Gaussian 09 GINC-KIMIK2133 CBGUSER 000035519 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0803 0 1 AuxInfo=1/0/N:7,9,5,6,8,4,1,2,3/CRV:5.3,9.2/rA:21NNN2NCCCC3CHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s5;s2s3s4;s6;s5;s6;s1;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29692.inp" -scrdir="/scratch/" chk=000035519.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 5 6 12 5 8 13 6 8 8 20 21 7 10 9 11 14 15 16 17 18 19 1.475 1.4775 1.0204 1.4528 1.3805 1.0149 1.4835 1.3039 1.372 1.0142 1.0142 1.5286 1.0972 1.528 1.0978 1.096 1.0963 1.0957 1.0961 1.0958 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 8 6 8 8 20 1 1 1 2 2 7 1 1 1 3 3 9 5 5 5 14 14 15 2 2 3 6 6 6 17 17 18 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 6 12 12 8 13 13 8 20 21 21 2 7 10 7 10 10 3 9 11 9 11 11 14 15 16 15 16 16 3 4 4 17 18 19 18 19 19 107.1713 108.8466 108.4129 118.875 119.7317 121.3731 115.8315 121.1492 121.4649 117.3858 116.8661 108.6645 107.2939 108.7977 107.2852 107.5702 116.946 108.4947 108.5548 107.236 107.7797 107.4657 110.7638 111.4428 111.2008 107.4154 107.6295 108.2194 124.8497 113.0085 122.1347 111.399 110.5836 111.2481 107.3647 108.2987 107.786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 12 12 12 5 5 5 12 12 12 8 8 8 13 13 13 5 5 13 13 8 8 8 6 6 20 20 21 21 1 1 1 2 2 2 10 10 10 1 1 1 3 3 3 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 2 7 10 2 7 10 3 9 11 3 9 11 1 7 10 1 7 10 3 4 3 4 1 9 11 2 4 2 3 2 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 42.0524 165.5834 -78.3836 -74.9997 48.5313 164.5643 -50.3747 -171.7427 71.7631 66.9619 -54.406 -170.9003 -17.3804 -140.8431 103.0602 164.2328 40.7701 -75.3266 -4.2831 174.7675 174.0761 -6.8732 32.8052 154.8302 -89.7343 -3.2355 177.7964 -179.5679 -0.488 0.5771 179.6571 174.9685 -65.5066 55.3332 -56.7995 62.7253 -176.4348 59.1138 178.6387 -60.5215 64.3759 -176.3113 -56.5675 -62.786 56.5269 176.2706 -178.4302 -59.1173 60.6264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3015 LenP2D= 10899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.92D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00378 0.00390 0.00461 0.00889 0.01613 0.01967 0.02253 0.02442 0.02730 0.04242 0.04592 0.05260 0.05344 0.05594 0.05629 0.05721 0.05778 0.07069 0.07853 0.09420 0.12949 0.13573 0.15502 0.15861 0.15992 0.16001 0.16004 0.16016 0.16054 0.16406 0.17477 0.19127 0.19961 0.22095 0.25487 0.27309 0.29541 0.30870 0.32552 0.33474 0.33990 0.34059 0.34108 0.34142 0.34158 0.34199 0.34238 0.34348 0.36292 0.44227 0.45283 0.45339 0.46558 0.47561 0.57368 0.63142 RFO step: Lambda=-2.94504476D-08. 1 2 0.00041233 0.00000025 0.00001526 0.00001526 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.77124 2.82495 1.95108 2.83676 2.66344 1.93259 2.82443 2.49006 2.65348 1.92603 1.92629 2.89785 2.10142 2.89868 2.09945 2.08938 2.08879 2.08429 2.09094 2.08298 2.08607 1.95971 1.93774 1.92940 2.06475 2.04952 2.05592 2.03209 1.99970 2.08698 2.05442 1.92047 1.94817 1.86632 1.92105 1.89917 1.90729 1.99395 1.91582 1.85994 1.89812 1.89206 1.90193 1.93842 1.92714 1.91458 1.88611 1.89332 1.90349 2.20019 1.99393 2.08904 1.92464 1.91024 1.93291 1.87648 1.90714 1.91153 0.89791 3.03608 -1.16200 -1.27192 0.86625 2.95135 -0.89288 -3.03002 1.19608 1.28157 -0.85557 -2.91267 -0.53351 -2.68761 1.50599 3.11102 0.95693 -1.13266 0.12621 -3.02309 