Gaussian 09 GINC-KIMIK2071 CBGUSER 000270207 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,17,15,18,8,9,6,7,14,12,5,13,4,16,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8524.inp" -scrdir="/scratch/" chk=000270207.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 000270207 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 16 34 4 10 11 12 13 6 7 8 9 12 8 19 9 20 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 18 32 33 1.3742 0.9883 1.4181 1.4879 1.4878 1.2949 1.4244 1.4187 1.4166 1.4071 1.407 1.4725 1.3887 1.0873 1.3897 1.0876 1.091 1.095 1.1048 1.1026 1.1015 1.1025 1.1051 1.1015 1.1052 1.4069 1.4085 1.3999 1.0833 1.3975 1.0865 1.4044 1.3946 1.0912 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 23 23 24 2 2 2 26 26 27 3 3 5 3 3 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 34 10 11 11 13 6 7 7 9 12 12 8 19 19 9 20 20 6 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 29 14 15 15 16 30 30 17 31 31 14 18 18 18 32 32 17 33 33 112.188 117.2762 117.2764 111.9734 123.4849 120.4808 120.7266 118.5109 118.7386 119.3309 121.9305 120.3919 120.3372 119.2649 120.4593 120.4913 119.0446 120.978 119.8567 119.165 120.9175 119.2317 119.8505 109.6967 109.5202 113.5463 106.7913 108.5395 108.518 109.5508 109.6384 113.5779 106.7875 108.5454 108.5103 120.488 124.7373 114.7744 119.6253 119.3697 120.7814 117.6124 120.6604 121.709 119.602 119.9439 120.4441 121.9185 115.2156 122.8638 121.1552 119.4383 119.4064 117.9784 119.9302 122.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 19 19 4 4 20 20 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 1 1 14 14 15 15 32 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 14 18 6 7 6 7 23 24 25 23 24 25 26 27 28 26 27 28 5 29 14 15 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 3 29 3 29 5 21 5 21 5 22 5 22 16 30 16 30 17 31 17 31 1 18 1 18 18 32 18 32 17 33 17 33 16 33 16 33 1.9886 -178.5235 25.1077 -161.0786 162.7975 -23.3888 -55.1505 -172.0523 66.4769 165.0272 48.1254 -73.3454 172.2643 55.3831 -66.1857 -47.9135 -164.7947 73.6365 -179.6556 0.5343 86.6985 -98.6912 173.2821 -5.8184 -0.6667 -179.7672 -173.3087 5.8908 0.6247 179.8241 -0.2555 179.9315 179.757 -0.0561 0.2124 -179.9909 -179.8004 -0.0037 -177.796 2.0321 2.2168 -177.9551 0.4917 -179.694 179.6018 -0.5839 -0.4069 179.7977 -179.6178 0.5868 173.6378 -4.8346 -0.8949 -179.3672 -173.9079 4.9426 0.6386 179.4891 -179.6644 0.8872 -1.2091 179.3425 -0.3317 179.7347 -179.1764 0.89 179.9224 0.231 -0.5951 179.7135 0.3004 179.9847 -179.766 -0.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8125 LenP2D= 26212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.54D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00499 0.00600 0.00877 0.01123 0.01459 0.01656 0.01754 0.01882 0.01971 0.02008 0.02010 0.02023 0.02038 0.02045 0.02059 0.02062 0.02074 0.02091 0.02100 0.02107 0.02124 0.02136 0.02140 0.02142 0.03143 0.04318 0.06977 0.06996 0.07156 0.07254 0.14981 0.15820 0.15899 0.15982 0.15994 0.15999 0.16000 0.16000 0.16004 0.16006 0.16024 0.16078 0.16086 0.16138 0.16277 0.16448 0.21898 0.22004 0.22319 0.22948 0.23113 0.23388 0.23740 0.23991 0.24850 0.25001 0.25004 0.25838 0.28929 0.32432 0.32923 0.33140 0.33191 0.33401 0.33429 0.33512 0.33619 0.34024 0.34257 0.34503 0.34683 0.34754 0.35224 0.35306 0.35468 0.35758 0.36062 0.36213 0.39979 0.40899 0.41518 0.41780 0.42780 0.43317 0.44355 0.44815 0.45163 0.45416 0.46139 0.46708 0.47772 0.49609 0.50329 0.52100 0.68410 RFO step: Lambda=-5.42692330D-08. 1 2 0.00060920 0.00000031 0.00000189 0.00000188 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.66447 1.86959 2.63613 2.77632 2.77739 2.48608 2.67899 2.70979 2.71700 2.68888 2.69387 2.76254 2.65134 2.06604 2.64384 2.06659 2.07502 2.06956 2.09552 2.08075 2.09531 2.08077 2.09476 2.09496 2.10315 2.69632 2.68769 2.66937 2.07615 2.66521 2.06696 2.67137 2.66895 2.07043 2.06650 1.93067 2.09590 2.09833 2.08895 2.11922 2.11584 2.11355 2.05379 2.05526 2.09980 2.12812 2.10476 2.10076 2.07766 2.11118 2.09661 2.07539 2.12367 2.08084 2.07868 2.11771 2.05808 2.10740 1.95014 1.91049 1.94991 1.88354 1.88390 1.88344 1.90948 1.94956 1.95102 1.88316 1.88348 1.88472 2.14302 2.12290 2.01699 2.14610 2.05740 2.07864 2.09105 2.09002 2.10135 2.09532 2.06573 2.12211 2.13341 2.03491 2.11484 2.11464 2.08786 2.08062 2.07140 2.08169 2.12990 0.00796 -3.12641 0.00516 -3.13716 -3.13718 0.00369 -1.06081 3.13699 1.05188 2.08153 -0.00386 -2.08897 3.13331 1.04943 -1.06469 -0.00903 -2.09291 2.07616 -3.06417 0.10346 0.64194 -2.54938 3.14035 -0.00099 -0.00054 3.14131 -3.13930 0.00281 0.00159 -3.13948 0.00224 -3.13868 -3.13740 0.00486 -0.00117 3.13961 3.13844 -0.00397 -3.11506 0.00195 0.02856 -3.13761 -0.00139 3.13952 3.13995 -0.00232 -0.00074 -3.14149 3.14034 -0.00041 3.10973 0.00997 0.01844 -3.08131 -3.12745 0.02131 -0.03361 3.11515 -3.12853 0.00551 -0.02905 3.10499 0.02529 -3.12795 -3.12371 0.00623 3.12022 -0.00102 -0.01423 -3.13547 -0.00123 3.11942 -3.13122 -0.01057 0.00007 0.00000 0.00006 0.00004 