Gaussian 09 GINC-KIMIK2019 CBGUSER 000276413 EM64L-G09RevD.01 26-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 214.15859999999992 0 1 AuxInfo=1/0/N:10,17,15,16,9,12,13,6,14,7,11,5,8,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,9.2,10.3,11.3,13.3,14.1,15.2,17.1/rA:30O1NN2N1CCC3C3CCC3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s3s5;s1s2s5;s6;s7;s2;s11;s11;s4s9;s12;s13;s15s16;s5;s6;s6;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29846.inp" -scrdir="/scratch/" chk=000276413.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276413 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 2 2 2 3 4 5 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 8 3 8 11 7 14 6 7 8 18 9 19 20 10 14 21 22 23 24 25 12 13 15 26 16 27 17 28 17 29 30 1.2021 1.3959 1.4412 1.4407 1.3166 1.1554 1.527 1.5282 1.5414 1.1199 1.5375 1.1133 1.1104 1.4756 1.4526 1.1184 1.117 1.1015 1.1045 1.1015 1.4064 1.4078 1.3964 1.0934 1.395 1.0907 1.3978 1.0902 1.3992 1.0899 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 6 6 6 7 7 8 5 5 5 9 9 19 3 3 5 1 1 2 6 6 6 14 14 21 7 7 7 23 23 24 2 2 12 11 11 15 11 11 16 12 12 17 13 13 17 15 15 16 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 8 11 11 7 7 8 18 8 18 18 9 19 20 19 20 20 5 10 10 2 5 5 14 21 22 21 22 22 23 24 25 24 25 25 12 13 13 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 112.0749 119.291 128.6334 109.4608 114.8674 112.2128 109.4585 101.5554 109.8451 108.5495 112.8615 109.064 109.1641 109.4491 110.101 105.9628 112.2311 124.4359 123.3271 125.8624 129.4611 104.6764 110.9589 110.2949 110.8094 109.6724 109.6824 105.2691 111.5667 112.0197 111.4515 107.0839 107.502 106.942 119.0353 120.2895 120.6751 119.0818 121.0826 119.8355 119.1541 120.6285 120.2173 120.7185 119.3055 119.976 120.6431 119.4638 119.893 119.7273 120.1637 120.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 4 4 14 14 9 9 20 20 -1 -2 180.0101 estimate D2E/DX2|estimate D2E/DX2 180.2725 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 8 11 3 3 11 11 3 3 8 8 2 2 7 7 7 8 8 8 18 18 18 6 6 8 8 18 18 6 6 7 7 18 18 5 5 5 19 19 19 20 20 20 3 3 3 5 5 5 2 2 13 13 2 2 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 8 8 8 8 11 11 11 11 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 7 1 5 1 5 12 13 12 13 5 10 9 19 20 9 19 20 9 19 20 3 10 3 10 3 10 1 2 1 2 1 2 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 -0.2409 -179.9689 -179.893 0.0014 -0.1967 179.6977 179.3735 -0.7309 -0.3038 179.5918 0.383 179.5203 57.816 179.6883 -64.962 -57.5091 64.3631 179.7129 -178.0874 -56.2151 59.1346 -121.6999 59.1517 -0.3632 -179.5116 114.4082 -64.7402 -56.7435 123.3673 -179.9131 0.1977 64.3591 -115.5301 -172.1893 66.0747 -50.0882 66.1557 -55.5803 -171.7432 -49.9356 -171.6716 72.1655 120.7579 0.7184 -119.0596 -60.1979 179.7626 59.9846 179.8377 -0.2611 -0.0575 179.8437 -179.8433 0.2435 0.0506 -179.8627 0.0124 179.9932 -179.8901 0.0907 0.0016 -179.9887 179.9152 -0.0751 0.0389 -179.9924 -179.9417 0.0269 -0.046 179.9853 179.9442 -0.0245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7455 LenP2D= 24804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.04D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00409 0.00535 0.00968 0.01075 0.01146 0.01178 0.01408 0.01748 0.02016 0.02063 0.02076 0.02106 0.02109 0.02120 0.02127 0.02132 0.02737 0.03561 0.04430 0.04715 0.04750 0.05391 0.05735 0.06101 0.06779 0.07406 0.07448 0.07769 0.08210 0.12141 0.13874 0.15260 0.15787 0.15995 0.16000 0.16001 0.16004 0.16007 0.16013 0.16042 0.16283 0.17891 0.21871 0.21987 0.22035 0.22432 0.23066 0.23326 0.23786 0.24995 0.25059 0.27130 0.28545 0.28865 0.28949 0.30881 0.31575 0.31765 0.31927 0.32259 0.32547 0.33174 0.33516 0.33520 0.34343 0.34693 0.34792 0.34828 0.35010 0.35127 0.36609 0.37848 0.39401 0.40861 0.41399 0.44123 0.45541 0.45910 0.47793 0.51741 0.60083 0.84615 1.17465 RFO step: Lambda=-2.90882214D-07. 1 2 0.00108044 0.00000065 0.00000080 0.00000063 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 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.38282 2.72252 2.66497 2.70508 2.49780 2.25460 2.93111 2.86923 2.91631 2.09576 2.93770 2.08689 2.08847 2.83150 2.78176 2.09103 2.09289 2.09167 2.08205 2.09121 2.68397 2.68183 2.66710 2.06337 2.66400 2.06342 2.67111 2.07043 2.67290 2.07050 2.06964 1.96038 2.06269 2.26006 1.87860 2.03425 1.96582 1.87488 1.77801 1.91662 1.88963 1.96244 1.88593 1.91033 1.90529 1.91998 1.87765 1.97010 2.11749 2.19544 2.22889 2.21678 1.83730 1.95433 1.91702 1.93111 1.89700 1.89417 1.86781 1.94373 1.92570 1.93773 1.89484 1.86392 1.89601 2.10225 2.08023 2.10071 2.07980 2.09381 2.10957 2.08603 2.08255 2.11461 2.11150 2.07615 