2.76301 -0.38629 0.46100 2.60777 -1.60982 -0.08317 3.06651 -3.11725 0.01717 -0.53536 2.59906 3.13624 -1.05492 1.04341 -1.00911 1.08292 -3.10194 1.07554 -3.11562 -1.01729 1.09978 -3.12256 -1.01338 -1.09325 0.96760 3.07677 3.13058 -1.09176 1.01742 -0.00001 0.00000 0.00000 0.00002 -0.00006 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 -0.00001 0.00006 -0.00010 -0.00001 0.00001 0.00003 0.00008 0.00002 0.00006 0.00001 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00008 0.00003 -0.00003 -0.00039 0.00002 0.00005 0.00003 0.00009 -0.00022 0.00001 0.00007 0.00001 -0.00005 0.00003 -0.00007 -0.00003 0.00007 0.00010 -0.00005 -0.00003 -0.00007 0.00002 0.00001 0.00007 -0.00003 -0.00006 -0.00001 -0.00002 0.00010 -0.00008 0.00002 0.00000 0.00005 0.00000 -0.00003 -0.00005 -0.00005 -0.00006 -0.00009 -0.00020 -0.00021 -0.00024 0.00010 0.00013 0.00011 0.00027 0.00031 0.00029 -0.00015 -0.00021 -0.00012 0.00105 0.00099 0.00108 0.00042 0.00035 -0.00092 -0.00099 0.00012 0.00015 0.00003 -0.00040 -0.00033 -0.00049 -0.00055 -0.00112 -0.00118 -0.00012 -0.00015 -0.00010 -0.00010 -0.00012 -0.00008 -0.00013 -0.00016 -0.00012 0.00005 0.00007 0.00004 0.00008 0.00009 0.00006 0.00017 0.00019 0.00016 -0.00001 0.00005 0.00000 0.00004 -0.00005 0.00004 -0.00004 0.00002 -0.00005 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00003 -0.00008 -0.00010 -0.00008 0.00002 -0.00005 0.00005 0.00020 -0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00005 0.00006 -0.00006 -0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00019 0.00020 0.00024 0.00020 0.00021 0.00026 0.00016 0.00020 0.00025 0.00013 0.00016 0.00022 -0.00044 -0.00045 -0.00051 0.00012 0.00010 0.00004 0.00032 0.00051 -0.00024 -0.00005 -0.00027 -0.00033 -0.00032 0.00004 -0.00016 -0.00038 -0.00021 0.00003 0.00020 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 0.00012 0.00012 0.00010 0.00010 0.00011 0.00009 0.00006 0.00006 0.00004 -0.00006 -0.00004 -0.00002 0.00011 -0.00015 0.00002 -0.00004 0.00004 0.00003 0.00002 0.00001 0.00000 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00007 0.00006 -0.00013 -0.00057 -0.00013 0.00007 -0.00008 0.00008 -0.00009 0.00001 0.00008 -0.00004 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00009 -0.00007 0.00003 -0.00008 0.00002 0.00001 0.00004 -0.00002 -0.00006 0.00001 0.00001 0.00010 -0.00011 0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00004 0.00014 0.00014 0.00015 0.00000 0.00000 0.00001 0.00026 0.00033 0.00037 0.00040 0.00047 0.00051 -0.00058 -0.00066 -0.00062 0.00116 0.00108 0.00112 0.00074 0.00086 -0.00114 -0.00102 -0.00015 -0.00018 -0.00029 -0.00035 -0.00048 -0.00088 -0.00077 -0.00108 -0.00097 -0.00019 -0.00019 -0.00015 -0.00015 -0.00016 -0.00011 -0.00018 -0.00019 -0.00014 0.00016 0.00019 0.00013 0.00018 0.00020 0.00015 0.00023 0.00025 0.00020 2.77119 2.82491 1.95106 2.83687 2.66330 1.93261 2.82439 2.49010 2.65351 1.92605 1.92630 2.89784 2.10145 2.89872 2.09945 2.08940 2.08879 2.08430 2.09094 2.08297 2.08609 1.95972 1.93781 1.92946 2.06461 2.04895 2.05579 2.03216 1.99963 2.08706 2.05432 1.92048 1.94825 1.86628 1.92100 1.89918 1.90728 1.99397 1.91583 1.86003 1.89805 1.89208 1.90185 1.93844 1.92715 1.91462 1.88609 1.89326 1.90350 2.20020 1.99402 2.08893 1.92467 1.91022 1.93293 1.87649 1.90714 1.91149 0.89805 3.03622 -1.16185 -1.27192 0.86625 2.95136 -0.89262 -3.02969 1.19644 