0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00025 0.00012 0.00009 0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00007 0.00000 0.00001 0.00001 0.00004 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00004 0.00005 0.00004 -0.00013 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00007 -0.00008 0.00005 0.00006 0.00001 -0.00007 0.00006 -0.00009 0.00007 -0.00003 0.00005 -0.00003 0.00000 0.00003 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00021 0.00020 -0.00075 -0.00077 0.00054 0.00052 0.00081 0.00078 0.00086 -0.00046 -0.00050 -0.00042 -0.00035 -0.00044 -0.00049 0.00093 0.00084 0.00079 -0.00004 0.00009 0.00041 0.00042 -0.00012 -0.00029 -0.00010 -0.00027 0.00013 0.00029 0.00011 0.00027 0.00013 0.00014 0.00011 0.00012 -0.00012 -0.00007 -0.00010 -0.00006 0.00007 -0.00005 0.00005 -0.00007 -0.00002 -0.00003 0.00015 0.00014 0.00000 -0.00005 -0.00016 -0.00021 0.00006 0.00015 0.00006 0.00014 -0.00003 0.00001 -0.00002 0.00002 -0.00008 -0.00007 -0.00016 -0.00015 -0.00001 -0.00004 -0.00005 -0.00008 0.00004 0.00007 0.00004 0.00006 0.00000 -0.00002 0.00003 0.00001 0.00010 0.00002 -0.00008 0.00001 -0.00002 0.00006 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00013 0.00008 -0.00001 0.00008 -0.00016 0.00008 0.00002 0.00000 -0.00001 -0.00006 0.00005 0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00004 -0.00008 -0.00005 0.00010 0.00007 0.00001 -0.00005 -0.00001 -0.00007 0.00008 0.00002 0.00005 0.00006 -0.00005 -0.00001 0.00010 -0.00004 -0.00005 0.00003 0.00000 -0.00003 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00027 0.00027 -0.00026 0.00017 -0.00003 0.00039 0.00041 0.00037 0.00044 0.00019 0.00015 0.00022 0.00020 0.00014 0.00014 0.00042 0.00036 0.00036 0.00019 0.00019 -0.00091 -0.00078 0.00014 0.00000 -0.00027 -0.00041 -0.00011 0.00000 0.00030 0.00041 0.00012 0.00013 0.00011 0.00012 -0.00009 -0.00017 -0.00008 -0.00016 0.00005 0.00005 0.00004 0.00004 0.00006 0.00005 0.00020 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0.00004 -0.00004 0.00048 0.00047 -0.00100 -0.00060 0.00051 0.00091 0.00123 0.00115 0.00131 -0.00027 -0.00035 -0.00019 -0.00015 -0.00030 -0.00035 0.00135 0.00120 0.00115 0.00015 0.00028 -0.00050 -0.00036 0.00002 -0.00030 -0.00037 -0.00068 0.00002 0.00029 0.00041 0.00068 0.00025 0.00027 0.00022 0.00024 -0.00021 -0.00024 -0.00018 -0.00021 0.00013 0.00000 0.00009 -0.00003 0.00004 0.00002 0.00035 0.00033 -0.00012 -0.00009 -0.00039 -0.00035 0.00025 0.00036 0.00012 0.00023 -0.00020 -0.00012 -0.00006 0.00002 -0.00010 -0.00009 -0.00022 -0.00021 -0.00001 -0.00003 -0.00010 -0.00012 0.00003 0.00008 0.00002 0.00007 0.00004 -0.00002 0.00005 0.00000 2.66466 1.86959 2.63630 2.77645 2.77746 2.48618 2.67899 2.70973 2.71694 2.68892 2.69392 2.76257 2.65141 2.06605 2.64389 2.06662 2.07503 2.06955 2.09549 2.08076 2.09530 2.08078 2.09475 2.09495 2.10314 2.69643 2.68772 2.66936 2.07618 2.66526 2.06697 2.67140 2.66900 2.07044 2.06651 1.93062 2.09601 2.09826 2.08891 2.11921 2.11590 2.11337 2.05392 2.05529 2.09980 2.12809 2.10470 2.10081 2.07768 2.11113 2.09660 2.07545 2.12364 2.08086 2.07868 2.11768 2.05804 2.10746 1.95014 1.91034 1.94978 1.88368 1.88404 1.88346 1.90936 1.94961 1.95086 1.88332 1.88346 1.88482 2.14306 2.12285 2.01701 2.14625 2.05732 2.07858 2.09107 2.09001 2.10133 2.09537 2.06572 2.12207 2.13341 2.03490 2.11486 2.11462 2.08789 2.08062 2.07140 2.08173 2.12986 0.00844 -3.12594 0.00416 -3.13775 -3.13667 0.00460 -1.05958 3.13815 1.05319 2.08126 -0.00420 -2.08916 3.13315 1.04913 -1.06503 -0.00768 -2.09171 2.07732 -3.06402 0.10374 0.64144 -2.54974 3.14037 -0.00128 -0.00091 3.14062 -3.13928 0.00310 0.00200 -3.13880 0.00249 -3.13841 -3.13718 0.00511 -0.00138 3.13937 3.13826 -0.00418 -3.11494 0.00195 0.02866 -3.13764 -0.00135 3.13954 3.14030 -0.00199 -0.00086 -3.14158 3.13996 -0.00076 3.10998 0.01034 0.01856 -3.08108 -3.12765 0.02120 -0.03367 3.11518 -3.12863 0.00542 -0.02927 3.10479 0.02528 -3.12798 -3.12381 0.00611 3.12025 -0.00094 -0.01421 -3.13540 -0.00119 3.11940 -3.13116 -0.01057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.003437 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.275662e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 16 34 4 10 11 12 13 6 7 8 9 12 8 19 9 20 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 18 32 33 1.41 0.9893 1.395 1.4692 1.4697 1.3156 1.4177 1.434 1.4378 1.4229 1.4255 1.4619 1.403 1.0933 1.3991 1.0936 1.0981 1.0952 1.1089 1.1011 1.1088 1.1011 1.1085 1.1086 1.1129 1.4268 1.4223 1.4126 1.0986 1.4104 1.0938 1.4136 1.4123 1.0956 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 23 23 24 2 2 2 26 26 27 3 3 5 3 3 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 34 10 11 11 13 6 7 7 9 12 12 8 19 19 9 20 20 6 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 29 14 15 15 16 30 30 17 31 31 14 18 18 18 32 32 17 33 33 110.6193 120.0863 120.2256 119.688 121.4226 121.2287 121.0976 117.6737 117.7578 120.3098 121.9324 120.5938 120.3648 119.0414 120.9618 120.1271 118.911 121.6771 119.2232 119.0997 121.3357 117.9192 120.7451 111.735 109.4633 111.7216 107.9189 107.9398 107.9132 109.4051 111.7015 111.7855 107.8974 107.9152 107.9867 122.7862 121.6334 115.565 122.9626 117.8801 119.0972 119.8084 119.7493 120.3985 120.0532 118.3576 121.5878 122.2356 116.5916 121.1715 121.1602 119.6256 119.2109 118.6827 119.2723 122.