Gaussian 09 GINC-KIMIK2021 CBGUSER 000208857 EM64L-G09RevD.01 12-Nov-2017 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 328.19499999999977 0 1 AuxInfo=1/0/N:10,12,11,22,19,21,14,13,18,16,20,15,17,23,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s15;s2s16;s16;s15;s18;s17;s19s21;s3s4s14;s2s5s20;s6s7s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31278.inp" -scrdir="/scratch/" chk=000208857.chk nprocshared=4 mem=7GB #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 000208857 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 7 7 8 8 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 13 15 17 24 23 40 23 24 8 25 9 25 9 41 11 12 26 27 13 28 29 14 30 31 32 33 23 34 35 16 19 17 18 21 20 36 22 37 24 25 22 38 39 1.472 1.3598 1.3536 1.4598 1.379 0.9941 1.2077 1.1941 1.3611 1.3684 1.2928 1.4361 1.3691 1.018 1.5329 1.5322 1.1088 1.1099 1.5246 1.1085 1.1139 1.5321 1.1088 1.1105 1.1031 1.1029 1.4982 1.1129 1.1141 1.4293 1.3948 1.4172 1.4282 1.4086 1.3692 1.1005 1.407 1.0842 1.4597 1.4486 1.3877 1.0884 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 17 23 8 9 6 6 9 7 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 1 1 1 11 11 32 12 12 12 23 23 34 1 1 16 15 15 17 2 2 16 16 16 20 15 15 22 18 18 24 17 17 22 19 19 21 3 3 4 2 2 5 6 6 7 1 2 3 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 24 40 25 25 9 41 41 8 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 23 34 35 34 35 35 16 19 19 17 18 18 16 21 21 20 36 36 22 37 37 24 25 25 22 38 38 21 39 39 4 14 14 5 20 20 7 20 20 119.0028 122.3774 112.8726 104.0191 107.5549 111.8608 122.4951 125.6428 108.0461 112.2448 109.205 109.3629 109.9039 110.4387 105.4546 113.1411 110.6465 109.0115 109.4722 108.6577 105.6156 111.2475 110.2604 110.4894 109.7756 109.4904 105.4138 102.6691 108.4739 107.7429 113.6075 112.8709 110.9058 110.9802 111.1632 110.8955 110.1489 108.7414 104.7132 112.8207 125.7376 121.4412 116.7975 124.0087 119.1937 120.786 116.7719 122.4418 120.6073 118.1315 121.2611 119.2398 121.6195 119.1407 121.5711 120.5148 117.9089 118.3384 119.4319 122.2295 121.7408 118.7456 119.5136 119.5702 109.5037 130.9237 110.5393 115.4258 134.0294 108.5166 128.3137 123.1632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 15 13 13 24 24 17 17 40 40 25 25 8 8 25 9 9 6 41 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 34 34 35 35 1 1 19 19 1 1 16 16 15 15 18 18 15 15 17 17 2 2 16 16 16 16 36 36 15 15 37 37 18 18 25 25 18 18 24 24 17 17 38 38 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 13 13 13 15 15 17 17 24 24 23 23 8 8 25 25 9 25 25 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 22 22 22 22 11 32 33 16 19 16 21 5 20 4 14 9 41 7 20 8 6 20 7 7 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 23 34 35 23 34 35 23 34 35 3 4 3 4 3 4 17 18 17 18 22 37 22 37 2 21 2 21 20 36 20 36 22 38 22 38 24 25 24 25 21 39 21 39 2 5 2 5 6 7 6 7 19 39 19 39 -176.8896 -56.3679 63.7583 178.1848 -2.0791 -0.5732 179.2375 -177.3179 1.9506 -0.5604 178.9347 0.4978 -179.1088 -0.4437 -179.5293 0.0586 0.2511 179.394 -0.3588 179.2328 74.7095 -48.5505 -164.2774 -163.1523 73.5878 -42.1391 -48.2223 -171.4823 72.7909 -178.7889 59.1732 -56.9552 59.471 -62.5669 -178.6953 -56.4655 -178.5035 65.3682 83.2717 -33.6445 -161.0178 -152.8225 90.2613 -37.112 -37.9414 -154.8576 77.7691 174.2575 -62.7825 53.2779 -63.4238 59.5361 175.5965 51.845 174.805 -69.1346 160.0696 -20.5116 36.5265 -144.0547 -77.6893 101.7295 179.8367 -0.0519 0.0878 -179.8008 -179.6464 0.3408 0.0685 -179.9443 179.5419 -0.2579 -0.5639 179.6363 -179.9324 0.1403 0.1815 -179.7458 -179.5432 0.3165 0.2641 -179.8762 1.3258 -179.5257 -178.7492 0.3993 -0.0662 179.9534 179.9464 -0.0341 -2.3165 176.7308 178.5136 -2.4391 151.7834 -27.1808 -29.0376 151.9983 -0.0955 179.8848 -179.951 0.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13087 LenP2D= 40500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.56D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00194 0.00209 0.00341 0.00345 0.00404 0.00823 0.01299 0.01606 0.01724 0.01764 0.01805 0.01877 0.01908 0.01961 0.01987 0.02014 0.02041 0.02094 0.02107 0.02143 0.02145 0.02189 0.02623 0.03376 0.03522 0.03551 0.03644 0.04563 0.04755 0.04808 0.04825 0.05080 0.05268 0.05622 0.05843 0.06232 0.07259 0.08210 0.08542 0.08636 0.09658 0.11037 0.12065 0.12250 0.12405 0.13269 0.14011 0.15437 0.15761 0.15999 0.16003 0.16030 0.16056 0.18197 0.21958 0.21962 0.21970 0.22081 0.22311 0.22476 0.23467 0.23702 0.24263 0.24913 0.24933 0.24999 0.25008 0.25032 0.25354 0.26393 0.27011 0.28156 0.29271 0.29440 0.29650 0.30224 0.32153 0.32207 0.32289 0.32463 0.32547 0.32645 0.32706 0.32733 0.32778 0.33255 0.33354 0.33643 0.33770 0.34386 0.34996 0.35122 0.35532 0.36096 0.36429 0.38798 0.39028 0.39790 0.40641 0.40963 0.43108 0.44643 0.45333 0.45812 0.47037 0.47814 0.48855 0.49039 0.49380 0.50577 0.52568 0.53375 0.56540 0.63614 0.96877 1.06202 RFO step: Lambda=-1.36026920D-08. 