71700 1.93691 2.60662 1.91912 1.93444 2.91898 2.91585 2.09984 2.09304 2.92101 2.09920 2.09816 2.91283 2.09637 2.09289 2.91787 2.09606 2.09636 2.11051 2.10691 2.09106 2.08933 2.09125 2.08100 2.27002 1.99629 2.01687 2.07729 2.08707 2.11869 2.18944 2.01969 2.07406 1.97485 1.90757 1.91681 1.90814 1.89273 1.86020 1.97573 1.91302 1.90679 1.90505 1.90566 1.85360 1.97075 1.91668 1.91243 1.89990 1.89037 1.87088 1.97219 1.90398 1.90513 1.91246 1.91237 1.85394 1.91896 1.93879 1.92849 1.90154 1.90881 1.86626 1.93648 1.94745 1.93710 1.88130 1.87732 1.88138 1.96135 2.27432 2.04751 -3.10159 -0.99538 1.07296 -3.12695 0.00998 3.13953 -0.00244 0.00299 -3.13898 -3.13250 0.01309 0.00399 -3.13361 0.01106 -3.13539 3.13537 -0.01107 -3.13317 -1.00189 1.02248 -1.00248 1.12880 -3.13002 1.03243 -3.11947 -1.09511 -3.08495 1.07434 -0.97627 1.06786 -1.05603 -3.10664 -0.95385 -3.07774 1.15483 -3.13422 -1.00239 1.01643 1.01325 -3.13811 -1.11929 -1.00605 1.12578 -3.13858 1.12436 -1.00416 -3.03839 -3.02550 1.12917 -0.90506 -0.99684 -3.12536 1.12360 1.04418 -3.14081 -1.04210 -1.08289 1.01530 3.11402 -3.11053 -1.01233 1.08638 0.00002 -0.00002 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00015 -0.00001 -0.00016 0.00000 0.00006 -0.00001 0.00005 0.00000 -0.00010 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00011 0.00011 -0.00015 0.00002 -0.00019 0.00017 0.00004 -0.00004 -0.00011 0.00015 -0.00006 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00005 0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00006 0.00018 -0.00007 -0.00003 -0.00006 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00003 -0.00007 0.00156 0.00160 0.00173 0.00004 -0.00015 0.00043 0.00049 0.00006 0.00012 0.00013 0.00030 0.00051 0.00067 -0.00093 -0.00113 0.00006 -0.00014 0.00003 0.00005 0.00004 0.00000 0.00002 0.00001 0.00003 0.00006 0.00005 -0.00016 -0.00016 -0.00022 -0.00015 -0.00015 -0.00021 -0.00017 -0.00018 -0.00024 0.00009 0.00012 0.00010 0.00003 0.00006 0.00004 0.00008 0.00011 0.00009 -0.00008 -0.00024 -0.00024 -0.00004 -0.00020 -0.00021 -0.00003 -0.00020 -0.00020 -0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00004 -0.00007 -0.00006 -0.00005 -0.00005 0.00004 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00005 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00006 0.00002 0.00009 -0.00011 0.00009 0.00008 -0.00015 0.00004 0.00002 -0.00006 0.00002 -0.00002 -0.00007 0.00004 0.00001 0.00002 -0.00001 -0.00007 -0.00002 0.00004 0.00004 0.00003 0.00001 -0.00007 0.00001 0.00004 0.00005 -0.00004 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00009 -0.00007 -0.00018 0.00012 0.00000 0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00006 -0.00007 0.00139 0.00155 0.00144 -0.00021 -0.00007 0.00022 0.00024 0.00020 0.00022 -0.00017 -0.00029 -0.00015 -0.00027 -0.00102 -0.00088 0.00002 0.00016 0.00004 0.00003 0.00001 0.00009 0.00008 0.00006 0.00007 0.00005 0.00004 -0.00004 -0.00005 0.00003 -0.00005 -0.00006 0.00002 -0.00011 -0.00012 -0.00004 0.00005 0.00001 0.00005 0.00012 0.00008 0.00013 0.00004 0.00000 0.00004 0.00018 0.00013 0.00001 0.00013 0.00008 -0.00004 0.00013 0.00008 -0.00004 0.00002 0.00002 0.00000 0.00003 0.00003 0.00002 0.00003 0.00004 0.00002 0.00002 -0.00011 0.00000 -0.00016 -0.00002 0.00010 0.00000 0.00006 0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00018 0.00014 -0.00005 -0.00009 -0.00010 0.00025 -0.00012 0.00000 -0.00009 0.00009 -0.00005 0.00000 -0.00005 0.00004 0.00003 0.00004 0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00011 -0.00026 0.00009 -0.00006 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00011 0.00003 -0.00014 0.00295 0.00315 0.00317 -0.00017 -0.00022 0.00065 0.00073 0.00026 0.00035 -0.00004 0.00001 0.00036 0.00040 -0.00195 -0.00201 0.00008 0.00002 0.00006 0.00007 0.00005 0.00008 0.00009 0.00007 0.00010 0.00011 0.00009 -0.00020 -0.00021 -0.00019 -0.00020 -0.00022 -0.00019 -0.00028 -0.00029 -0.00027 0.00013 0.00012 0.00015 0.00015 0.00014 0.00016 0.00012 0.00011 0.00013 0.00011 -0.00011 -0.00023 0.00009 -0.00012 -0.00025 0.00010 -0.00011 -0.00024 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 2.43372 2.45597 2.79408 2.46922 2.64018 2.71709 1.93691 2.60667 1.91913 1.93439 2.91898 2.91583 2.09983 2.09303 2.92104 2.09919 2.09816 2.91288 2.09638 2.09288 2.91787 2.09605 2.09636 2.11049 2.10686 2.09106 2.08933 2.09125 2.08117 2.27016 1.99624 2.01678 2.07719 2.08732 2.11857 2.18944 2.01960 2.07414 1.97481 1.90758 1.91676 1.90817 1.89276 1.86023 1.97575 1.91298 1.90676 1.90507 1.90567 1.85361 1.97079 1.91664 1.91242 1.89991 1.89037 1.87088 1.97216 1.90399 1.90515 1.91246 1.91236 1.85395 1.91899 1.93890 1.92823 1.90162 1.90875 1.86635 1.93647 1.94745 1.93708 1.88131 1.87732 1.88138 1.96147 2.27434 2.04737 -3.09864 -0.99223 1.07613 -3.12712 0.00976 3.14017 -0.00171 0.00325 -3.13864 -3.13254 0.01310 0.00434 -3.13320 0.00910 -3.13740 3.13545 -0.01105 -3.13310 -1.00181 1.02253 -1.00240 1.12889 -3.12995 1.03253 -3.11936 -1.09502 -3.08516 1.07413 -0.97646 1.06766 -1.05624 -3.10683 -0.95413 -3.07803 1.15456 -3.13408 -1.00227 1.01658 1.01340 -3.13797 -1.11912 -1.00593 1.12589 -3.13845 1.12446 -1.00427 -3.03862 -3.02541 1.12904 -0.90531 -0.99674 -3.12547 