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 19 19 4 4 20 20 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 1 1 14 14 15 15 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 14 18 6 7 6 7 23 24 25 23 24 25 26 27 28 26 27 28 5 29 14 15 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 3 29 3 29 5 21 5 21 5 22 5 22 16 30 16 30 17 31 17 31 1 18 1 18 18 32 18 32 17 33 17 33 16 33 16 0.4559 -179.1301 0.2958 -179.7457 -179.7469 0.2116 -60.7797 179.7365 60.2683 119.2628 -0.221 -119.6893 179.5252 60.1277 -61.0021 -0.5173 -119.9148 118.9554 -175.564 5.928 36.7805 -146.0689 179.9289 -0.0565 -0.0309 179.9837 -179.8687 0.1609 0.0912 -179.8792 0.1282 -179.833 -179.76 0.2787 -0.0668 179.8864 179.8195 -0.2273 -178.48 0.1118 1.6365 -179.7717 -0.0799 179.8814 179.9057 -0.133 -0.0423 -179.9942 179.9284 -0.0234 178.1742 0.5714 1.0566 -176.5461 -179.1898 1.2211 -1.9257 178.4852 -179.2514 0.3159 -1.6645 177.9029 1.4491 -179.2185 -178.9754 0.3571 178.7756 -0.0583 -0.8152 -179.6491 -0.0704 178.7298 -179.4055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,17,15,18,8,9,6,7,14,12,5,13,4,16,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.956519 0.000000 4.868472 6.487728 0.000000 9.620057 1.418079 5.098025 0.000000 6.941551 4.244441 2.404139 2.830837 0.000000 9.185059 2.462678 4.834500 1.418729 2.433170 0.000000 8.830392 2.463864 4.263692 1.416626 2.433176 2.436861 0.000000 7.908784 3.729009 3.664886 2.436172 1.407148 1.388740 2.797933 0.000000 7.496017 3.730907 2.875051 2.436034 1.406985 2.798780 1.389749 2.421475 0.000000 11.948829 1.487868 7.485962 2.481645 5.124747 2.874994 3.775191 4.259452 4.909244 0.000000 11.668426 1.487822 7.127287 2.481608 5.125627 3.779232 2.872119 4.911431 4.258623 2.466572 0.000000 5.615941 5.716092 1.294885 4.303117 1.472528 3.769200 3.791102 2.485643 2.517833 6.555302 6.568880 0.000000 3.680129 7.900801 1.424396 6.504149 3.746083 6.142067 5.685736 4.881482 4.296248 8.862382 8.549569 2.396006 0.000000 2.425349 8.648494 2.447384 7.284362 4.568714 6.891650 6.487695 5.627086 5.127039 9.642071 9.350100 3.247032 1.406942 0.000000 4.149107 8.716423 2.445541 7.319326 4.625375 6.954042 6.496802 5.705743 5.141276 9.614237 9.290698 3.328700 1.408495 2.447782 0.000000 1.374158 10.034996 3.707024 8.662411 5.915339 8.239838 7.849699 6.943128 6.477621 11.013260 10.717657 4.537307 2.401059 1.399932 2.776842 0.000000 3.621588 10.096729 3.720579 8.696362 5.966174 8.295610 7.863730 7.011315 6.496888 10.992602 10.671598 4.605307 2.425215 2.818901 1.397539 2.398941 0.000000 2.346273 10.715009 4.235459 9.316597 6.535023 8.887755 8.482365 7.571587 7.093533 11.653258 11.344235 5.119463 2.814983 2.462904 2.432010 1.404401 1.394595 0.000000 9.964980 2.704354 5.778006 2.180214 3.411373 1.087311 3.428976 2.141765 3.885984 2.534286 4.139061 4.626937 7.022524 7.732996 7.809437 9.055444 9.122986 9.703923 0.000000 9.373916 2.709951 4.910154 2.180156 3.410181 3.430536 1.087553 3.885339 2.140499 4.136786 2.530874 4.656794 6.298188 7.080637 7.070384 8.412698 8.411086 9.031576 4.341947 0.000000 7.800946 4.602020 3.982437 3.420081 2.167705 2.143747 3.888940 1.091016 3.413491 4.885182 5.876137 2.692853 4.980705 5.647892 5.752342 6.876839 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13226 0.85948 0.94625 0.88875 1.17608 1.05781 1.24008 0.41018 0.26866 0.45431 1.15929 0.83097 0.82295 0.75967 0.92595 1.14090 0.96952 0.07911 0.35090 0.12949 1.15962 0.83045 0.86861 0.78435 0.95619 0.91757 1.08027 -0.03717 0.29380 0.26948 1.17443 0.81403 0.77057 0.31296 0.83734 0.81028 0.91951 -0.10076 0.10615 -0.12216 1.17430 0.81398 0.75423 0.40020 0.90537 0.82847 0.90014 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AuxInfo=1/0/N:10,11,17,15,18,8,9,6,7,14,12,5,13,4,16,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.883543 0.000000 4.968898 6.554090 0.000000 9.514754 1.394981 5.183561 0.000000 6.722520 4.275115 2.439398 2.880139 0.000000 8.770534 2.465033 4.904394 1.433958 2.467756 0.000000 8.977508 2.466781 4.328307 1.437773 2.462500 2.457332 0.000000 7.404937 3.742580 3.716750 2.464266 1.422895 1.403027 2.816541 0.000000 7.652256 3.743717 2.930279 2.468662 1.425534 2.824397 1.399060 2.438474 0.000000 11.598024 1.469163 7.576050 2.481777 5.172416 2.875282 3.810802 4.278299 4.950255 0.000000 11.760884 1.469730 7.205682 2.484008 5.171188 3.809868 2.877725 4.947939 4.276721 2.541146 0.000000 5.336542 5.736861 1.315577 4.341887 1.461872 3.798331 3.807323 2.502246 2.524617 6.595040 6.602011 0.000000 3.763979 7.945391 1.417662 6.565020 3.746984 6.169746 5.742979 4.884938 4.344969 8.918092 8.620059 2.384360 0.000000 2.471463 8.614573 2.499351 7.229212 4.387088 6.627100 6.589083 5.273637 