2.09554 2.10663 2.08105 2.09551 2.08170 2.10090 2.10058 3.12959 3.14159 0.00542 3.13710 3.10003 -0.02022 -0.03024 3.13270 -3.13673 0.00586 -0.00702 3.13557 0.01282 3.13647 1.02564 3.12954 -1.11374 -1.02040 1.08351 3.12341 -3.09959 -0.99569 1.04421 -2.17082 0.98966 -0.02402 3.13646 1.97605 -1.14665 -0.90265 2.21779 -3.09535 0.02509 1.16793 -1.99480 -3.05370 1.12011 -0.93816 1.13677 -0.97261 -3.03087 -0.91977 -3.02915 1.19577 2.11622 0.01068 -2.09237 -1.04575 3.13190 1.02886 -3.14079 0.00090 -0.00020 3.14149 3.14103 0.00035 0.00043 -3.14025 -0.00023 3.14088 3.14126 -0.00081 -0.00022 -3.14141 3.14044 -0.00075 0.00044 3.14151 -3.14067 0.00040 -0.00020 -3.14128 3.14098 -0.00010 0.00005 -0.00001 0.00002 -0.00007 -0.00006 0.00025 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00007 -0.00007 -0.00002 -0.00006 0.00002 -0.00004 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00010 0.00011 0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00014 -0.00014 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00032 -0.00001 -0.00002 0.00000 0.00000 0.00018 -0.00012 -0.00020 0.00005 0.00001 0.00001 -0.00003 0.00003 0.00006 0.00003 0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00009 -0.00003 -0.00014 0.00003 -0.00012 -0.00003 -0.00009 -0.00004 -0.00005 -0.00005 -0.00011 0.00016 0.00011 0.00001 -0.00008 -0.00014 0.00004 0.00010 0.00009 -0.00003 -0.00006 -0.00008 -0.00001 0.00001 0.00018 -0.00011 -0.00001 0.00013 0.00004 -0.00005 0.00001 -0.00005 -0.00003 0.00001 -0.00007 -0.00007 0.00021 -0.00004 -0.00006 -0.00004 0.00009 -0.00003 0.00008 0.00034 -0.00029 -0.00005 -0.00002 0.00005 -0.00003 0.00004 -0.00007 0.00002 0.00004 -0.00004 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00043 -0.00011 0.00014 0.00029 0.00075 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0.00026 0.00024 0.00012 0.00029 0.00041 0.00003 0.00016 -0.00029 -0.00023 -0.00004 0.00002 -0.00006 0.00007 -0.00018 -0.00005 0.00006 0.00005 0.00001 -0.00001 0.00008 0.00011 -0.00005 -0.00002 -0.00009 -0.00012 -0.00007 -0.00010 2.38288 2.72248 2.66505 2.70491 2.49772 2.25485 2.93107 2.86913 2.91638 2.09574 2.93777 2.08689 2.08845 2.83157 2.78183 2.09104 2.09293 2.09166 2.08203 2.09121 2.68400 2.68175 2.66699 2.06336 2.66392 2.06347 2.67108 2.07042 2.67283 2.07049 2.06962 1.96038 2.06260 2.26016 1.87865 2.03452 1.96592 1.87500 1.77807 1.91626 1.88937 1.96237 1.88606 1.91042 1.90515 1.91998 1.87765 1.97011 2.11760 2.19533 2.22892 2.21686 1.83722 1.95442 1.91693 1.93111 1.89693 1.89405 1.86799 1.94366 1.92572 1.93768 1.89488 1.86386 1.89611 2.10249 2.07998 2.10071 2.07978 2.09386 2.10955 2.08603 2.08252 2.11464 2.11152 2.07611 2.09555 2.10664 2.08099 2.09556 2.08170 2.10090 2.10059 3.12917 3.14144 0.00582 3.13808 3.10215 -0.01938 -0.02878 3.13287 -3.13699 0.00585 -0.00658 3.13627 0.01128 3.13586 1.02632 3.13009 -1.11307 -1.02008 1.08370 3.12372 -3.09909 -0.99532 1.04470 -2.16918 0.99033 -0.02205 3.13746 1.97762 -1.14606 -0.90507 2.21665 -3.09819 0.02352 1.16557 -1.99590 -3.05368 1.12021 -0.93823 1.13677 -0.97253 -3.03096 -0.91969 -3.02898 1.19576 2.11543 0.00987 -2.09329 -1.04549 3.13214 1.02897 -3.14050 0.00132 -0.00017 -3.14154 3.14074 0.00012 0.00039 -3.14023 -0.00029 3.14096 3.14108 -0.00086 -0.00016 -3.14136 3.14044 -0.00076 0.00052 -3.14156 -3.14072 0.00038 -0.00029 -3.14140 3.14091 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000034 0.005154 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.040818e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 4 5 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 8 3 8 11 7 14 6 7 8 18 9 19 20 10 14 21 22 23 24 25 12 13 15 26 16 27 17 28 17 29 30 1.2609 1.4407 1.4102 1.4315 1.3218 1.1931 1.5511 1.5183 1.5432 1.109 1.5546 1.1043 1.1052 1.4984 1.472 1.1065 1.1075 1.1069 1.1018 1.1066 1.4203 1.4192 1.4114 1.0919 1.4097 1.0919 1.4135 1.0956 1.4144 1.0957 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 3 3 8 2 6 6 6 7 7 8 5 5 5 9 9 19 3 3 5 1 1 2 6 6 6 14 14 21 7 7 7 23 23 24 2 2 12 11 11 15 11 11 16 12 12 17 13 13 17 15 15 16 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 8 11 11 7 7 8 18 8 18 18 9 19 20 19 20 20 5 10 10 2 5 5 14 21 22 21 22 22 23 24 25 24 25 25 12 13 13 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 112.3214 118.1835 129.4921 107.6359 116.5541 112.633 107.4226 101.8724 109.8141 108.2677 112.4395 108.0557 109.4538 109.1653 110.0068 107.5815 112.8783 121.3235 125.7892 127.7061 127.0121 105.2693 111.975 109.8371 110.6443 108.6898 108.5278 107.0175 111.3673 110.3342 111.0237 108.5663 106.7946 108.6331 120.4498 119.1882 120.3619 119.1638 119.9667 120.8695 119.5207 119.3214 121.158 120.9802 