1 2 0.00054946 0.00000010 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.80033 2.62880 2.63233 2.76988 2.65439 1.88199 2.36334 2.34337 2.58605 2.59792 2.54843 2.66569 2.62846 1.92643 2.92382 2.91966 2.09477 2.09202 2.89396 2.09616 2.09077 2.91049 2.09299 2.09019 2.09397 2.09445 2.86511 2.09271 2.09407 2.71506 2.66408 2.69350 2.70833 2.66474 2.62802 2.06674 2.68285 2.06435 2.78410 2.76579 2.65946 2.06437 2.06952 2.07010 2.15235 1.90538 1.76341 1.87666 2.01067 2.13537 2.13715 1.82069 1.98708 1.88812 1.90200 1.90608 1.91667 1.85941 1.99939 1.91615 1.91127 1.87370 1.89117 1.86736 1.95083 1.92001 1.93207 1.90807 1.89659 1.85350 1.86810 1.90205 1.90168 1.95432 1.93581 1.90085 1.97092 1.94336 1.93619 1.88494 1.88150 1.84099 2.00563 2.17943 2.09812 2.06333 2.15125 2.06860 2.09698 2.05357 2.13263 2.13128 2.07784 2.07407 2.08477 2.11407 2.08435 2.11364 2.07887 2.09067 2.05979 2.08850 2.13489 2.12772 2.07435 2.08112 2.12578 1.93735 2.22005 2.02627 2.00351 2.25340 1.95335 2.21109 2.11875 3.12552 -1.04092 1.03113 3.13603 -0.00697 -0.00359 3.13791 -3.14020 0.00031 -0.00704 3.13213 -0.00046 -3.14012 0.00069 3.14132 0.00037 -0.00070 -3.14139 0.00006 3.13972 1.12041 -0.98897 -3.03432 -3.04059 1.13322 -0.91214 -1.02560 -3.13498 1.10285 3.08820 0.96505 -1.07807 0.97601 -1.14714 3.09292 -1.05701 3.10302 1.05990 1.06825 -1.01513 3.14064 -3.08230 1.11751 -1.00991 -1.07112 3.12869 1.00127 3.11611 -1.04296 1.00172 -1.03705 1.08706 3.13174 0.97879 3.10290 -1.13561 3.09141 -0.05277 0.93469 -2.20949 -1.04663 2.09237 3.13812 -0.00603 -0.00214 3.13689 -3.13849 0.00476 0.00163 -3.13831 -3.14086 0.00082 0.00317 -3.13833 -3.13847 0.00306 0.00056 -3.14110 -3.14052 -0.00017 0.00098 3.14133 -0.00393 3.13464 3.13773 -0.00689 0.00025 -3.14101 3.14021 -0.00105 0.00342 -3.13943 -3.13513 0.00521 3.10663 -0.03600 -0.03795 3.10260 -0.00154 3.13972 3.14134 -0.00059 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00019 0.00013 -0.00004 0.00004 0.00007 0.00015 0.00006 0.00000 -0.00006 -0.00012 -0.00007 -0.00003 -0.00014 -0.00011 -0.00004 -0.00004 0.00004 0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00009 0.00004 0.00009 0.00004 0.00000 0.00001 0.00006 0.00007 -0.00010 -0.00009 -0.00005 -0.00004 -0.00062 -0.00052 -0.00066 -0.00057 0.00004 0.00003 0.00004 0.00003 -0.00002 0.00003 -0.00003 0.00019 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00007 0.00003 0.00008 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00007 0.00006 -0.00005 0.00003 0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00005 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00007 -0.00001 0.00009 -0.00006 0.00006 0.00000 0.00063 0.00061 0.00063 -0.00009 -0.00021 0.00014 0.00012 0.00000 -0.00013 -0.00002 -0.00008 0.00009 0.00005 -0.00007 -0.00002 0.00002 0.00004 -0.00001 -0.00007 -0.00003 0.00015 0.00019 0.00019 0.00011 0.00015 0.00015 0.00015 0.00018 0.00018 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00029 -0.00030 -0.00029 -0.00034 -0.00035 -0.00035 -0.00033 -0.00034 -0.00034 0.00014 0.00021 0.00017 0.00013 0.00021 0.00017 0.00014 0.00022 0.00018 -0.00045 -0.00052 -0.00050 -0.00057 -0.00050 -0.00056 -0.00002 0.00003 0.00009 0.00014 0.00002 -0.00006 -0.00011 -0.00019 -0.00002 0.00000 -0.00007 -0.00005 -0.00005 -0.00006 0.00000 -0.00001 -0.00005 -0.00002 -0.00007 -0.00005 0.00001 0.00002 0.00002 0.00004 0.00003 0.00004 0.00011 0.00012 0.00005 -0.00010 0.00004 -0.00011 -0.00035 -0.00029 -0.00033 -0.00028 0.00006 0.00005 0.00003 0.00002 2.80032 2.62883 2.63230 2.77006 2.65438 1.88199 2.36335 2.34334 2.58604 2.59786 2.54836 2.66572 2.62854 1.92643 2.92385 2.91968 2.09476 2.09201 2.89394 2.09617 2.09076 2.91050 2.09299 2.09019 2.09396 2.09447 2.86507 2.09270 2.09409 2.71506 2.66406 2.69351 2.70831 2.66475 2.62803 2.06673 2.68285 2.06435 2.78401 2.76582 2.65946 2.06436 2.06952 2.07008 2.15231 1.90536 1.76348 1.87671 2.01062 2.13539 2.13717 1.82067 1.98703 1.88812 1.90202 1.90608 1.91670 1.85943 1.99936 1.91612 1.91130 1.87370 1.89120 1.86736 1.95085 1.92001 1.93207 1.90807 1.89657 1.85352 1.86807 1.90207 1.90169 1.95431 1.93581 1.90085 1.97092 1.94337 1.93616 1.88499 1.88149 1.84096 2.00561 2.17940 2.09817 2.06332 2.15126 2.06861 2.09700 2.05358 2.13261 2.13127 2.07785 2.07407 2.08474 2.11408 2.08437 2.11368 2.07886 2.09064 2.05982 2.08851 2.13485 2.12772 2.07436 2.08110 2.12576 1.93737 2.22006 2.02619 2.00350 2.25349 1.95329 2.21115 2.11875 3.12614 -1.04031 1.03176 3.13594 -0.00718 -0.00345 3.13803 -3.14020 0.00018 -0.00706 3.13205 -0.00038 -3.14007 0.00061 3.14130 0.00039 -0.00067 -3.14141 -0.00001 3.13969 1.12057 -0.98878 -3.03413 -3.04047 1.13337 -0.91198 -1.02545 -3.13479 1.10304 3.08818 0.96503 -1.07810 0.97603 -1.14712 3.09293 -1.05703 3.10300 1.05987 1.06796 -1.01542 3.14035 -3.08265 1.11716 -1.01026 -1.07145 3.12835 1.00094 3.11625 -1.04275 1.00189 -1.03692 1.08727 3.13191 0.97893 3.10311 -1.13543 3.09096 -0.05328 0.93418 -2.21006 -1.04714 2.09181 3.13810 -0.00601 -0.00204 3.13704 -3.13847 0.00470 0.00152 -3.13849 -3.14089 0.00082 0.00310 -3.13838 -3.13852 0.00299 0.00055 -3.14112 -3.14057 -0.00020 0.00091 3.14128 -0.00392 