5.232303 9.448183 9.421446 2.972242 1.426832 0.000000 4.229506 8.881075 2.432760 7.533142 4.832452 7.278361 6.567335 6.052764 5.189952 9.941710 9.418472 3.584423 1.422263 2.456090 0.000000 1.409979 10.025483 3.774050 8.638725 5.787075 8.017415 7.974772 6.649400 6.604007 10.850776 10.819171 4.353919 2.456626 1.412568 2.820801 0.000000 3.696139 10.250796 3.729916 8.889614 6.125212 8.554069 7.956217 7.272026 6.570153 11.275310 10.815772 4.785033 2.453796 2.822864 1.410369 2.430965 0.000000 2.402250 10.782804 4.270104 9.396456 6.544185 8.896294 8.592212 7.546379 7.193991 11.704386 11.468832 5.113233 2.853695 2.461877 2.458709 1.413630 1.412348 0.000000 9.378812 2.721327 5.847631 2.199217 3.447087 1.093302 3.458204 2.157096 3.917506 2.526936 4.185350 4.658809 7.041783 7.373166 8.193869 8.732804 9.424060 9.680968 0.000000 9.726411 2.718570 4.976190 2.200342 3.443009 3.456334 1.093591 3.909980 2.152364 4.182034 2.524566 4.675570 6.370962 7.316988 7.047493 8.667932 8.444548 9.183659 4.377549 0.000000 7.009668 4.623703 4.027033 3.453239 2.180811 2.161641 3.914590 1.098054 3.436139 4.904451 5.922954 2.713807 4.963478 5.104983 6.199726 6.403072 7.291135 7.396786 2.467782 5.008029 0.000000 7.443100 4.636678 2.600364 3.465461 2.166450 3.919384 2.173322 3.424047 1.095163 5.933464 4.921206 2.725234 3.943882 5.003050 4.576638 6.293798 5.965161 6.718325 5.012351 2.487677 4.331870 0.000000 11.308339 2.143525 7.630538 2.820621 5.218425 2.867431 4.181366 4.199033 5.178437 1.108900 3.282878 6.577798 8.914830 9.287708 10.045527 10.676554 11.332413 11.635123 2.324503 4.676452 4.687056 6.197495 0.000000 12.660570 2.109234 8.557769 3.386585 6.188215 3.960295 4.575962 5.361975 5.826812 1.101088 2.575058 7.629293 9.922204 10.490941 10.907895 11.898238 12.260627 12.730129 3.614801 4.730544 6.005534 6.744459 1.787004 0.000000 11.586637 2.143277 7.620268 2.816936 5.214157 2.864323 4.176390 4.195169 5.173466 1.108792 3.285248 6.574705 8.925254 9.456988 9.924331 10.836394 11.237203 11.668161 2.323805 4.670920 4.683116 6.192034 1.793465 1.786852 0.000000 12.783823 2.108999 8.284880 3.387533 6.187031 4.573975 3.962531 5.824877 5.360541 2.574232 1.101097 7.634041 9.698378 10.469322 10.511761 11.872701 11.908697 12.548493 4.732940 3.612684 6.731440 6.022270 3.342984 2.131517 3.352052 0.000000 11.546830 2.143300 7.070890 2.818331 5.208692 4.174650 2.863978 5.168017 4.188994 3.286137 1.108500 6.579809 8.460982 9.239221 9.259930 10.620654 10.639547 11.273709 4.674195 2.319692 6.181711 4.697283 3.761616 3.353294 4.167540 1.786443 0.000000 11.837558 2.144415 7.078898 2.825515 5.221289 4.182440 2.873957 5.178299 4.201269 3.281274 1.108603 6.594477 8.491173 9.427805 9.148113 10.800020 10.557893 11.327215 4.679835 2.326669 6.191197 4.709535 4.164106 3.342248 3.758400 1.786729 1.793523 0.000000 4.855732 6.287569 2.122551 4.916294 2.186297 4.071040 4.648280 2.669693 3.488550 6.945292 7.312000 1.112938 2.653691 2.767241 3.932792 4.066470 4.920373 4.993637 4.732242 5.603587 2.407410 3.820529 6.822882 8.023113 6.821346 8.291600 7.360214 7.375482 0.000000 2.731769 8.159180 2.753444 6.798526 4.063102 6.080441 6.323527 4.742490 5.053875 8.886701 9.060357 2.781191 2.190563 1.098649 3.451916 2.184708 3.920945 3.455834 6.741299 7.133157 4.472259 5.018393 8.617892 9.940896 8.923476 10.069236 8.873998 9.188472 2.375221 0.000000 5.323091 8.626628 2.620975 7.335111 4.849763 7.253437 6.261488 6.145900 4.953275 9.768305 9.034269 3.825416 2.167253 3.439001 1.093786 3.914354 2.191254 3.456424 8.222339 6.616781 6.445301 4.218052 9.986580 10.681470 9.752213 10.126483 8.895670 8.651700 4.384950 4.344274 0.000000 4.569181 11.017304 4.603172 9.681468 6.994303 9.425794 8.679395 8.181003 7.321491 12.089493 11.500113 5.714983 3.444626 3.918484 2.171922 3.423111 1.095625 2.169209 10.320226 9.084016 8.245954 6.632014 12.211073 13.049118 12.037737 12.595314 11.327666 11.160570 5.911230 5.016488 2.524991 0.000000 2.597674 11.870067 5.363512 10.482477 7.624726 9.956101 9.684250 8.594723 8.286257 12.776570 12.560398 6.186113 3.947006 3.443269 3.458793 2.169317 2.197505 1.093547 10.716525 10.268254 8.393809 7.798097 12.687392 13.808040 12.729700 13.640092 12.354904 12.417801 6.004096 4.345597 4.375862 2.527277 0.000000 0.989342 10.442125 4.949744 9.100479 6.403090 8.283823 8.677010 6.947047 7.412950 11.075110 11.381821 5.102913 3.942839 2.526212 4.697236 1.987290 4.413912 3.242493 8.823550 9.477703 6.485920 7.322985 10.709215 12.139398 11.082078 12.372336 11.167795 11.543115 4.524735 2.361701 5.773223 5.371406 3.569223 0.000000 1.4837547 0.1280114 0.1203053 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8111 LenP2D= 26171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.35D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.587635107714 -764.681179946424 -0.093544838710 -764.844533850844 -0.163353904420 -764.849363673272 -0.004829822429 -764.867403594583 -0.018039921311 -764.870928585685 -0.003524991102 -764.871231631572 -0.000303045887 -764.871244684119 -0.000013052547 -764.871250117806 -0.000005433686 -764.871174291038 0.000075826768 -764.871174479408 -0.000000188370 -764.871174493498 -0.000000014090 -764.871174615123 -0.000000121625 -764.871174637170 -0.000000022046 -764.871174638385 -0.000000001216 -764.871174638525 -0.000000000140 -764.871174638539 -0.000000000013 -764.871174639 17 7.615593451548e+02 -4.068579133730e+03 1.397969695810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35642317e+00 -1.57309816e-02 4.11459183e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015548907 0.020407812 0.011928066 0.008648199 -0.017311812 -0.010090408 -0.014323997 0.000926335 -0.005684662 0.015976120 0.009262938 0.005744373 -0.015011160 -0.003301273 0.005880330 0.006334576 -0.002071105 0.003130126 -0.000286955 0.002014925 -0.005527331 -0.002419371 -0.002918092 0.004459792 -0.003997228 0.003721429 -0.010443983 -0.002155808 0.012462740 0.007281699 -0.002803974 0.012981600 0.005819075 0.016957100 0.001221167 0.000749711 0.018323521 0.000700015 -0.001240183 -0.001862451 -0.005581241 -0.003547266 0.004358692 -0.004005308 -0.003345147 -0.001710366 -0.004321207 -0.000883655 -0.004848115 -0.009349607 -0.003517577 -0.001934319 0.000114215 -0.000439303 0.000775942 -0.001580620 0.002507794 0.000047337 0.000938563 -0.002827768 -0.002330107 -0.001865880 0.003328958 -0.001741089 -0.000901448 0.001281376 0.002533521 -0.000377149 -0.001646404 -0.000206385 0.000914970 -0.001482487 -0.001444454 -0.005668445 -0.002677775 0.000342982 -0.000661013 0.001690806 0.002777836 -0.001276635 0.000036084 -0.001276376 -0.005708609 -0.002530247 -0.005537139 -0.001421205 0.001761904 0.004327897 0.006926695 0.003268140 0.004071633 -0.002536049 -0.002164619 -0.001326002 -0.002747716 -0.001221722 -0.004860634 0.001153711 0.000432073 0.000149481 -0.000142699 -0.000029769 0.020407812 0.006296193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.883907087073 -764.883925205264 -0.000018118191 -764.883925089509 0.000000115755 -764.883925247169 -0.000000157660 -764.883925262728 -0.000000015558 -764.883925267118 -0.000000004391 -764.883925267233 -0.000000000115 -764.883925267233 0.000000000001 -764.883925267250 -0.000000000017 -764.883925267 9 7.610049370998e+02 -4.054472771751e+03 1.391252956159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 V V V V V V V V V V -18.784313 -14.035394 -13.985216 -9.960220 -9.953398 -9.939974 -9.939405 -9.934762 -9.931306 -9.908101 -9.902748 -9.902671 -9.902059 -9.900862 -9.898803 -9.898682 -9.892017 -9.887393 -0.960939 -0.878258 -0.843478 -0.771770 -0.755842 -0.696205 -0.685616 -0.664920 -0.663605 -0.661036 -0.618899 -0.573077 -0.550522 -0.548898 -0.525075 -0.499696 -0.482400 -0.477780 -0.449264 -0.439752 -0.424723 -0.424420 -0.418322 -0.402895 -0.393118 -0.378205 -0.375125 -0.374761 -0.372531 -0.363842 -0.350678 -0.349067 -0.337268 -0.331128 -0.325264 -0.314076 -0.302184 -0.297592 -0.293572 -0.278571 -0.248065 -0.226301 -0.219129 -0.197169 -0.181236 -0.165486 -0.075537 -0.035058 -0.021502 -0.008990 0.023445 0.039360 0.060768 0.073466 0.086310 0.093476 0.100339 0.112113 0.117189 0.120889 0.126122 0.132272 0.132683 0.146566 0.152609 0.155180 0.159386 0.164149 0.171141 0.175388 0.187454 0.195439 0.199580 0.206953 0.216132 0.220554 0.229523 0.233953 0.241545 0.257433 0.274224 0.275719 0.285635 0.292607 0.300938 0.303571 0.316094 0.316850 0.317235 0.333078 0.339917 0.341574 0.343965 0.345093 0.354150 0.357865 0.362280 0.366940 0.372526 0.383827 0.388234 0.391483 0.396275 0.399608 0.409079 0.411587 0.417241 0.419593 0.423939 0.426477 0.431658 0.438425 0.453787 0.460330 0.472019 0.473339 0.495627 0.503571 0.508913 0.521125 0.544138 0.548529 0.570748 0.580219 0.604174 0.616530 0.623932 0.640741 0.643009 0.659246 0.662270 0.667908 0.684258 0.687020 0.704569 0.724015 0.735952 0.752259 0.757222 0.809922 0.830574 0.864284 0.883919 0.906654 0.920267 0.926910 0.943837 0.952047 0.972664 0.978006 0.990211 1.006792 1.012979 1.045376 1.045929 1.053328 1.069863 1.087494 1.090683 1.096162 1.105369 1.120773 1.127914 1.156669 1.182501 1.240145 1.269238 1.287742 1.301231 1.312485 1.394931 1.454829 1.466201 1.534895 1.545894 1.723564 22.275305 22.345032 22.516202 22.539395 22.546609 22.559957 22.570566 22.578798 22.605758 22.656312 22.680063 22.689156 22.750328 22.779759 22.789395 31.540759 31.577209 41.526220 29.117043 22.047375 22.045580 15.957196 15.957304 15.957796 15.957818 15.954497 15.956231 15.954602 15.953780 15.954574 15.954481 15.954294 15.953638 15.956483 15.954899 15.954731 2.580189 1.832498 1.896593 1.526090 1.605069 1.635764 1.477819 1.616366 1.663392 1.695576 1.593667 1.625471 1.467147 1.600185 1.621049 1.400679 1.333874 1.383751 1.442111 1.325783 1.005049 1.440018 1.370540 1.197920 1.463754 1.169453 1.223443 0.996159 1.517963 1.267926 1.255237 1.185074 1.096480 1.590690 1.546493 1.396161 1.779181 1.482848 1.553143 1.364341 1.348906 1.135250 1.417375 1.639762 1.653962 1.539946 1.573049 1.365477 1.500182 1.647041 1.693248 1.457261 1.455078 1.139183 