118.9544 120.0655 120.7009 119.2353 120.0638 119.2726 120.3728 120.3546 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A53 4 14 9 20 -1 179.3125 -DE/DX|=|-0.0001 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 8 11 3 3 11 11 3 3 8 8 2 2 7 7 7 8 8 8 18 18 18 6 6 8 8 18 18 6 6 7 7 18 18 5 5 5 19 19 19 20 20 20 3 3 3 5 5 5 2 2 13 13 2 2 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 8 8 8 8 11 11 11 11 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 7 1 5 1 5 12 13 12 13 5 10 9 19 20 9 19 20 9 19 20 3 10 3 10 3 10 1 2 1 2 1 2 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 0.3106 179.7425 177.6187 -1.1585 -1.7325 179.4903 -179.7215 0.3356 -0.4025 179.6546 0.7343 179.7066 58.7647 179.3097 -63.8126 -58.4645 62.0804 178.9582 -177.5937 -57.0488 59.829 -124.3788 56.7034 -1.3763 179.706 113.2193 -65.6985 -51.7183 127.0702 -177.3506 1.4378 66.9177 -114.2938 -174.9642 64.1773 -53.7526 65.1322 -55.7262 -173.6561 -52.6991 -173.5576 68.5125 121.2502 0.612 -119.8837 -59.917 179.4448 58.9491 -179.9539 0.0518 -0.0117 -180.006 179.9675 0.0199 0.0246 -179.9231 -0.0133 179.9593 179.9809 -0.0464 -0.0128 -179.9895 179.9339 -0.0428 0.025 -180.0045 -179.9474 0.0231 -0.0117 -179.9822 179.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:10,17,15,16,9,12,13,6,14,7,11,5,8,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,9.2,10.3,11.3,13.3,14.1,15.2,17.1/rA:30O1NN2N1CCC3C3CCC3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s3s5;s1s2s5;s6;s7;s2;s11;s11;s4s9;s12;s13;s15s16;s5;s6;s6;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356294 0.000000 3.503196 1.395929 0.000000 5.834009 6.228959 6.169740 0.000000 2.485257 2.361922 2.364605 4.908180 0.000000 3.119429 3.504204 3.507095 3.469756 1.526967 0.000000 3.564089 2.215094 1.316591 5.450875 1.528221 2.574819 0.000000 1.202142 1.441188 2.353250 5.541263 1.541422 2.547004 2.378063 0.000000 3.565193 3.626100 3.653093 2.607981 2.553350 1.537470 3.081050 3.033053 0.000000 4.969106 3.641515 2.471407 5.674709 2.643977 3.251817 1.475565 3.812435 3.766503 0.000000 3.048664 1.440670 2.447849 7.268577 3.782260 4.842513 3.562000 2.597141 4.737943 4.899937 0.000000 2.900246 2.453618 3.723293 7.716707 4.491334 5.415565 4.666583 3.024835 5.309847 6.091194 1.406392 0.000000 4.438141 2.470520 2.833732 8.099070 4.777782 5.856944 4.136990 3.845512 5.623871 5.227851 1.407833 2.445438 0.000000 4.785269 5.075188 5.043976 1.155383 3.824352 2.464060 4.368224 4.415225 1.452604 4.749015 6.139451 6.631198 6.991004 0.000000 4.231297 3.728612 4.863678 8.887358 5.873670 6.783477 5.932269 4.420654 6.561977 7.307277 2.415958 1.396366 2.803357 7.834821 0.000000 5.390978 3.739230 4.228581 9.217069 6.092391 7.136251 5.529177 5.011386 6.815197 6.612038 2.416944 2.804946 1.395025 8.137671 2.418912 0.000000 5.314916 4.234733 5.073273 9.578546 6.559912 7.541401 6.298379 5.250105 7.227905 7.537188 2.794119 2.428542 2.427637 8.518653 1.397813 1.399158 0.000000 2.867157 3.076895 3.073653 5.631373 1.119908 2.173740 2.179832 2.174512 3.514119 2.985774 4.433529 5.051991 5.439463 4.631546 6.424456 6.729337 7.156436 0.000000 2.963244 4.066430 4.356880 3.612875 2.163705 1.113317 3.516389 2.821639 2.177882 4.273163 5.311469 5.624456 6.479152 2.772154 6.986391 7.683159 7.908899 2.471988 0.000000 4.152324 4.333074 4.033418 3.447332 2.162844 1.110422 2.865920 3.500268 2.184108 3.014575 5.729939 6.422404 6.629703 2.655892 7.793163 7.962168 8.478284 2.491383 1.775522 0.000000 3.006484 3.335142 3.749220 3.165648 2.868150 2.192562 3.516769 2.741423 1.118359 4.500983 4.209727 4.551986 5.198182 2.110582 5.741569 6.260309 6.499331 3.861526 2.495880 3.110379 0.000000 4.057028 3.412736 3.111868 3.162610 2.751927 2.198107 2.673386 3.268263 1.116986 3.201461 4.474196 5.286983 5.113081 2.109663 6.474566 6.334274 6.933702 3.799283 3.110421 2.621857 1.776609 0.000000 5.339883 4.259450 3.202602 4.853934 2.962857 3.018114 2.141372 4.252850 3.349694 1.101495 5.549030 6.681316 5.932030 4.052986 7.922692 7.308082 8.201298 3.418552 4.072970 2.542404 4.270512 2.781943 0.000000 5.702303 3.993908 2.634934 6.403769 3.569700 4.246774 2.149235 4.505715 4.523817 1.104477 5.041864 6.355648 5.064794 5.499472 7.446472 6.392015 7.469846 3.959431 5.300179 4.059063 5.187793 3.752583 1.774247 0.000000 5.331714 4.248690 3.192356 6.291951 2.959638 3.648318 2.139940 4.245025 4.497933 1.101480 5.534689 6.663882 5.919965 5.417000 7.904639 7.294556 8.184995 2.877306 4.521947 3.242432 5.256475 4.118613 1.776601 1.772611 0.000000 2.159693 2.689598 4.079292 7.351673 4.233545 5.028097 4.766050 2.692320 5.044658 6.238725 2.182013 1.093379 3.441209 6.299848 2.159738 3.898283 3.415957 