Gaussian 09 GINC-KIMIK2063 CBGUSER 000231315 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:10,7,15,13,14,6,11,12,8,5,9,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s7;s8;s8;s11;s12;s13s14;s2s3s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19549.inp" -scrdir="/scratch/" chk=000231315.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 14 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 9 16 9 16 27 16 31 32 6 8 9 17 7 18 19 10 20 21 11 12 22 23 24 13 25 14 26 15 28 15 29 30 1.2052 1.2092 1.4294 1.4414 1.0251 1.4113 1.0136 1.0068 1.5428 1.5106 1.5345 1.1239 1.5331 1.108 1.1108 1.5264 1.109 1.1075 1.4037 1.4025 1.0964 1.0965 1.0959 1.3966 1.0903 1.3981 1.0886 1.3991 1.0896 1.3979 1.0894 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 16 16 31 6 6 6 8 8 9 5 5 5 7 7 18 6 6 6 10 10 20 5 5 11 1 1 3 7 7 7 22 22 23 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 27 27 31 32 32 8 9 17 9 17 17 7 18 19 18 19 19 10 20 21 20 21 21 11 12 12 3 5 5 22 23 24 23 24 24 13 25 25 14 26 26 15 28 28 15 29 29 14 30 30 3 4 4 123.7956 118.5275 117.6657 116.4825 121.4982 114.4954 111.5067 109.3281 107.81 111.1042 110.028 106.9026 111.789 110.0217 109.2325 110.2954 110.2688 105.0125 111.3089 109.8514 110.1414 109.7791 109.6832 105.9354 120.4991 119.8152 119.6854 121.6997 125.2611 113.0365 111.6883 111.7204 111.17 107.2791 107.3572 107.3844 120.0405 120.0174 119.9411 120.0133 120.3355 119.6479 120.2187 119.8181 119.9628 120.2324 119.7865 119.9809 119.8095 120.0712 120.1189 124.2535 122.0705 113.4513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 27 27 9 9 27 27 31 31 32 32 8 8 8 9 9 9 17 17 17 6 6 9 9 17 17 6 6 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 12 12 5 5 11 11 8 8 25 25 8 8 26 26 11 11 28 28 12 12 29 29 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 1 5 1 5 2 4 2 4 2 3 2 3 7 18 19 7 18 19 7 18 19 11 12 11 12 11 12 1 3 1 3 1 3 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 14 26 14 26 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 15.3362 -165.2318 -165.9116 13.5204 33.8401 -151.5228 -144.9221 29.715 -10.7316 174.499 -158.7859 26.4447 67.9035 -55.0012 -169.7802 -168.8436 68.2517 -46.5273 -52.9756 -175.8803 69.3407 67.7719 -112.0409 -54.4639 125.7233 -172.6538 7.5334 -0.1691 -179.5772 123.3221 -56.0861 -116.6146 63.9772 179.5517 -58.6452 57.6713 -57.6993 64.1038 -179.5797 57.8304 179.6335 -64.0501 60.2949 -59.8717 -179.8165 -61.5502 178.2831 58.3384 -177.5591 62.2742 -57.6706 -179.8918 -0.2667 -0.0788 179.5463 179.8426 0.5065 0.0282 -179.3078 0.003 179.7919 -179.6224 0.1665 0.0985 -179.7309 179.4391 -0.3902 0.1234 179.8715 -179.6652 0.0828 -0.1742 -179.9222 179.6548 -0.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7543 LenP2D= 24874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00231 0.00329 0.00416 0.00622 0.00823 0.01186 0.01295 0.01323 0.01510 0.01687 0.02060 0.02090 0.02093 0.02105 0.02109 0.02114 0.02118 0.02125 0.03442 0.03569 0.03921 0.04043 0.04745 0.04849 0.05390 0.05499 0.05558 0.05617 0.06547 0.08282 0.08455 0.12162 0.12213 0.15046 0.15644 0.15953 0.15999 0.16000 0.16000 0.16001 0.16001 0.16010 0.16034 0.16144 0.19175 0.19637 0.19966 0.21944 0.21992 0.22004 0.22130 0.23442 0.24376 0.24671 0.25064 0.26980 0.28211 0.29171 0.29678 0.30098 0.31096 0.31276 0.32477 0.32721 0.32834 0.32872 0.34012 0.34079 0.34134 0.34608 0.34779 0.34874 0.34914 0.34976 0.35083 0.39130 0.40228 0.41643 0.41663 0.43592 0.44339 0.45328 0.45540 0.45797 0.46078 0.46646 0.48029 0.83037 1.01339 RFO step: Lambda=-1.45806978D-08. 1 2 0.00100768 0.00000080 0.00000044 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.36829 2.36836 2.66256 2.70731 1.93720 2.63777 1.92343 1.92488 2.93473 2.88899 2.95408 2.10171 2.91658 2.09402 2.08901 2.91777 2.09405 2.09736 2.68837 2.68178 2.09084 2.09041 2.08888 2.66722 2.07282 2.67371 2.07344 2.67600 2.07096 2.67044 2.07064 2.07033 2.21671 2.01292 2.05308 2.03737 2.15464 2.07643 1.97320 1.92112 1.87328 1.98427 1.88151 1.82013 1.97250 1.91102 1.88404 1.91403 1.92447 1.85381 1.95838 1.91959 1.90443 1.91093 1.91007 1.85767 2.10618 2.11202 2.06497 2.16409 2.14155 1.97691 1.93623 1.93888 1.94476 1.87763 1.88106 1.88253 2.10884 2.08609 2.08825 2.11227 