1.208621 1.192150 1.434516 1.597300 1.435106 1.714727 1.319190 0.771014 1.191465 1.316469 1.173151 1.151490 1.363803 1.634308 1.310497 1.403937 1.803024 1.348439 1.589932 1.571799 1.331201 1.462837 1.169888 1.332918 1.567277 1.378347 1.438771 1.540037 1.553000 1.360108 1.562549 1.480841 1.617129 1.580658 1.352328 1.848620 1.424992 1.682497 1.502801 1.405623 1.669215 1.789369 1.467104 1.660755 2.005448 2.007054 1.393496 2.280727 1.609223 1.794113 1.546035 1.596749 2.015544 1.760389 1.914453 1.668082 2.018666 2.444932 2.329151 2.312456 2.129117 1.708171 1.829811 1.882774 2.038523 1.924186 2.037111 1.997912 2.353980 2.660345 2.155296 2.124608 3.217405 3.045556 2.113670 2.297340 1.918075 2.180123 2.839981 2.627481 2.497853 2.343708 2.434911 2.338005 2.366090 2.494743 3.001518 2.835974 2.673437 2.888520 2.838909 2.818938 2.843373 2.984040 2.898500 2.896190 2.816784 2.628711 2.656277 2.630197 2.888283 3.035191 2.835890 2.960639 2.589179 2.878054 2.853778 2.745652 2.632372 2.554828 2.713840 2.643563 2.631345 2.759843 2.664453 2.754434 2.828140 2.867839 3.090156 3.990291 3.979376 5.084348 57.410874 57.410124 57.391625 57.413094 57.405826 57.394559 57.406758 57.406661 57.398868 57.393368 57.396548 57.393113 57.400706 57.381724 57.381292 80.069790 80.067388 105.845603 7.610049370998D+02 PT3072.700S 2018-03-17T08:28:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.433848 -0.168755 -0.123185 0.477652 0.465156 -0.368471 -0.351803 -0.415722 -0.409220 -0.640959 -0.643051 -0.413978 0.404203 -0.606997 -0.445201 0.342399 -0.156266 -0.402513 0.222421 0.226077 0.228530 0.273787 0.233534 0.227458 0.228602 0.227135 0.235428 0.228705 0.229387 0.247379 0.249162 0.226153 0.255219 0.351583 0.00000 -9.93997 -9.93940 -9.93476 -9.93131 -9.90810 -9.90275 -9.90267 -9.90206 -9.90086 -9.89880 -9.89868 -9.89202 -9.88739 -0.96094 -0.87826 -0.84348 -0.77177 -0.75584 -0.69620 -0.68562 -0.66492 -0.66360 -0.66104 -0.61890 -0.57308 -0.55052 -0.54890 -0.52508 -0.49970 -0.48240 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161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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|V|V|V|V|V|V|V|V|V|V -18.78431 -14.03539 -13.98522 -9.96022 -9.95340 -9.93997 -9.93940 -9.93476 -9.93131 -9.90810 -9.90275 -9.90267 -9.90206 -9.90086 -9.89880 -9.89868 -9.89202 -9.88739 -0.96094 -0.87826 -0.84348 -0.77177 -0.75584 -0.69620 -0.68562 -0.66492 -0.66360 -0.66104 -0.61890 -0.57308 -0.55052 -0.54890 -0.52508 -0.49970 -0.48240 -0.47778 -0.44926 -0.43975 -0.42472 -0.42442 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85944 0.94882 0.89998 1.16154 1.20815 1.08224 0.40322 0.43064 0.31533 1.15908 0.83122 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0.271412 0.236756 0.218801 0.237554 0.218018 0.238565 0.238490 0.210924 0.232271 0.250103 0.225147 0.249591 0.349961 0.00000 2.73153661e+00 2.46645992e-01 5.93076182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9429 0.6269 1.5074 7.1322 -83.3561 -109.7577 -95.1274 2.5699 -0.3496 4.1253 12.7243 -13.6773 0.9530 2.5699 -0.3496 4.1253 287.9617 14.1145 5.2400 -20.6301 -5.4079 -37.3610 0.3499 6.7823 0.9623 -26.0249 -9258.3664 -283.4233 -807.1846 165.6999 267.3543 -101.6840 -60.7311 -20.9101 -39.0339 -1835.6577 -1742.8814 -170.9585 36.9058 -12.3544 -39.0526 0 -764.8839253 3.282E-9 2.247E-5 9.4601841,-10.1687438,0.7085597,1.9106849,-0.2599386,3.0670533 C01 [X(C15H16N2O1)] 2.7315366 0.246646 0.5930762 @ -0.000034600 0.000019851 0.000058571 0.000027345 -0.000037498 -0.000022054 -0.000038224 -0.000026241 -0.000035919 -0.000104226 0.000025095 0.000019070 0.000008292 -0.000006306 0.000005135 0.000047773 0.000010987 -0.000007840 0.000051099 0.000006776 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0.000001668 0.000006581 -0.000002555 224.17329999999987 AuxInfo=1/0/N:10,11,17,15,18,8,9,6,7,14,12,5,13,4,16,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000270207 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,17,15,18,8,9,6,7,14,12,5,13,4,16,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18963.inp" -scrdir="/scratch/" chk=000270207-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 000270207 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000142 0.000036 0.041526 0.010491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.892634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.3309589370 212 496 212 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,17,15,18,8,9,6,7,14,12,5,13,4,16,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.883543 0.000000 4.968898 6.554090 0.000000 9.514754 1.394982 5.183562 0.000000 6.722520 4.275116 2.439398 2.880139 0.000000 8.770533 2.465033 4.904394 1.433958 2.467755 0.000000 8.977507 2.466782 4.328307 1.437773 2.462500 2.457332 0.000000 7.404937 3.742581 3.716750 2.464266 1.422894 1.403027 2.816541 0.000000 7.652256 3.743717 2.930280 2.468662 1.425534 2.824396 1.399060 2.438474 0.000000 11.598024 1.469163 7.576049 2.481777 5.172415 2.875282 3.810802 4.278299 4.950254 