3.13466 3.13775 -0.00685 0.00028 -3.14098 3.14032 -0.00093 0.00347 -3.13953 -3.13509 0.00510 3.10628 -0.03630 -0.03828 3.10232 -0.00148 3.13977 3.14137 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001979 0.000549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.410876e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 7 7 8 8 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 13 15 17 24 23 40 23 24 8 25 9 25 9 41 11 12 26 27 13 28 29 14 30 31 32 33 23 34 35 16 19 17 18 21 20 36 22 37 24 25 22 38 39 1.4819 1.3911 1.393 1.4658 1.4046 0.9959 1.2506 1.2401 1.3685 1.3748 1.3486 1.4106 1.3909 1.0194 1.5472 1.545 1.1085 1.107 1.5314 1.1092 1.1064 1.5402 1.1076 1.1061 1.1081 1.1083 1.5162 1.1074 1.1081 1.4367 1.4098 1.4253 1.4332 1.4101 1.3907 1.0937 1.4197 1.0924 1.4733 1.4636 1.4073 1.0924 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 17 23 8 9 6 6 9 7 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 1 1 1 11 11 32 12 12 12 23 23 34 1 1 16 15 15 17 2 2 16 16 16 20 15 15 22 18 18 24 17 17 22 19 19 21 3 3 4 2 2 5 6 6 7 1 2 3 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 24 40 25 25 9 41 41 8 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 23 34 35 34 35 35 16 19 19 17 18 18 16 21 21 20 36 36 22 37 37 24 25 25 22 38 38 21 39 39 4 14 14 5 20 20 7 20 20 118.6079 123.3206 109.1702 101.0361 107.5246 115.2029 122.3476 122.4494 104.3176 113.8515 108.1813 108.9764 109.2104 109.8173 106.5362 114.5564 109.7872 109.5076 107.3552 108.3563 106.992 111.7746 110.0087 110.6996 109.3245 108.6665 106.198 107.034 108.9795 108.9582 111.9743 110.9136 108.9105 112.9254 111.3462 110.9357 107.9993 107.8021 105.4807 114.9142 124.8722 120.2136 118.2201 123.2578 118.522 120.1481 117.661 122.191 122.1132 119.0514 118.8354 119.4484 121.1272 119.4243 121.1026 119.1107 119.7865 118.0174 119.6623 122.3202 121.9094 118.8513 119.2394 121.7983 111.0021 127.1994 116.0966 114.7929 129.1105 111.9187 126.6859 121.3954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 15 15 15 13 13 24 24 17 17 40 40 25 25 8 8 25 9 9 6 41 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 34 34 35 35 1 1 19 19 1 1 16 16 15 15 18 18 15 15 17 17 2 2 16 16 16 16 36 36 15 15 37 37 18 18 25 25 18 18 24 24 17 17 38 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 13 13 13 15 15 17 17 24 24 23 23 8 8 25 25 9 25 25 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 22 22 22 11 32 33 16 19 16 21 5 20 4 14 9 41 7 20 8 6 20 7 7 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 23 34 35 23 34 35 23 34 35 3 4 3 4 3 4 17 18 17 18 22 37 22 37 2 21 2 21 20 36 20 36 22 38 22 38 24 25 24 25 21 39 21 39 2 5 2 5 6 7 6 7 19 39 19 179.0789 -59.6404 59.0792 179.681 -0.3996 -0.2057 179.7891 -179.9203 0.0175 -0.4033 179.4579 -0.0265 -179.9159 0.0393 179.9843 0.0212 -0.0402 -179.9886 0.0035 179.8928 64.1949 -56.6637 -173.8538 -174.2128 64.9287 -52.2615 -58.7625 -179.621 63.1888 176.941 55.2934 -61.7688 55.9213 -65.7263 177.2115 -60.5624 177.7901 60.7278 61.2062 -58.1624 179.9455 -176.603 64.0284 -57.8636 -61.3707 179.2607 57.3687 178.5402 -59.7574 57.3942 -59.4185 62.2839 179.4355 56.0804 177.7828 -65.0656 177.1248 -3.0233 53.5536 -126.5945 -59.9678 119.8841 179.801 -0.3458 -0.1224 179.7308 -179.8222 0.2729 0.0932 -179.8118 -179.9583 0.0472 0.1814 -179.8131 -179.821 0.1753 0.0318 -179.972 -179.9383 -0.01 0.0564 179.9847 -0.225 179.6016 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19499999999977 AuxInfo=1/0/N:10,12,11,22,19,21,14,13,18,16,20,15,17,23,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s15;s2s16;s16;s15;s18;s17;s19s21;s3s4s14;s2s5s20;s6s7s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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7.433922 8.485482 7.401234 7.280783 8.379464 8.919644 8.352059 0.000000 5.120804 1.465755 10.049232 9.737807 1.240056 3.022270 3.840369 4.319448 4.757665 7.388537 7.383291 8.044210 6.578355 8.491230 4.350126 2.914012 2.516340 2.494267 5.179163 1.473283 3.775947 4.930624 9.380790 0.000000 5.074103 3.832591 9.140820 9.317288 2.998470 1.374758 1.410622 2.117301 2.225787 6.474253 6.781503 7.359968 6.505243 7.551929 4.985582 3.797238 4.317274 2.461010 6.240895 1.463595 5.726933 6.531434 8.661549 2.540674 0.000000 3.922155 8.306022 5.053244 4.872175 9.246140 8.186298 5.969516 8.044770 6.805251 1.108503 2.166326 2.177826 3.516654 2.760330 5.277496 6.000642 7.396454 5.684692 6.192280 6.820159 8.091723 7.546615 4.189430 8.136859 6.935107 0.000000 2.623034 6.611135 5.113260 4.846597 7.553568 6.703537 4.628841 6.745798 5.645515 1.107048 2.175638 2.184577 2.827345 2.806167 3.855253 4.383925 5.763268 4.029125 4.939354 5.166148 6.555380 6.185293 4.209141 6.439762 5.408750 1.775638 0.000000 3.375914 8.199889 6.497609 5.364009 9.652185 9.245826 7.245394 9.406706 8.324467 2.187758 1.109240 2.820423 2.142216 4.234843 4.579190 5.758261 7.015619 6.000123 5.008114 7.349201 7.322012 6.425151 5.262070 8.435430 7.889735 2.532497 3.095396 0.000000 2.653070 7.237812 7.135245 6.397569 8.447292 