2.08192 2.08893 2.09909 2.09106 2.09303 2.09552 2.09145 2.09620 2.08567 2.09850 2.09901 2.18322 2.15052 1.94888 0.15475 -2.94931 -3.02082 0.15830 0.33484 -2.84182 -2.77209 0.33444 0.03432 -3.07297 -2.92126 0.25463 1.17792 -0.96124 -2.97215 -2.86517 1.27886 -0.73205 -0.89457 -3.03373 1.23855 1.06269 -2.07312 -1.14423 2.00315 3.13039 -0.00541 0.40184 -2.77673 2.63586 -0.54271 -1.60275 1.50187 -3.13083 -0.99921 1.03243 -0.99335 1.13828 -3.11327 1.04203 -3.10952 -1.07789 1.06139 -1.02630 -3.12588 -1.07516 3.12033 1.02076 -3.10511 1.09038 -1.00919 -3.13282 0.00637 0.00313 -3.14086 3.13129 0.00153 -0.00464 -3.13440 -0.00042 3.13780 -3.13961 -0.00140 0.00344 -3.13279 3.13316 -0.00308 -0.00087 3.13614 -3.13908 -0.00207 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-0.00032 -0.00044 -0.00045 -0.00057 -0.00048 -0.00060 0.00077 0.00093 0.00088 0.00104 0.00084 0.00100 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00013 -0.00012 -0.00001 0.00000 0.00011 0.00014 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 2.36834 2.36834 2.66242 2.70729 1.93723 2.63775 1.92342 1.92487 2.93474 2.88903 2.95408 2.10169 2.91655 2.09401 2.08901 2.91779 2.09405 2.09735 2.68833 2.68178 2.09083 2.09039 2.08887 2.66722 2.07281 2.67369 2.07343 2.67597 2.07095 2.67043 2.07064 2.07032 2.21677 2.01298 2.05297 2.03736 2.15453 2.07644 1.97321 1.92116 1.87319 1.98436 1.88143 1.82016 1.97251 1.91104 1.88406 1.91401 1.92448 1.85378 1.95837 1.91963 1.90442 1.91092 1.91007 1.85767 2.10622 2.11197 2.06498 2.16400 2.14146 1.97709 1.93624 1.93888 1.94478 1.87763 1.88105 1.88253 2.10883 2.08611 2.08825 2.11227 2.08193 2.08893 2.09910 2.09104 2.09304 2.09553 2.09146 2.09618 2.08567 2.09851 2.09900 2.18323 2.15056 1.94883 0.15474 -2.94949 -3.02086 0.15809 0.33556 -2.84121 -2.77133 0.33508 0.03418 -3.07301 -2.92069 0.25531 1.17734 -0.96181 -2.97270 -2.86559 1.27845 -0.73244 -0.89499 -3.03413 1.23816 1.06237 -2.07355 -1.14468 2.00258 3.12991 -0.00601 0.40261 -2.77579 2.63674 -0.54167 -1.60191 1.50287 -3.13086 -0.99922 1.03242 -0.99337 1.13826 -3.11328 1.04197 -3.10958 -1.07793 1.06135 -1.02634 -3.12591 -1.07523 3.12027 1.02069 -3.10517 1.09032 -1.00925 -3.13295 0.00626 0.00312 -3.14086 3.13140 0.00167 -0.00465 -3.13438 -0.00040 3.13779 -3.13960 -0.00141 0.00345 -3.13278 3.13314 -0.00309 -0.00088 3.13614 -3.13907 -0.00205 -0.00062 -3.13764 3.13559 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.006560 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.593332e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 9 16 9 16 27 16 31 32 6 8 9 17 7 18 19 10 20 21 11 12 22 23 24 13 25 14 26 15 28 15 29 30 1.2532 1.2533 1.409 1.4326 1.0251 1.3958 1.0178 1.0186 1.553 1.5288 1.5632 1.1122 1.5434 1.1081 1.1055 1.544 1.1081 1.1099 1.4226 1.4191 1.1064 1.1062 1.1054 1.4114 1.0969 1.4149 1.0972 1.4161 1.0959 1.4131 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 16 16 16 31 6 6 6 8 8 9 5 5 5 7 7 18 6 6 6 10 10 20 5 5 11 1 1 3 7 7 7 22 22 23 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 27 27 31 32 32 8 9 17 9 17 17 7 18 19 18 19 19 10 20 21 20 21 21 11 12 12 3 5 5 22 23 24 23 24 24 13 25 25 14 26 26 15 28 28 15 29 29 14 30 30 3 4 4 127.0079 115.3321 117.6331 116.7325 123.4517 118.9705 113.0561 110.0723 107.331 113.6905 107.8027 104.2857 113.0162 109.4937 107.9476 109.6657 110.2641 106.2154 112.2071 109.9846 109.1159 109.4882 109.439 106.4368 120.675 121.01 118.3142 123.9931 122.7017 113.2687 110.9381 111.0899 111.4268 107.5805 107.7766 107.8608 120.8275 119.5242 119.6482 121.0242 119.2855 119.6868 120.2689 119.8087 119.922 120.0647 119.8313 120.1033 119.5 120.2351 120.2644 125.0895 123.2157 111.6628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 27 27 9 9 27 27 31 31 32 32 8 8 8 9 9 9 17 17 17 6 6 9 9 17 17 6 6 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 12 12 5 5 11 11 8 8 25 25 8 8 26 26 11 11 28 28 12 12 29 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 9 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 1 5 1 5 2 4 2 4 2 3 2 3 7 18 19 7 18 19 7 18 19 11 12 11 12 11 12 1 3 1 3 1 3 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 14 26 14 26 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 8.8666 -168.9831 -173.0801 9.0702 