Gaussian 09 GINC-KIMIK2131 CBGUSER 000002960 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.14999999999986 0 1 AuxInfo=1/0/N:15,9,16,11,10,8,12,13,14,17,18,7,4,3,5,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.1/rA:29O1O1NNNN2NC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s5s8;s1s3s12;s10;s4s15;s2s6s13;s5s6s7;s9;s9;s11;s11;s3;s15;s4;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30560.inp" -scrdir="/scratch/" chk=000002960.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 15 15 16 14 17 11 14 23 12 16 25 13 18 27 17 18 18 28 29 9 10 13 11 19 20 12 15 21 22 14 17 16 24 26 1.2351 1.2202 1.4489 1.382 1.0157 1.3867 1.3624 1.0104 1.3576 1.3658 1.0093 1.3976 1.3164 1.3605 1.0141 1.0142 1.5055 1.4371 1.3452 1.5181 1.0954 1.0982 1.3947 1.4301 1.096 1.0958 1.4563 1.5005 1.3709 1.0862 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 12 12 16 13 13 18 17 18 18 28 9 9 10 8 8 8 11 11 19 8 8 12 3 3 3 9 9 21 4 4 10 5 5 8 1 1 3 10 10 16 4 4 15 2 2 6 5 5 6 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 23 23 16 25 25 18 27 27 18 28 29 29 10 13 13 11 19 20 19 20 20 12 15 15 9 21 22 21 22 22 10 14 14 8 17 17 3 12 12 16 24 24 15 26 26 6 13 13 6 7 7 128.7658 115.645 115.3359 111.4139 124.0049 124.5602 109.2039 124.0764 126.7182 106.8151 121.3319 121.3763 117.2918 116.0956 119.8885 124.0119 111.0699 111.1316 110.1143 107.7528 111.2959 105.3138 128.0284 124.5871 107.3836 112.6276 108.1708 105.9728 112.5763 109.5129 107.6564 105.8696 119.1821 134.9459 132.2861 104.1354 123.5785 118.5712 121.1063 120.3224 108.0315 127.9505 114.9175 107.2988 120.5726 131.5625 127.514 125.6498 106.8362 113.0094 118.5169 128.4737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 23 23 23 11 11 23 23 16 16 25 25 12 12 25 25 18 18 27 27 13 13 27 27 18 18 17 17 28 28 29 29 10 10 10 13 13 13 9 9 13 13 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 15 15 8 8 12 12 4 4 10 10 5 5 8 8 10 10 24 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 17 17 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 9 21 22 9 21 22 1 12 1 12 10 14 10 14 15 26 15 26 8 17 8 17 6 7 6 7 2 13 5 7 5 6 5 6 11 19 20 11 19 20 12 15 12 15 5 17 5 17 3 21 22 3 21 22 3 21 22 4 14 4 14 16 24 16 24 1 3 1 3 2 6 2 6 4 26 4 26 50.9512 -74.1184 170.668 -135.1582 99.7722 -15.4413 174.5191 -5.5929 0.6127 -179.4993 0.5152 -179.9644 -177.8821 1.6383 -0.3827 -172.71 178.0039 5.6766 179.9843 0.0007 0.4009 -179.5828 0.0012 -179.9963 179.5707 -0.4267 179.9916 0.0029 -0.0026 179.9945 -179.9869 0.0161 -0.0357 179.9673 66.3548 -173.6968 -57.396 -114.346 5.6024 121.9033 -21.2581 158.3553 159.4748 -20.9117 0.7676 -179.2514 -179.9917 -0.0107 -85.6144 37.0149 156.7397 152.4475 -84.9232 34.8016 37.4593 160.0886 -80.1866 179.2312 -0.1773 -0.4354 -179.8438 -179.461 -34.7976 0.2199 144.8833 -6.9772 173.1377 172.3711 -7.514 -179.9912 -0.0022 0.0233 -179.9877 0.0929 171.2553 -149.7159 21.4465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7710 LenP2D= 25975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.56D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00221 0.00434 0.00589 0.00763 0.00874 0.01236 0.01448 0.01610 0.01753 0.01774 0.01933 0.02175 0.02252 0.02260 0.02385 0.02507 0.02941 0.03405 0.04109 0.04454 0.04642 0.04915 0.05429 0.05631 0.06288 0.09581 0.09714 0.10160 0.12118 0.14032 0.15043 0.15386 0.15701 0.15977 0.15995 0.16003 0.16813 0.19331 0.22899 0.23147 0.24112 0.24544 0.24734 0.24793 0.25099 0.25238 0.26259 0.27318 0.29001 0.30655 0.33312 0.33931 0.34155 0.34262 0.34606 0.35732 0.35917 0.36257 0.37811 0.38801 0.39924 0.41452 0.42290 0.45023 0.45287 0.45293 0.45862 0.46154 0.46508 0.47352 0.48655 0.49610 0.50409 0.51830 0.53290 0.59161 0.61307 0.84637 0.91923 1.10513 RFO step: Lambda=-3.53497597D-08. 1 2 0.00032129 0.00000027 0.00000135 0.00000132 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 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 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 2.42420 2.38762 2.77153 2.60955 1.93113 2.62842 2.61383 1.93434 2.70898 2.63496 1.92179 2.68960 2.53048 2.58812 1.92256 1.92010 2.90428 2.76948 2.63320 2.93197 2.08743 2.09623 2.72231 2.73922 2.09525 2.08682 2.79320 2.90743 2.63829 2.05592 2.05505 2.17104 2.09025 2.00865 1.92967 2.09394 2.25910 1.89587 2.17801 2.17905 1.85741 2.04091 2.14904 2.08926 2.04499 2.03480 2.20192 2.01648 1.91262 1.92920 1.84117 1.88364 1.87397 2.20372 2.22945 1.84608 1.98571 1.93593 1.86330 1.90812 1.89231 1.87429 1.87277 1.98194 2.42845 2.13095 1.78453 2.36682 2.11676 2.10002 2.06589 1.89004 2.17325 2.21978 1.88603 2.12879 2.26835 2.15360 2.23543 1.89371 1.99265 2.12911 2.16139 1.08143 -1.07839 -3.11512 -2.24314 1.88022 -0.15651 2.95964 -0.14761 -0.00664 -3.11390 0.01624 -3.13096 -3.09522 0.04076 -0.00759 3.12771 3.10021 -0.04768 3.11534 0.01234 -0.27818 2.90200 -0.03073 3.10259 -2.92021 0.21312 -3.13701 -0.02492 0.03477 -3.09838 -3.12234 0.01017 0.11534 -3.03534 0.76771 2.84391 -1.37731 -2.42856 -0.35236 1.70961 0.03665 3.06932 -3.04438 -0.01170 -0.07302 3.01466 3.00832 -0.18719 -1.50136 0.67347 2.71172 2.66662 -1.44173 0.59652 0.66759 2.84242 -1.40251 3.03414 -0.09960 -0.01801 3.13144 -3.03668 0.11977 0.01371 -3.11302 -0.20543 2.90217 2.92798 -0.24761 3.11772 0.00742 0.02287 -3.08744 -0.00418 -3.13880 3.12205 -0.01257 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00008 -0.00006 -0.00002 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 0.00000 0.00008 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00006 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 -0.00008 0.00006 0.00000 0.00008 0.00012 0.00001 0.00000 0.00008 0.00004 -0.00012 0.00010 0.00001 -0.00018 0.00017 