1.12336 1.04415 -3.14084 -1.04213 -1.08292 1.01528 3.11400 -3.11056 -1.01236 1.08635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.007842 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038898e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 4 5 5 5 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 6 6 11 13 6 13 27 13 28 29 8 9 14 15 10 16 17 11 18 19 12 20 21 22 23 24 25 26 1.2879 1.2997 1.4786 1.3067 1.3971 1.4378 1.025 1.3794 1.0156 1.0237 1.5447 1.543 1.1112 1.1076 1.5457 1.1108 1.1103 1.5414 1.1094 1.1075 1.5441 1.1092 1.1093 1.1168 1.1149 1.1065 1.1056 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 6 6 13 13 13 28 1 1 2 8 8 8 9 9 14 7 7 7 10 10 16 7 7 7 11 11 18 8 8 8 12 12 20 3 3 3 9 9 22 10 10 10 24 24 25 3 3 4 3 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 27 27 28 29 29 2 4 4 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 4 5 5 119.2324 130.0625 114.379 115.5579 119.02 119.5803 121.392 125.4457 115.7196 118.8346 113.1508 109.2958 109.8253 109.3281 108.4456 106.5813 113.2011 109.6077 109.2509 109.1515 109.1862 106.2033 112.9157 109.8178 109.5744 108.8562 108.3103 107.1932 112.9979 109.0903 109.1562 109.5758 109.5706 106.223 109.9484 111.0843 110.4944 108.9501 109.3669 106.9286 110.952 111.5806 110.9874 107.7907 107.5623 107.7951 112.3773 130.3087 117.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 13 13 13 11 11 13 13 27 27 6 6 27 27 28 28 29 29 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 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 11 11 11 13 13 6 6 6 6 13 13 13 13 13 13 13 13 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 11 11 11 12 12 12 12 12 12 12 12 9 22 23 4 5 1 2 1 2 3 5 3 5 3 4 3 4 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 -177.7081 -57.0311 61.476 -179.1612 0.5718 179.8816 -0.1401 0.1712 -179.8505 -179.4791 0.7501 0.2285 -179.5423 0.6334 -179.6444 179.6435 -0.6344 -179.5172 -57.4038 58.5838 -57.438 64.6754 -179.337 59.154 -178.7326 -62.745 -176.7549 61.5553 -55.9363 61.184 -60.5058 -177.9974 -54.6515 -176.3413 66.1671 -179.5774 -57.4328 58.2373 58.0548 -179.8006 -64.1305 -57.6422 64.5024 -179.8275 64.4209 -57.5342 -174.0869 -173.3485 64.6965 -51.8563 -57.1148 -179.0698 64.3774 59.827 -179.9553 -59.7078 -62.0451 58.1727 178.4201 -178.2202 -58.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,10,8,7,9,11,13,5,3,4,6,1,2/E:(12,13)/CRV:7.3,9.2,12.1,13.1/rA:29O1O1N2NNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s7;s8;s3s9;s10;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.200984 0.000000 4.111848 2.612936 0.000000 2.191469 2.255140 2.387165 0.000000 4.448669 4.101649 2.383981 2.271731 0.000000 1.235455 1.234911 2.891299 1.371667 3.582459 0.000000 6.482271 4.447841 3.032942 5.237065 5.092177 5.298166 0.000000 7.622335 5.472570 4.416566 6.594859 6.564563 6.480528 1.530093 0.000000 6.389209 4.478448 2.448997 4.834548 4.292705 5.155451 1.532950 2.561078 0.000000 8.021269 5.926646 5.347199 7.277358 7.506421 6.984803 2.524399 1.529426 3.907499 0.000000 5.563138 4.020626 1.463593 3.696280 2.787747 4.350458 2.578221 3.939368 1.525157 5.100531 0.000000 9.289749 7.161578 6.714552 8.663857 8.927537 8.287457 3.878182 2.521035 5.080254 1.520396 6.417405 0.000000 3.501903 2.752068 1.296297 1.396347 1.384031 2.436087 4.261440 5.689239 3.654647 6.547487 2.363974 7.951037 0.000000 6.877978 5.006379 3.424301 5.516537 5.137519 5.717659 1.096955 2.158552 2.157249 2.771475 2.826270 4.185155 4.493371 0.000000 5.579787 3.518609 2.679001 4.591869 4.897759 4.446384 1.096864 2.150223 2.158399 2.708750 2.796516 4.123571 3.852295 1.760193 0.000000 8.533439 6.411734 5.030271 7.326694 6.993613 7.355790 2.160599 1.096512 2.821616 2.163880 4.255532 2.766978 6.286142 2.488842 3.058040 0.000000 7.524827 5.329390 4.528506 6.642608 6.788938 6.411578 2.158871 1.096758 2.770275 2.158962 4.195108 2.740687 5.820429 3.063180 2.517176 1.764976 0.000000 7.426173 5.564225 3.386819 5.754522 4.869633 6.191097 2.153171 2.799503 1.096976 4.223926 2.144291 5.239754 4.480875 2.485202 3.057793 2.614764 3.103477 0.000000 6.290499 4.314835 2.682166 4.929517 4.671023 5.088488 2.152816 2.759491 1.097472 4.161969 2.146920 5.155967 3.892873 3.056832 2.515116 3.119882 2.514939 1.760228 0.000000 7.285505 5.240267 5.124561 6.797407 7.343556 6.335744 2.747494 2.164065 4.167797 1.096235 5.185314 2.144672 6.257509 3.100743 2.472324 3.070854 2.515921 4.727028 4.329301 0.000000 8.350111 6.361634 5.598377 7.496145 7.562262 7.316521 2.768341 2.162887 4.217382 1.096265 5.257160 2.147557 6.721026 2.563013 3.044762 2.505014 3.066614 4.432343 4.716115 1.765102 0.000000 5.982881 4.603984 2.112766 4.033369 2.800874 4.815435 2.814551 4.247356 2.150720 5.253133 1.096539 6.637774 2.701161 2.618914 3.120807 4.459750 4.745699 2.485970 3.052085 5.401262 5.178769 0.000000 5.974378 4.620508 2.112636 4.004653 2.726010 4.810721 3.496515 4.697561 2.137800 5.992364 1.096626 7.215065 2.663859 3.791894 3.798607 4.873908 4.822298 2.415052 2.458295 6.138986 6.199424 1.781775 0.000000 9.213331 7.059363 6.808847 8.712543 9.114446 8.240799 4.192355 2.783718 5.220862 2.168741 6.604741 1.094748 8.063269 4.738433 4.343201 3.134502 2.550561 