19.1851 -162.8243 -158.8288 19.1618 1.9666 -176.0681 -167.376 14.5893 67.4897 -55.075 -170.2917 -164.1619 73.2734 -41.9433 -51.2549 -173.8196 70.9637 60.8874 -118.7808 -65.5597 114.7721 179.3583 -0.3099 23.0239 -159.0946 151.0235 -31.0951 -91.8308 86.0507 -179.3836 -57.2502 59.1541 -56.9149 65.2185 -178.3771 59.704 -178.1627 -61.7583 60.8132 -58.8027 -179.0995 -61.6022 178.7819 58.4851 -177.9099 62.4742 -57.8226 -179.4976 0.3653 0.1794 -179.9578 179.4098 0.0878 -0.2661 -179.5881 -0.0239 179.7825 -179.8866 -0.0802 0.1973 -179.4955 179.5166 -0.1762 -0.0498 179.6876 -179.856 -0.1186 -0.0357 -179.773 179.6563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:10,7,15,13,14,6,11,12,8,5,9,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s7;s8;s8;s11;s12;s13s14;s2s3s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.955023 0.000000 2.303488 2.345645 0.000000 4.137300 2.294802 2.385060 0.000000 2.437712 4.391296 2.472683 4.840117 0.000000 2.781163 5.363254 3.802940 6.154658 1.542771 0.000000 4.291182 6.698593 5.007801 7.384496 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3.100226 4.493093 2.739450 5.032070 1.123922 2.168881 2.714213 2.169809 2.149562 4.141739 3.451418 2.602097 4.593188 3.997261 4.812763 4.018884 0.000000 2.847468 5.681062 4.137745 6.354572 2.185955 1.108026 2.180925 2.740605 2.822812 2.762984 2.846000 3.943281 4.083703 4.910321 4.971181 5.308099 3.096023 0.000000 2.540766 5.097093 4.004026 6.290113 2.177817 1.110759 2.182642 3.469877 2.635632 2.764717 4.102729 4.486062 5.441678 5.736291 6.139074 5.020850 2.554696 1.760429 0.000000 4.824453 7.158190 5.206928 7.511965 2.783365 2.175975 1.108995 2.748977 4.241053 2.169208 3.441833 3.021234 4.203472 3.867457 4.388179 6.606746 3.031351 2.546290 3.100328 0.000000 4.652824 6.706025 5.104621 7.461453 2.779534 2.178572 1.107509 3.481685 4.121848 2.166865 4.543343 3.705759 5.539638 4.878598 5.684036 6.381271 2.474927 3.099441 2.550511 1.769426 0.000000 5.238175 8.052476 6.551403 8.858824 4.234587 2.798097 2.183777 4.634517 5.238292 1.096372 4.848193 5.367814 5.728319 6.173162 6.336750 7.769067 4.722487 2.580019 3.127608 2.536844 3.091815 0.000000 5.072732 7.646914 6.465051 8.810086 4.228275 2.795310 2.184285 5.100225 5.136195 1.096516 5.678537 5.780165 6.765922 6.851571 7.292184 7.572186 4.384577 3.120199 2.577497 3.094566 2.539843 1.765939 0.000000 6.182256 8.723085 7.165163 9.545039 4.716308 3.485764 2.176979 5.145061 5.966458 1.095929 5.728932 5.485447 6.536006 6.324172 6.808231 8.442554 4.809447 3.775543 3.775420 2.508428 2.502006 1.766352 1.766777 0.000000 3.200537 5.356059 3.484643 5.151711 2.739198 3.071676 4.079227 2.165681 2.852991 4.996290 1.090290 3.415410 2.158547 3.887223 3.410922 4.584196 3.819299 2.466802 3.848177 3.853056 4.861862 4.690991 5.542890 5.849296 0.000000 5.040544 6.106337 3.949334 5.801573 2.728735 3.743897 3.609934 2.166602 3.908126 5.097687 3.416126 1.088598 3.885932 2.155323 3.407503 5.282718 2.338744 4.400874 4.551041 3.163111 3.370185 5.608892 5.729129 5.418042 4.319549 0.000000 3.188740 3.171466 1.025106 2.569896 2.584448 4.087194 5.070293 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6.456374 7.806414 4.751360 2.602193 3.190495 2.542486 3.107301 0.000000 5.022521 7.932264 6.523464 8.835743 4.275243 2.820780 2.199282 5.180869 5.181211 1.106197 5.671092 5.990374 6.796403 7.067735 7.428018 7.712338 4.434925 3.127183 2.621075 3.107496 2.550474 1.785278 0.000000 6.212377 8.986592 7.231901 9.535095 4.777917 3.528124 2.202920 5.243248 6.044209 1.105387 5.716543 5.739860 6.564371 6.586214 6.964831 8.563298 4.855374 3.808283 3.825667 2.529266 2.525188 1.786858 1.787628 0.000000 3.832265 5.449844 3.404045 4.958519 2.766685 3.022607 3.983420 2.182886 3.106915 4.878627 1.096891 3.436083 2.174165 3.920278 3.442904 4.550404 3.828971 2.378226 3.827921 3.739314 4.799956 4.533638 5.440451 5.732086 0.000000 4.984408 5.983745 3.869437 5.519968 2.766124 3.889999 3.884929 2.177427 3.854508 5.403423 3.435337 1.097220 3.916463 2.177943 3.441594 5.102157 2.336932 4.535797 4.650323 3.464435 3.665045 5.887955 6.012252 5.765616 4.344742 0.000000 3.216096 3.243885 1.025124 2.480859 2.523834 3.973487 5.041519 2.311743 2.066894 6.426699 2.825984 2.832285 