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00005 0.00005 0.00003 -0.00004 0.00002 0.00000 -0.00004 -0.00002 0.00005 0.00006 0.00002 -0.00008 -0.00004 -0.00002 0.00006 0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00006 -0.00012 -0.00007 -0.00010 -0.00027 -0.00022 -0.00026 -0.00004 -0.00016 0.00011 -0.00001 0.00003 0.00024 -0.00016 0.00005 -0.00003 0.00009 0.00018 0.00030 -0.00017 -0.00008 0.00065 0.00074 0.00007 0.00019 -0.00074 -0.00062 -0.00012 -0.00003 -0.00002 -0.00014 -0.00015 -0.00002 -0.00159 -0.00146 0.00086 0.00088 0.00096 0.00073 0.00075 0.00083 -0.00057 -0.00068 -0.00043 -0.00054 0.00015 0.00003 0.00001 -0.00011 -0.00043 -0.00044 -0.00045 -0.00055 -0.00055 -0.00057 -0.00053 -0.00053 -0.00054 -0.00010 -0.00040 -0.00002 -0.00032 0.00009 0.00014 0.00000 0.00005 0.00030 0.00042 0.00061 0.00072 0.00017 0.00007 0.00027 0.00018 0.00002 -0.00011 -0.00003 -0.00016 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00006 -0.00007 0.00001 -0.00008 0.00005 0.00007 0.00001 -0.00004 0.00002 0.00001 -0.00009 0.00003 0.00003 0.00000 -0.00001 -0.00007 -0.00004 -0.00006 -0.00003 -0.00007 0.00010 0.00002 -0.00011 -0.00004 0.00000 -0.00001 0.00006 0.00004 0.00014 -0.00013 0.00000 0.00017 -0.00036 0.00015 -0.00011 0.00006 0.00008 0.00003 -0.00001 0.00000 0.00002 0.00005 -0.00002 0.00008 -0.00010 -0.00004 0.00002 -0.00002 0.00000 -0.00009 0.00000 0.00009 0.00005 0.00001 -0.00005 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00066 0.00050 0.00053 -0.00050 -0.00066 -0.00063 -0.00067 -0.00065 0.00044 0.00045 -0.00014 -0.00012 -0.00004 -0.00003 0.00012 -0.00004 0.00001 -0.00015 0.00042 0.00028 -0.00012 -0.00027 -0.00020 -0.00006 0.00036 0.00050 0.00005 0.00018 0.00001 -0.00013 0.00008 0.00023 -0.00097 -0.00081 -0.00088 -0.00117 -0.00121 -0.00079 -0.00108 -0.00112 0.00046 0.00069 0.00036 0.00060 -0.00014 0.00005 -0.00004 0.00015 0.00038 0.00053 0.00047 0.00081 0.00095 0.00089 0.00075 0.00089 0.00084 0.00029 0.00027 0.00009 0.00007 -0.00022 -0.00013 -0.00002 0.00007 -0.00007 -0.00008 -0.00004 -0.00006 -0.00015 -0.00028 -0.00032 -0.00045 -0.00006 0.00012 -0.00016 0.00002 0.00005 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-0.00024 -0.00006 -0.00033 -0.00029 -0.00012 0.00001 -0.00007 0.00006 0.00001 0.00008 -0.00004 0.00004 -0.00005 0.00009 0.00002 0.00026 0.00040 0.00033 0.00022 0.00037 0.00029 0.00018 -0.00013 0.00007 -0.00024 -0.00013 0.00001 -0.00002 0.00012 0.00024 0.00033 0.00057 0.00066 0.00002 -0.00021 -0.00005 -0.00027 -0.00004 0.00001 -0.00018 -0.00013 2.42425 2.38759 2.77149 2.60958 1.93113 2.62847 2.61377 1.93436 2.70889 2.63492 1.92178 2.68958 2.53051 2.58808 1.92255 1.92008 2.90418 2.76945 2.63321 2.93197 2.08748 2.09628 2.72236 2.73918 2.09526 2.08682 2.79314 2.90752 2.63832 2.05593 2.05504 2.17094 2.09021 2.00861 1.92966 2.09379 2.25926 1.89589 2.17797 2.17913 1.85742 2.04090 2.14918 2.08934 2.04502 2.03477 2.20192 2.01648 1.91243 1.92937 1.84107 1.88371 1.87402 2.20371 2.22947 1.84609 1.98568 1.93603 1.86330 1.90816 1.89222 1.87424 1.87275 1.98190 2.42851 2.13093 1.78454 2.36684 2.11677 2.10000 2.06590 1.89003 2.17328 2.21976 1.88606 2.12883 2.26827 2.15363 2.23545 1.89367 1.99265 2.12921 2.16130 1.08197 -1.07796 -3.11470 -2.24391 1.87934 -0.15739 2.95893 -0.14842 -0.00610 -3.11345 0.01614 -3.13083 -3.09542 0.04079 -0.00750 3.12775 3.10040 -0.04754 3.11559 0.01254 -0.27766 2.90247 -0.03086 3.10272 -2.92059 0.21299 -3.13708 -0.02477 0.03476 -3.09866 -3.12241 0.01038 0.11278 -3.03761 0.76770 2.84363 -1.37755 -2.42861 -0.35269 1.70932 0.03653 3.06933 -3.04445 -0.01164 -0.07301 3.01474 3.00828 -0.18716 -1.50142 0.67356 2.71174 2.66688 -1.44133 0.59685 0.66781 2.84279 -1.40221 3.03432 -0.09973 -0.01794 3.13120 -3.03681 0.11978 0.01369 -3.11291 -0.20520 2.90250 2.92855 -0.24694 3.11774 0.00721 0.02282 -3.08771 -0.00422 -3.13879 3.12186 -0.01271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.002953 0.000321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.992834e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 15 15 16 14 17 11 14 23 12 16 25 13 18 27 17 18 18 28 29 9 10 13 11 19 20 12 15 21 22 14 17 16 24 26 1.2828 1.2635 1.4666 1.3809 1.0219 1.3909 1.3832 1.0236 1.4335 1.3944 1.017 1.4233 1.3391 1.3696 1.0174 1.0161 1.5369 1.4655 1.3934 1.5515 1.1046 1.1093 1.4406 1.4495 1.1088 1.1043 1.4781 1.5385 1.3961 1.0879 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 12 12 16 13 13 18 17 18 18 28 9 9 10 8 8 8 11 11 19 8 8 12 3 3 3 9 9 21 4 4 10 5 5 8 1 1 3 10 10 16 4 4 15 2 2 6 5 5 6 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 23 23 16 25 25 18 27 27 18 28 29 29 10 13 13 11 19 20 19 20 20 12 15 15 9 21 22 21 22 22 10 14 14 8 17 17 3 12 12 16 24 24 15 26 26 6 13 13 6 7 7 124.3916 119.7623 115.0872 110.5621 119.9739 129.4367 108.6255 124.7906 124.8502 106.4216 116.9354 123.1312 119.706 117.1694 116.5857 126.1605 115.5357 109.5848 110.5351 105.4915 107.9248 107.3706 126.2639 127.7382 105.7728 113.7726 110.9205 106.7593 109.3271 108.4212 107.3886 107.3018 113.5569 139.1401 122.0947 102.2459 135.609 121.2815 120.3221 118.367 108.2914 124.5182 127.1841 108.0614 121.9705 129.9669 123.3922 128.0809 108.5018 114.1703 121.9893 123.8386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 23 23 23 11 11 23 23 16 16 25 25 12 12 25 25 18 18 27 27 13 13 27 27 18 18 17 17 28 28 29 29 10 10 10 13 13 13 9 9 13 13 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 15 15 8 8 12 12 4 4 10 10 5 5 8 8 10 10 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 11 11 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 17 17 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 9 21 22 9 21 22 1 12 1 12 10 14 10 14 