0.000000 11.760884 1.469730 7.205683 2.484008 5.171189 3.809868 2.877726 4.947940 4.276721 2.541146 0.000000 5.336542 5.736862 1.315577 4.341887 1.461872 3.798331 3.807323 2.502246 2.524617 6.595040 6.602011 0.000000 3.763979 7.945391 1.417662 6.565020 3.746984 6.169746 5.742979 4.884938 4.344969 8.918092 8.620059 2.384360 0.000000 2.471463 8.614574 2.499351 7.229213 4.387088 6.627100 6.589083 5.273637 5.232303 9.448182 9.421447 2.972242 1.426832 0.000000 4.229506 8.881075 2.432760 7.533142 4.832453 7.278361 6.567335 6.052763 5.189952 9.941709 9.418472 3.584423 1.422264 2.456090 0.000000 1.409978 10.025483 3.774050 8.638725 5.787075 8.017414 7.974771 6.649399 6.604007 10.850775 10.819171 4.353919 2.456626 1.412567 2.820801 0.000000 3.696138 10.250797 3.729916 8.889615 6.125213 8.554069 7.956217 7.272026 6.570154 11.275309 10.815772 4.785033 2.453797 2.822863 1.410369 2.430965 0.000000 2.402250 10.782804 4.270104 9.396456 6.544185 8.896294 8.592212 7.546379 7.193992 11.704386 11.468832 5.113233 2.853695 2.461877 2.458709 1.413631 1.412347 0.000000 9.378812 2.721327 5.847631 2.199217 3.447087 1.093303 3.458204 2.157097 3.917506 2.526935 4.185350 4.658809 7.041783 7.373166 8.193870 8.732804 9.424061 9.680968 0.000000 9.726411 2.718571 4.976190 2.200342 3.443010 3.456334 1.093591 3.909980 2.152363 4.182034 2.524566 4.675571 6.370962 7.316988 7.047494 8.667931 8.444548 9.183659 4.377549 0.000000 7.009668 4.623703 4.027033 3.453240 2.180811 2.161640 3.914591 1.098054 3.436140 4.904450 5.922955 2.713807 4.963478 5.104984 6.199726 6.403071 7.291135 7.396786 2.467783 5.008029 0.000000 7.443100 4.636678 2.600363 3.465461 2.166451 3.919383 2.173322 3.424047 1.095163 5.933464 4.921206 2.725234 3.943882 5.003050 4.576638 6.293797 5.965161 6.718325 5.012351 2.487678 4.331870 0.000000 11.308338 2.143525 7.630538 2.820621 5.218425 2.867432 4.181366 4.199034 5.178437 1.108899 3.282878 6.577798 8.914830 9.287709 10.045527 10.676553 11.332413 11.635123 2.324503 4.676452 4.687056 6.197495 0.000000 12.660570 2.109233 8.557770 3.386585 6.188215 3.960296 4.575962 5.361975 5.826812 1.101089 2.575058 7.629293 9.922204 10.490941 10.907895 11.898238 12.260628 12.730130 3.614801 4.730544 6.005534 6.744459 1.787004 0.000000 11.586636 2.143277 7.620269 2.816936 5.214156 2.864323 4.176391 4.195169 5.173465 1.108792 3.285248 6.574705 8.925254 9.456988 9.924331 10.836393 11.237203 11.668161 2.323805 4.670920 4.683116 6.192034 1.793466 1.786853 0.000000 12.783822 2.108998 8.284879 3.387532 6.187030 4.573975 3.962530 5.824877 5.360540 2.574231 1.101097 7.634040 9.698377 10.469322 10.511761 11.872700 11.908697 12.548493 4.732940 3.612684 6.731439 6.022270 3.342983 2.131517 3.352052 0.000000 11.546829 2.143300 7.070889 2.818331 5.208692 4.174649 2.863978 5.168017 4.188993 3.286136 1.108500 6.579809 8.460982 9.239221 9.259930 10.620653 10.639547 11.273708 4.674194 2.319692 6.181711 4.697282 3.761616 3.353294 4.167540 1.786443 0.000000 11.837558 2.144414 7.078898 2.825514 5.221289 4.182441 2.873957 5.178300 4.201269 3.281274 1.108603 6.594477 8.491173 9.427805 9.148113 10.800020 10.557893 11.327215 4.679835 2.326669 6.191198 4.709535 4.164106 3.342248 3.758401 1.786729 1.793523 0.000000 4.855732 6.287569 2.122551 4.916294 2.186297 4.071040 4.648280 2.669693 3.488550 6.945291 7.312001 1.112938 2.653691 2.767241 3.932792 4.066470 4.920373 4.993637 4.732242 5.603587 2.407410 3.820529 6.822882 8.023113 6.821346 8.291600 7.360213 7.375483 0.000000 2.731768 8.159181 2.753444 6.798526 4.063102 6.080440 6.323527 4.742489 5.053875 8.886701 9.060357 2.781191 2.190563 1.098648 3.451915 2.184707 3.920944 3.455834 6.741299 7.133157 4.472260 5.018393 8.617892 9.940896 8.923476 10.069236 8.873997 9.188471 2.375221 0.000000 5.323090 8.626628 2.620975 7.335111 4.849763 7.253437 6.261488 6.145900 4.953276 9.768305 9.034270 3.825416 2.167253 3.439000 1.093785 3.914354 2.191254 3.456424 8.222339 6.616781 6.445301 4.218053 9.986581 10.681470 9.752213 10.126483 8.895670 8.651700 4.384950 4.344274 0.000000 4.569181 11.017304 4.603172 9.681469 6.994303 9.425794 8.679395 8.181003 7.321491 12.089492 11.500114 5.714983 3.444626 3.918484 2.171922 3.423112 1.095625 2.169209 10.320226 9.084016 8.245954 6.632014 12.211073 13.049118 12.037737 12.595313 11.327665 11.160570 5.911231 5.016488 2.524991 0.000000 2.597674 11.870068 5.363512 10.482478 7.624726 9.956101 9.684250 8.594724 8.286258 12.776570 12.560398 6.186113 3.947007 3.443269 3.458793 2.169318 2.197504 1.093547 10.716525 10.268254 8.393810 7.798097 12.687392 13.808041 12.729700 13.640091 12.354904 12.417802 6.004097 4.345596 4.375862 2.527277 0.000000 0.989343 10.442126 4.949744 9.100479 6.403090 8.283822 8.677010 6.947047 7.412950 11.075109 11.381821 5.102913 3.942839 2.526212 4.697237 1.987290 4.413912 3.242494 8.823550 9.477703 6.485920 7.322985 10.709214 12.139398 11.082077 12.372335 11.167795 11.543115 4.524735 2.361701 5.773223 5.371407 3.569224 0.000000 