3.646289 3.655680 4.004363 2.113217 2.900415 4.201955 4.438518 4.993000 5.220466 6.599321 6.770681 7.231825 3.198201 3.212141 0.000000 6.185089 7.187398 5.066819 5.925421 4.739198 5.188907 5.682466 3.454038 5.257821 6.569816 2.175080 3.915165 1.095902 3.437945 2.180484 6.062226 5.583408 4.626669 6.154725 4.995351 6.453655 6.138111 7.377393 7.160537 2.498814 5.012353 4.430483 0.000000 6.962537 7.603650 5.394264 6.405025 4.743628 5.742557 5.618585 3.455111 5.735840 6.972991 3.919112 2.178276 3.439475 1.095735 2.179641 6.489880 4.692353 6.031658 6.702199 4.797518 5.665237 7.201069 7.813389 7.191703 5.015988 2.503349 4.443997 4.346981 0.000000 7.438626 8.117475 5.878442 6.590713 5.478552 6.244258 6.346559 3.949807 6.278392 7.464966 3.444945 3.444276 2.183571 2.181229 1.095569 6.899117 5.915847 6.074429 7.293322 5.438318 6.806733 7.311837 8.386700 7.800796 4.347017 4.347805 4.948730 2.514415 2.514868 0.000000 4.996442 2.544279 3.269664 1.017835 5.745094 7.025108 8.318314 5.760124 4.552111 9.584507 5.879248 6.187983 6.406831 6.695324 6.799994 2.064595 6.036660 7.112052 7.149673 8.411482 8.463863 9.686920 9.727104 10.494305 5.909322 6.452068 3.483888 6.812450 7.290354 7.459156 0.000000 4.695773 3.248205 2.546768 1.018602 4.760311 6.084786 7.267294 4.398826 3.905336 8.574760 4.360711 4.779436 4.717298 5.110955 5.084305 2.133880 5.186185 6.086603 6.458147 7.176776 7.518517 8.607329 8.891227 9.430458 4.536195 5.239582 2.311936 5.130141 5.763474 5.719869 1.754387 0.000000 0.5734552 0.3796170 0.2531727 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8256 NPrTT= 42000 LenC2= 7548 LenP2D= 24886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.85D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.489618214464 -725.331757617125 0.157860597339 -725.758844121064 -0.427086503939 -725.826300871773 -0.067456750709 -725.902901967636 -0.076601095863 -725.911795648711 -0.008893681076 -725.912360852470 -0.000565203759 -725.912449552994 -0.000088700524 -725.912454848796 -0.000005295802 -725.912354976749 0.000099872047 -725.912354944133 0.000000032616 -725.912355226037 -0.000000281903 -725.912355310769 -0.000000084732 -725.912355329051 -0.000000018282 -725.912355331325 -0.000000002274 -725.912355331340 -0.000000000015 -725.912355331370 -0.000000000030 -725.912355331 17 7.230097079023e+02 -3.844511924276e+03 1.319665149593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55914917e+00 -1.70654532e+00 7.64110294e-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 8 8 7 7 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 0.029759425 0.036889883 -0.055187448 0.048680544 0.043773464 -0.012224935 -0.000180798 -0.004358265 0.000144047 -0.004985511 0.007710701 -0.004184875 0.004055425 0.010563659 0.002881921 0.003900656 0.004733084 -0.000736266 -0.002420378 -0.003164021 0.000389224 0.007588140 0.005790463 0.007531603 -0.016687499 -0.042146315 0.053009440 -0.004033703 0.003993867 0.001032769 0.001456337 0.001423397 -0.006623820 -0.000498887 -0.000047544 0.004184941 -0.001805308 -0.003786852 -0.009997628 -0.005600380 -0.003964310 0.009870678 -0.007310038 -0.008310872 0.000454373 -0.040146445 -0.042680705 0.014287957 -0.002228223 -0.003999803 -0.007374275 -0.000635782 -0.000936341 0.001021982 -0.001711414 -0.001679852 0.001564012 0.000276685 0.000513165 -0.000313607 0.001671852 0.000370594 0.000962837 -0.001659969 -0.002469555 -0.005724681 0.005108654 0.003852535 -0.000295451 -0.005181608 0.003099878 0.002882151 0.002464456 0.001272659 -0.003442453 0.002079230 0.003075990 0.004019660 -0.000811515 0.001421602 -0.001078753 -0.001005753 -0.002120443 -0.003648635 -0.002194953 -0.001503399 0.003690061 -0.003200425 -0.003715785 0.000052191 0.008041501 0.002406450 0.002875076 -0.012784315 -0.006007330 -0.000022096 0.055187448 0.014356191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.924501478137 -725.924522537885 -0.000021059747 -725.924521884040 0.000000653844 -725.924522696530 -0.000000812490 -725.924522724236 -0.000000027706 -725.924522739487 -0.000000015251 -725.924522739848 -0.000000000360 -725.924522739860 -0.000000000012 -725.924522739848 0.000000000012 -725.924522740 9 7.223116285174e+02 -3.826592513307e+03 