15 26 15 26 8 17 8 17 6 7 6 7 2 13 5 7 5 6 5 6 11 19 20 11 19 20 12 15 12 15 5 17 5 17 3 21 22 3 21 22 3 21 22 4 14 4 14 16 24 16 24 1 3 1 3 2 6 2 6 4 26 4 61.9615 -61.7874 -178.4832 -128.5223 107.7288 -8.9671 169.575 -8.4577 -0.3807 -178.4134 0.9307 -179.3905 -177.3431 2.3357 -0.4347 179.2044 177.6291 -2.7318 178.496 0.7069 -15.9387 166.2722 -1.7609 177.7654 -167.3155 12.2108 -179.7376 -1.4276 1.9921 -177.5241 -178.8968 0.5829 6.6083 -173.9121 43.9867 162.9442 -78.9139 -139.1461 -20.1886 97.9533 2.0997 175.8593 -174.4299 -0.6703 -4.1836 172.727 172.3638 -10.7255 -86.0219 38.5868 155.3703 152.7861 -82.6052 34.1782 38.2501 162.8588 -80.3578 173.8433 -5.7067 -1.0319 179.4182 -173.9891 6.8623 0.7855 -178.3632 -11.7704 166.2818 167.7608 -14.1869 178.6323 0.425 1.3101 -176.8972 -0.2395 -179.8399 178.88 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14999999999986 AuxInfo=1/0/N:15,9,16,11,10,8,12,13,14,17,18,7,4,3,5,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.1/rA:29O1O1NNNN2NC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s5s8;s1s3s12;s10;s4s15;s2s6s13;s5s6s7;s9;s9;s11;s11;s3;s15;s4;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.361878 0.000000 2.251286 5.756028 0.000000 2.778140 4.210111 3.710362 0.000000 6.906206 3.434316 5.241430 5.974984 0.000000 7.910075 2.349239 6.691387 6.241029 2.236880 0.000000 9.214176 4.667523 7.529557 8.084369 2.343158 2.410840 0.000000 4.520379 2.958436 3.212855 3.626562 2.471865 3.614152 4.765951 0.000000 4.279464 4.458015 2.469135 4.323463 3.023873 4.776202 5.331475 1.505468 0.000000 3.694068 2.814680 3.149229 2.219438 3.768243 4.330931 5.939337 1.437128 2.497025 0.000000 3.631353 5.242776 1.448916 4.404938 4.025783 5.706624 6.243261 2.492874 1.518123 3.067011 0.000000 2.346195 4.041056 2.462304 1.386719 4.991242 5.684155 7.229594 2.545604 3.003220 1.394699 3.029394 0.000000 5.821580 2.423702 4.444585 4.643941 1.357594 2.327929 3.492634 1.345198 2.468666 2.457162 3.483707 3.746992 0.000000 1.235111 5.356434 1.382049 2.452132 5.673503 6.745178 7.982953 3.310352 3.102041 2.633528 2.552854 1.456256 4.611546 0.000000 4.561270 2.132363 4.492502 2.201399 4.370211 4.211586 6.232778 2.538459 3.827240 1.430079 4.486348 2.276425 3.030694 3.723547 0.000000 4.122490 3.289934 4.730905 1.362408 5.695975 5.516005 7.587842 3.648760 4.718453 2.266731 5.113213 2.271279 4.342311 3.630466 1.370865 0.000000 6.601040 1.220186 5.579239 4.844271 2.255957 1.397563 3.516243 2.508701 3.884128 2.979524 4.787242 4.330256 1.500451 5.471118 2.836442 4.151752 0.000000 8.011778 3.364701 6.480258 6.744095 1.365765 1.316368 1.360479 3.546194 4.346490 4.627022 5.303160 5.943599 2.219944 6.792438 4.876422 6.228613 2.179542 0.000000 5.311118 4.891849 3.340229 5.385139 2.595465 4.671812 4.723469 2.157651 1.095428 3.427090 2.125745 4.083240 2.576981 4.153967 4.649892 5.673479 4.076246 3.958734 0.000000 4.100113 4.973020 2.604964 4.283872 3.792458 5.465660 6.058556 2.146979 1.098176 2.760695 2.172939 3.054615 3.196074 3.065526 4.002044 4.749641 4.518256 5.083205 1.743954 0.000000 4.012405 4.948304 2.071483 4.514995 3.898132 5.368139 5.975058 2.622651 2.187122 3.168867 1.096008 3.235185 3.369587 2.947224 4.477019 5.127768 4.506247 5.035839 2.663048 3.079494 0.000000 4.282726 6.214241 2.043020 5.432025 4.502062 6.407029 6.575415 3.404228 2.148667 4.126839 1.095792 4.059810 4.243543 3.369562 5.550168 6.187480 5.636347 5.813274 2.303422 2.639215 1.769333 0.000000 2.413167 6.763224 1.015686 4.483351 6.087730 7.640104 8.336852 4.191407 3.276446 4.155262 2.098765 3.353036 5.391384 2.035450 5.475345 5.610655 6.566603 7.356211 3.996779 3.313654 2.687130 2.210184 0.000000 5.537947 1.871733 5.389980 3.140765 4.348632 3.863400 5.961774 2.993272 4.335562 2.266150 5.245133 3.270183 3.132408 4.694985 1.086179 2.076952 2.631626 4.645233 5.002711 4.440768 5.281694 6.260276 6.383808 0.000000 2.549394 5.168123 4.066361 1.010391 6.950125 7.238401 9.080699 4.563718 5.101672 3.192310 5.004629 2.123931 5.630801 2.697125 3.173791 2.106850 5.843153 7.743801 6.188131 4.979824 5.140902 5.966772 4.667694 4.056525 0.000000 4.859168 3.857660 5.735543 2.126606 6.602167 6.168810 8.359562 4.678055 5.773426 3.328854 6.186207 3.281023 5.266058 4.553764 2.239116 1.080875 4.871860 7.008994 6.714273 5.745351 6.191301 7.256737 6.572660 2.573206 2.488817 0.000000 7.006796 4.384942 5.129013 6.455032 1.009279 3.201870 2.647073 2.832668 2.853198 4.250623 3.798310 5.330063 2.096935 5.780993 5.071135 6.347933 3.238906 2.128906 2.097072 3.604016 3.794206 4.037576 5.867087 5.131127 7.389569 7.307798 0.000000 10.069830 5.060889 8.457012 8.773740 3.274186 2.711774 1.014095 5.615684 6.292098 6.692523 7.194786 8.013875 4.296592 8.846544 6.825407 8.165454 4.021070 2.077045 5.724475 7.011427 6.870377 7.558128 9.283670 6.463902 9.774795 8.858677 3.657692 0.000000 9.378956 5.437713 7.534486 8.523292 2.562450 3.305628 1.014194 5.025104 5.305513 6.325496 6.173278 7.546393 3.881954 8.144662 6.803667 8.156992 4.237628 2.077567 4.527491 6.014649 5.976709 6.337930 8.261729 6.605068 9.503378 8.993397 2.459514 1.732094 0.000000 0.8728197 0.2928346 0.2243065 -14.01324 -13.97166 -10.02393 -9.99340 -9.97811 -9.94585 -9.94096 -9.92753 -9.92463 -9.91691 -9.90712 -9.89786 -9.87437 -0.98397 -0.95909 -0.94735 -0.90193 -0.86701 -0.84947 -0.82259 -0.76351 -0.70948 -0.68669 -0.68108 -0.62645 -0.60394 -0.58039 -0.56647 -0.55232 -0.53098 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13241 0.85930 0.96359 0.85488 1.05231 1.30191 1.06038 0.21304 0.46229 0.39086 1.13247 0.85911 0.97537 0.84483 1.24170 1.12887 1.04047 0.32716 0.24931 0.36770 1.15911 0.83119 0.82392 0.68640 0.96299 0.97221 1.19937 0.08512 