1.28197 -0.85510 -2.91216 -0.53410 -2.68827 1.50537 3.11218 0.95801 -1.13153 0.12694 -3.02223 2.76187 -0.38731 0.46085 2.60759 -1.61012 -0.08352 3.06603 -3.11814 0.01640 -0.53644 2.59810 3.13605 -1.05511 1.04326 -1.00926 1.08276 -3.10205 1.07536 -3.11581 -1.01743 1.09995 -3.12237 -1.01325 -1.09307 0.96780 3.07692 3.13081 -1.09150 1.01762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.002625 0.000412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.426021e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 5 6 12 5 8 13 6 8 8 20 21 7 10 9 11 14 15 16 17 18 19 1.4665 1.4949 1.0325 1.5011 1.4094 1.0227 1.4946 1.3177 1.4042 1.0192 1.0193 1.5335 1.112 1.5339 1.111 1.1057 1.1053 1.103 1.1065 1.1023 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 6 5 5 8 6 8 8 20 1 1 1 2 2 7 1 1 1 3 3 9 5 5 5 14 14 15 2 2 3 6 6 6 17 17 18 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 6 12 12 8 13 13 8 20 21 21 2 7 10 7 10 10 3 9 11 9 11 11 14 15 16 15 16 16 3 4 4 17 18 19 18 19 19 112.2832 111.0243 110.5464 118.3013 117.4289 117.7955 116.4301 114.5746 119.5749 117.7094 110.0348 111.6218 106.932 110.0679 108.8143 109.2796 114.245 109.7683 106.5669 108.7543 108.4068 108.9726 111.0631 110.4167 109.6976 108.0662 108.4794 109.0618 126.0616 114.2435 119.6934 110.2738 109.4485 110.7479 107.5143 109.271 109.5227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 12 12 12 5 5 5 12 12 12 8 8 8 13 13 13 5 5 13 13 8 8 8 6 6 20 20 21 21 1 1 1 2 2 2 10 10 10 1 1 1 3 3 3 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 2 7 10 2 7 10 3 9 11 3 9 11 1 7 10 1 7 10 3 4 3 4 1 9 11 2 4 2 3 2 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 51.4463 173.9545 -66.5779 -72.8757 49.6325 169.1001 -51.158 -173.6072 68.5301 73.4284 -49.0208 -166.8834 -30.5681 -153.9886 86.287 178.2484 54.8279 -64.8964 7.231 -173.2103 158.3087 -22.1326 26.4135 149.4141 -92.2361 -4.7653 175.698 -178.6054 0.9839 -30.6739 148.9153 179.6933 -60.4422 59.7829 -57.8175 62.047 -177.728 61.6239 -178.5116 -58.2866 63.0129 -178.9095 -58.0626 -62.6383 55.4393 176.2862 179.3693 -62.5531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0803 AuxInfo=1/0/N:7,9,5,6,8,4,1,2,3/CRV:5.3,9.2/rA:21NNN2NCCCC3CHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s5;s2s3s4;s6;s5;s6;s1;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494625 0.000000 2.523953 2.379746 0.000000 4.159624 2.295373 2.342195 0.000000 1.475026 1.452805 2.835698 3.642609 0.000000 1.477521 2.747524 1.483494 3.662811 2.376048 0.000000 2.440409 2.424579 4.168872 4.607244 1.528635 3.716503 0.000000 2.813993 1.380475 1.303945 1.372006 2.439943 2.363632 3.618137 0.000000 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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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15952 0.83070 0.85469 0.77467 0.91151 1.12236 0.98594 0.08530 0.39280 0.12006 1.15902 0.83131 0.81620 0.67096 0.95933 0.96428 1.23366 0.14477 0.12077 0.50293 1.15967 0.83047 0.87234 0.71308 0.99603 0.96755 0.99131 0.13232 0.11328 0.30044 1.15902 0.83142 0.81638 0.71634 0.97614 0.96959 1.22694 0.17508 0.21448 0.55943 1.17434 0.81417 0.73854 0.51433 0.84572 0.78695 0.95251 0.03568 0.04879 0.19587 1.17437 0.81412 0.73867 0.55492 0.86052 0.77969 0.93872 0.04374 0.08853 0.24141 1.17422 0.81425 0.72735 0.68070 0.89449 0.92305 0.90960 0.18242 