1.311066220637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746211 -18.738737 -14.044214 -14.029744 -10.041622 -10.014437 -9.934073 -9.927641 -9.924760 -9.924664 -9.923820 -9.923524 -9.922382 -9.893120 -9.891210 -9.880012 -0.974703 -0.951433 -0.863400 -0.825572 -0.796953 -0.741672 -0.696952 -0.692095 -0.660812 -0.619539 -0.578324 -0.563772 -0.548394 -0.526660 -0.520062 -0.513192 -0.483669 -0.471764 -0.435812 -0.433071 -0.411222 -0.404768 -0.397695 -0.389380 -0.384349 -0.375296 -0.365739 -0.356172 -0.344948 -0.342050 -0.332574 -0.326044 -0.316252 -0.304270 -0.294944 -0.287706 -0.279906 -0.248064 -0.247091 -0.240962 -0.237536 -0.222283 -0.199329 -0.061262 -0.058809 -0.051130 0.010733 0.032902 0.072769 0.080416 0.084760 0.089085 0.094062 0.103472 0.105893 0.114518 0.122232 0.125926 0.136245 0.140202 0.148363 0.162851 0.165092 0.174740 0.180970 0.181695 0.193591 0.199389 0.209519 0.211238 0.221912 0.223930 0.229445 0.237624 0.257618 0.260391 0.263840 0.273409 0.276474 0.284076 0.289491 0.296235 0.301312 0.310834 0.320980 0.328263 0.333890 0.340842 0.345056 0.352707 0.365569 0.369978 0.376559 0.384439 0.395457 0.401285 0.412200 0.422766 0.431495 0.434757 0.455579 0.467202 0.471303 0.473219 0.480077 0.493243 0.508918 0.530028 0.535127 0.536716 0.562441 0.574707 0.585794 0.598596 0.608252 0.618585 0.629221 0.638267 0.671161 0.708046 0.737003 0.746675 0.767802 0.780957 0.799471 0.809589 0.838449 0.862869 0.873422 0.882102 0.896528 0.900895 0.910359 0.936550 0.943743 0.954187 0.964746 1.014012 1.016616 1.025956 1.047287 1.075871 1.078056 1.092372 1.109641 1.133515 1.139486 1.148010 1.173685 1.203050 1.230429 1.252413 1.278881 1.338497 1.367095 1.374902 1.480073 1.512317 1.650895 1.700174 22.304508 22.378908 22.460151 22.534452 22.539555 22.545613 22.618470 22.640662 22.660550 22.680433 22.696583 22.761519 31.426410 31.477762 41.535860 41.552437 29.116781 29.117416 22.044049 22.046454 15.960755 15.957546 15.955015 15.955963 15.955936 15.955500 15.956220 15.954923 15.954556 15.957464 15.958638 15.957643 2.359968 2.625813 2.229302 2.061264 1.502196 1.450165 1.462223 1.601685 1.593054 1.625757 1.547475 1.436235 1.504911 1.623977 1.455367 1.324946 1.167909 1.396337 1.254613 1.442927 1.228190 1.187137 1.360859 1.207876 1.294021 1.251093 2.026050 2.253668 1.469273 1.118590 1.232359 1.394951 1.362792 1.361822 1.402247 1.227099 1.101942 1.571635 1.353690 1.753765 1.918614 2.192614 2.414545 1.559571 1.554914 1.860519 2.317087 1.360604 1.649106 1.230221 1.375832 1.067076 1.286817 1.309083 1.249957 1.178974 1.264447 1.118656 1.690277 1.098459 1.484345 1.216712 1.475144 1.386322 1.568945 1.205338 1.132163 1.543905 1.262577 1.344550 1.243865 1.256957 1.465435 1.482152 1.445433 1.427288 1.325458 1.508342 1.318332 1.474012 1.446622 1.307022 1.732462 1.641871 1.825196 1.621435 1.522473 1.641600 1.561395 1.862437 1.679924 1.976616 1.853911 1.869106 1.839729 2.002032 1.733217 2.144293 1.939630 2.180979 2.547098 2.314086 2.530220 2.407561 2.490665 2.133482 2.447455 1.920155 2.702005 2.362411 1.938135 2.032389 2.124334 2.840072 2.392984 2.101729 2.162810 2.116644 2.312153 2.553760 2.511873 2.554964 2.522861 2.691596 2.632727 2.609526 2.564436 2.760380 2.938843 2.926677 2.958115 2.932713 2.892025 2.890297 2.827953 2.923936 3.011124 2.987732 2.984450 3.007033 2.755497 2.589528 2.790701 2.643160 2.692605 2.688954 2.718468 2.819653 2.615128 2.704571 2.570254 2.996162 3.286187 2.751961 2.888636 3.619476 2.913792 3.012777 5.085131 5.151907 57.407546 57.395075 57.404773 57.407516 57.406473 57.411394 57.403278 57.394810 57.392755 57.385432 57.384264 57.382654 80.074158 80.075648 105.847293 105.844700 7.223116285174D+02 PT2692.300S Wed Jan 3 14:11:32 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N 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 -0.149122 -0.184546 -0.474598 -0.628666 -0.369416 -0.398589 -0.350259 0.484870 0.198604 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85913 0.98013 0.85089 1.20638 1.16110 1.00402 0.33873 0.32577 0.32733 1.13254 0.85916 0.97914 0.84610 1.09805 1.23257 1.04559 0.26622 0.37965 0.37883 1.15917 0.83109 0.82718 0.72733 0.97998 0.99708 1.14144 0.15144 0.16862 0.45631 1.15911 0.83135 0.82282 0.72624 0.99330 0.94920 1.20288 0.22790 0.17945 0.55639 