0.13861 0.47706 1.15914 0.83107 0.83717 0.70703 1.02718 0.98659 1.11563 0.15301 0.11332 0.42765 1.15898 0.83119 0.82441 0.68678 0.98837 1.00901 1.19166 0.11490 0.18120 0.45365 1.15966 0.83039 0.87859 0.72085 1.01356 0.99954 0.95500 0.07468 0.08710 0.31585 1.15900 0.83142 0.81877 0.71190 0.97614 0.99315 1.20453 0.20414 0.17476 0.51818 1.17427 0.81373 0.75141 0.37563 0.93145 0.90565 0.79010 -0.09384 -0.14141 0.14752 1.17419 0.81410 0.72217 0.67823 0.91775 0.88916 0.90192 0.19090 0.12106 0.16793 1.17418 0.81385 0.74363 0.44393 0.90382 0.91922 0.84810 -0.07247 -0.13217 0.20953 1.17426 0.81426 0.73493 0.61409 0.79710 0.93249 0.93198 0.06794 0.18631 0.17503 1.17420 0.81392 0.74783 0.38217 0.91553 0.82983 0.88954 0.00726 -0.00786 0.22447 1.17418 0.81385 0.74940 0.38634 0.92145 0.87069 0.85882 -0.09793 0.04792 0.23067 1.17441 0.81394 0.78981 0.17170 0.88857 0.88558 0.76955 0.08262 0.15197 0.16639 1.17434 0.81387 0.74980 0.51690 0.93053 0.89228 0.80073 0.04816 0.01515 0.23739 1.17427 0.81417 0.75297 0.48613 0.86725 0.92334 0.84382 0.08720 0.15183 0.24117 1.17439 0.81387 0.78723 0.30322 0.87628 0.90121 0.77387 0.06906 0.15428 0.17388 1.17434 0.81421 0.78569 0.15132 0.84658 0.90490 0.81688 0.08236 0.16137 0.17357 0.52358 0.29379 0.51038 0.22555 0.51754 0.23271 0.52061 0.26678 0.49637 0.18398 0.51375 0.24489 0.49192 0.17956 0.51696 0.22761 0.49650 0.20503 0.48573 0.16166 0.49460 0.19286 4.3017 7.5876 -1.7199 8.8901 -98.5930 -87.1796 -105.7926 26.9038 -3.5770 2.8848 -1.4046 10.0088 -8.6042 26.9038 -3.5770 2.8848 230.2609 30.5883 2.5428 -32.8137 54.5434 -7.1969 -5.0195 -1.7114 -9.5412 -0.9103 -3773.9398 -1335.0003 -179.8449 488.3820 16.4634 83.3121 27.2411 2.4412 -4.9009 -760.3859 -776.2985 -295.3287 2.8872 -35.4532 -16.7082 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 0 234.14999999999986 AuxInfo=1/0/N:15,9,16,11,10,8,12,13,14,17,18,7,4,3,5,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.1/rA:29O1O1NNNN2NC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s5s8;s1s3s12;s10;s4s15;s2s6s13;s5s6s7;s9;s9;s11;s11;s3;s15;s4;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.207753 0.000000 2.322120 6.486865 0.000000 2.697900 5.099888 3.653585 0.000000 7.000004 3.551291 5.351439 6.119183 0.000000 8.382037 2.366749 7.098184 6.806260 2.294858 0.000000 9.410846 4.693159 7.719970 8.403540 2.417298 2.389841 0.000000 4.663869 3.313680 3.366856 3.699277 2.473721 3.783528 4.853622 0.000000 4.404679 4.790318 2.528400 4.381776 2.848955 4.794998 5.198463 1.536880 0.000000 3.806864 3.430415 3.246012 2.280724 3.852632 4.690125 6.148419 1.465544 2.562574 0.000000 3.680315 5.775292 1.466629 4.267416 4.220503 6.057577 6.516571 2.612480 1.551531 3.049317 0.000000 2.396879 4.813369 2.455862 1.390900 5.058004 6.115133 7.431764 2.592434 3.026787 1.440582 2.918877 0.000000 6.041516 2.522184 4.705792 4.812315 1.433531 2.404708 3.604589 1.393428 2.494085 2.549387 3.762538 3.882604 0.000000 1.282832 6.162164 1.380914 2.400561 5.758239 7.189879 8.174335 3.433734 3.168949 2.735127 2.519102 1.478100 4.823907 0.000000 4.599617 2.862615 4.561784 2.249390 4.600014 4.748154 6.632817 2.617138 3.954760 1.449533 4.460580 2.304701 3.175028 3.780994 0.000000 4.071655 4.142003 4.725505 1.383180 5.916977 6.133700 8.009823 3.729700 4.822657 2.306641 5.018042 2.280175 4.509629 3.620837 1.396121 0.000000 7.136716 1.263477 6.063861 5.412332 2.314685 1.423274 3.539993 2.715269 4.012300 3.365908 5.175981 4.805752 1.538547 5.984099 3.329707 4.717554 0.000000 8.255010 3.421783 6.701879 7.085745 1.394363 1.339072 1.369573 3.621915 4.226474 4.841074 5.559784 6.171237 2.296966 7.022533 5.270920 6.653090 2.212784 0.000000 5.436169 5.033465 3.379136 5.430037 2.372078 4.536394 4.504992 2.172627 1.104620 3.466287 2.131422 4.089302 2.570266 4.207590 4.766974 5.769485 4.058401 3.729060 0.000000 4.273954 5.354782 2.619432 4.545669 3.313348 5.309510 5.553267 2.188274 1.109279 2.998876 2.167287 3.238162 3.080669 3.188100 4.347176 5.088305 4.573857 4.674132 1.783909 0.000000 4.016918 5.476921 2.131112 4.201282 4.375911 5.935691 6.615622 2.722322 2.185241 3.001244 1.108757 2.992644 3.774188 2.870243 4.253515 4.822682 5.003585 5.594097 2.615498 3.070207 0.000000 4.390170 6.645269 2.074727 5.330499 4.610707 6.626362 6.723595 3.497313 2.170151 4.126287 1.104297 3.990944 4.464312 3.377147 5.544092 6.120945 5.920411 5.946945 2.281634 2.620550 1.783435 0.000000 2.486188 7.504441 1.021907 4.424787 6.181613 8.035798 8.496898 4.345834 3.335959 4.258342 2.164086 3.359659 5.653960 2.036635 5.547581 5.602383 7.049718 7.556102 4.044123 3.282491 2.834628 2.303629 0.000000 5.681379 1.924969 5.483288 3.304920 4.428497 4.065434 6.173051 2.977142 4.475764 2.252122 5.176939 3.354074 3.038528 4.817938 1.087944 2.229072 2.685204 4.818229 5.113626 4.925802 4.908896 6.214413 6.491397 0.000000 2.316206 6.109725 3.897238 1.023607 7.057362 7.823810 9.373403 4.612754 5.102094 3.247584 4.784618 2.098805 5.788728 2.537016 3.250543 2.181674 6.433783 8.070292 6.177073 5.169504 4.765767 5.777209 4.480671 4.281299 0.000000 4.800283 4.639178 5.729381 2.165337 6.844741 6.807262 8.822414 4.765814 5.905658 3.373938 6.083683 3.307545 5.424881 4.548962 2.254388 1.087484 5.413695 7.463728 6.840143 6.150483 5.842247 7.184582 6.560562 2.752413 2.612857 0.000000 6.926396 4.511132 5.116698 6.432354 1.016969 3.247745 2.728813 2.789329 2.606616 4.235807 3.985162 5.248389 2.180110 5.706172 5.196071 6.425392 3.297584 2.144547 1.913703 2.883129 4.348773 4.180417 5.834951 5.185578 7.301254 7.410695 0.000000 10.275367 4.946509 8.654191 9.096296 3.311567 2.584281 1.017373 5.661399 6.142432 6.870908 7.455860 8.210738 4.335796 9.043634 7.192887 8.580490 3.939522 