4.709379 5.031727 6.083607 4.226730 5.251943 6.755450 6.679404 6.736584 0.000000 4.966378 2.707425 2.492347 8.042746 4.749676 5.833562 3.788074 4.148107 5.609311 4.632408 2.176273 3.435431 1.090683 6.949823 3.894036 2.160371 3.415628 5.414311 6.603698 6.458405 5.384223 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3.835178 1.793222 0.000000 5.422035 4.283188 3.189603 6.458765 3.003037 3.701787 2.158568 4.288591 4.551385 1.106620 5.548861 6.724712 5.883965 5.532520 7.957335 7.267559 8.204794 2.937213 4.573771 3.299922 5.276769 4.157450 1.776962 1.793774 0.000000 2.235092 2.706515 4.137159 7.438381 4.276939 5.094885 4.811948 2.733891 5.128794 6.303152 2.181448 1.091890 3.451007 6.368065 2.183019 3.923567 3.450226 4.738901 5.055234 6.144236 4.301097 5.400924 6.826884 6.681449 6.817846 0.000000 4.985223 2.668634 2.408222 8.195865 4.666029 5.824280 3.713122 4.076727 5.666439 4.533277 2.173480 3.446750 1.091917 7.049681 3.917234 2.184604 3.449349 5.307765 6.553238 6.442050 5.417745 5.069130 5.275331 4.129836 5.258810 4.344417 0.000000 4.735474 4.637008 5.882970 9.541132 6.635505 7.501501 6.867817 5.119963 7.318686 8.286656 3.431134 2.165538 3.921019 8.511465 1.095625 3.435838 2.179467 7.116967 7.524274 8.545224 6.409347 7.423107 8.881414 8.422741 8.870061 2.502099 5.012809 0.000000 6.509567 4.623255 4.834835 10.149173 6.900951 8.022579 6.156553 5.954255 7.712086 7.043110 3.433943 3.927344 2.167155 9.039425 3.435711 1.095662 2.180333 7.516126 8.610177 8.769744 7.213045 7.192355 7.760490 6.592506 7.744654 5.019207 2.509899 4.345884 0.000000 6.426774 5.357810 6.160402 10.732620 7.678315 8.704209 7.402602 6.356874 8.391304 8.596892 3.926422 3.449632 3.446307 9.660147 2.182411 2.183069 1.095206 8.243074 9.010691 9.639871 7.620448 8.163576 9.274211 8.404697 9.260224 4.354955 4.356155 2.516155 2.516791 0.000000 0.8363721 0.2524863 0.2273507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 189 189 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7423 LenP2D= 24695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -741.318101633005 -741.197936314338 0.120165318667 -741.550320629871 -0.352384315533 -741.610516579463 -0.060195949592 -741.637723752679 -0.027207173216 -741.643074337506 -0.005350584827 -741.643904302362 -0.000829964856 -741.643962064092 -0.000057761730 -741.643975585094 -0.000013521002 -741.644145012047 -0.000169426953 -741.644145348937 -0.000000336890 -741.644145363187 -0.000000014250 -741.644145550469 -0.000000187282 -741.644145571271 -0.000000020802 -741.644145572826 -0.000000001555 -741.644145573002 -0.000000000176 -741.644145572995 0.000000000007 -741.644145573010 -0.000000000015 -741.644145573 18 7.386273502268e+02 -3.953342905234e+03 1.359359223099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06352684e-01 1.47756345e+00 -1.68564249e-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 8 7 7 7 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 -0.006727740 -0.064122295 -0.051369126 -0.003105318 -0.011933203 -0.009136682 0.000732247 0.016591220 0.014822419 0.074654037 -0.035865828 0.021703750 -0.009759532 0.010118193 -0.003026890 0.013366800 -0.000648062 -0.011382126 -0.000433484 -0.010787694 -0.011783793 -0.000361528 0.061455275 0.049397750 -0.016268318 -0.000500980 0.005354227 0.000299581 0.012334639 0.010602354 0.017959573 0.004524716 -0.004732273 0.004541000 -0.007692528 -0.009304608 0.007043566 0.008755636 0.004257502 -0.066153644 0.029101289 -0.015775637 -0.004115825 -0.006965420 -0.004146680 -0.005611322 0.003795128 0.006224133 -0.010736531 -0.003441984 0.002371727 -0.000342910 -0.004248002 0.005843562 -0.001878217 0.002264168 0.003802843 -0.002070421 -0.001676190 0.000777711 0.005941680 0.003594006 0.000104971 0.003795386 -0.002498211 -0.003480637 0.003906122 -0.001111242 -0.000083367 -0.001646862 -0.002069790 -0.000650483 0.002329637 0.000889258 -0.003268244 -0.000102075 0.001935566 0.001859768 0.002734401 0.000607744 -0.000837383 -0.001148517 -0.002782278 -0.001952607 -0.001827738 0.001996460 0.002716346 -0.005014047 -0.001619592 0.001091474 0.074654037 0.017990424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.656143208262 -741.656206318380 -0.000063110118 -741.656206148924 0.000000169456 -741.656206580427 -0.000000431503 -741.656207203380 -0.000000622953 -741.656207301825 -0.000000098445 -741.656207302788 -0.000000000962 -741.656207302930 -0.000000000142 -741.656207302960 -0.000000000030 -741.656207302955 0.000000000005 -741.656207303 10 7.379702275180e+02 -3.931063559185e+03 1.348632669951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 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 -18.767680 -14.089530 -14.062166 -14.021554 -10.026495 -9.977522 -9.961773 -9.960149 -9.957238 -9.955699 -9.946030 -9.927833 -9.912223 -9.911231 -9.910001 -9.908731 -9.908200 -0.994545 -0.950700 -0.844650 -0.825236 -0.773933 -0.768075 -0.715867 -0.702083 -0.681897 -0.666693 -0.623477 -0.574769 -0.567467 -0.532500 -0.513870 -0.495645 -0.487445 -0.449494 -0.445407 -0.440025 -0.427070 -0.413204 -0.399078 -0.397933 -0.395180 -0.386677 -0.377175 -0.375880 -0.373943 -0.362526 -0.347819 -0.333396 -0.326397 -0.323697 -0.309414 -0.307181 -0.297539 -0.295763 -0.273169 -0.261053 -0.231374 -0.226224 -0.202834 -0.089849 -0.061611 -0.041353 -0.019604 -0.016976 -0.004650 0.045589 0.056189 0.064975 0.082205 0.091871 0.095895 0.101501 0.106377 0.113002 0.118265 0.130884 0.136333 0.142619 0.145639 0.151529 0.156576 0.163403 0.167386 0.169849 0.179557 0.192414 0.200972 0.203221 0.219537 0.225188 0.232968 0.238729 0.250967 0.262083 0.266650 0.275188 0.278847 0.282895 0.292375 0.301456 0.304269 0.319791 0.326281 0.332305 0.336557 0.348587 0.351828 0.359969 0.366394 0.372885 0.380346 0.387574 0.392392 0.396709 0.401318 0.406666 0.414394 0.422746 0.429754 0.436152 0.449767 0.465926 0.471105 0.481025 0.486576 0.493957 0.502290 0.513588 0.519976 0.556391 0.580494 0.582956 0.598874 0.608309 0.618418 0.620127 0.635244 0.642216 0.655991 0.684111 0.692330 0.724423 0.741459 0.768956 0.793254 0.826894 0.833065 0.865625 0.877691 0.898250 0.901595 0.913858 0.936459 0.960408 0.962142 0.974951 0.990386 0.997877 1.028184 1.049670 1.058531 1.070327 1.099033 1.124600 1.137845 1.174758 1.212050 1.218706 1.275290 1.294492 1.303722 1.313165 1.347966 1.378161 1.458097 1.468404 1.495239 1.728287 22.284514 22.375429 22.461978 22.496048 22.550365 22.554590 22.575329 22.616304 22.628299 22.634032 22.647808 22.678005 22.767195 31.473490 31.491184 31.495001 41.551247 29.116995 22.044540 22.046474 22.047959 15.955887 15.954206 15.956582 15.956883 15.949275 15.954913 15.958027 15.955525 15.955861 15.955775 15.954499 15.956105 15.954553 2.106588 2.441890 2.198833 1.819148 1.500887 1.695735 1.676815 1.524222 1.603899 1.658378 1.582424 1.531387 1.583099 1.636178 1.413592 1.166848 1.282468 1.180020 1.138198 1.342492 1.365963 1.528296 1.090818 1.576918 1.403006 1.545989 1.211236 1.332283 1.363069 1.386712 1.404026 1.551927 1.445699 1.252384 1.379413 1.948319 1.481356 1.442812 1.980284 1.474461 1.137868 2.319853 1.605260 1.854299 1.735943 1.397909 1.786766 1.733276 1.956153 1.928279 1.667190 1.154212 1.390054 1.479669 1.297360 1.711854 1.489550 1.117282 1.267204 1.155682 1.228542 1.587486 1.357578 1.622326 1.383806 1.257609 1.277166 1.457158 1.492262 1.909710 1.609242 1.365847 1.155165 1.449397 1.546524 1.313351 1.638433 1.511364 1.444874 1.388636 1.768117 1.474169 1.416184 1.413887 1.884682 1.522501 1.382374 1.589054 1.801197 1.528117 1.814154 1.954112 1.647803 1.665729 1.668564 1.934935 1.973828 1.594957 1.822898 1.715174 1.918624 2.164353 2.400600 2.154930 2.149879 1.951716 1.740390 2.015346 2.162490 2.513265 2.174275 2.232958 1.923126 2.005265 2.240655 2.051940 2.270486 2.160736 2.136993 3.100637 2.062136 2.144530 2.134275 2.170792 1.996578 2.699720 2.299069 2.325156 2.711870 3.600610 2.972386 2.951179 2.838368 2.949251 2.933670 3.114156 2.969640 2.858298 2.948700 2.919301 2.879818 3.017115 2.876440 2.691176 2.910275 2.565994 2.748518 2.842040 2.705782 2.875444 2.762957 2.610310 3.060233 3.186139 2.988582 2.864834 2.857598 3.031037 3.685570 3.993661 3.444697 5.139121 57.410440 57.416378 57.409147 57.415542 57.409097 57.406224 57.403179 57.391232 57.391106 57.384638 57.381265 57.396575 57.381451 80.064800 80.067854 80.065069 105.842107 7.379702275180D+02 PT2234.300S 2018-03-26T08:59:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N N C C C C C C C C C C C C C H H H H H H H H H H H 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85914 0.97528 0.86036 1.27777 1.03628 1.06039 0.43008 0.27333 0.32207 1.15928 0.83087 0.83133 0.75211 1.00604 0.99323 1.04753 0.17261 0.21961 0.26648 1.16007 0.82989 0.91316 0.82013 0.99531 0.86077 0.96312 0.09081 0.14713 0.24877 1.16045 0.82962 0.95463 0.74948 1.00409 0.87207 0.83046 0.17745 0.20908 0.22229 1.17424 0.81399 0.71977 0.66317 0.87929 0.87362 0.91017 0.07645 0.08831 0.16242 1.17430 0.81423 0.72557 0.65452 0.87277 0.89521 0.88421 0.12483 0.14614 0.11258 1.17442 0.81404 0.77156 0.36558 0.86197 0.86265 0.81976 -0.00603 0.03284 0.10806 1.17451 0.81401 0.78552 0.26933 0.86279 0.83587 0.79128 0.10224 0.08835 0.13899 1.17421 0.81422 0.72524 0.65910 0.87008 0.91908 0.90964 0.09831 0.13864 0.11164 1.17416 0.81434 0.72429 0.71818 0.92356 0.89244 0.92915 0.21477 0.16951 0.21350 1.17438 0.81411 