1.17429 0.81393 0.71810 0.67876 0.84366 0.87903 0.91793 0.04362 0.07130 0.20662 1.17430 0.81421 0.72406 0.63863 0.90068 0.87244 0.88506 0.11842 0.12962 0.14590 1.17430 0.81428 0.72354 0.61192 0.88295 0.88365 0.88765 0.12470 0.09893 0.14974 1.17441 0.81392 0.75127 0.43171 0.81851 0.84519 0.91638 0.08005 0.02074 -0.26496 1.17459 0.81400 0.78914 0.28488 0.89503 0.81683 0.74715 0.08315 0.04983 0.13715 1.17426 0.81436 0.72456 0.68814 0.91247 0.88626 0.90158 0.21713 0.17279 0.20148 1.17438 0.81401 0.75083 0.54921 0.82298 0.86046 0.92998 0.17429 0.12822 0.17057 1.17440 0.81404 0.75179 0.55226 0.82064 0.86188 0.92768 0.18387 0.16496 0.18280 1.17442 0.81413 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0.232091 0.233397 0.346286 0.314632 0.00000 -2.01536414e+00 -2.02347658e+00 5.30074600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1225 -5.1432 1.3473 7.3829 -118.2237 -85.5034 -90.6531 -13.6157 2.0676 3.1047 -20.0969 12.6233 7.4736 -13.6157 2.0676 3.1047 -154.4478 -138.6386 -35.9965 -7.4763 -109.3920 -7.0473 -30.0683 -35.8050 -9.1375 7.8974 -3479.5702 -2351.0970 -421.3072 14.2291 63.0199 125.3415 118.7639 47.0240 96.8737 -763.8474 -575.0655 -486.9599 42.1503 19.5727 95.4503 0 -725.9245227 6.866E-9 1.455E-5 -14.9415891,9.3851351,5.556454,-10.1229621,1.5372217,2.3082997 C01 [X(C12H16N2O2)] -2.0153641 -2.0234766 0.5300746 @ 0.000014274 0.000017309 -0.000015991 -0.000024607 -0.000009981 0.000003899 0.000004417 0.000057523 -0.000025534 -0.000001009 0.000018399 -0.000008889 0.000020712 0.000013547 -0.000020407 -0.000012524 -0.000003934 0.000027226 0.000003431 -0.000010620 0.000004572 -0.000029637 -0.000015284 -0.000004717 -0.000012891 -0.000056829 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AuxInfo=1/0/N:10,7,15,13,14,6,11,12,8,5,9,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s7;s8;s8;s11;s12;s13s14;s2s3s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000231315 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:10,7,15,13,14,6,11,12,8,5,9,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s7;s8;s8;s11;s12;s13s14;s2s3s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20244.inp" -scrdir="/scratch/" chk=000231315-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 14 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 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 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 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 (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| 0.000283 0.000069 0.117528 0.030245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044966e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.2901432677 192 448 192 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:10,7,15,13,14,6,11,12,8,5,9,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s7;s8;s8;s11;s12;s13s14;s2s3s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967009 0.000000 2.351653 2.384847 0.000000 4.283199 2.331459 2.340353 0.000000 2.476121 4.503383 2.483762 4.785632 0.000000 2.845979 5.531414 3.790529 6.091831 1.552994 0.000000 4.304138 6.907527 5.053623 7.355584 2.582277 1.543389 0.000000 3.715347 5.185856 2.829694 4.744308 1.528790 2.570723 3.171364 0.000000 1.253243 3.024111 1.408967 3.681775 1.563229 2.553795 3.929229 2.588696 0.000000 5.196216 8.027728 6.340381 8.641256 3.955817 2.562692 1.544018 4.568366 5.101618 0.000000 4.211850 5.612395 3.329586 4.883293 2.565184 3.167512 3.871659 1.422622 3.225937 4.992233 0.000000 4.842160 5.907928 3.601934 5.207321 2.566438 3.663461 3.819102 1.419135 3.650794 5.291117 2.439867 0.000000 5.572264 6.625426 4.363493 5.457541 3.865963 4.481479 4.926749 2.464535 4.535237 5.988767 1.411430 2.819272 0.000000 6.067562 6.882136 4.579404 5.753520 3.870927 4.848571 4.888026 2.466885 4.851390 6.242465 2.823405 1.414866 2.443975 0.000000 6.378022 7.205385 4.903775 5.871166 4.383009 5.185838 5.365548 2.854248 5.216092 6.554491 2.452008 2.449917 1.416080 1.413133 0.000000 2.978617 1.253280 1.432645 1.395847 3.865484 5.077542 6.407868 4.236309 2.543166 7.636206 4.587950 4.900669 5.487008 5.755614 6.018142 0.000000 2.944553 4.702032 2.894369 5.123370 1.112177 2.162816 2.728777 2.147983 2.130409 4.183766 3.455652 