7.819392 5.802043 7.930378 6.851038 2.182028 1.106388 3.531801 2.153258 4.730018 3.969146 4.858784 6.207663 4.819474 4.783713 6.088327 6.775602 6.148195 6.040795 7.273283 6.495799 2.443652 2.526237 1.780957 0.000000 4.411292 8.828759 4.070853 2.867339 10.176762 9.692663 7.702840 9.789583 8.697351 2.187420 2.812317 1.107562 3.499351 2.174348 5.479768 6.520029 7.720406 6.681796 5.903313 7.933588 8.045079 7.215742 2.791703 9.009352 8.388609 2.553704 3.101728 2.587117 3.795511 0.000000 3.365212 7.285513 4.070609 2.780593 8.678023 8.468188 6.704766 8.734898 7.801737 2.195130 2.872242 1.106081 2.884019 2.164718 4.185091 5.109981 6.213291 5.363832 4.643166 6.575859 6.549359 5.841816 2.754811 7.527134 7.173824 3.102133 2.538414 3.197729 3.892394 1.770193 0.000000 2.119405 6.401736 6.345451 4.820497 8.161233 8.403011 6.803895 8.885274 8.067848 2.865994 2.200693 2.872786 1.108083 4.303069 2.754563 4.086972 5.111990 4.776327 2.859523 6.142214 5.190819 4.216538 5.007200 6.930491 7.041877 3.885637 3.190152 2.531484 3.095351 3.112237 2.277115 0.000000 2.119323 6.400869 7.887981 6.501421 8.166143 8.410826 6.836247 8.902260 8.098294 3.545628 2.187559 4.176681 1.108338 5.651715 2.750421 4.087480 5.108837 4.784355 2.846507 6.151549 5.182180 4.203895 6.581095 6.935099 7.057539 4.341331 3.837690 2.474859 2.485942 4.318442 3.893716 1.803416 0.000000 5.542268 9.380789 2.601130 3.191864 10.212450 9.130610 7.063411 8.928943 7.747808 2.822059 4.254368 2.200037 5.203309 1.107412 6.670312 7.289712 8.555377 6.973391 7.471307 7.956691 9.209655 8.704394 2.136053 9.187917 7.996895 2.570142 3.178047 4.434545 4.882943 2.547266 3.098311 5.052670 6.196743 0.000000 4.727489 7.929280 2.647598 3.157616 8.699724 7.789264 5.922908 7.725446 6.690294 2.797464 4.266296 2.195397 4.790899 1.108137 5.636995 6.041198 7.209370 5.695921 6.510675 6.577403 7.926638 7.596571 2.134010 7.719076 6.680896 3.080214 2.593723 4.793920 4.923165 3.103068 2.549422 4.576672 5.887805 1.763355 0.000000 2.472206 3.903440 7.583186 7.321492 4.581393 4.023962 2.479664 4.483057 3.818528 4.083697 4.188454 5.046556 3.865052 5.606393 2.763105 2.184585 3.445633 1.093671 4.163460 2.144116 4.658671 4.916208 6.800890 3.479169 2.649683 4.718479 3.127093 5.292968 4.010040 5.989063 4.848710 4.462922 4.474493 6.126830 4.985020 0.000000 2.777504 5.305037 8.387617 6.759252 7.433546 8.435059 7.361161 9.225497 8.706855 5.032444 4.128997 5.179356 2.606124 6.500140 2.184727 3.466186 3.912485 4.703279 1.092408 5.925429 3.449250 2.175484 7.086664 6.253461 7.164001 6.054532 5.055406 4.502475 4.624766 5.460119 4.408714 2.371890 2.354068 7.332120 6.578303 4.892932 0.000000 5.336234 2.612947 10.843713 9.676390 4.762637 7.080753 7.299549 8.320193 8.488256 8.153402 7.653116 8.414846 6.255717 9.295095 3.949149 3.462756 2.169445 4.626173 3.470925 4.875786 1.092415 2.194964 9.839891 4.078647 6.320121 9.173541 7.615129 8.394723 7.858492 9.075505 7.546408 6.223253 6.214006 10.223793 8.886494 5.593815 4.361624 0.000000 4.645885 4.559024 10.117693 8.524743 6.857540 8.659672 8.232496 9.722862 9.550541 7.263750 6.504220 7.346684 4.976365 8.483508 3.429058 3.925879 3.409727 5.357804 2.171489 6.172919 2.164613 1.095142 8.919056 5.897317 7.609733 8.321540 7.060412 6.972626 6.892449 7.742327 6.437299 4.735110 4.719840 9.418088 8.374139 5.996344 2.484831 2.526527 0.000000 7.800823 10.749820 0.995906 2.393802 11.608523 10.924382 9.285028 10.864905 9.931321 5.808010 7.095104 4.510373 7.520539 3.275220 8.520033 9.055174 10.004960 8.948752 9.015992 9.768279 10.444882 9.967825 1.970679 10.705115 9.934369 5.953415 5.995960 7.201070 7.964589 4.679750 4.664065 6.907924 8.531616 3.525730 3.553919 8.396658 8.865553 11.285936 10.499993 0.000000 7.970250 6.576026 10.765302 11.490678 4.869921 2.098764 3.139241 1.019422 2.120255 8.742381 9.282294 9.663246 9.313886 9.508489 8.054607 6.899793 7.323117 5.543457 9.338060 4.507121 8.716997 9.611672 10.621011 5.120176 3.102626 8.909562 7.674076 10.361851 8.870808 10.706187 9.679972 9.893717 9.908701 9.712287 8.535734 5.500078 10.239011 9.177061 10.679397 11.579031 0.000000 0.2328287 0.1111595 0.0874466 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= 261 261 261 261 262 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13361 LenP2D= 41162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.89D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1212.39479033450 -1211.66001104589 0.734779288617 -1212.52487362634 -0.864862580457 -1212.75222740474 -0.227353778396 -1212.71523270322 0.036994701517 -1212.84142608457 -0.126193381351 -1212.85585757280 -0.014431488225 -1212.85644278211 -0.000585209306 -1212.85665007746 -0.000207295353 -1212.85667593167 -0.000025854215 -1212.85645733719 0.000218594480 -1212.85644879607 0.000008541125 -1212.85645861063 -0.000009814557 -1212.85645886008 -0.000000249457 -1212.85645890813 -0.000000048046 -1212.85645893485 -0.000000026724 -1212.85645893667 -0.000000001813 -1212.85645893677 -0.000000000108 -1212.85645893680 -0.000000000024 -1212.85645894 