2.042824 5.486741 6.510294 7.491260 7.697443 9.458485 6.605869 10.087739 9.317618 3.726547 0.000000 9.530267 5.525250 7.692653 8.800789 2.686665 3.312888 1.016075 5.147792 5.191910 6.538566 6.458403 7.720437 4.060243 8.296580 7.201764 8.550540 4.312024 2.104592 4.358495 5.479625 6.652099 6.503610 8.380180 6.862041 9.732974 9.428008 2.620243 1.758403 0.000000 0.8423659 0.2629500 0.2044108 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7625 LenP2D= 25521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.98D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -848.468768452756 -848.452708663907 0.016059788849 -848.443312885096 0.009395778811 -847.571937005044 0.871375880052 -848.798811879410 -1.226874874366 -848.808101580749 -0.009289701339 -848.863796650975 -0.055695070226 -848.867771316896 -0.003974665921 -848.868290937405 -0.000519620509 -848.868395729127 -0.000104791722 -848.868404283075 -0.000008553947 -848.868241821045 0.000162462030 -848.868240603312 0.000001217732 -848.868242295080 -0.000001691767 -848.868242253324 0.000000041755 -848.868242323444 -0.000000070120 -848.868242325830 -0.000000002386 -848.868242325942 -0.000000000112 -848.868242325980 -0.000000000039 -848.868242325983 -0.000000000002 -848.868242326 20 8.467078511993e+02 -4.599194465608e+03 1.595702737089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69243733e+00 2.98518384e+00 -6.76642858e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.065824551 -0.013652743 0.001389371 0.019263300 -0.052548656 0.032240217 -0.001496109 0.006337281 -0.002014224 -0.028445873 0.008938736 0.010533749 -0.000076477 0.046577267 -0.010032715 0.029582362 -0.024200693 0.009502556 0.013249358 0.002518627 0.000634440 -0.021015690 0.021305389 -0.014502006 0.012178927 0.001462041 -0.001184893 0.024635587 -0.005384853 -0.000660671 -0.009962291 0.006608347 0.002996688 -0.008658855 -0.000946409 0.003140462 -0.015194027 -0.041528140 0.003042891 0.037532146 0.010842433 0.001906995 -0.006289094 -0.018649744 -0.046861799 -0.016106770 -0.011560654 -0.002311891 0.021994756 0.038830893 0.000165905 0.017090619 0.006572857 -0.000136029 0.007050903 0.004219011 -0.001023922 -0.006207095 0.000898778 -0.001966039 0.011278771 -0.000991046 0.005142084 0.001478577 0.006592681 0.000667924 -0.008771711 -0.001298685 0.000008701 0.001035547 0.003976015 0.005547492 -0.010644772 0.005275925 0.004560792 0.001933573 -0.004997255 0.000214732 0.002023564 0.007735188 -0.001427180 -0.001189046 -0.005448170 0.001296159 -0.000445630 0.002515579 -0.000869790 0.065824551 0.017091235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.935575041490 -848.935668067565 -0.000093026075 -848.935667244443 0.000000823122 -848.935631801445 0.000035442998 -848.935631461317 0.000000340127 -848.935632097933 -0.000000636616 -848.935632143679 -0.000000045746 -848.935632210035 -0.000000066356 -848.935632210749 -0.000000000714 -848.935632211001 -0.000000000252 -848.935632211031 -0.000000000030 -848.935632211051 -0.000000000020 -848.935632211 12 8.450814894495e+02 -4.515323957450e+03 1.554501348404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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 V V V V V -18.731138 -18.730185 -14.058623 -14.049596 -14.048073 -14.030910 -13.979966 -10.027065 -10.005609 -9.990925 -9.960791 -9.958755 -9.943493 -9.942758 -9.930344 -9.929936 -9.921258 -9.882336 -0.960872 -0.947382 -0.922860 -0.901181 -0.860640 -0.853643 -0.811000 -0.757633 -0.709650 -0.687451 -0.678710 -0.624228 -0.602396 -0.577341 -0.562154 -0.553894 -0.530537 -0.521435 -0.501220 -0.486982 -0.467019 -0.461593 -0.450885 -0.425644 -0.418005 -0.406316 -0.398967 -0.387370 -0.378421 -0.373557 -0.364709 -0.356189 -0.345294 -0.340468 -0.329331 -0.326010 -0.315527 -0.297959 -0.257324 -0.228594 -0.220006 -0.215985 -0.210066 -0.200810 -0.194021 -0.183400 -0.097583 -0.046090 0.000332 0.016091 0.023316 0.040160 0.045082 0.054449 0.070787 0.075753 0.082362 0.095856 0.100966 0.107401 0.123944 0.132900 0.138533 0.145700 0.150194 0.160995 0.175548 0.177980 0.189250 0.194176 0.201862 0.208231 0.211664 0.221631 0.242218 0.253857 0.256375 0.257965 0.268583 0.275887 0.281358 0.287174 0.299581 0.305734 0.314859 0.318880 0.325016 0.336864 0.343401 0.347779 0.359275 0.361642 0.374343 0.376873 0.384402 0.398119 0.398680 0.406500 0.419256 0.430246 0.437854 0.443033 0.450858 0.459221 0.463641 0.471313 0.475215 0.500372 0.504023 0.514218 0.535600 0.548130 0.554499 0.571915 0.577239 0.586476 0.606450 0.612574 0.643250 0.652785 0.667285 0.669549 0.687386 0.715423 0.727689 0.743653 0.774303 0.782846 0.801175 0.806195 0.813982 0.826241 0.829045 0.835364 0.865501 0.867390 0.891061 0.905647 0.911480 0.924728 0.940270 0.952620 0.985447 1.003857 1.031783 1.041892 1.046006 1.056594 1.078359 1.102474 1.121347 1.148456 1.159708 1.193601 1.213708 1.260272 1.279635 1.331256 1.350378 1.415377 1.429326 1.442702 1.465425 1.503980 1.718534 1.788176 22.305390 22.424409 22.500271 22.526294 22.540313 22.553385 22.617073 22.633460 22.693199 22.741146 22.773937 31.425166 31.475124 31.477827 31.493813 31.550217 41.572840 41.587320 29.118081 29.116781 22.044618 22.046300 22.044230 22.045341 22.045887 15.957125 15.956385 15.956184 15.955485 15.958897 15.955352 15.953805 15.955736 15.956178 15.954571 15.953021 1.920918 2.320970 2.518982 1.937394 1.971076 2.073721 2.051183 1.660469 1.618484 1.741526 1.726603 1.687210 1.649904 1.668036 1.514316 1.474493 1.504671 1.592442 1.747581 1.465258 1.425294 1.645394 1.422257 1.450343 1.241697 1.531032 1.546133 1.388767 1.270315 1.426422 1.558876 1.505049 2.027459 1.991824 1.534871 1.557454 1.611477 1.549913 1.430868 1.996176 2.042391 1.836742 2.098306 