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-0.420184 -0.773908 0.420195 -0.351189 -0.390045 -0.156787 -0.220932 -0.202404 -0.247850 0.288633 0.262642 0.232864 0.278882 0.253393 0.239393 0.258573 0.242073 0.299564 0.279372 0.228487 0.227729 0.230110 0.00000 -5.54491537e-01 1.71690882e+00 -6.98452140e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4094 4.3639 -0.0178 4.5859 -112.5707 -99.7091 -102.5333 20.8648 -9.6873 1.2596 -7.6330 5.2286 2.4044 20.8648 -9.6873 1.2596 -210.7096 18.0737 3.8390 -26.0272 68.4574 -30.6093 -8.7059 15.6961 -7.1579 3.5399 -5648.3125 -1174.3473 -631.5171 528.7491 -333.4063 110.4598 -16.5275 -11.8103 -52.5596 -1141.0008 -944.2449 -302.3147 122.8772 -24.4070 14.9815 0 -741.6562073 5.69E-9 5.055E-5 -5.6749441,3.8873304,1.7876137,15.5124403,-7.2022468,0.9364839 C01 [X(C13H13N3O1)] -0.5544915 1.7169088 -0.0069845 @ -0.000007285 -0.000010316 -0.000077371 -0.000083488 0.000020127 -0.000001600 0.000049604 -0.000038849 0.000021105 0.000230721 -0.000092899 0.000045899 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AuxInfo=1/0/N:10,17,15,16,9,12,13,6,14,7,11,5,8,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,9.2,10.3,11.3,13.3,14.1,15.2,17.1/rA:30O1NN2N1CCC3C3CCC3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s3s5;s1s2s5;s6;s7;s2;s11;s11;s4s9;s12;s13;s15s16;s5;s6;s6;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000276413 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:10,17,15,16,9,12,13,6,14,7,11,5,8,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,9.2,10.3,11.3,13.3,14.1,15.2,17.1/rA:30O1NN2N1CCC3C3CCC3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s3s5;s1s2s5;s6;s7;s2;s11;s11;s4s9;s12;s13;s15s16;s5;s6;s6;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30460.inp" -scrdir="/scratch/" chk=000276413-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276413 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000374 0.000084 0.065124 0.024745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.073507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.8044382832 196 460 196 60 60 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 30 30 30 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 0 214.15859999999992 AuxInfo=1/0/N:10,17,15,16,9,12,13,6,14,7,11,5,8,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,9.2,10.3,11.3,13.3,14.1,15.2,17.1/rA:30O1NN2N1CCC3C3CCC3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s3s5;s1s2s5;s6;s7;s2;s11;s11;s4s9;s12;s13;s15s16;s5;s6;s6;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398724 0.000000 3.587972 1.440697 0.000000 5.818704 6.362790 6.351704 0.000000 2.512845 2.348763 2.369157 5.006627 0.000000 3.111697 3.543485 3.570036 3.547068 1.551078 0.000000 3.612060 2.230824 1.321779 5.602700 1.518333 2.610899 0.000000 1.260933 1.410239 2.368056 5.620978 1.543244 2.574831 2.377197 0.000000 3.562220 3.707548 3.753710 2.665077 2.581336 1.554564 3.139407 3.074265 0.000000 5.047891 3.670912 2.459960 5.877471 2.685388 3.329625 1.498363 3.845071 3.842624 0.000000 3.093829 1.431467 2.464295 7.401418 3.763318 4.878183 3.562852 2.570129 4.821196 4.904711 0.000000 2.977322 2.475285 3.773577 7.841416 4.521365 5.485379 4.705223 3.051172 5.412241 6.137862 1.420297 0.000000 4.490511 2.458567 2.804181 8.263160 4.740835 5.888487 4.108877 3.813021 5.713428 5.183126 1.419163 2.463516 0.000000 4.756456 5.172382 5.180707 1.193080 3.885112 2.509227 4.473701 4.464328 1.472044 4.895700 6.235718 6.729481 7.109220 0.000000 4.328989 3.756636 4.905602 9.035767 5.912643 6.870162 5.970473 4.460368 6.683642 7.343871 2.441902 1.411369 2.825410 7.955306 0.000000 5.471689 3.746913 4.213776 9.400273 6.080645 7.192935 5.517513 5.008034 6.927422 6.574676 2.443959 2.831694 1.409730 8.275719 2.440036 0.000000 5.417909 4.262610 5.094788 9.759028 6.584956 7.626786 6.320795 5.280240 7.359069 7.543138 2.831216 2.458394 2.454394 8.662228 1.413493 1.414439 0.000000 2.883332 3.042486 3.061478 5.698804 1.109027 2.160067 2.162600 2.164372 3.515047 3.032794 4.393207 5.063109 5.379822 4.663730 6.445483 6.694820 7.160927 0.000000 2.895596 4.055495 4.383559 3.671549 2.164993 1.104333 3.523437 2.813740 2.182528 4.340695 5.298183 5.647559 6.467323 2.800850 7.032145 7.699699 7.954618 2.442530 0.000000 4.143990 4.368654 4.089067 3.549336 2.183821 1.105173 2.903534 3.521129 2.194010 3.107065 5.760144 6.485518 6.653395 2.718756 7.871126 8.008385 8.553411 2.482981 1.782772 0.000000 2.986121 3.384073 3.810687 3.200179 2.863529 2.192835 3.530091 2.758656 1.106524 4.530494 4.272039 4.642185 5.268076 2.105997 5.856940 6.359983 6.622956 3.837377 2.490919 3.104461 0.000000 4.119086 3.572159 