0.22046 0.19872 1.17438 0.81455 0.78250 0.12656 0.90407 0.84019 0.81577 0.12410 0.05768 0.16988 1.17423 0.81424 0.72916 0.66530 0.88257 0.92908 0.91085 0.16760 0.22712 0.21642 0.52462 0.23772 0.52238 0.24585 0.51162 0.23516 0.49954 0.21899 0.51531 0.28048 0.51254 0.26486 0.51081 0.24251 0.51387 0.27562 0.51232 0.25459 0.51387 0.27120 0.48935 0.18245 0.49887 0.21030 4.0626 -1.0838 -0.3977 4.2234 -50.6461 -51.8961 -55.6336 -4.8618 0.3477 -0.0948 2.0792 0.8292 -2.9083 -4.8618 0.3477 -0.0948 18.5252 -49.9139 3.0028 16.2936 -7.7067 4.6024 -2.0551 3.2023 -7.1943 1.0827 -798.1612 -627.1956 -108.9986 -31.2677 1.1103 -17.6349 22.3432 0.1301 -0.8808 -246.5307 -161.3834 -149.9558 2.9050 -0.5035 0.8914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0803 AuxInfo=1/0/N:7,9,5,6,8,4,1,2,3/CRV:5.3,9.2/rA:21NNN2NCCCC3CHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s5;s2s3s4;s6;s5;s6;s1;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431536 0.000000 2.510698 2.430898 0.000000 4.153050 2.362931 2.353935 0.000000 1.466479 1.501149 2.911983 3.744930 0.000000 1.494899 2.821517 1.494622 3.702633 2.459230 0.000000 2.481810 2.486919 4.316319 4.825195 1.533475 3.823503 0.000000 2.762662 1.409433 1.317681 1.404161 2.499231 2.392360 3.754127 0.000000 2.477644 4.202457 2.461910 4.773318 3.797634 1.533916 4.948371 3.616599 0.000000 2.082554 2.136998 3.289339 4.164355 1.112023 2.726089 2.171226 2.978183 4.142563 0.000000 2.101453 3.255805 2.125280 4.158885 2.742943 1.110981 4.167848 2.918025 2.166858 2.538523 0.000000 1.032465 2.765022 2.854157 4.348393 2.074354 2.093822 2.636416 3.064258 2.614129 2.956826 2.966534 0.000000 3.368381 1.022682 3.290912 2.525404 2.171105 3.791666 2.763063 2.092051 5.209196 2.560114 4.088223 3.701907 0.000000 3.441394 2.735979 4.929664 4.988931 2.189228 4.639864 1.105653 4.134039 5.896531 2.533333 4.870955 3.670845 2.587289 0.000000 2.754480 2.759899 4.480003 4.885568 2.180808 4.112314 1.105342 3.908522 5.039783 3.094465 4.702017 2.475062 3.092999 1.789482 0.000000 2.737314 3.442455 4.959583 5.788475 2.169846 4.159233 1.102960 4.611044 5.127490 2.489569 4.372398 2.944769 3.779520 1.792221 1.798505 0.000000 2.757119 4.335961 2.734906 4.799032 4.081611 2.180230 5.045919 3.749063 1.106477 4.674941 3.090883 2.461660 5.350698 6.029092 4.892194 5.305822 0.000000 3.431414 4.815340 2.661902 4.923553 4.612279 2.166521 5.891289 3.963202 1.102266 4.834966 2.508916 3.647580 5.777901 6.773860 6.024938 6.121691 1.781393 0.000000 2.723236 4.855127 3.430893 5.747245 4.126779 2.184312 5.114078 4.499026 1.103903 4.357706 2.501214 2.900405 5.851024 6.118934 5.269784 5.053331 1.802535 1.801901 0.000000 4.708108 3.268771 2.490355 1.019213 4.538624 3.973663 5.714733 2.049590 4.811395 4.918559 4.420255 4.878275 3.529343 5.958316 5.745696 6.632250 4.819271 4.746364 5.858015 0.000000 4.661348 2.580294 3.223024 1.019347 4.070714 4.474382 4.875678 2.103243 5.553326 4.593809 4.996586 4.731067 2.449640 4.892631 4.813046 5.923334 5.456330 5.802527 6.504043 1.744719 0.000000 1.7730921 1.6956933 0.9157694 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3013 LenP2D= 10830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.55D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -415.935093050637 -415.956637458771 -0.021544408134 -416.111636611063 -0.154999152291 -415.635056039239 0.476580571823 -416.123145396236 -0.488089356997 -416.175039347048 -0.051893950811 -416.175220717959 -0.000181370911 -416.175241483585 -0.000020765626 -416.175245293284 -0.000003809699 -416.175222111315 0.000023181969 -416.175222161456 -0.000000050141 -416.175222208152 -0.000000046696 -416.175222250280 -0.000000042128 -416.175222258370 -0.000000008090 -416.175222258454 -0.000000000084 -416.175222258455 -0.000000000001 -416.175222258 16 4.146427594345e+02 -1.940329569323e+03 6.243579451301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22524384. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59833229e+00 -4.26401455e-01 -1.56466662e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012894622 -0.020750144 0.010449052 -0.002451063 -0.004406980 -0.005545984 -0.010286863 -0.000880677 -0.002047638 0.005860910 -0.026457724 -0.004074728 0.019639637 0.036038913 0.004364156 -0.028500525 -0.003730879 -0.004903013 0.005164351 0.004098088 0.000886554 0.002227518 -0.002275204 0.000486013 -0.006116577 0.002058282 0.002730757 -0.003331093 0.005099770 0.008890117 0.003006974 0.003417132 0.008479792 -0.001233942 0.002816336 -0.013464634 0.003417913 0.001629372 -0.000783994 0.006759432 -0.001349503 0.002276979 -0.001623167 -0.002396237 -0.006302619 -0.002157924 0.004308879 0.002010508 0.001994851 -0.001790330 -0.006461908 -0.001630381 -0.004659346 0.001239949 -0.000284984 0.006540442 0.001962565 -0.004792932 0.002730530 0.000902316 0.001443242 -0.000040722 -0.001094237 0.036038913 0.008890966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -416.185822995140 -416.185854478791 -0.000031483651 -416.185853880234 0.000000598558 -416.185854833804 -0.000000953571 -416.185854921640 -0.000000087835 -416.185854937262 -0.000000015622 -416.185854937480 -0.000000000218 -416.185854937508 -0.000000000028 -416.185854937517 -0.000000000009 -416.185854938 9 4.141674611204e+02 -1.927617477407e+03 6.183291096258e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22523343. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 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 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 -14.004249 -13.997061 -13.979311 -13.943976 -9.984568 -9.965241 -9.938689 -9.893254 -9.868246 -0.898371 -0.832145 -0.792309 -0.760979 -0.673658 -0.644919 -0.568663 -0.546928 -0.509766 -0.487092 -0.461308 -0.428561 -0.423652 -0.404026 -0.382098 -0.362058 -0.346329 -0.336896 -0.323419 -0.310343 -0.301405 -0.297382 -0.217224 -0.204304 -0.169056 -0.165735 0.019678 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0.00431 -0.76158 -1.23060 -0.99671 0.00407 -1.41020 -0.46258 0.11907 0.02772 -0.29000 0.09664 -0.07276 0.11658 0.02059 0.09772 -0.05095 -0.12466 -0.22337 0.05915 -0.46995 0.69805 0.01359 0.17651 -0.01960 -0.03127 -0.00158 0.01479 0.01138 -0.02009 -0.00028 0.00307 -0.02490 1 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15941 0.83090 0.84030 0.75673 0.91210 1.15420 0.97297 0.08290 0.42632 0.13121 1.15917 0.83119 0.82113 0.71318 0.94999 0.94554 1.20816 0.15133 0.12325 0.49826 1.15972 0.83044 0.87489 0.72945 0.98915 0.97529 0.96897 0.13879 0.12661 0.30590 1.15913 0.83130 0.82339 0.74073 1.00627 0.94663 1.18312 0.22522 0.20721 0.51284 1.17443 0.81417 0.74001 0.53644 0.83912 0.77315 0.93888 0.03126 0.04243 0.19299 1.17444 0.81412 0.73974 0.56327 0.84903 0.77270 0.92978 0.04124 