19 1.208559207744e+03 -6.885607472415e+03 2.438272830113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40431173e-02 1.91394720e+00 -5.17709860e-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 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009702287 0.008679172 -0.004604781 0.000777451 -0.003993454 0.000062941 -0.031091677 0.001767122 0.004329229 0.064243074 0.022224627 0.017732947 -0.023016403 -0.077653173 -0.006779314 0.022776516 -0.014517308 0.006139222 0.035114627 0.019120281 0.024828084 0.017744436 0.000860434 0.007715603 -0.054854573 -0.001317085 -0.026355781 -0.003690768 -0.001294531 -0.002423489 -0.000174210 0.005913324 -0.010656747 0.002921036 -0.001421245 0.001438023 -0.004151389 -0.005912879 -0.008644795 0.000260450 -0.006561396 -0.008235659 -0.001475514 -0.011541647 -0.000391192 0.006693196 0.000887392 0.005193460 0.009060220 0.013696751 0.004826902 0.001333966 0.019588776 0.001091599 0.001678804 0.005967790 0.000904639 -0.006243150 -0.016091641 -0.005854431 0.000046420 -0.008180193 0.000196784 0.009748457 0.006142342 0.005970234 -0.048090630 -0.015701180 -0.010628495 0.018665747 0.049098688 0.005661946 -0.026155457 -0.005344445 -0.015346904 0.000325065 0.001182089 0.000311063 0.000976869 0.000557121 0.000188361 -0.001441531 0.001438198 0.002008396 0.004873824 0.001429964 0.003970420 -0.000954425 -0.000813492 -0.000498918 -0.002412910 0.000227223 -0.000010158 0.001099540 0.004054054 0.001239316 0.002553546 0.003666705 0.000422437 0.004000156 0.001577327 0.004198683 0.002210730 0.003238638 0.000145776 0.001550486 -0.005134437 0.001061640 0.000623146 0.005682094 -0.000035570 0.000984751 -0.002481403 0.000819249 0.000920084 0.000173843 0.000646295 0.004334309 -0.000616085 -0.000480567 -0.002061981 0.001401638 -0.000156448 0.077653173 0.015188437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.88097971656 -1212.88098782955 -0.000008112994 -1212.88098743123 0.000000398320 -1212.88098794487 -0.000000513638 -1212.88098796241 -0.000000017534 -1212.88098797167 -0.000000009265 -1212.88098797201 -0.000000000339 -1212.88098797202 -0.000000000009 -1212.88098797209 -0.000000000076 -1212.88098797 9 1.207441346160e+03 -6.901179314508e+03 2.446846525504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85937 0.94173 0.91149 1.19451 0.98996 1.25079 0.39255 0.17472 0.42888 1.13239 0.85924 0.95274 0.90374 1.12774 1.08247 1.20913 0.31916 0.23708 0.43204 1.13238 0.85936 0.95506 0.89042 1.10582 1.24396 1.09206 0.34080 0.48780 0.30741 1.13255 0.85916 0.97791 0.85285 1.16118 1.03136 1.18158 0.33659 0.35302 0.34772 1.13255 0.85909 0.98186 0.85781 1.22475 1.05759 1.08656 0.39527 0.19649 0.37300 1.16015 0.82980 0.92222 0.83284 0.82695 1.10081 0.87101 0.02626 0.20935 0.20658 1.16007 0.82988 0.91605 0.80735 0.84444 1.12083 0.86348 0.07051 0.30086 0.22774 1.15944 0.83082 0.86732 0.69574 0.99274 0.96142 1.07221 0.22839 0.20058 0.35488 1.16042 0.82962 0.94780 0.84481 1.00837 0.80095 0.91363 0.20093 0.04537 0.25709 1.17428 0.81426 0.72230 0.62924 0.86783 0.92306 0.86904 0.09882 0.17372 0.07867 1.17428 0.81418 0.72298 0.64913 0.85560 0.90662 0.90345 0.07287 0.16558 0.16944 1.17427 0.81429 0.72345 0.61675 0.86138 0.91908 0.88352 0.09614 0.19809 0.09547 1.17443 0.81414 0.74740 0.63158 0.93611 0.67818 0.96362 0.14677 0.03127 0.18327 1.17423 0.81419 0.72642 0.64027 0.90864 0.92416 0.85742 0.12246 0.20588 0.10595 1.17443 0.81382 0.77453 0.32727 0.86544 0.86093 0.80784 0.04926 -0.08968 0.14316 1.17420 0.81385 0.74436 0.44626 0.89838 0.90418 0.85911 -0.04615 -0.11344 0.15156 1.17443 0.81376 0.77475 0.34584 0.91880 0.77275 0.84370 -0.00098 0.01590 0.13021 1.17440 0.81382 0.75606 0.61146 0.88777 0.94894 0.76387 0.09823 0.09758 0.17330 1.17428 0.81413 0.74293 0.54574 0.87534 0.94060 0.83447 0.09985 0.14765 0.21686 1.17425 0.81398 0.74772 0.43177 0.87204 0.91861 0.84652 0.00515 -0.17508 0.16776 1.17430 0.81412 0.74714 0.54889 0.88076 0.93228 0.82917 0.13991 0.09620 0.21802 1.17443 0.81409 0.75699 0.54904 0.89670 0.91246 0.78434 0.14696 -0.04485 0.19863 1.17472 0.81393 0.81098 0.24591 0.78118 0.73893 0.88865 0.05834 0.17660 0.13597 1.17458 0.81382 0.79477 0.27195 0.78206 0.89003 0.78113 0.18682 0.06449 0.17573 1.17439 0.81380 0.77806 0.44404 0.90469 0.81665 0.84973 -0.00655 0.11361 0.17343 0.51385 0.28439 0.51130 0.26793 0.51001 0.29308 0.51163 0.25953 0.51239 0.27587 0.51413 0.26107 0.51467 0.25890 0.51461 0.26292 0.50577 0.24346 0.50481 0.23787 0.50559 0.17689 0.51534 0.22628 0.50930 0.22139 0.51450 0.25055 0.47311 0.14998 0.48280 0.15575 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276300 -0.255733 -0.415080 -0.233926 -0.164954 0.014032 -0.141215 -0.363543 -0.008972 -0.351228 -0.434131 -0.382430 -0.306773 -0.479617 0.272992 0.167701 0.210817 -0.325417 -0.391849 0.197290 -0.380801 -0.188801 0.174790 0.064623 -0.061836 0.201765 0.220772 0.196910 0.228839 0.211737 0.224803 0.226436 0.222469 0.250778 0.257324 0.317527 0.258372 0.269312 0.234951 0.376918 0.361448 0.00000 1.08574086e-01 1.96510873e+00 -4.05865763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2760 4.9948 -1.0316 5.1077 -124.9457 -157.8226 -143.6179 15.3812 0.3132 0.3752 17.1831 -15.6939 -1.4892 15.3812 0.3132 0.3752 1.7839 147.1950 68.2210 -131.6251 -8.8428 57.7337 -44.2596 -16.8551 -65.0803 -65.7266 -4275.4892 -9823.5043 -2006.8078 773.3874 -4.8805 1000.5939 -1059.7884 -282.1036 -1027.0082 -1765.4700 -908.9159 -1698.2419 -118.9287 33.0346 115.7682 0 -1212.880988 5.14E-9 1.282E-5 12.7752049,-11.6680296,-1.1071753,11.4355486,0.2328529,0.2789375 C01 [X(C16H16N4O5)] 0.1085741 1.9651087 -0.4058658 @ -0.000006711 0.000013274 -0.000011409 0.000037152 0.000015247 0.000028178 0.000009965 0.000001391 -0.000001038 0.000003096 -0.000001253 0.000002954 0.000010640 0.000019445 0.000006735 -0.000017891 0.000018161 -0.000025576 -0.000017383 -0.000033206 -0.000006905 0.000010556 -0.000031028 0.000016817 0.000002663 0.000038380 -0.000011033 -0.000010152 -0.000006147 0.000000559 0.000009446 -0.000009510 -0.000003954 0.000004382 0.000002285 -0.000001983 -0.000003546 -0.000008544 0.000008391 0.000002421 0.000008919 0.000019953 0.000016585 -0.000012505 0.000025431 -0.000014787 0.000004254 -0.000004920 -0.000002461 -0.000014056 -0.000004357 0.000001428 0.000007207 -0.000005533 -0.000010119 0.000009041 -0.000003489 0.000024537 -0.000008472 0.000019260 -0.000000976 0.000002087 -0.000001434 0.000003483 -0.000006369 0.000002150 -0.000011899 -0.000000243 -0.000012608 -0.000062090 -0.000022832 -0.000042321 0.000013117 0.000007883 0.000012084 0.000002228 -0.000000054 -0.000000433 0.000002109 0.000002320 -0.000000564 0.000001515 0.000004074 0.000004852 0.000003942 0.000005343 0.000002287 0.000000216 -0.000000359 0.000001308 0.000000210 -0.000000081 0.000000926 0.000000527 -0.000000411 -0.000002668 0.000001986 0.000002412 -0.000004256 -0.000000469 -0.000002984 -0.000004033 -0.000000860 -0.000000649 -0.000003718 0.000000493 0.000000022 0.000001697 0.000000860 -0.000001893 -0.000002274 -0.000000402 0.000000067 0.000003155 -0.000000630 -0.000003673 0.000002759 -0.000000610 -0.000001005 -0.000003257 -0.000002570 0.000003464 -0.000001732 328.19499999999977 AuxInfo=1/0/N:10,12,11,22,19,21,14,13,18,16,20,15,17,23,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s15;s2s16;s16;s15;s18;s17;s19s21;s3s4s14;s2s5s20;s6s7s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000208857 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H16N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19499999999977 0 1 AuxInfo=1/0/N:10,12,11,22,19,21,14,13,18,16,20,15,17,23,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s15;s2s16;s16;s15;s18;s17;s19s21;s3s4s14;s2s5s20;s6s7s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28257.inp" -scrdir="/scratch/" chk=000208857-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 000208857 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000407 0.000063 0.096294 0.026938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.456276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2034.0104423078 282 664 282 90 90 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19499999999977 AuxInfo=1/0/N:10,12,11,22,19,21,14,13,18,16,20,15,17,23,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s15;s2s16;s16;s15;s18;s17;s19s21;s3s4s14;s2s5s20;s6s7s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.826549 0.000000 7.081056 10.164328 0.000000 6.125666 9.526314 2.321291 0.000000 6.354759 2.298971 10.969799 10.784171 0.000000 6.440548 4.477518 10.149639 10.486809 2.896055 0.000000 4.903255 4.982007 8.421066 8.790798 4.405952 2.308166 0.000000 6.954289 5.746552 10.042837 10.637840 4.263675 1.368477 2.163569 0.000000 6.208575 6.050901 9.056902 9.703357 5.038123 2.329906 1.348569 1.390921 0.000000 2.978516 7.428359 4.962194 4.433964 8.538803 7.783165 5.691277 7.819395 6.687961 0.000000 2.422966 7.230559 6.325490 5.380271 8.589822 8.138522 6.156327 8.318568 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5.008114 7.349201 7.322012 6.425151 5.262070 8.435430 7.889735 2.532497 3.095396 0.000000 2.653070 7.237812 7.135244 6.397569 8.447292 7.819392 5.802043 7.930378 6.851038 2.182028 1.106388 3.531801 2.153258 4.730017 3.969146 4.858785 6.207663 4.819474 4.783713 6.088327 6.775602 6.148195 6.040794 7.273283 6.495799 2.443652 2.526237 1.780957 0.000000 4.411292 8.828759 4.070852 2.867339 10.176762 9.692663 7.702840 9.789582 8.697351 2.187419 2.812317 1.107562 3.499352 2.174347 5.479768 6.520029 7.720406 6.681796 5.903313 7.933588 8.045079 7.215742 2.791702 9.009352 8.388609 2.553703 3.101728 2.587117 3.795510 0.000000 3.365212 7.285513 4.070608 2.780594 8.678023 8.468188 6.704766 8.734898 7.801737 2.195130 2.872242 1.106081 2.884020 2.164718 4.185091 5.109981 6.213291 5.363831 4.643166 6.575859 6.549359 5.841816 2.754811 7.527134 7.173824 3.102134 2.538414 3.197730 3.892394 1.770193 0.000000 2.119405 6.401737 6.345451 4.820497 8.161233 8.403011 6.803895 8.885274 8.067848 2.865994 2.200693 2.872787 1.108083 4.303069 2.754563 4.086973 5.111990 