5.445312 5.062671 2.500145 3.066229 6.992791 7.327425 0.000000 9.722588 7.670903 7.446334 9.252629 9.641221 8.794262 4.677763 3.471820 5.999557 2.159235 7.251296 1.094533 8.633626 4.858535 4.783368 3.767180 3.746929 6.211885 6.124885 2.472038 2.473979 7.399597 8.114943 1.772023 0.000000 10.082939 7.933652 7.175577 9.272951 9.294312 9.022720 4.206788 2.781765 5.260915 2.168435 6.662569 1.094665 8.431748 4.404773 4.695784 2.577081 3.095895 5.189765 5.398539 3.063952 2.504734 6.822852 7.379019 1.774733 1.772124 0.000000 2.410429 3.170483 3.254450 1.017273 2.341040 2.082204 6.153308 7.551623 5.686283 8.237008 4.418798 9.645000 2.058095 6.349044 5.551009 8.244139 7.629848 6.537694 5.821976 7.766341 8.400672 4.634972 4.591989 9.718484 10.222531 10.237403 0.000000 5.422796 4.847366 2.687281 3.232495 1.013600 4.485941 4.968341 6.414514 4.030356 7.451917 2.521305 8.846511 2.107791 4.922915 4.994458 6.690001 6.706614 4.395267 4.526016 7.437366 7.450276 2.357094 2.268210 9.084724 9.609233 9.096945 3.353577 0.000000 4.410060 4.560549 3.284509 2.419169 1.014249 3.789596 6.063719 7.545706 5.303866 8.436124 3.801907 9.873667 2.097218 6.077275 5.802048 7.997355 7.761993 5.877355 5.648535 8.217277 8.470196 3.759898 3.683815 10.058886 10.554535 10.269645 2.040151 1.724306 0.000000 1.1942400 0.2950078 0.2439183 -13.97407 -10.02107 -9.92084 -9.87668 -9.87114 -9.86921 -9.86554 -9.86409 -1.17452 -0.99548 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1.14408 1.16918 1.18099 1.21362 1.22796 1.25594 1.26191 1.34469 1.36712 1.38118 1.47093 1.52041 1.64877 1.82480 22.38982 22.51122 22.57752 22.62266 22.66575 22.69596 22.70946 31.19756 31.41863 31.45880 31.55808 41.48854 41.60328 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 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 -18.79088 -18.78816 -14.24775 -14.09169 -14.03890 -13.97407 -10.02107 -9.92084 -9.87668 -9.87114 -9.86921 -9.86554 -9.86409 -1.17452 -0.99548 -0.95114 -0.87174 -0.81733 -0.72072 -0.69794 -0.68031 -0.63636 -0.58578 -0.55233 -0.53098 -0.51282 -0.50916 -0.50558 -0.50187 -0.48188 -0.44161 -0.43069 -0.41576 -0.40697 -0.37678 -0.37045 -0.35903 -0.33629 -0.33428 -0.31294 -0.29125 -0.27704 -0.27494 -0.27133 -0.26702 -0.26385 -0.26280 -0.25798 -0.23950 -0.20903 -0.18988 -0.09302 0.00040 0.00783 0.04676 0.07826 0.09712 0.10063 0.10808 0.11352 0.12616 0.13190 0.15210 0.16263 0.16462 0.16928 0.17690 0.18470 0.19080 0.19595 0.19694 0.20101 0.21137 0.22048 0.23963 0.24358 0.24844 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0.00381 -0.00840 0.00205 0.01146 -0.02124 -0.02853 -0.11427 -0.00435 -0.06081 -0.05869 -0.04249 0.02896 0.05526 0.04012 0.03074 -0.01883 -0.01832 -0.00847 0.01498 -0.03969 -0.00707 -0.01212 0.00906 -0.03896 0.00093 0.00818 0.00915 0.00486 -0.00583 0.02202 -0.00367 -0.00265 0.11118 0.00031 0.97309 -0.05091 -0.30122 -1.15518 -0.45792 -0.93184 0.54081 0.28211 0.23954 -0.08386 -0.01147 0.03990 -0.05432 0.18454 -0.14533 0.10278 0.09060 -0.03318 0.46478 -0.07386 0.13931 0.17598 -0.69482 -0.70304 -0.00144 0.38947 -0.55518 -0.50876 -0.48096 0.02599 -0.08312 0.24232 -0.03100 -0.05712 -0.03300 -0.34964 -0.03420 0.08632 -0.02477 -0.14199 0.10960 -0.27635 -0.38909 0.02301 -0.43614 -0.01781 0.13967 0.06907 -0.05564 0.07062 0.10218 -0.02026 -0.11037 0.21183 -0.24582 -0.35536 0.20094 0.01948 -0.19827 -0.29171 -0.72006 -0.31178 0.27454 1.44338 -0.63048 -0.30257 1.03457 -1.11082 -0.99369 -0.36439 -0.91834 0.31267 -1.35631 -0.64873 -0.19306 0.05500 0.19401 0.02365 0.22307 0.16314 -0.00765 0.01113 0.04366 -0.45979 -0.12620 -0.07661 -0.28401 0.56243 -0.06041 0.24860 -0.59031 0.18122 -0.34246 0.15676 0.01797 0.10773 0.11255 0.00714 -0.04230 -0.02954 -0.01334 -0.00236 -0.00802 0.01192 -0.02143 -0.02358 0.01261 -0.00133 0.00040 0.00870 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13262 0.85892 0.98336 0.89618 1.06090 1.17294 1.11082 0.28481 0.33052 0.38388 1.13269 0.85878 0.99493 0.89604 0.94149 1.32422 1.05754 0.19040 0.38224 0.34503 1.15968 0.83039 0.87837 0.71936 0.92686 1.08302 0.93696 0.00114 0.20521 0.28013 1.15908 0.83110 0.82986 0.71289 1.01645 0.89710 1.21640 0.16347 0.06800 0.44047 1.15902 0.83144 0.81436 0.73628 0.98492 0.97600 1.20901 0.21328 0.22313 0.54749 1.15952 0.83073 0.91163 0.46744 0.99267 0.95540 1.02496 0.07539 0.20109 0.26531 1.17425 0.81423 0.72570 0.60002 0.88258 0.90989 0.88499 0.07896 0.15950 0.13546 1.17427 0.81422 0.72675 0.59597 0.88103 0.89572 0.89582 0.08999 0.12553 0.15589 1.17427 0.81413 0.72745 0.60695 0.86442 0.90297 0.90560 0.06763 0.15617 0.18087 1.17426 0.81426 0.72628 0.58889 0.87982 0.89858 0.89625 0.07884 0.15095 0.15893 1.17428 0.81420 0.73358 0.64516 0.88353 0.83882 0.93860 0.10489 0.13415 0.22322 1.17422 0.81433 0.72687 0.66830 0.88781 0.91886 0.91546 0.15684 0.22312 0.21787 1.17431 0.81454 0.78324 0.12038 0.90635 0.81693 0.85196 0.00221 0.04553 0.16911 0.51988 0.30431 0.51437 0.24716 0.51962 0.29678 0.51844 0.28795 0.51906 0.29842 0.51631 0.27004 0.51878 0.27354 0.51971 0.28392 0.51887 0.26995 0.52044 0.26769 0.51565 0.27124 0.51641 0.26762 0.51599 0.27523 0.48788 0.18243 0.49002 0.14802 0.49851 0.20553 -2.4688 6.4485 -1.6521 7.0999 -69.0159 -78.8367 -79.5108 -17.0982 4.4436 -1.3188 6.7719 -3.0489 -3.7230 -17.0982 4.4436 -1.3188 -120.7986 36.1192 4.2244 -9.2461 63.1054 -19.0057 -18.8521 -6.3473 -7.2237 5.6740 -4438.4145 -1025.6457 -179.4512 -146.5644 44.6943 -61.3847 -15.2500 -9.7178 -4.4748 -973.1071 -775.3155 -204.4037 -26.8882 15.1421 24.3215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,10,8,7,9,11,13,5,3,4,6,1,2/E:(12,13)/CRV:7.3,9.2,12.1,13.1/rA:29O1O1N2NNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s7;s8;s3s9;s10;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299826 0.000000 4.527724 4.216816 0.000000 2.274258 2.322222 2.281510 0.000000 4.244376 2.715880 2.437674 2.406212 0.000000 1.287857 1.299698 3.636173 1.397135 2.974082 0.000000 7.083013 7.061347 3.041493 5.045611 5.121660 6.398325 0.000000 8.290746 8.493259 4.428556 6.368715 6.626779 7.732146 1.544656 0.000000 6.930083 6.648559 2.473295 4.733953 4.441582 6.105773 1.543001 2.576993 0.000000 8.812823 9.194881 5.426331 7.095723 7.557519 8.378812 2.580021 1.545732 3.959979 0.000000 5.946637 5.305477 1.478562 3.674157 2.930850 4.953147 2.570790 3.952769 1.541405 5.150355 0.000000 10.137418 10.648086 6.811644 8.486258 9.022055 9.777808 3.959244 2.576513 5.153504 1.544072 6.492698 0.000000 3.662386 2.949590 1.306739 1.437773 1.379362 2.570010 4.241572 5.683217 3.699305 6.581464 2.404329 8.013141 0.000000 7.431985 7.184462 3.458654 5.386985 5.141108 6.661995 1.111185 2.180606 2.179575 2.805159 2.825779 4.248130 4.477031 0.000000 6.192925 6.416902 2.646913 4.309457 4.833514 5.630301 1.107587 2.184762 2.165428 2.825460 2.758948 4.260213 3.770185 1.778743 0.000000 9.169754 9.183928 5.039268 7.140048 7.092830 8.517817 2.184392 1.110848 2.806992 2.179427 4.261238 2.803637 6.293461 2.544708 3.101446 0.000000 8.196845 8.598432 4.527110 6.368446 6.878495 7.738471 2.179365 1.110299 2.810400 2.179470 4.227406 2.800725 5.816509 3.096137 2.532104 1.776255 0.000000 7.938851 7.470776 3.422485 5.703458 5.059953 7.044447 2.184531 2.842004 1.109352 4.272805 2.170689 5.309680 4.544954 2.518127 3.087497 2.618491 3.187221 0.000000 6.860661 6.819632 2.679654 4.774136 4.836041 6.154515 2.180021 2.793377 1.107510 4.243776 2.162208 5.258648 3.935036 3.095501 2.536680 3.103199 2.569674 1.784262 0.000000 8.117448 8.711672 5.218416 6.595412 7.367075 7.810524 2.801373 2.177398 4.244374 1.109185 5.249335 2.182227 6.290473 3.117450 2.591902 3.092884 2.533829 4.800487 4.445339 0.000000 9.102129 9.294201 5.671957 7.346762 7.571995 8.587045 2.808779 2.178371 4.244724 1.109344 5.280252 2.182278 6.737865 2.576138 3.153910 2.532121 3.093461 4.445622 4.775002 1.774390 0.000000 6.296895 5.402539 2.149779 4.065692 2.893673 5.224533 2.792571 4.250635 2.177462 5.269993 1.116834 6.684289 2.726846 2.587634 3.063851 4.478140 4.773881 2.527733 3.084463 5.416955 5.162834 0.000000 6.291930 5.435133 2.140919 4.062928 2.949915 5.233834 3.522782 4.753797 2.181466 6.076317 1.114928 7.329015 2.745727 3.803845 3.802122 4.903362 4.917782 2.448641 2.521663 6.247903 6.239758 1.793189 0.000000 10.080258 10.756511 6.907507 8.511206 9.238656 9.805745 4.280161 2.843351 5.312664 2.197844 6.698901 1.106541 8.137457 4.811153 4.475801 3.167332 2.614363 5.542666 5.183938 2.547560 3.108378 7.061403 7.474404 0.000000 10.629890 11.227178 7.578261 9.106481 9.732495 10.339299 4.778953 3.540285 6.093624 2.205084 7.347269 1.105627 8.719054 4.934562 4.952300 3.819702 3.818113 6.293347 6.252579 2.531669 2.530596 7.457627 8.245678 1.787304 0.000000 10.894019 11.236558 7.257919 9.109414 9.403654 10.438800 4.284541 2.843008 5.311773 2.198370 6.722525 1.106644 8.489964 4.477229 4.825117 2.616823 3.161280 5.234815 5.469488 3.108724 2.549450 6.866713 7.466444 1.785523 1.787437 0.000000 2.389879 3.206510 2.394314 1.024968 3.307291 2.045664 4.783924 5.951727 4.630952 6.604010 3.872782 7.918743 2.095066 5.274569 3.923344 6.815712 5.834089 5.684414 4.521803 6.013351 6.972770 4.406789 4.382232 7.854179 8.515459 8.615410 0.000000 5.257120 3.663695 2.719543 3.331558 1.015557 3.989403 5.000957 6.497936 4.194219 7.504533 2.659774 8.952415 2.071983 4.909722 4.931919 6.814239 6.837102 4.610152 4.721428 7.460162 7.443755 2.417831 2.507451 9.233579 9.701658 9.219859 4.147451 0.000000 3.893812 1.953125 3.318542 2.573747 1.023663 2.615370 6.069915 7.578965 5.450256 8.443318 3.950267 9.923624 2.084365 6.064755 5.695657 8.084929 7.816156 6.083558 5.804761 8.180026 8.441721 3.875587 3.931174 10.134525 10.593132 10.348111 3.586626 1.778276 0.000000 1.5449330 0.2234146 0.2014351 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5281 LenP2D= 17319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.61D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -644.299535742980 -644.367639480565 -0.068103737585 -644.347494895757 0.020144584807 -642.483178210620 1.864316685137 -642.483146736051 0.000031474570 -641.839107601388 0.644039134663 -642.405003475155 -0.565895873768 -630.646383657853 11.758619817302 -644.458280802595 -13.811897144742 -644.582057671736 -0.123776869141 -644.684592777928 -0.102535106192 -644.756907611701 -0.072314833773 -644.795481132396 -0.038573520695 -644.841780102029 -0.046298969632 -644.845151640721 -0.003371538692 -644.845496333373 -0.000344692652 -644.845517144752 -0.000020811378 -644.845518065891 -0.000000921139 -644.845518299714 -0.000000233823 -644.845518311780 -0.000000012066 -644.845518313003 -0.000000001223 -644.845518313101 -0.000000000098 -644.845518313087 0.000000000013 -644.845518313 23 6.428572382249e+02 -3.122341338098e+03 1.026757780163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.71309395e-01 2.53704774e+00 -6.49990351e-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 26 27 28 29 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.065487239 -0.048516115 -0.007275551 0.051717343 -0.014820888 0.014346123 -0.000647950 -0.007827624 0.000505904 0.002109555 0.028125162 -0.003979896 -0.014662134 0.016168881 -0.006214554 0.001622670 0.014234987 -0.001786536 -0.005280285 0.000839561 0.002816913 -0.006986797 -0.000089061 -0.006184719 0.005062854 -0.002579882 0.001322589 0.002482190 0.002109362 0.004503790 0.002976936 -0.007106195 0.002714130 0.004597846 -0.004146514 -0.002507145 0.024019646 0.016862163 0.002512902 0.001088878 0.002892861 -0.008717558 -0.005721221 -0.004029811 -0.000326546 0.006302912 0.006210944 0.001357798 -0.000228160 -0.002571603 0.007627076 0.004426524 0.007938504 0.000971369 -0.001866549 -0.002369470 0.006069594 -0.006163451 -0.004667009 -0.001226847 -0.000949861 0.002654913 -0.007680690 0.000914744 0.006823348 -0.010575889 -0.004041251 0.010905001 0.005700139 0.000267954 -0.002532674 0.006805182 0.005560620 -0.005496242 -0.002749047 0.005346452 0.005237712 0.001141510 -0.006673132 -0.016601383 0.001206548 0.004057058 -0.001791723 0.001162080 -0.003846153 0.004142797 -0.001538667 0.065487239 0.012676229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.884839068505 -644.884871835303 -0.000032766799 -644.884871997789 -0.000000162485 -644.884871877075 0.000000120714 -644.884872141318 -0.000000264243 -644.884872153478 -0.000000012160 -644.884872155370 -0.000000001892 -644.884872155427 -0.000000000058 -644.884872155459 -0.000000000032 -644.884872155442 0.000000000018 -644.884872155 10 6.419027463048e+02 -3.063305554198e+03 9.975153540005e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 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 -18.811340 -18.809666 -14.252442 -14.099957 -14.034478 -13.990922 -10.034149 -9.935492 -9.892217 -9.885926 -9.884022 -9.882981 -9.877653 -1.139550 -0.973749 -0.937841 -0.867045 -0.818341 -0.726747 -0.702356 -0.670084 -0.628930 -0.589739 -0.568043 -0.527143 -0.517159 -0.509448 -0.506690 -0.496897 -0.482904 -0.452952 -0.433725 -0.416635 -0.409966 -0.378888 -0.373931 -0.364640 -0.343405 -0.338942 -0.321213 -0.300327 -0.285645 -0.283401 -0.279888 -0.279092 -0.272325 -0.270824 -0.267596 -0.255213 -0.222926 -0.211638 -0.122510 -0.006278 0.016471 0.038056 0.068670 0.085825 0.089098 0.094424 0.102449 0.118033 0.120914 0.135874 0.142037 0.147928 0.155034 0.163100 0.168440 0.173922 0.180670 0.182221 0.185554 0.193758 0.202221 0.216231 0.228175 0.234950 0.240420 0.243060 0.248677 0.262539 0.275698 0.279887 0.286185 0.303656 0.310551 0.314980 0.321401 0.340314 0.351944 0.355855 0.375931 0.382464 0.397972 0.409148 0.415880 0.435417 0.447892 0.451546 0.459718 0.463444 0.473300 0.496569 0.496902 0.531950 0.541889 0.550077 0.556341 0.595543 0.617693 0.629394 0.655532 0.668737 0.695026 0.718654 0.732282 0.774853 0.792907 0.823385 0.850531 0.870180 0.882226 0.894493 0.943150 0.951515 0.985831 0.997146 1.012162 1.022864 1.041451 1.061027 1.080041 1.083229 1.086275 1.089350 1.138868 1.147289 1.147876 1.186515 1.217846 1.236832 1.246021 1.301930 1.346810 1.393581 1.457608 1.498547 1.601431 1.765080 22.363764 22.493106 22.563352 22.607767 22.645570 22.673966 22.686978 31.191085 31.405029 31.452091 31.542972 41.446602 41.556336 29.116631 29.116881 22.049809 22.044107 22.046175 22.046739 15.959941 15.958807 15.957454 15.958951 15.958437 15.958030 15.957751 2.440916 2.768626 2.038510 2.128848 1.998708 1.434149 1.571576 1.736700 1.644071 1.714228 1.523299 1.826872 1.478571 1.198462 2.083560 1.710161 1.961351 1.759075 1.917296 1.085688 0.967624 1.133616 1.165376 1.147762 1.258545 1.181528 1.099855 1.207878 1.294647 2.113069 2.228000 1.307867 1.497737 1.154840 1.901104 2.542295 1.838081 1.761170 2.787653 2.087365 3.653016 1.430008 1.459894 1.281618 2.064982 1.082070 1.073158 1.367398 1.486829 1.730437 1.108263 1.221383 1.275355 1.956108 1.377913 1.382982 1.333863 1.156623 1.287456 1.350935 1.190886 2.105958 1.753699 1.516036 1.350944 1.749285 1.528447 1.433938 1.246537 1.245926 1.474973 1.248382 1.733864 1.225599 2.139689 1.501431 1.796699 1.991684 1.668125 1.645960 2.214996 1.852920 2.294366 2.189167 2.468519 2.430445 2.085526 1.954251 2.253239 2.116208 2.632175 2.611202 2.429028 2.640388 1.953810 2.352339 2.127727 2.239302 2.298052 2.328849 2.269495 2.470611 2.272033 2.257706 2.527644 2.700518 3.073233 2.787429 2.872094 3.066232 2.995984 2.762981 3.079884 3.074160 2.697340 2.824959 2.912843 2.868838 2.707508 2.671144 2.628865 2.674112 2.780718 2.562214 2.646494 2.577196 2.749568 2.682543 3.407692 3.032984 2.877955 3.586539 3.492097 3.191416 4.960641 5.342396 57.398666 57.415500 57.411052 57.404958 57.391356 57.379274 57.372729 80.083696 