0.09117 0.22542 1.17424 0.81428 0.72634 0.68611 0.89089 0.91158 0.91230 0.17563 0.20201 0.20485 1.17445 0.81457 0.78327 0.17521 0.88796 0.82918 0.80778 0.12317 0.04333 0.19088 1.17425 0.81427 0.72812 0.67603 0.87674 0.92732 0.90644 0.16283 0.22269 0.21062 0.51756 0.25155 0.51695 0.26053 0.50330 0.24142 0.49809 0.22236 0.51005 0.28650 0.50839 0.27166 0.50750 0.25409 0.50942 0.28404 0.50887 0.25923 0.50974 0.27484 0.48947 0.18955 0.49617 0.21427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N C C C C C H H H H H H H H H H H H -0.267042 -0.401217 -0.099212 -0.635845 -0.082867 -0.200921 -0.698235 0.170185 -0.699313 0.230893 0.222518 0.255284 0.279555 0.203450 0.219951 0.238411 0.206543 0.231901 0.215425 0.320976 0.289558 0.00000 1.30084021e+00 -1.72186633e-01 -3.02031733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3064 -0.4377 -0.7677 3.4225 -51.2676 -52.9305 -54.8473 -3.2140 0.0726 2.2450 1.7476 0.0846 -1.8322 -3.2140 0.0726 2.2450 12.7352 -40.2709 1.5381 10.7904 -3.3035 3.5010 -1.8324 3.1237 -11.6258 4.3568 -817.6711 -679.3104 -104.8429 -36.4155 2.2567 -16.0364 44.3327 0.9996 8.7431 -262.0690 -162.9459 -152.1226 10.9373 -12.4098 -5.9415 0 -416.1858549 7.542E-9 2.143E-5 1.2992636,0.0629236,-1.3621872,-2.389506,0.0539684,1.6690935 C01 [X(C5H12N4)] 1.3008402 -0.1721866 -0.3020317 @ 0.000008487 -0.000000727 0.000002252 -0.000063320 -0.000073339 -0.000038076 -0.000028202 0.000020460 -0.000009084 -0.000026502 0.000014502 -0.000041390 -0.000002628 0.000010094 0.000007050 0.000025261 -0.000013076 0.000018153 -0.000005175 -0.000010311 0.000006890 0.000100143 0.000019045 0.000003652 -0.000001587 -0.000007207 -0.000006328 -0.000003462 -0.000000133 0.000004680 -0.000011453 0.000000683 -0.000004161 -0.000001772 0.000002470 0.000005417 0.000002133 0.000028252 0.000012368 0.000006020 0.000001481 0.000003732 0.000004682 0.000001104 0.000004852 0.000008781 -0.000000916 0.000002604 -0.000001627 0.000004975 0.000000014 -0.000000361 0.000007545 -0.000000420 -0.000003814 0.000005062 0.000000724 0.000005276 0.000000351 0.000013820 -0.000010880 -0.000010313 0.000013251 116.0803 AuxInfo=1/0/N:7,9,5,6,8,4,1,2,3/CRV:5.3,9.2/rA:21NNN2NCCCC3CHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s5;s2s3s4;s6;s5;s6;s1;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035519 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0803 0 1 AuxInfo=1/0/N:7,9,5,6,8,4,1,2,3/CRV:5.3,9.2/rA:21NNN2NCCCC3CHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s5;s2s3s4;s6;s5;s6;s1;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31197.inp" -scrdir="/scratch/" chk=000035519-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 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 (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| 0.000139 0.000039 0.016251 0.004857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 478.9350525609 114 264 114 35 35 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 21 21 21 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 0 116.0803 AuxInfo=1/0/N:7,9,5,6,8,4,1,2,3/CRV:5.3,9.2/rA:21NNN2NCCCC3CHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s5;s2s3s4;s6;s5;s6;s1;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431536 0.000000 2.510699 2.430898 0.000000 4.153051 2.362930 2.353935 0.000000 1.466479 1.501149 2.911983 3.744930 0.000000 1.494899 2.821517 