C15H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,17,15,18,8,9,6,7,14,12,5,13,4,16,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4837548 0.1280114 0.1203053 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= 9870 NPrTT= 50512 LenC2= 8111 LenP2D= 26171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.35D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.609857639529 -764.687416285833 -0.077558646304 -764.833825216751 -0.146408930918 -764.445541390721 0.388283826030 -764.838121223007 -0.392579832286 -764.883087374411 -0.044966151404 -764.883822408178 -0.000735033767 -764.883920202480 -0.000097794303 -764.883927401171 -0.000007198690 -764.883931778168 -0.000004376998 -764.883888715030 0.000043063138 -764.883888812359 -0.000000097329 -764.883888793818 0.000000018541 -764.883888900466 -0.000000106648 -764.883888911573 -0.000000011108 -764.883888911821 -0.000000000248 -764.883888911863 -0.000000000042 -764.883888911852 0.000000000011 -764.883888912 18 7.610050096814e+02 -4.054473049167e+03 1.391253191636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736161. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 1.64D+03 3.65D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 3.52D+02 4.18D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 1.43D+00 1.47D-01. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 5.73D-04 2.89D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 7.21D-08 3.26D-05. 11 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 4.56D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.11D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.174 -11.363 171.219 -5.848 -0.124 92.996 807.005 -36.765 358.187 -11.476 -1.930 151.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839.300S 2018-03-17T08:36:39.000+01:00 -18.78431 -14.03538 -13.98521 -9.96022 -9.95339 -9.93998 -9.93941 -9.93476 -9.93131 -9.90810 -9.90275 -9.90267 -9.90205 -9.90086 -9.89880 -9.89868 -9.89202 -9.88739 -0.96094 -0.87825 -0.84347 -0.77177 -0.75584 -0.69620 -0.68562 -0.66492 -0.66360 -0.66103 -0.61890 -0.57308 -0.55052 -0.54890 -0.52507 -0.49969 -0.48240 -0.47778 -0.44926 -0.43975 -0.42472 -0.42442 -0.41832 -0.40290 -0.39312 -0.37820 -0.37512 -0.37477 -0.37253 -0.36384 -0.35068 -0.34907 -0.33727 -0.33113 -0.32526 -0.31407 -0.30218 -0.29759 -0.29357 -0.27857 -0.24806 -0.22630 -0.21912 -0.19717 -0.18123 -0.16548 -0.07553 -0.03505 -0.02150 -0.00899 0.02345 0.03936 0.06077 0.07346 0.08631 0.09348 0.10034 0.11212 0.11719 0.12089 0.12614 0.13233 0.13268 0.14656 0.15260 0.15518 0.15939 0.16415 0.17115 0.17538 0.18745 0.19544 0.19958 0.20696 0.21614 0.22055 0.22952 0.23394 0.24154 0.25742 0.27422 0.27572 0.28563 0.29259 0.30094 0.30359 0.31609 0.31681 0.31722 0.33307 0.33993 0.34157 0.34397 0.34509 0.35415 0.35787 0.36229 0.36694 0.37253 0.38384 0.38821 0.39148 0.39626 0.39960 0.40910 0.41160 0.41723 0.41958 0.42394 0.42644 0.43165 0.43842 0.45379 0.46033 0.47203 0.47333 0.49562 0.50356 0.50891 0.52113 0.54415 0.54854 0.57078 0.58023 0.60418 0.61655 0.62392 0.64073 0.64301 0.65926 0.66225 0.66791 0.68426 0.68702 0.70457 0.72400 0.73595 0.75225 0.75722 0.80992 0.83057 0.86428 0.88392 0.90665 0.92027 0.92691 0.94383 0.95204 0.97266 0.97801 0.99022 1.00680 1.01299 1.04538 1.04591 1.05331 1.06989 1.08752 1.09067 1.09616 1.10537 1.12078 1.12791 1.15666 1.18253 1.24013 1.26923 1.28773 1.30123 1.31251 1.39496 1.45482 1.46621 1.53490 1.54591 1.72357 22.27531 22.34503 22.51620 22.53939 22.54661 22.55995 22.57056 22.57880 22.60576 22.65631 22.68006 22.68916 22.75033 22.77976 22.78940 31.54077 31.57721 41.52622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.441689 -0.149592 -0.093723 0.409688 0.465578 -0.361735 -0.337559 -0.399321 -0.404806 -0.646082 -0.646465 -0.395921 0.302155 -0.536831 -0.409931 0.315999 -0.165978 -0.377992 0.237296 0.237886 0.221408 0.271374 0.236753 0.218796 0.237542 0.218047 0.238604 0.238518 0.210913 0.232278 0.250114 0.225124 0.249600 0.349953 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 N N C C C C C C C C C C C C C C C -0.091736 -0.149592 -0.093723 0.409688 0.465578 -0.124439 -0.099673 -0.177914 -0.133432 0.047009 0.048703 -0.185008 0.302155 -0.304553 -0.159817 0.315999 0.059146 -0.128391 0.00000 -2.72780769e+00 6.57142501e-01 5.95413496e-02 4.37173603e+02 -1.13634551e+01 1.71218927e+02 -5.84752892e+00 -1.24015423e-01 9.29955960e+01 -6.9022 -2.8163 -0.0007 -0.0005 -0.0004 3.5814 27.2491 35.2330 48.3035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1729 35.2273 48.3024 74.5999 87.8540 113.0710 132.3599 164.3040 194.2298 210.9340 222.6270 251.5613 260.0794 296.4879 349.5044 373.7631 381.7515 396.7075 428.0457 452.9609 466.6988 499.2463 510.0160 517.9136 532.6742 600.9806 614.7938 633.3933 684.3450 713.5471 741.4944 755.6210 784.8616 806.7545 823.6340 830.3297 857.3839 883.3579 935.4406 941.1278 947.4677 968.8854 976.5420 982.0794 990.4985 994.7780 1056.1886 1069.3507 1105.9158 1110.6817 1120.7082 1131.9058 1153.3528 1164.7648 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