80.065341 80.071575 80.070897 105.850262 105.837018 6.419027463048D+02 PT5294.100S 2017-07-23T20:43:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.214953 -0.123365 -0.021125 -0.334816 -0.694922 0.115876 -0.365568 -0.355192 -0.400461 -0.367050 -0.490437 -0.703671 0.315443 0.175810 0.238474 0.183608 0.193615 0.182523 0.213649 0.207681 0.196376 0.211180 0.211863 0.213118 0.215966 0.208772 0.329681 0.361966 0.295960 0.00000 -13.99092 -10.03415 -9.93549 -9.89222 -9.88593 -9.88402 -9.88298 -9.87765 -1.13955 -0.97375 -0.93784 -0.86704 -0.81834 -0.72675 -0.70236 -0.67008 -0.62893 -0.58974 -0.56804 -0.52714 -0.51716 -0.50945 -0.50669 -0.49690 -0.48290 -0.45295 -0.43373 -0.41663 -0.40997 -0.37889 -0.37393 -0.36464 -0.34341 -0.33894 -0.32121 -0.30033 -0.28565 -0.28340 -0.27989 -0.27909 -0.27233 -0.27082 -0.26760 -0.25521 -0.22293 -0.21164 -0.12251 -0.00628 0.01647 0.03806 0.06867 0.08582 0.08910 0.09442 0.10245 0.11803 0.12091 0.13587 0.14204 0.14793 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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 29 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13278 0.85879 0.99417 0.91860 1.29384 0.88086 1.11216 0.42126 0.21210 0.38192 1.13273 0.85885 0.98752 0.92414 1.14728 1.10131 1.05210 0.35980 0.32129 0.35820 1.15967 0.83047 0.87105 0.74080 0.92683 1.03859 0.97737 0.03178 0.23858 0.31133 1.15925 0.83098 0.83808 0.73950 0.89282 1.02334 1.15587 0.07135 0.21746 0.38986 1.15904 0.83140 0.81889 0.73007 1.02614 0.99020 1.14538 0.25601 0.24226 0.46443 1.15968 0.83068 0.90583 0.54913 0.93935 0.96824 0.99427 0.17494 0.09086 0.24859 1.17430 0.81425 0.72469 0.61114 0.87632 0.89694 0.88314 0.08201 0.15133 0.14338 1.17432 0.81425 0.72510 0.61183 0.87080 0.88984 0.88904 0.08266 0.12784 0.15718 1.17431 0.81417 0.72603 0.61996 0.85680 0.89607 0.90119 0.06827 0.15896 0.17630 1.17431 0.81428 0.72456 0.60691 0.86709 0.89126 0.89034 0.07474 0.15181 0.16114 1.17434 0.81424 0.73111 0.66119 0.87394 0.82922 0.92705 0.10768 0.13078 0.21457 1.17427 0.81436 0.72505 0.68404 0.87700 0.91389 0.90765 0.15679 0.22635 0.21551 1.17439 0.81457 0.78556 0.13528 0.89459 0.80389 0.84230 0.03062 0.02674 0.15925 0.51355 0.31063 0.51133 0.26784 0.51353 0.30633 0.51322 0.29865 0.51338 0.29742 0.51199 0.27860 0.51396 0.28960 0.51417 0.29265 0.51102 0.28771 0.51210 0.26627 0.51089 0.27904 0.51136 0.27330 0.51094 0.28044 0.47484 0.15754 0.49130 0.15987 0.47036 0.16094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.206475 -0.243227 -0.126473 -0.318521 -0.663843 0.138454 -0.357480 -0.342861 -0.392062 -0.356451 -0.464119 -0.694916 0.332797 0.175814 0.220826 0.180134 0.188124 0.189200 0.209404 0.196437 0.193179 0.201263 0.221628 0.210067 0.215338 0.208616 0.367620 0.348831 0.368698 0.00000 1.00460728e+00 1.36128687e+00 -1.64112124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5535 3.4600 -0.4171 4.3204 -101.5269 -74.6214 -79.7744 -10.7559 -1.2397 -3.5761 -16.2194 10.6862 5.5331 -10.7559 -1.2397 -3.5761 124.6479 -5.6810 20.2038 5.8350 41.3978 15.2385 0.3722 -10.8916 -1.6818 8.1607 -6576.8906 -797.9194 -219.4774 -179.8304 -258.9627 -57.5188 -19.6836 -162.1518 -4.6065 -1149.4992 -1001.3263 -164.6321 -23.2344 -31.3034 2.5708 0 -644.8848722 4.092E-9 2.185E-5 -12.0587019,7.9449412,4.1137607,-7.9967558,-0.9216538,-2.6587129 C01 [X(C7H16N4O2)] 1.0046073 1.3612869 -0.1641121 @ -0.000009716 -0.000015308 0.000006801 0.000000054 -0.000018245 0.000006239 -0.000061574 -0.000015443 -0.000015197 -0.000080410 -0.000014138 -0.000004793 -0.000001631 -0.000044926 -0.000042982 0.000040320 0.000053895 -0.000014886 -0.000004729 0.000004737 -0.000003609 0.000004386 -0.000001044 0.000004569 -0.000004612 -0.000011013 0.000012293 -0.000001747 -0.000005958 -0.000012234 0.000037227 0.000041560 -0.000028066 -0.000001393 -0.000005026 -0.000007349 0.000096185 0.000017158 0.000044250 0.000000575 0.000002449 0.000002667 0.000003011 0.000000123 -0.000000321 -0.000003848 -0.000004122 0.000000126 -0.000000568 -0.000007208 -0.000002995 0.000006473 -0.000000877 0.000005866 0.000003792 -0.000004785 -0.000000419 -0.000000029 0.000000311 -0.000008432 0.000000231 0.000002058 -0.000003610 -0.000011944 -0.000009780 0.000025102 0.000001751 -0.000008835 0.000020622 -0.000001294 -0.000008076 -0.000008306 -0.000002621 -0.000001604 -0.000010395 -0.000001197 -0.000004331 -0.000005606 0.000005849 0.000001072 -0.000005674 -0.000009514 0.000025348 0.000034309 -0.000003029 0.000032008 0.000012029 172.10049999999995 AuxInfo=1/0/N:12,10,8,7,9,11,13,5,3,4,6,1,2/E:(12,13)/CRV:7.3,9.2,12.1,13.1/rA:29O1O1N2NNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s7;s8;s3s9;s10;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000147598 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.10049999999995 0 1 AuxInfo=1/0/N:12,10,8,7,9,11,13,5,3,4,6,1,2/E:(12,13)/CRV:7.3,9.2,12.1,13.1/rA:29O1O1N2NNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s7;s8;s3s9;s10;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25894.inp" -scrdir="/scratch/" chk=000147598-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 000147598 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 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000139 