4.776327 2.859523 6.142214 5.190819 4.216538 5.007199 6.930490 7.041877 3.885637 3.190152 2.531484 3.095351 3.112237 2.277115 0.000000 2.119323 6.400870 7.887981 6.501421 8.166142 8.410826 6.836247 8.902260 8.098295 3.545629 2.187560 4.176681 1.108338 5.651715 2.750422 4.087481 5.108837 4.784355 2.846507 6.151550 5.182181 4.203895 6.581094 6.935099 7.057540 4.341331 3.837690 2.474859 2.485942 4.318442 3.893717 1.803417 0.000000 5.542268 9.380789 2.601129 3.191864 10.212450 9.130610 7.063411 8.928943 7.747808 2.822058 4.254367 2.200036 5.203309 1.107412 6.670312 7.289712 8.555377 6.973390 7.471307 7.956692 9.209655 8.704395 2.136053 9.187917 7.996895 2.570142 3.178047 4.434545 4.882942 2.547266 3.098311 5.052670 6.196743 0.000000 4.727489 7.929281 2.647598 3.157616 8.699724 7.789264 5.922908 7.725445 6.690294 2.797463 4.266296 2.195397 4.790899 1.108137 5.636995 6.041199 7.209371 5.695921 6.510676 6.577404 7.926638 7.596571 2.134011 7.719076 6.680896 3.080214 2.593723 4.793921 4.923165 3.103068 2.549423 4.576672 5.887806 1.763355 0.000000 2.472206 3.903440 7.583186 7.321493 4.581393 4.023962 2.479664 4.483056 3.818528 4.083698 4.188454 5.046557 3.865051 5.606393 2.763104 2.184584 3.445633 1.093671 4.163460 2.144116 4.658671 4.916208 6.800890 3.479169 2.649682 4.718480 3.127093 5.292968 4.010040 5.989063 4.848710 4.462922 4.474493 6.126830 4.985021 0.000000 2.777504 5.305037 8.387617 6.759252 7.433546 8.435059 7.361161 9.225496 8.706855 5.032444 4.128997 5.179356 2.606124 6.500139 2.184727 3.466186 3.912485 4.703279 1.092408 5.925429 3.449250 2.175484 7.086664 6.253461 7.164001 6.054532 5.055406 4.502475 4.624766 5.460119 4.408714 2.371890 2.354067 7.332120 6.578304 4.892932 0.000000 5.336235 2.612946 10.843713 9.676391 4.762636 7.080753 7.299549 8.320193 8.488257 8.153403 7.653117 8.414847 6.255718 9.295096 3.949149 3.462756 2.169445 4.626174 3.470925 4.875786 1.092416 2.194964 9.839891 4.078647 6.320121 9.173542 7.615129 8.394723 7.858492 9.075505 7.546408 6.223254 6.214007 10.223793 8.886494 5.593815 4.361625 0.000000 4.645885 4.559024 10.117693 8.524744 6.857540 8.659673 8.232497 9.722862 9.550542 7.263751 6.504220 7.346685 4.976366 8.483509 3.429059 3.925880 3.409727 5.357804 2.171490 6.172919 2.164614 1.095143 8.919056 5.897317 7.609734 8.321541 7.060413 6.972626 6.892450 7.742327 6.437300 4.735110 4.719841 9.418089 8.374140 5.996345 2.484832 2.526528 0.000000 7.800823 10.749821 0.995907 2.393802 11.608523 10.924383 9.285029 10.864906 9.931321 5.808009 7.095104 4.510373 7.520540 3.275220 8.520033 9.055174 10.004960 8.948752 9.015992 9.768280 10.444882 9.967825 1.970679 10.705115 9.934370 5.953415 5.995960 7.201070 7.964589 4.679750 4.664065 6.907924 8.531616 3.525730 3.553920 8.396659 8.865553 11.285937 10.499994 0.000000 7.970250 6.576026 10.765302 11.490678 4.869921 2.098765 3.139241 1.019422 2.120255 8.742381 9.282294 9.663247 9.313885 9.508489 8.054607 6.899793 7.323117 5.543457 9.338060 4.507121 8.716997 9.611672 10.621010 5.120176 3.102627 8.909562 7.674075 10.361851 8.870808 10.706187 9.679971 9.893717 9.908701 9.712286 8.535733 5.500077 10.239011 9.177061 10.679397 11.579031 0.000000 C16H16N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19499999999977 AuxInfo=1/0/N:10,12,11,22,19,21,14,13,18,16,20,15,17,23,25,24,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.2,22.1,23.1/rA:41OOOO1O1N2N2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s10;s10;s1s11;s12;s1;s15;s2s16;s16;s15;s18;s17;s19s21;s3s4s14;s2s5s20;s6s7s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s3;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328287 0.1111595 0.0874466 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= 16653 NPrTT= 86478 LenC2= 13361 LenP2D= 41162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.89D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1212.41485998051 -1211.57114941051 0.843710569998 -1212.30469589585 -0.733546485342 -1212.74190583417 -0.437209938317 -1212.70851697199 0.033388862182 -1212.86571121337 -0.157194241384 -1212.87475359101 -0.009042377639 -1212.88031745143 -0.005563860418 -1212.88087999025 -0.000562538815 -1212.88099572987 -0.000115739629 -1212.88100600807 -0.000010278194 -1212.88101579946 -0.000009791392 -1212.88101203882 0.000003760646 -1212.88101667130 -0.000004632489 -1212.88101665891 0.000000012395 -1212.88101672883 -0.000000069921 -1212.88101674271 -0.000000013879 -1212.88101674459 -0.000000001881 -1212.88101674465 -0.000000000061 -1212.88101674467 -0.000000000016 -1212.88101674 20 1.207441088163e+03 -6.901178610944e+03 2.446846063729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489395. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 6.59D+02 1.75D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 3.55D+02 3.29D+00. 123 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.65D+00 1.37D-01. 123 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.54D-03 4.39D-03. 92 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 5.98D-07 6.37D-05. 