2.604715 4.612444 4.017865 4.841609 4.169122 0.000000 3.119327 5.781595 4.031226 6.180998 2.188201 1.108109 2.181984 2.783051 2.900387 2.784441 2.840130 4.057550 4.118593 5.040105 5.069403 5.268858 3.082918 0.000000 2.426806 5.317305 4.012626 6.295402 2.166071 1.105457 2.187675 3.494698 2.621141 2.814685 4.116621 4.569984 5.483499 5.835501 6.221655 5.116800 2.540709 1.770332 0.000000 4.927239 7.309523 5.220020 7.412382 2.813277 2.186095 1.108123 2.823348 4.312390 2.180258 3.413936 3.251435 4.226027 4.097705 4.525107 6.637718 3.023523 2.555289 3.103500 0.000000 4.517089 6.959066 5.224691 7.529482 2.815349 2.176189 1.109875 3.556176 4.139536 2.180927 4.549756 3.916233 5.587619 5.086963 5.820543 6.534343 2.501102 3.094113 2.527605 1.776447 0.000000 5.404447 8.249730 6.524684 8.740900 4.277011 2.834380 2.197535 4.706692 5.327015 1.106427 4.806317 5.574030 5.725074 6.385906 6.456375 7.806414 4.751360 2.602193 3.190496 2.542486 3.107301 0.000000 5.022521 7.932264 6.523464 8.835744 4.275243 2.820780 2.199282 5.180870 5.181211 1.106196 5.671092 5.990374 6.796404 7.067735 7.428019 7.712338 4.434925 3.127183 2.621075 3.107496 2.550474 1.785278 0.000000 6.212377 8.986592 7.231902 9.535095 4.777916 3.528124 2.202919 5.243248 6.044208 1.105387 5.716543 5.739860 6.564371 6.586213 6.964831 8.563298 4.855374 3.808282 3.825668 2.529266 2.525188 1.786858 1.787628 0.000000 3.832265 5.449844 3.404045 4.958519 2.766685 3.022607 3.983421 2.182886 3.106915 4.878627 1.096891 3.436083 2.174165 3.920277 3.442904 4.550404 3.828971 2.378226 3.827922 3.739314 4.799956 4.533638 5.440451 5.732086 0.000000 4.984407 5.983745 3.869437 5.519968 2.766123 3.889998 3.884929 2.177427 3.854507 5.403423 3.435337 1.097220 3.916463 2.177943 3.441594 5.102157 2.336932 4.535797 4.650323 3.464434 3.665044 5.887955 6.012251 5.765616 4.344741 0.000000 3.216095 3.243886 1.025124 2.480860 2.523834 3.973487 5.041519 2.311743 2.066895 6.426699 2.825983 2.832285 3.646289 3.655680 4.004363 2.113217 2.900415 4.201956 4.438518 4.993000 5.220466 6.599321 6.770681 7.231825 3.198201 3.212141 0.000000 6.185089 7.187398 5.066819 5.925421 4.739198 5.188907 5.682467 3.454038 5.257821 6.569816 2.175080 3.915165 1.095903 3.437945 2.180485 6.062226 5.583408 4.626669 6.154726 4.995351 6.453655 6.138111 7.377394 7.160537 2.498813 5.012353 4.430482 0.000000 6.962537 7.603651 5.394265 6.405026 4.743628 5.742556 5.618585 3.455111 5.735840 6.972991 3.919112 2.178276 3.439475 1.095736 2.179641 6.489880 4.692354 6.031658 6.702199 4.797517 5.665237 7.201069 7.813389 7.191703 5.015988 2.503349 4.443998 4.346982 0.000000 7.438625 8.117475 5.878442 6.590713 5.478552 6.244258 6.346559 3.949807 6.278392 7.464967 3.444944 3.444277 2.183570 2.181229 1.095569 6.899117 5.915847 6.074429 7.293323 5.438318 6.806733 7.311837 8.386700 7.800795 4.347016 4.347805 4.948730 2.514415 2.514869 0.000000 4.996441 2.544279 3.269663 1.017835 5.745095 7.025108 8.318314 5.760124 4.552111 9.584507 5.879248 6.187983 6.406830 6.695325 6.799994 2.064594 6.036659 7.112053 7.149672 8.411482 8.463863 9.686920 9.727104 10.494305 5.909322 6.452069 3.483888 6.812450 7.290355 7.459156 0.000000 4.695772 3.248205 2.546767 1.018602 4.760312 6.084786 7.267294 4.398826 3.905336 8.574760 4.360711 4.779436 4.717297 5.110956 5.084305 2.133879 5.186184 6.086604 6.458147 7.176776 7.518516 8.607329 8.891227 9.430458 4.536194 5.239582 2.311936 5.130141 5.763475 5.719870 1.754387 0.000000 C12H16N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:10,7,15,13,14,6,11,12,8,5,9,16,4,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s7;s8;s8;s11;s12;s13s14;s2s3s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5734552 0.3796170 0.2531727 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= 8256 NPrTT= 42000 LenC2= 7548 LenP2D= 24886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.85D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.501134339576 -725.197434435761 0.303699903814 -725.758140329325 -0.560705893563 -725.888945824250 -0.130805494925 -725.908620539834 -0.019674715584 -725.923628351670 -0.015007811837 -725.924371575761 -0.000743224090 -725.924426392353 -0.000054816592 -725.924432599687 -0.000006207334 -725.924518803452 -0.000086203765 -725.924517791601 0.000001011851 -725.924519199021 -0.000001407421 -725.924519166585 0.000000032436 -725.924519228020 -0.000000061435 -725.924519230588 -0.000000002568 -725.924519230699 -0.000000000111 -725.924519230742 -0.000000000043 -725.924519230733 0.000000000009 -725.924519231 18 7.223115393919e+02 -3.826592006108e+03 1.311065804217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 3.15D+02 6.33D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 9.29D+01 1.37D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 2.15D-01 4.24D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 7.81D-05 8.22D-04. 