0.000040 0.080017 0.025881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.857090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.0025876072 162 376 162 51 51 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,10,8,7,9,11,13,5,3,4,6,1,2/E:(12,13)/CRV:7.3,9.2,12.1,13.1/rA:29O1O1N2NNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s7;s8;s3s9;s10;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299826 0.000000 4.527724 4.216816 0.000000 2.274258 2.322222 2.281510 0.000000 4.244376 2.715880 2.437673 2.406213 0.000000 1.287857 1.299698 3.636174 1.397136 2.974082 0.000000 7.083013 7.061348 3.041494 5.045611 5.121660 6.398326 0.000000 8.290746 8.493260 4.428557 6.368715 6.626779 7.732146 1.544656 0.000000 6.930083 6.648559 2.473295 4.733953 4.441582 6.105773 1.543002 2.576993 0.000000 8.812823 9.194881 5.426331 7.095723 7.557519 8.378812 2.580020 1.545732 3.959979 0.000000 5.946636 5.305477 1.478562 3.674157 2.930850 4.953148 2.570791 3.952769 1.541406 5.150354 0.000000 10.137418 10.648086 6.811644 8.486258 9.022055 9.777809 3.959244 2.576513 5.153505 1.544072 6.492699 0.000000 3.662386 2.949590 1.306739 1.437773 1.379362 2.570010 4.241572 5.683217 3.699305 6.581464 2.404329 8.013142 0.000000 7.431985 7.184462 3.458654 5.386985 5.141107 6.661995 1.111185 2.180606 2.179575 2.805159 2.825779 4.248131 4.477031 0.000000 6.192925 6.416902 2.646913 4.309457 4.833513 5.630301 1.107587 2.184763 2.165427 2.825460 2.758947 4.260213 3.770184 1.778743 0.000000 9.169754 9.183928 5.039268 7.140048 7.092830 8.517818 2.184392 1.110847 2.806992 2.179427 4.261238 2.803637 6.293461 2.544708 3.101446 0.000000 8.196845 8.598431 4.527110 6.368445 6.878495 7.738471 2.179365 1.110299 2.810400 2.179470 4.227406 2.800725 5.816509 3.096136 2.532103 1.776255 0.000000 7.938850 7.470775 3.422484 5.703457 5.059952 7.044446 2.184531 2.842004 1.109352 4.272804 2.170689 5.309680 4.544953 2.518126 3.087496 2.618491 3.187221 0.000000 6.860661 6.819632 2.679654 4.774136 4.836041 6.154515 2.180022 2.793377 1.107509 4.243775 2.162208 5.258648 3.935036 3.095500 2.536679 3.103198 2.569674 1.784261 0.000000 8.117449 8.711672 5.218417 6.595412 7.367076 7.810525 2.801373 2.177399 4.244374 1.109185 5.249335 2.182227 6.290474 3.117450 2.591903 3.092884 2.533828 4.800487 4.445339 0.000000 9.102129 9.294201 5.671957 7.346761 7.571995 8.587045 2.808778 2.178371 4.244724 1.109343 5.280252 2.182278 6.737865 2.576139 3.153911 2.532121 3.093460 4.445622 4.775002 1.774390 0.000000 6.296895 5.402539 2.149778 4.065692 2.893673 5.224534 2.792572 4.250635 2.177462 5.269993 1.116833 6.684289 2.726846 2.587634 3.063851 4.478140 4.773881 2.527732 3.084463 5.416956 5.162834 0.000000 6.291930 5.435132 2.140918 4.062928 2.949914 5.233835 3.522782 4.753798 2.181466 6.076316 1.114928 7.329016 2.745726 3.803845 3.802122 4.903362 4.917783 2.448641 2.521663 6.247904 6.239758 1.793189 0.000000 10.080257 10.756510 6.907506 8.511205 9.238655 9.805745 4.280160 2.843351 5.312663 2.197844 6.698901 1.106541 8.137457 4.811153 4.475801 3.167331 2.614363 5.542666 5.183937 2.547560 3.108378 7.061403 7.474404 0.000000 10.629891 11.227179 7.578262 9.106481 9.732495 10.339300 4.778953 3.540285 6.093624 2.205084 7.347269 1.105627 8.719055 4.934563 4.952301 3.819702 3.818113 6.293347 6.252579 2.531669 2.530596 7.457627 8.245678 1.787304 0.000000 10.894019 11.236558 7.257919 9.109413 9.403654 10.438800 4.284541 2.843008 5.311773 2.198370 6.722525 1.106644 8.489964 4.477229 4.825117 2.616822 3.161280 5.234815 5.469487 3.108723 2.549450 6.866713 7.466444 1.785523 1.787437 0.000000 2.389879 3.206510 2.394314 1.024968 3.307291 2.045664 4.783924 5.951727 4.630951 6.604009 3.872782 7.918743 2.095066 5.274569 3.923344 6.815711 5.834089 5.684413 4.521803 6.013351 6.972769 4.406789 4.382232 7.854178 8.515459 8.615410 0.000000 5.257120 3.663695 2.719542 3.331558 1.015557 3.989403 5.000957 6.497936 4.194219 7.504532 2.659774 8.952415 2.071983 4.909721 4.931919 6.814239 6.837102 4.610151 4.721428 7.460162 7.443754 2.417831 2.507451 9.233579 9.701658 9.219858 4.147451 0.000000 3.893812 1.953125 3.318541 2.573747 1.023664 2.615371 6.069916 7.578965 5.450256 8.443318 3.950267 9.923624 2.084365 6.064755 5.695657 8.084929 7.816156 6.083557 5.804761 8.180027 8.441722 3.875588 3.931174 10.134525 10.593133 10.348111 3.586627 1.778277 0.000000 C7H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,10,8,7,9,11,13,5,3,4,6,1,2/E:(12,13)/CRV:7.3,9.2,12.1,13.1/rA:29O1O1N2NNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s7;s8;s3s9;s10;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5449331 0.2234146 0.2014351 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= 6105 NPrTT= 30702 LenC2= 5281 LenP2D= 17319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.61D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -644.354450931398 -644.290224734353 0.064226197045 -644.429378562286 -0.139153827934 -642.019474938437 2.409903623849 -644.797411566078 -2.777936627641 -644.683040896753 0.114370669325 -644.806288572047 -0.123247675294 -644.850205267086 -0.043916695039 -644.879213563635 -0.029008296550 -644.883617948683 -0.004404385048 -644.884749491842 -0.001131543159 -644.884792474379 -0.000042982537 -644.884799431465 -0.000006957086 -644.884886068672 -0.000086637207 -644.884883664894 0.000002403778 -644.884886428652 -0.000002763758 -644.884886508354 -0.000000079702 -644.884886532948 -0.000000024595 -644.884886549193 -0.000000016245 -644.884886551559 -0.000000002366 -644.884886551644 -0.000000000085 -644.884886551701 -0.000000000057 -644.884886552 22 6.419026888392e+02 -3.063305443925e+03 9.975152809272e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340053. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 3.94D+02 1.47D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 2.99D+02 5.03D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 8.38D-01 1.34D-01. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 5.21D-04 3.24D-03. 44 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 9.79D-08 4.12D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 5.28D-12 4.43D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.11D-09 XBig12= 9.40D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.505 -13.980 120.773 -9.689 -7.173 82.360 297.300 -31.816 237.388 -36.851 -32.902 145.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1051.300S 2017-07-23T20:48:24.000+02:00 -18.81134 -18.80967 -14.25244 -14.09996 -14.03448 -13.99093 -10.03415 -9.93549 -9.89222 -9.88593 -9.88403 -9.88298 -9.87765 -1.13955 -0.97375 -0.93784 -0.86705 -0.81834 -0.72675 -0.70236 -0.67009 -0.62893 -0.58974 -0.56804 -0.52714 -0.51716 -0.50945 -0.50669 -0.49690 -0.48290 -0.45295 -0.43373 -0.41663 -0.40997 -0.37889 -0.37393 -0.36464 -0.34341 -0.33894 -0.32121 -0.30033 -0.28565 -0.28340 -0.27989 -0.27909 -0.27233 -0.27082 -0.26760 -0.25521 -0.22293 -0.21164 -0.12251 -0.00628 0.01647 0.03805 0.06867 0.08582 0.08910 0.09442 0.10245 0.11803 0.12091 0.13587 0.14203 0.14793 0.15503 0.16310 0.16844 0.17392 0.18067 0.18222 0.18555 0.19376 0.20222 0.21623 0.22817 0.23495 0.24042 0.24304 0.24868 0.26253 0.27566 0.27989 0.28616 0.30367 0.31055 0.31498 0.32139 0.34032 0.35195 0.35586 0.37593 0.38246 0.39797 0.40915 0.41588 0.43541 0.44789 0.45154 0.45972 0.46344 0.47330 0.49657 0.49690 0.53195 0.54189 0.55008 0.55634 0.59554 0.61769 0.62939 0.65552 0.66873 0.69502 0.71867 0.73229 0.77484 0.79290 0.82338 0.85053 0.87018 0.88221 0.89449 0.94315 0.95152 0.98583 0.99715 1.01216 1.02286 1.04146 1.06103 1.08004 1.08323 1.08628 1.08935 1.13885 1.14729 1.14788 1.18652 1.21784 1.23683 1.24602 1.30192 1.34681 1.39355 1.45760 1.49854 1.60143 1.76509 22.36376 22.49310 22.56335 22.60776 22.64557 22.67396 22.68697 31.19109 31.40503 31.45209 31.54297 41.44660 41.55634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.206477 -0.243234 -0.126478 -0.318481 -0.663823 0.138455 -0.357554 -0.342861 -0.391990 -0.356484 -0.464081 -0.694894 0.332719 0.175829 0.220841 0.180138 0.188126 0.189182 0.209391 0.196449 0.193191 0.201258 0.221620 0.210064 0.215334 0.208609 0.367616 0.348834 0.368700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C C C C C -0.206477 -0.243234 -0.126478 0.049135 0.053712 0.138455 0.039116 0.025403 0.006583 0.033156 -0.041202 -0.060887 0.332719 0.00000 9.93218717e-01 -1.36283861e+00 2.13450334e-01 1.72505347e+02 -1.39797754e+01 1.20773335e+02 -9.68938550e+00 -7.17279870e+00 8.23598743e+01 -5.9683 0.0002 0.0003 0.0008 5.4719 12.2455 23.0942 30.5698 57.5386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9136 30.5226 57.3492 65.3758 88.4373 99.1268 126.6788 131.8882 137.1989 195.2934 229.3399 257.2216 288.5752 312.2912 370.9950 396.4871 409.5524 433.3056 498.2094 617.7158 634.8961 636.7984 646.5256 680.5451 702.4638 727.4898 752.8628 817.8434 865.4094 887.1953 894.0670 909.7567 968.7886 1006.1191 1024.9277 1033.0849 1075.6375 1079.4756 1116.0270 1119.0064 1135.0789 1199.3901 1206.4560 1216.4633 1256.8684 1269.6394 1284.4720 1292.9153 1300.0128 1314.4640 1348.2400 1352.8348 1363.2804 1372.1529 1388.6361 1449.5061 1453.2903 1465.0433 1470.1676 1472.5767 1476.8834 1480.9995 1488.7302 1587.2844 1658.2927 2883.3387 2932.2948 2950.2534 2956.7350 2967.6658 2971.2494 2979.4717 2991.9872 3015.8370 3028.8471 3050.3606 3067.8189 3070.2669 3468.0545 3535.5548 3674.5222 5.7298 4.8544 1.9366 3.9349 3.2679 6.3278 3.2438 1.8997 3.4377 3.9890 1.1228 2.1401 5.1203 3.1381 3.7429 4.3642 4.3959 1.1774 2.6704 1.4313 4.1692 2.1137 3.2149 1.9617 3.8996 1.0820 1.2328 1.4573 2.4118 1.6450 1.9184 6.7110 1.4319 2.4809 2.8575 2.4219 2.1816 2.1765 2.2202 2.2164 1.8743 1.4991 6.2287 1.3046 1.2724 1.2415 1.0539 1.1609 2.4920 1.3251 1.4846 1.5720 1.6592 2.8964 1.2194 1.0974 1.0823 1.0671 1.0757 2.7186 1.0427 1.0737 1.0897 1.2409 5.8400 1.0566 1.0991 1.0593 1.0634 1.0590 1.0372 1.0630 1.0958 1.0973 1.1016 1.1035 1.1007 1.0993 1.0529 1.0791 1.0970 0.0018 0.0027 0.0038 0.0099 0.0151 0.0366 0.0307 0.0195 0.0381 0.0896 0.0348 0.0834 0.2512 0.1803 0.3035 0.4042 0.4344 0.1302 0.3905 0.3218 0.9902 0.5050 0.7918 0.5353 1.1338 0.3374 0.4117 0.5743 1.0642 0.7629 0.9035 3.2726 0.7918 1.4796 1.7686 1.5230 1.4871 1.4943 1.6292 1.6352 1.4228 1.2706 5.3416 1.1374 1.1843 1.1791 1.0245 1.1433 2.4814 1.3490 1.5899 1.6951 1.8169 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