3.274561 3.195368 2.794496 2.203920 2.766971 3.353279 1.107509 3.267379 4.641310 5.463835 5.285842 2.104660 6.667702 6.524033 7.138744 3.815265 3.104204 2.600209 1.779966 0.000000 5.412673 4.295101 3.201078 5.074458 3.014701 3.111585 2.163046 4.293274 3.422386 1.106864 5.561608 6.735860 5.898954 4.212216 7.969436 7.282542 8.218552 3.477506 4.170587 2.665511 4.297375 2.801547 0.000000 5.741368 3.975730 2.570198 6.634377 3.577311 4.314547 2.146235 4.489783 4.598482 1.101773 4.991620 6.338816 4.959707 5.661256 7.411356 6.284578 7.401472 3.976826 5.350573 4.157951 5.200267 3.835178 1.793222 0.000000 5.422036 4.283188 3.189604 6.458766 3.003038 3.701787 2.158569 4.288592 4.551386 1.106621 5.548862 6.724713 5.883966 5.532521 7.957335 7.267559 8.204794 2.937213 4.573771 3.299921 5.276769 4.157451 1.776962 1.793775 0.000000 2.235092 2.706515 4.137159 7.438382 4.276938 5.094884 4.811949 2.733891 5.128794 6.303152 2.181448 1.091891 3.451007 6.368066 2.183020 3.923568 3.450227 4.738901 5.055234 6.144236 4.301097 5.400923 6.826884 6.681449 6.817847 0.000000 4.985223 2.668634 2.408222 8.195865 4.666028 5.824280 3.713122 4.076727 5.666439 4.533277 2.173480 3.446749 1.091917 7.049681 3.917234 2.184604 3.449349 5.307765 6.553237 6.442049 5.417744 5.069130 5.275331 4.129835 5.258810 4.344417 0.000000 4.735474 4.637008 5.882970 9.541133 6.635505 7.501501 6.867817 5.119964 7.318687 8.286656 3.431134 2.165538 3.921019 8.511465 1.095625 3.435838 2.179467 7.116967 7.524274 8.545224 6.409347 7.423107 8.881414 8.422741 8.870062 2.502100 5.012809 0.000000 6.509567 4.623255 4.834835 10.149173 6.900950 8.022579 6.156552 5.954255 7.712086 7.043110 3.433943 3.927344 2.167154 9.039426 3.435711 1.095662 2.180332 7.516126 8.610176 8.769744 7.213045 7.192355 7.760490 6.592506 7.744655 5.019207 2.509899 4.345884 0.000000 6.426774 5.357810 6.160401 10.732620 7.678315 8.704208 7.402601 6.356874 8.391304 8.596891 3.926422 3.449632 3.446307 9.660147 2.182411 2.183069 1.095206 8.243074 9.010690 9.639870 7.620448 8.163575 9.274211 8.404697 9.260224 4.354955 4.356155 2.516154 2.516791 0.000000 C13H13N3O 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 0 214.15859999999992 AuxInfo=1/0/N:10,17,15,16,9,12,13,6,14,7,11,5,8,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,9.2,10.3,11.3,13.3,14.1,15.2,17.1/rA:30O1NN2N1CCC3C3CCC3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s3s5;s1s2s5;s6;s7;s2;s11;s11;s4s9;s12;s13;s15s16;s5;s6;s6;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8363720 0.2524863 0.2273507 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7423 LenP2D= 24695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -741.335000399211 -741.139815518277 0.195184880933 -741.557019356420 -0.417203838143 -741.627110799237 -0.070091442817 -741.647397509762 -0.020286710525 -741.654776743256 -0.007379233494 -741.655994651471 -0.001217908215 -741.656086385336 -0.000091733865 -741.656103312273 -0.000016926937 -741.656105043787 -0.000001731514 -741.656166657534 -0.000061613747 -741.656166592401 0.000000065133 -741.656166917431 -0.000000325030 -741.656167035375 -0.000000117944 -741.656167052011 -0.000000016636 -741.656167053092 -0.000000001081 -741.656167053123 -0.000000000031 -741.656167053165 -0.000000000042 -741.656167053190 -0.000000000025 -741.656167053 19 7.379704233384e+02 -3.931063865233e+03 1.348632836558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 4.22D+02 1.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.73D+02 3.24D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 7.13D-01 8.83D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 5.86D-04 2.37D-03. 65 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 8.57D-08 4.61D-05. 11 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 9.76D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.38D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.734 -13.247 146.264 -19.010 -16.780 108.903 393.121 -15.985 290.323 -50.875 -61.871 202.