1.593200 2.329690 1.709579 1.847955 1.927043 1.835397 1.378158 1.805628 1.457948 1.846220 1.485845 1.390486 1.549687 1.382143 1.698797 1.421550 1.427706 1.493768 1.364217 1.649459 1.398243 1.745480 1.615814 1.598566 1.507415 1.449776 1.696714 1.453464 1.644798 1.806742 1.737784 1.888480 1.616703 1.819077 1.471994 1.713170 1.881181 1.387519 1.436256 1.336589 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7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13251 0.85922 0.96703 0.87897 1.02424 1.28815 1.06396 0.24402 0.46976 0.39336 1.13251 0.85917 0.97255 0.86749 1.30239 1.06099 1.01429 0.42420 0.23947 0.37279 1.15914 0.83119 0.82449 0.69823 0.99065 0.97887 1.15017 0.13770 0.13852 0.41389 1.15918 0.83106 0.83655 0.72945 1.02669 0.98483 1.10001 0.16664 0.11278 0.42936 1.15909 0.83118 0.82012 0.73903 0.95749 1.00369 1.17160 0.14499 0.21418 0.46046 1.15979 0.83029 0.88732 0.74883 1.02516 0.95474 0.94429 0.15811 0.05200 0.31870 1.15902 0.83141 0.81927 0.71633 0.97040 0.98754 1.20686 0.20727 0.17048 0.52784 1.17437 0.81382 0.74966 0.44777 0.91195 0.88778 0.77724 -0.14021 -0.13796 0.18020 1.17426 0.81414 0.72084 0.68227 0.89717 0.87105 0.90917 0.13072 0.13686 0.19453 1.17431 0.81389 0.74331 0.50387 0.88146 0.91212 0.82084 -0.14351 -0.15860 0.24655 1.17431 0.81428 0.73012 0.65275 0.78330 0.94786 0.90403 0.05284 0.20225 0.16373 1.17428 0.81395 0.74548 0.45252 0.89710 0.82920 0.87308 -0.00779 -0.03790 0.23239 1.17440 0.81387 0.74977 0.48377 0.89449 0.81460 0.84372 -0.11763 -0.02516 0.23249 1.17448 0.81397 0.78696 0.22725 0.86691 0.87655 0.76413 0.07964 0.15788 0.16575 1.17435 0.81398 0.75155 0.58239 0.96401 0.88847 0.77597 0.12048 0.05880 0.23830 1.17436 0.81422 0.75709 0.48236 0.87447 0.90315 0.82055 0.07688 0.12361 0.24733 1.17454 0.81392 0.78711 0.34771 0.85726 0.87060 0.75843 0.11414 0.11449 0.18385 1.17441 0.81429 0.78775 0.16144 0.83392 0.89874 0.80429 0.09177 0.12307 0.17331 0.51878 0.29842 0.50607 0.24565 0.51033 0.24585 0.51513 0.27149 0.49174 0.18489 0.49623 0.16419 0.47923 0.17495 0.51251 0.22705 0.49331 0.20117 0.48337 0.16099 0.49167 0.19017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.321210 -0.245850 -0.322840 -0.376568 -0.501825 -0.079221 -0.596426 0.335391 -0.531022 0.205746 -0.425472 0.027703 0.135678 0.086474 -0.368305 -0.274022 -0.022039 0.137004 0.182791 0.248279 0.243825 0.213384 0.323373 0.339575 0.345822 0.260440 0.305518 0.355637 0.318161 0.00000 9.57342758e-01 3.26784978e+00 -2.56972093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4333 8.3060 -0.6532 8.6797 -102.3070 -88.3445 -107.5896 30.2201 -10.4966 1.8712 -2.8933 11.0692 -8.1759 30.2201 -10.4966 1.8712 187.3175 43.9790 24.5110 -42.4016 70.0401 3.8380 -3.4702 1.6794 -1.4813 -12.5345 -4316.3425 -1381.4342 -180.7504 601.3392 -228.0236 120.1541 22.1505 -27.2990 8.3642 -847.1983 -875.0616 -306.1376 12.3953 -45.1886 -7.4522 0 -848.9356322 6.965E-9 1.817E-5 -2.1511147,8.2296894,-6.0785747,22.4678984,-7.8039542,1.3911988 C01 [X(C11H11N5O2)] 0.9573428 3.2678498 -0.2569721 @ -0.000011652 0.000001491 -0.000004575 0.000018017 0.000000070 -0.000007113 0.000038803 0.000023655 -0.000029839 0.000006888 -0.000030568 0.000015640 0.000015666 -0.000016019 0.000035416 0.000003913 -0.000021960 -0.000014288 -0.000006316 -0.000001195 0.000055621 0.000002913 0.000003379 0.000006028 -0.000046223 -0.000047141 0.000005902 0.000014503 0.000003626 -0.000017709 -0.000006318 -0.000029688 0.000005245 -0.000012047 0.000029854 0.000003915 -0.000027805 0.000025575 0.000005204 0.000011917 -0.000025322 -0.000000452 0.000000214 0.000009217 -0.000003392 -0.000023775 0.000029237 -0.000022431 0.000005065 -0.000011640 0.000028958 -0.000002129 0.000031222 -0.000037911 0.000020358 0.000006075 0.000005351 0.000008034 0.000017958 -0.000021315 0.000007220 0.000012654 0.000007980 0.000004506 0.000002331 -0.000005089 -0.000003956 0.000001897 0.000010887 -0.000009323 0.000004506 0.000007232 -0.000009782 0.000019001 -0.000004679 0.000001158 0.000004551 0.000006370 0.000001281 -0.000014694 -0.000007640 -0.000003053 -0.000010907 0.000000121 0.000001924 -0.000017161 -0.000023433 234.14999999999986 AuxInfo=1/0/N:15,9,16,11,10,8,12,13,14,17,18,7,4,3,5,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.1/rA:29O1O1NNNN2NC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s5s8;s1s3s12;s10;s4s15;s2s6s13;s5s6s7;s9;s9;s11;s11;s3;s15;s4;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000002960 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14999999999986 0 1 AuxInfo=1/0/N:15,9,16,11,10,8,12,13,14,17,18,7,4,3,5,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.1/rA:29O1O1NNNN2NC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s5s8;s1s3s12;s10;s4s15;s2s6s13;s5s6s7;s9;s9;s11;s11;s3;s15;s4;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2150.inp" -scrdir="/scratch/" chk=000002960-Freq.chk nprocshared=8 mem=31GB #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 000002960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000019 0.017995 0.004124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.209055e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.8055376443 202 476 202 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14999999999986 AuxInfo=1/0/N:15,9,16,11,10,8,12,13,14,17,18,7,4,3,5,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.1/rA:29O1O1NNNN2NC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s5s8;s1s3s12;s10;s4s15;s2s6s13;s5s6s7;s9;s9;s11;s11;s3;s15;s4;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.207753 0.000000 2.322119 6.486865 0.000000 2.697900 5.099888 3.653584 0.000000 7.000004 3.551291 5.351438 6.119183 0.000000 8.382036 2.366749 7.098184 