21 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 5.77D-11 7.80D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 7.74D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.144 51.994 300.030 35.464 -16.823 150.753 512.596 154.598 610.012 118.676 -40.607 265.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4249.600S 2017-11-13T00:06:53.000+01:00 -18.82635 -18.81602 -18.81464 -18.77310 -18.76248 -14.12282 -14.09419 -14.06989 -14.05207 -10.04382 -10.03925 -9.99528 -9.99524 -9.98950 -9.97318 -9.95661 -9.94755 -9.94408 -9.93739 -9.92724 -9.92386 -9.92300 -9.91595 -9.90708 -9.90502 -1.06708 -1.02101 -1.01874 -0.99409 -0.95432 -0.94114 -0.89112 -0.83102 -0.80624 -0.76754 -0.75211 -0.72465 -0.70993 -0.69409 -0.65649 -0.64272 -0.62989 -0.60783 -0.59865 -0.58200 -0.56593 -0.54686 -0.53436 -0.52206 -0.50731 -0.49658 -0.47453 -0.46154 -0.45432 -0.45107 -0.44669 -0.44263 -0.44029 -0.42016 -0.41584 -0.41412 -0.40393 -0.39753 -0.38652 -0.37944 -0.37106 -0.36603 -0.36096 -0.35565 -0.35448 -0.34040 -0.33728 -0.33479 -0.32710 -0.31858 -0.31550 -0.31139 -0.30372 -0.30080 -0.29679 -0.29396 -0.28810 -0.28084 -0.27496 -0.27143 -0.25842 -0.23901 -0.23234 -0.22008 -0.21226 -0.11731 -0.08978 -0.05822 -0.05627 -0.04011 -0.03177 0.02490 0.03364 0.03670 0.05184 0.05438 0.06566 0.07837 0.08339 0.09181 0.10294 0.10851 0.11068 0.11802 0.12025 0.12517 0.13101 0.13549 0.14139 0.14385 0.14650 0.15089 0.15976 0.16202 0.16471 0.17236 0.17417 0.17728 0.18459 0.19158 0.20218 0.20288 0.20881 0.21346 0.21838 0.22273 0.22837 0.23310 0.23794 0.24786 0.25490 0.26422 0.26972 0.27048 0.27619 0.27897 0.29458 0.29939 0.30260 0.30662 0.30966 0.31302 0.32229 0.32617 0.33399 0.33614 0.33863 0.34566 0.35015 0.35956 0.36543 0.37323 0.37600 0.37708 0.38449 0.38798 0.39362 0.40161 0.40586 0.41005 0.41108 0.41914 0.42493 0.43265 0.43519 0.44002 0.44345 0.44790 0.46117 0.47062 0.47294 0.48430 0.48966 0.49830 0.50137 0.50431 0.50860 0.53177 0.54002 0.54737 0.56291 0.56886 0.58051 0.58667 0.59562 0.59813 0.60220 0.60937 0.61681 0.63376 0.64390 0.64806 0.65903 0.67456 0.69410 0.72197 0.73344 0.74191 0.74701 0.76896 0.79046 0.79753 0.80880 0.82126 0.82822 0.84065 0.84939 0.85647 0.86556 0.88148 0.88684 0.89139 0.90006 0.91437 0.93866 0.95331 0.95517 0.96702 0.98820 1.00339 1.01161 1.02238 1.04943 1.05763 1.07119 1.07622 1.09367 1.10785 1.11077 1.13015 1.14329 1.14888 1.15657 1.17438 1.18690 1.19991 1.23219 1.26154 1.26965 1.29239 1.30890 1.35216 1.35310 1.43116 1.44041 1.44586 1.47679 1.56101 1.67370 1.68418 1.74124 1.80700 22.23873 22.37935 22.43797 22.47995 22.51866 22.53091 22.54595 22.57880 22.59994 22.61654 22.63868 22.65610 22.66196 22.69141 22.73930 22.77343 31.29053 31.39787 31.45648 31.52394 41.44784 41.51218 41.51674 41.54820 41.55625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276245 -0.255679 -0.415099 -0.233968 -0.164960 0.013997 -0.141229 -0.363536 -0.008986 -0.351156 -0.434199 -0.382406 -0.306879 -0.479636 0.273075 0.167878 0.210757 -0.325495 -0.391994 0.197161 -0.380830 -0.188806 0.174868 0.064672 -0.061751 0.201737 0.220774 0.196960 0.228842 0.211730 0.224793 0.226455 0.222515 0.250775 0.257311 0.317555 0.258371 0.269312 0.234947 0.376919 0.361452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N N C C C C C C C C C C C C C C C C -0.276245 -0.255679 -0.038180 -0.233968 -0.164960 0.013997 -0.141229 -0.002084 -0.008986 0.071354 -0.008397 0.054117 0.142090 0.028450 0.273075 0.167878 0.210757 -0.007941 -0.133623 0.197161 -0.111518 0.046140 0.174868 0.064672 -0.061751 0.00000 1.71160649e+00 3.06590952e-01 1.00738886e+00 2.55144236e+02 5.19941698e+01 3.00030404e+02 3.54641819e+01 -1.68234830e+01 1.50753275e+02 -2.4671 0.0008 0.0008 0.0009 2.9514 6.1652 9.9472 15.6485 18.6579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 9.6376 15.5933 18.6533 34.0052 40.6048 54.5935 65.0992 71.2642 84.4259 99.6298 117.7898 132.2461 155.4378 192.3089 228.2964 233.9286 254.2539 258.8068 273.8492 297.7520 331.0871 340.5794 361.6511 370.7544 432.0664 439.1410 476.0526 500.7279 514.2341 523.5436 552.7393 582.2042 591.5543 605.6845 612.9676 632.7862 639.6954 697.4358 701.3464 723.6324 723.9404 741.0851 756.4325 762.9707 791.3643 795.7616 823.9756 839.8811 842.6557 871.7748 878.3999 894.8853 904.3482 933.7250 949.3505 967.1361 974.4355 984.8180 998.0219 1035.8160 1043.7665 1068.8393 1069.5843 1071.0480 1084.9325 1109.0474 1115.6051 1117.9712 1137.3698 1152.5279 1182.3840 1199.0905 1202.0912 1234.7354 1237.6246 1248.3480 1253.8804 1256.7291 1279.0066 1292.8509 1306.3211 1343.1672 1351.3569 1361.7014 1374.6466 1381.7044 1403.2456 1406.5618 1436.4764 1437.6277 1452.1750 1456.9206 1463.6772 1478.8031 1481.9709 1494.8246 1571.7632 1601.8464 1608.0531 1667.0445 1690.2881 2969.7055 2979.5631 2987.2773 2989.0988 2995.6851 3026.0232 3029.5725 3040.5921 3053.6525 3065.4256 3147.8476 3172.5072 3177.1970 3188.5740 3512.1514 3608.4854 8.2085 8.6434 10.4198 9.9845 7.7250 3.7720 6.1025 1.9859 3.9173 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