1.494622 3.702633 2.459229 0.000000 2.481810 2.486919 4.316319 4.825194 1.533475 3.823503 0.000000 2.762663 1.409432 1.317681 1.404160 2.499231 2.392361 3.754127 0.000000 2.477644 4.202457 2.461910 4.773317 3.797634 1.533916 4.948370 3.616599 0.000000 2.082554 2.136997 3.289339 4.164355 1.112024 2.726088 2.171226 2.978183 4.142563 0.000000 2.101454 3.255805 2.125280 4.158885 2.742943 1.110981 4.167847 2.918025 2.166858 2.538523 0.000000 1.032465 2.765022 2.854158 4.348393 2.074354 2.093822 2.636416 3.064258 2.614129 2.956825 2.966534 0.000000 3.368381 1.022682 3.290912 2.525404 2.171105 3.791666 2.763063 2.092051 5.209197 2.560114 4.088223 3.701907 0.000000 3.441394 2.735980 4.929664 4.988930 2.189229 4.639864 1.105652 4.134039 5.896531 2.533333 4.870955 3.670845 2.587289 0.000000 2.754480 2.759900 4.480004 4.885568 2.180808 4.112315 1.105342 3.908523 5.039783 3.094465 4.702018 2.475062 3.093000 1.789482 0.000000 2.737314 3.442456 4.959584 5.788475 2.169847 4.159233 1.102960 4.611044 5.127490 2.489569 4.372399 2.944768 3.779521 1.792222 1.798505 0.000000 2.757119 4.335961 2.734906 4.799032 4.081611 2.180230 5.045919 3.749063 1.106476 4.674941 3.090883 2.461661 5.350698 6.029091 4.892194 5.305822 0.000000 3.431414 4.815339 2.661901 4.923553 4.612279 2.166521 5.891289 3.963202 1.102265 4.834966 2.508916 3.647580 5.777902 6.773860 6.024939 6.121691 1.781393 0.000000 2.723236 4.855127 3.430892 5.747244 4.126779 2.184312 5.114078 4.499026 1.103902 4.357706 2.501215 2.900405 5.851024 6.118933 5.269784 5.053331 1.802534 1.801901 0.000000 4.708108 3.268770 2.490355 1.019213 4.538623 3.973662 5.714732 2.049589 4.811394 4.918559 4.420254 4.878275 3.529342 5.958315 5.745696 6.632250 4.819271 4.746364 5.858014 0.000000 4.661348 2.580293 3.223024 1.019348 4.070714 4.474382 4.875677 2.103242 5.553326 4.593809 4.996586 4.731067 2.449639 4.892631 4.813046 5.923334 5.456330 5.802527 6.504043 1.744719 0.000000 C5H12N4 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 0 116.0803 AuxInfo=1/0/N:7,9,5,6,8,4,1,2,3/CRV:5.3,9.2/rA:21NNN2NCCCC3CHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s5;s2s3s4;s6;s5;s6;s1;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7730921 1.6956934 0.9157695 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= 3081 NPrTT= 15450 LenC2= 3013 LenP2D= 10830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.55D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -415.956281665826 -415.973191433703 -0.016909767877 -416.116667959893 -0.143476526190 -415.583632911224 0.533035048669 -416.124114674736 -0.540481763512 -416.185530044131 -0.061415369395 -416.185733392751 -0.000203348620 -416.185773031978 -0.000039639227 -416.185776970411 -0.000003938433 -416.185811731391 -0.000034760979 -416.185811695853 0.000000035538 -416.185811824961 -0.000000129108 -416.185811850764 -0.000000025803 -416.185811861496 -0.000000010732 -416.185811861605 -0.000000000109 -416.185811861625 -0.000000000020 -416.185811861628 -0.000000000003 -416.185811862 17 4.141676222450e+02 -1.927617776630e+03 6.183292899628e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22523535. IVT= 59368 IEndB= 59368 NGot= 4160749568 MDV= 4139202911 LenX= 4139202911 LenY= 4139189474 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22522142. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 1.14D+02 4.92D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 5.81D+01 2.05D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.09D-01 3.41D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 4.56D-05 6.78D-04. 32 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 3.24D-09 5.95D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 7.08D-14 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 287 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.988 -4.647 93.217 0.650 -1.989 59.463 156.026 -16.994 147.677 3.438 -4.847 97.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT384.500S Fri May 5 13:44:42 2017 -14.00424 -13.99707 -13.97930 -13.94397 -9.98456 -9.96524 -9.93868 -9.89325 -9.86824 -0.89837 -0.83214 -0.79231 -0.76098 -0.67366 -0.64492 -0.56866 -0.54693 -0.50976 -0.48709 -0.46131 -0.42856 -0.42365 -0.40403 -0.38210 -0.36205 -0.34633 -0.33689 -0.32342 -0.31034 -0.30140 -0.29738 -0.21721 -0.20430 -0.16905 -0.16573 0.01968 0.05728 0.07907 0.09152 0.09934 0.11358 0.11963 0.13235 0.13977 0.14594 0.16024 0.16881 0.17765 0.18511 0.20015 0.20411 0.21049 0.21483 0.22033 0.24617 0.25907 0.27142 0.28170 0.28952 0.30808 0.31922 0.32872 0.35205 0.35610 0.38044 0.38821 0.41360 0.42312 0.42870 0.47541 0.48292 0.51611 0.53442 0.55141 0.58268 0.60471 0.64994 0.65546 0.66053 0.70128 0.74119 0.77935 0.81653 0.82856 0.87774 0.90643 0.93067 0.93766 0.94451 0.98105 1.00607 1.03151 1.04482 1.07890 1.08623 1.10402 1.10720 1.13793 1.22800 1.25207 1.28399 1.36699 1.45752 1.48535 1.55880 22.39694 22.51055 22.59239 22.62691 22.65154 31.45106 31.51375 31.52064 31.57968 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 N N N N C C C C C H H H H H H H H H H H H -0.267017 -0.401235 -0.099237 -0.635835 -0.082922 -0.200814 -0.698191 0.170194 -0.699303 0.230895 0.222453 0.255268 0.279558 0.203433 0.219942 0.238402 0.206543 0.231898 0.215419 0.320983 0.289568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N N C C C C C -0.011749 -0.121677 -0.099237 -0.025285 0.147973 0.021638 -0.036414 0.170194 -0.045443 0.00000 -1.18660570e+00 5.59573844e-01 -3.03405666e-01 9.49884471e+01 -4.64710264e+00 9.32167698e+01 6.50128724e-01 -1.98896528e+00 5.94632780e+01 -15.2876 -5.4421 -0.0010 -0.0007 -0.0007 6.9123 80.7016 147.6663 174.6719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.6992 147.6632 174.6688 232.3945 242.4923 267.1399 288.7632 319.8651 399.1414 436.2296 451.1686 476.3330 486.2799 548.4832 572.0416 642.7786 669.0108 733.6531 823.5737 859.8412 899.4369 943.9849 1001.1048 1049.3270 1061.7252 1100.1458 1121.1830 1127.7954 1173.0711 1199.4891 1258.3006 1296.5881 1301.3931 1327.8876 1370.3492 1386.2753 1391.4728 1433.8982 1460.0325 1461.3692 1469.6193 1475.2529 1479.6137 1594.9561 1638.4329 2939.7922 2955.5505 2985.8215 2987.4712 3079.6377 3084.7480 3103.7058 3110.7236 3405.9011 3519.1322 3522.3246 3669.5927 3.6489 2.6700 2.8311 1.0425 1.1889 2.4830 2.8576 1.0762 1.4051 3.6636 2.1571 3.3930 2.9976 1.2973 3.0658 1.8802 5.2816 3.0559 3.4156 2.1714 1.7193 1.9570 2.5519 1.7247 1.9684 2.0005 2.2250 2.4684 2.6319 2.6693 1.1785 1.5708 1.3832 1.2171 1.5373 1.2654 1.3471 1.2461 1.3914 1.1076 1.0730 1.1267 1.2397 1.4154 3.1748 1.0842 1.0843 1.0362 1.0370 1.0995 1.0978 1.0996 1.1002 1.0735 1.0508 1.0704 1.1020 0.0140 0.0343 0.0509 0.0332 0.0412 0.1044 0.1404 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