6.806260 2.294858 0.000000 9.410846 4.693158 7.719970 8.403540 2.417298 2.389841 0.000000 4.663868 3.313680 3.366856 3.699278 2.473721 3.783528 4.853622 0.000000 4.404678 4.790318 2.528400 4.381776 2.848955 4.794999 5.198463 1.536880 0.000000 3.806864 3.430415 3.246011 2.280724 3.852633 4.690126 6.148420 1.465545 2.562575 0.000000 3.680315 5.775292 1.466628 4.267417 4.220503 6.057578 6.516572 2.612480 1.551531 3.049317 0.000000 2.396879 4.813369 2.455861 1.390900 5.058004 6.115133 7.431763 2.592434 3.026786 1.440581 2.918876 0.000000 6.041516 2.522184 4.705792 4.812314 1.433531 2.404708 3.604589 1.393427 2.494086 2.549388 3.762538 3.882604 0.000000 1.282832 6.162164 1.380914 2.400562 5.758239 7.189879 8.174335 3.433734 3.168949 2.735127 2.519102 1.478100 4.823907 0.000000 4.599617 2.862616 4.561783 2.249390 4.600014 4.748154 6.632818 2.617138 3.954760 1.449533 4.460580 2.304701 3.175028 3.780993 0.000000 4.071654 4.142003 4.725505 1.383179 5.916977 6.133700 8.009824 3.729701 4.822657 2.306640 5.018042 2.280174 4.509629 3.620837 1.396121 0.000000 7.136715 1.263475 6.063860 5.412331 2.314685 1.423275 3.539994 2.715269 4.012300 3.365908 5.175982 4.805752 1.538547 5.984099 3.329707 4.717554 0.000000 8.255009 3.421782 6.701879 7.085745 1.394362 1.339072 1.369574 3.621915 4.226474 4.841074 5.559784 6.171237 2.296966 7.022532 5.270920 6.653089 2.212784 0.000000 5.436169 5.033464 3.379136 5.430037 2.372077 4.536394 4.504992 2.172626 1.104620 3.466288 2.131422 4.089301 2.570266 4.207589 4.766973 5.769485 4.058401 3.729059 0.000000 4.273953 5.354782 2.619432 4.545669 3.313348 5.309510 5.553268 2.188274 1.109280 2.998876 2.167287 3.238162 3.080670 3.188099 4.347176 5.088305 4.573857 4.674132 1.783909 0.000000 4.016918 5.476921 2.131112 4.201283 4.375911 5.935691 6.615621 2.722322 2.185240 3.001244 1.108757 2.992644 3.774188 2.870244 4.253515 4.822682 5.003585 5.594096 2.615497 3.070206 0.000000 4.390169 6.645268 2.074727 5.330499 4.610707 6.626362 6.723596 3.497313 2.170151 4.126287 1.104296 3.990944 4.464312 3.377146 5.544091 6.120945 5.920411 5.946945 2.281635 2.620550 1.783434 0.000000 2.486187 7.504441 1.021908 4.424787 6.181613 8.035798 8.496898 4.345834 3.335958 4.258342 2.164086 3.359658 5.653960 2.036634 5.547581 5.602382 7.049718 7.556102 4.044123 3.282491 2.834628 2.303629 0.000000 5.681379 1.924970 5.483288 3.304920 4.428497 4.065434 6.173051 2.977143 4.475764 2.252122 5.176939 3.354075 3.038528 4.817938 1.087945 2.229072 2.685203 4.818229 5.113626 4.925803 4.908896 6.214413 6.491397 0.000000 2.316206 6.109725 3.897237 1.023606 7.057362 7.823809 9.373403 4.612754 5.102094 3.247583 4.784618 2.098805 5.788728 2.537016 3.250543 2.181674 6.433783 8.070291 6.177072 5.169503 4.765768 5.777208 4.480670 4.281299 0.000000 4.800283 4.639179 5.729381 2.165337 6.844741 6.807263 8.822415 4.765815 5.905659 3.373938 6.083684 3.307546 5.424881 4.548962 2.254389 1.087484 5.413695 7.463728 6.840143 6.150484 5.842248 7.184582 6.560562 2.752413 2.612857 0.000000 6.926396 4.511132 5.116698 6.432354 1.016968 3.247745 2.728813 2.789328 2.606617 4.235808 3.985163 5.248389 2.180110 5.706171 5.196071 6.425392 3.297584 2.144547 1.913702 2.883129 4.348773 4.180417 5.834951 5.185579 7.301254 7.410696 0.000000 10.275366 4.946508 8.654190 9.096296 3.311567 2.584281 1.017373 5.661399 6.142432 6.870908 7.455860 8.210738 4.335796 9.043633 7.192887 8.580490 3.939523 2.042824 5.486740 6.510294 7.491260 7.697443 9.458485 6.605869 10.087738 9.317619 3.726547 0.000000 9.530267 5.525249 7.692653 8.800789 2.686665 3.312888 1.016074 5.147792 5.191911 6.538566 6.458404 7.720437 4.060244 8.296580 7.201764 8.550540 4.312024 2.104592 4.358495 5.479626 6.652099 6.503611 8.380181 6.862041 9.732973 9.428008 2.620244 1.758402 0.000000 C11H11N5O2 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 0 234.14999999999986 AuxInfo=1/0/N:15,9,16,11,10,8,12,13,14,17,18,7,4,3,5,6,1,2/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.1/rA:29O1O1NNNN2NC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s5s8;s1s3s12;s10;s4s15;s2s6s13;s5s6s7;s9;s9;s11;s11;s3;s15;s4;s16;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8423660 0.2629500 0.2044108 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= 8515 NPrTT= 44367 LenC2= 7625 LenP2D= 25521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.98D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -848.567769302155 -848.557336737245 0.010432564910 -848.515192023800 0.042144713445 -846.982574267098 1.532617756701 -848.765821230930 -1.783246963832 -848.755551519329 0.010269711600 -848.838945290430 -0.083393771101 -848.923115272472 -0.084169982041 -848.934186860092 -0.011071587621 -848.935509687095 -0.001322827003 -848.935635158099 -0.000125471004 -848.935644919549 -0.000009761451 -848.935647774517 -0.000002854968 -848.935632734092 0.000015040425 -848.935631736014 0.000000998078 -848.935633131468 -0.000001395453 -848.935633129524 0.000000001943 -848.935633180787 -0.000000051262 -848.935633183172 -0.000000002386 -848.935633183368 -0.000000000196 -848.935633183384 -0.000000000015 -848.935633183380 0.000000000004 -848.935633183 22 8.450814963826e+02 -4.515324076925e+03 1.554501409715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 4160749568 MDV= 3950408633 LenX= 3950408633 LenY= 3950367388 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388094. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 1.26D+03 2.94D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 3.39D+02 3.07D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 1.08D+00 1.07D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 7.11D-04 2.59D-03. 