61 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 8.53D-09 1.11D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 4.62D-13 9.22D-08. 3 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 2.71D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.318 -4.919 177.037 2.146 -0.316 119.104 194.445 -27.603 345.586 5.954 -5.294 239.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1805.400S Wed Jan 3 14:19:23 2018 -18.74622 -18.73875 -14.04422 -14.02975 -10.04162 -10.01444 -9.93408 -9.92764 -9.92478 -9.92468 -9.92384 -9.92354 -9.92239 -9.89311 -9.89120 -9.88000 -0.97471 -0.95144 -0.86340 -0.82557 -0.79696 -0.74167 -0.69695 -0.69210 -0.66081 -0.61954 -0.57833 -0.56378 -0.54840 -0.52666 -0.52006 -0.51319 -0.48367 -0.47177 -0.43582 -0.43307 -0.41122 -0.40477 -0.39770 -0.38939 -0.38435 -0.37530 -0.36574 -0.35617 -0.34495 -0.34207 -0.33258 -0.32605 -0.31626 -0.30427 -0.29494 -0.28770 -0.27990 -0.24807 -0.24709 -0.24097 -0.23754 -0.22228 -0.19933 -0.06126 -0.05882 -0.05113 0.01073 0.03290 0.07277 0.08040 0.08476 0.08909 0.09407 0.10347 0.10589 0.11452 0.12223 0.12592 0.13626 0.14020 0.14836 0.16285 0.16510 0.17474 0.18097 0.18170 0.19361 0.19938 0.20952 0.21126 0.22192 0.22393 0.22945 0.23764 0.25762 0.26041 0.26380 0.27341 0.27648 0.28411 0.28942 0.29625 0.30131 0.31082 0.32098 0.32822 0.33386 0.34083 0.34506 0.35270 0.36555 0.36998 0.37656 0.38444 0.39543 0.40115 0.41221 0.42279 0.43149 0.43475 0.45558 0.46722 0.47130 0.47322 0.48007 0.49325 0.50892 0.53005 0.53512 0.53672 0.56243 0.57470 0.58579 0.59859 0.60825 0.61858 0.62921 0.63822 0.67112 0.70802 0.73702 0.74667 0.76782 0.78095 0.79946 0.80957 0.83842 0.86287 0.87342 0.88210 0.89653 0.90089 0.91035 0.93653 0.94375 0.95419 0.96475 1.01401 1.01662 1.02594 1.04728 1.07587 1.07800 1.09238 1.10965 1.13351 1.13951 1.14801 1.17369 1.20304 1.23043 1.25242 1.27887 1.33851 1.36711 1.37494 1.48007 1.51232 1.65094 1.70020 22.30450 22.37891 22.46015 22.53444 22.53954 22.54562 22.61847 22.64066 22.66055 22.68044 22.69658 22.76151 31.42641 31.47776 41.53585 41.55243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N 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 -0.186048 -0.217889 -0.439784 -0.648655 -0.346955 -0.403417 -0.351628 0.412506 0.208303 -0.692916 -0.374667 -0.434278 -0.236725 -0.224803 -0.245340 0.269146 0.241421 0.201539 0.250842 0.214105 0.190069 0.210118 0.214925 0.215584 0.245809 0.242369 0.328621 0.231366 0.232077 0.233381 0.346287 0.314634 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 O O N N C C C C C C C C C C C C -0.186048 -0.217889 -0.111163 0.012267 -0.105534 0.048964 0.052546 0.412506 0.208303 -0.052288 -0.128858 -0.191909 -0.005359 0.007274 -0.011958 0.269146 0.00000 -8.31920971e-01 2.78074054e+00 -1.09028800e-01 1.43318092e+02 -4.91867828e+00 1.77036953e+02 2.14595583e+00 -3.16303992e-01 1.19103695e+02 -12.6333 -6.0821 -2.1146 -0.0010 -0.0007 -0.0007 15.2305 33.7363 35.6591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8647 33.6809 35.6038 54.0044 68.4456 72.5939 87.2095 133.5312 172.7282 204.2658 232.2704 240.3809 267.1214 299.1651 342.3638 392.5762 403.2291 431.4245 447.9305 503.1484 542.9026 548.7299 573.6579 615.0089 633.8291 644.3753 706.2690 717.9544 733.4198 749.0489 784.3986 797.5745 859.3396 880.9406 895.4972 912.6423 920.8654 947.8798 980.7683 989.4192 998.8976 1020.3863 1035.6961 1056.3496 1062.1314 1072.8238 1107.5458 1118.4000 1166.7463 1173.5521 1189.3898 1197.7157 1218.4168 1231.1290 1280.4773 1293.0676 1296.6152 1301.1398 1337.0552 1349.8680 1378.8530 1390.3936 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