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1821.600S 2018-03-26T09:07:32.000+02:00 -18.76767 -14.08952 -14.06215 -14.02156 -10.02649 -9.97751 -9.96177 -9.96015 -9.95724 -9.95569 -9.94603 -9.92783 -9.91222 -9.91123 -9.91000 -9.90873 -9.90820 -0.99454 -0.95069 -0.84465 -0.82523 -0.77393 -0.76808 -0.71586 -0.70208 -0.68190 -0.66669 -0.62348 -0.57477 -0.56747 -0.53250 -0.51387 -0.49565 -0.48744 -0.44949 -0.44541 -0.44002 -0.42707 -0.41320 -0.39908 -0.39793 -0.39518 -0.38668 -0.37718 -0.37588 -0.37394 -0.36252 -0.34782 -0.33339 -0.32640 -0.32369 -0.30941 -0.30718 -0.29754 -0.29576 -0.27316 -0.26105 -0.23137 -0.22622 -0.20283 -0.08984 -0.06161 -0.04135 -0.01961 -0.01698 -0.00465 0.04559 0.05618 0.06498 0.08222 0.09187 0.09591 0.10150 0.10637 0.11300 0.11827 0.13088 0.13633 0.14262 0.14563 0.15153 0.15657 0.16338 0.16738 0.16985 0.17955 0.19242 0.20096 0.20324 0.21954 0.22520 0.23298 0.23873 0.25097 0.26207 0.26666 0.27519 0.27885 0.28288 0.29237 0.30144 0.30430 0.31978 0.32628 0.33229 0.33654 0.34860 0.35182 0.35997 0.36639 0.37288 0.38035 0.38756 0.39241 0.39672 0.40133 0.40669 0.41440 0.42274 0.42975 0.43615 0.44977 0.46594 0.47113 0.48103 0.48656 0.49395 0.50230 0.51359 0.51997 0.55641 0.58049 0.58296 0.59887 0.60833 0.61842 0.62013 0.63524 0.64224 0.65598 0.68412 0.69232 0.72443 0.74145 0.76896 0.79323 0.82690 0.83308 0.86563 0.87769 0.89825 0.90160 0.91385 0.93646 0.96039 0.96215 0.97495 0.99040 0.99787 1.02816 1.04966 1.05851 1.07031 1.09904 1.12460 1.13785 1.17477 1.21204 1.21870 1.27528 1.29449 1.30374 1.31318 1.34798 1.37817 1.45810 1.46844 1.49525 1.72830 22.28451 22.37543 22.46199 22.49605 22.55036 22.55459 22.57532 22.61631 22.62830 22.63404 22.64781 22.67800 22.76719 31.47349 31.49119 31.49501 41.55126 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 O N N N 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 -0.227223 -0.279059 -0.029201 -0.009597 -0.361236 -0.404579 0.195322 0.137043 -0.420240 -0.774067 0.420303 -0.351244 -0.390129 -0.156813 -0.220902 -0.202445 -0.247829 0.288575 0.262664 0.232919 0.278935 0.253401 0.239421 0.258592 0.242086 0.299605 0.279383 0.228481 0.227731 0.230102 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 O N N N C C C C C C C C C C C C C -0.227223 -0.279059 -0.029201 -0.009597 -0.072661 0.091004 0.195322 0.137043 0.112096 -0.033968 0.420303 -0.051639 -0.110746 -0.156813 0.007579 0.025286 -0.017727 0.00000 5.32512577e-01 1.69281789e+00 3.26147676e-01 2.28734417e+02 -1.32473296e+01 1.46263742e+02 -1.90098959e+01 -1.67798055e+01 1.08902823e+02 -11.6487 -4.8968 -1.4425 0.0004 0.0008 0.0009 27.3362 36.4014 53.9680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2025 36.3698 53.9555 81.3172 94.9199 131.2162 139.6358 151.0852 161.8317 213.2081 234.7509 280.6652 328.1557 355.4753 361.3000 376.4680 388.9358 409.3228 491.7584 511.0716 559.2167 570.3961 613.9941 619.2180 651.6797 700.9346 715.9942 749.4877 770.7108 790.3225 828.2774 856.7963 904.2747 933.6173 947.0070 984.8320 986.4198 988.5667 988.9561 1000.2741 1018.5088 1029.9221 1036.2471 1056.0122 1088.4456 1098.8338 1151.3077 1165.1502 1173.1040 1189.2761 1200.8263 1207.3081 1283.4808 1292.7191 1311.8139 1325.1392 1354.6414 1370.3130 1383.1844 1403.5650 1447.5020 1450.5787 1452.6160 1457.8307 1464.3185 1486.3821 1572.5332 1593.8151 1611.3522 1629.9601 2202.3931 2976.2910 2989.2325 2991.6230 3018.2352 3044.6599 3049.5060 3083.1318 3108.6802 3131.1733 3142.7307 3162.7432 3187.7990 3190.3716 6.9389 4.7524 5.2118 2.6660 4.5294 4.8634 4.2188 1.1154 6.2222 2.3040 4.5086 4.7884 4.6755 5.5777 4.5290 3.5794 7.4948 2.9627 7.3046 3.3432 5.4203 4.4351 6.4308 4.5147 6.1593 2.0992 3.8693 2.0085 1.6273 3.9611 2.9085 1.2431 3.6591 1.4150 3.9466 4.2567 2.4684 1.6438 1.8816 1.3009 1.8269 2.0164 3.7107 1.9354 2.4311 1.9617 2.2231 1.2836 1.0547 1.1551 1.6992 1.5565 1.5944 1.3380 2.1036 1.3550 1.5764 2.3208 9.0006 1.5081 2.2690 1.0855 1.1361 1.0618 1.0943 2.4742 5.6555 6.6810 5.9865 11.5094 12.4378 1.0386 1.0634 1.0758 1.0619 1.1001 1.0968 1.1043 1.0980 1.0854 1.0909 1.0974 1.0940 1.0963 0.0030 0.0037 0.0089 0.0104 0.0240 0.0493 0.0485 0.0150 0.0960 0.0617 0.1464 0.2222 0.2966 0.4153 0.3483 0.2989 0.6680 0.2925 1.0408 0.5145 0.9987 0.8502 1.4284 1.0199 1.5412 0.6077 1.1687 0.6647 0.5695 1.4577 1.1756 0.5377 1.7629 0.7267 2.0853 2.4325 1.4151 0.9465 1.0842 0.7669 1.1166 1.2602 2.3477 1.2716 1.6969 1.3955 1.7362 1.0267 0.8551 0.9626 1.4436 1.3367 1.5475 1.3173 2.1329 1.4019 1.7044 2.5676 10.1457 1.7505 2.8011 1.3458 1.4124 1.3296 1.3825 3.2207 8.2399 9.9992 9.1581 18.0160 35.5455 5.4207 5.5983 5.6728 5.6995 6.0083 6.0093 6.1848 6.2521 6.2700 6.3484 6.4678 6.5500 6.5742 0.4361 1.1593 3.9968 3.5136 2.9445 6.0392 1.8437 0.9027 2.7599 2.8555 1.1144 2.7826 6.0619 0.4324 0.5548 0.7732 1.2329 0.0119 3.9776 12.1871 9.2919 13.0948 0.0848 3.0949 8.0917 39.5858 21.8012 0.5260 77.0202 7.2474 0.9525 0.0407 13.6890 11.7057 1.5965 0.9459 1.4593 2.5952 4.3975 2.2087 4.2431 8.0607 30.4762 2.0534 5.7658 38.7961 7.4191 8.6633 0.0201 2.7412 1.8253 18.0333 35.5479 4.1708 105.9628 0.4100 16.3958 18.0522 0.3390 27.6274 6.3389 8.9178 25.5047 15.5854 17.9550 141.0219 5.1651 4.0639 62.0255 211.0689 13.0843 20.5063 2.3242 3.7614 25.1169 0.5936 14.3507 10.7833 7.9456 0.1778 22.0778 29.7687 1.9917 7.6591 8 7 7 7 6 6 6 6 6 6 6 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