76 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 2.02D-07 5.10D-05. 17 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 2.14D-11 4.63D-07. 2 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 2.79D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.310 11.972 183.784 -2.846 3.382 76.419 644.744 9.538 402.600 -21.226 20.202 125.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1388.600S 2017-04-13T00:43:22.000+02:00 -18.73114 -18.73019 -14.05862 -14.04960 -14.04807 -14.03091 -13.97997 -10.02707 -10.00561 -9.99093 -9.96079 -9.95876 -9.94349 -9.94276 -9.93034 -9.92994 -9.92125 -9.88234 -0.96087 -0.94738 -0.92286 -0.90118 -0.86064 -0.85364 -0.81100 -0.75763 -0.70965 -0.68745 -0.67871 -0.62423 -0.60240 -0.57734 -0.56215 -0.55389 -0.53054 -0.52143 -0.50122 -0.48698 -0.46702 -0.46159 -0.45089 -0.42564 -0.41801 -0.40632 -0.39897 -0.38737 -0.37842 -0.37356 -0.36471 -0.35619 -0.34529 -0.34047 -0.32933 -0.32601 -0.31553 -0.29796 -0.25732 -0.22860 -0.22001 -0.21599 -0.21007 -0.20081 -0.19402 -0.18340 -0.09758 -0.04609 0.00033 0.01609 0.02332 0.04016 0.04508 0.05445 0.07079 0.07575 0.08236 0.09586 0.10097 0.10740 0.12394 0.13290 0.13853 0.14570 0.15019 0.16100 0.17555 0.17798 0.18925 0.19418 0.20186 0.20823 0.21166 0.22163 0.24222 0.25385 0.25637 0.25797 0.26858 0.27589 0.28136 0.28717 0.29958 0.30573 0.31486 0.31889 0.32501 0.33687 0.34340 0.34778 0.35928 0.36164 0.37435 0.37687 0.38440 0.39812 0.39868 0.40650 0.41925 0.43025 0.43785 0.44304 0.45086 0.45922 0.46364 0.47131 0.47522 0.50038 0.50402 0.51422 0.53560 0.54813 0.55450 0.57192 0.57724 0.58647 0.60645 0.61257 0.64325 0.65279 0.66728 0.66955 0.68739 0.71542 0.72769 0.74365 0.77430 0.78284 0.80117 0.80620 0.81398 0.82624 0.82904 0.83536 0.86550 0.86739 0.89106 0.90565 0.91148 0.92473 0.94027 0.95262 0.98545 1.00386 1.03179 1.04190 1.04601 1.05660 1.07836 1.10247 1.12134 1.14846 1.15971 1.19360 1.21371 1.26028 1.27963 1.33125 1.35038 1.41537 1.42933 1.44270 1.46542 1.50398 1.71854 1.78817 22.30539 22.42441 22.50027 22.52629 22.54031 22.55338 22.61708 22.63346 22.69320 22.74115 22.77394 31.42517 31.47512 31.47783 31.49381 31.55021 41.57284 41.58732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.321216 -0.245844 -0.322854 -0.376575 -0.501812 -0.079210 -0.596423 0.335383 -0.531060 0.205778 -0.425444 0.027713 0.135669 0.086483 -0.368304 -0.274035 -0.022039 0.136983 0.182796 0.248289 0.243815 0.213383 0.323376 0.339569 0.345823 0.260441 0.305518 0.355636 0.318160 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 O O N N N N N C C C C C C C C C C C -0.321216 -0.245844 0.000522 -0.030752 -0.196294 -0.079210 0.077373 0.335383 -0.099975 0.205778 0.031754 0.027713 0.135669 0.086483 -0.028734 -0.013594 -0.022039 0.136983 0.00000 -9.73751185e-01 -3.26603894e+00 -2.15172496e-01 2.91310220e+02 1.19721589e+01 1.83783672e+02 -2.84573887e+00 3.38222707e+00 7.64194551e+01 -6.0535 -3.0788 -0.0009 -0.0007 0.0001 2.8188 14.1340 48.6085 105.1812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3658 48.5908 105.1776 119.4531 155.6729 176.9746 185.4421 193.8703 237.1693 240.6329 277.6046 284.3584 306.3472 356.8334 382.2179 412.9668 438.9174 456.3436 507.6667 521.3802 535.1585 555.7510 598.4322 613.5823 617.7442 631.1570 646.6168 674.5779 692.0475 716.3728 731.6920 750.2157 763.2365 794.4693 803.8331 885.3317 911.2479 950.2426 952.9997 973.9703 1003.0006 1037.5411 1039.8797 1090.7765 1097.2189 1119.4070 1130.7200 1172.7539 1175.0361 1223.5874 1234.9353 1272.0881 1305.5464 1337.6467 1345.4847 1353.6560 1377.0668 1396.8924 1422.9733 1441.8589 1445.7743 1450.7691 1463.0840 1478.4681 1528.9049 1561.2496 1574.0519 1586.6763 1616.4264 1666.1181 2973.3754 2981.1094 3044.5474 3062.4495 3197.7453 3240.1273 3538.0278 3548.0561 3556.0165 3592.4393 3703.9840 4.8422 6.5607 5.2424 3.1182 5.0943 5.5512 6.3490 4.4983 4.5842 6.3910 2.5603 1.2107 5.7820 4.1776 4.3717 4.9986 2.3157 1.8573 3.1909 1.2304 1.3161 5.0573 3.6455 4.4847 4.3119 8.4867 4.6489 4.5756 8.2897 6.3664 1.7580 3.2815 3.9805 1.5001 4.5855 3.6506 3.2149 1.2794 2.7074 3.4341 2.1225 3.4562 2.8155 1.6713 1.5648 2.8320 4.3792 2.6126 4.8305 1.2829 2.0586 1.3881 1.5468 1.5394 2.7217 2.0941 1.4413 1.9499 3.1073 1.1791 2.8781 4.8754 4.1510 1.3449 4.2531 6.0061 2.5514 4.4891 2.1430 4.5289 1.0659 1.0623 1.0989 1.0962 1.0986 1.1024 1.0808 1.0769 1.0455 1.0795 1.1049 0.0005 0.0091 0.0342 0.0262 0.0727 0.1024 0.1286 0.0996 0.1519 0.2180 0.1163 0.0577 0.3197 0.3134 0.3763 0.5023 0.2628 0.2279 0.4845 0.1971 0.2221 0.9203 0.7692 0.9948 0.9695 1.9919 1.1452 1.2268 2.3392 1.9250 0.5545 1.0882 1.3662 0.5579 1.7457 1.6859 1.5729 0.6806 1.4488 1.9194 1.2581 2.1921 1.7938 1.1716 1.1099 2.0908 3.2988 2.1171 3.9295 1.1317 1.8497 1.3234 1.5534 1.6229 2.9030 2.2608 1.6103 2.2417 3.7070 1.4443 3.5445 6.0459 5.2353 1.7320 5.8575 8.6256 3.7245 6.6586 3.2990 7.4073 5.5521 5.5624 6.0012 6.0571 6.6188 6.8190 7.9710 7.9875 7.7890 8.2085 8.9316 4.2974 10.8569 1.3895 2.3445 7.8201 2.0764 8.0799 2.2580 4.4775 0.6726 7.1160 20.8283 19.1196 7.8650 15.6545 2.7114 111.5976 127.2155 16.1369 136.7727 68.9914 11.7078 5.8262 13.5865 9.1003 24.2554 10.0443 2.1721 11.7700 24.7336 105.6873 11.9324 36.0280 30.8463 7.5666 9.3700 3.6767 22.1936 13.4944 28.9315 19.7546 77.9666 26.3085 41.4346 86.1157 18.2963 107.8687 35.0980 230.4768 0.7132 2.8045 13.1586 17.7447 50.2348 44.9701 20.1884 23.1730 91.0205 74.3897 20.4773 82.0867 306.1999 60.1386 116.5626 46.4052 320.9703 195.9813 251.9450 361.9234 321.5388 18.4421 33.7693 20.6734 39.6144 44.7909 10.4911 172.0850 50.0917 171.0759 12.8653 48.6123 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.05 0.01 0.26 0.03 -0.02 0.07 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