Gaussian 09 GINC-KIMIK2035 CBGUSER 000251928 EM64L-G09RevD.01 8-Feb-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 256.1340999999999 0 1 AuxInfo=1/0/N:15,19,14,17,12,11,18,16,13,10,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;;;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s8;s7s16;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15856.inp" -scrdir="/scratch/" chk=000251928.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 000251928 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 19 13 14 11 26 12 27 15 28 6 13 16 7 17 16 19 18 19 18 30 31 12 13 20 14 21 22 15 23 24 25 17 18 29 1.4236 1.4608 1.4269 0.9835 1.4146 0.9919 1.4281 0.9807 1.3969 1.4898 1.4038 1.2805 1.4103 1.3665 1.3643 1.3834 1.3685 1.3653 1.009 1.0101 1.5536 1.5521 1.1112 1.5474 1.1175 1.1217 1.5383 1.1093 1.1034 1.1102 1.447 1.426 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 11 12 15 6 6 13 5 6 16 18 18 18 30 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 5 5 11 1 1 1 12 12 15 4 4 4 14 14 24 5 5 8 7 7 16 9 9 10 8 8 9 1 2 3 4 5 5 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 27 28 13 16 16 7 17 19 19 30 31 31 12 13 20 13 20 20 11 14 21 14 21 21 5 11 22 11 22 22 12 15 23 15 23 23 14 24 25 24 25 25 8 17 17 16 18 18 10 17 17 9 29 29 111.3534 110.2689 111.7549 110.8059 123.9228 107.9653 127.5768 111.5707 108.768 113.3533 119.0828 120.7148 120.7524 118.5288 111.4408 103.7365 109.9623 104.9755 112.0476 114.3305 111.0894 111.8152 103.3873 105.3971 113.0726 112.2666 107.2781 107.9223 106.1286 110.6008 109.3277 115.1961 107.7174 104.2433 106.062 112.8873 112.0742 113.1476 110.3887 110.529 103.4653 111.6579 111.2598 109.2443 131.3726 104.1012 124.5055 107.5768 135.2992 117.1237 118.6602 118.4086 122.9309 127.5237 116.6127 115.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 14 13 13 13 26 26 26 27 27 27 28 28 28 13 16 6 6 6 16 16 16 6 6 13 13 5 6 6 19 19 16 16 19 19 18 18 30 30 31 31 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 12 12 12 23 23 23 5 5 8 8 7 7 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 6 6 13 13 13 13 13 13 16 16 16 16 7 17 17 16 16 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 5 11 22 12 15 23 12 13 20 11 14 21 14 24 25 7 7 1 11 22 1 11 22 8 17 8 17 17 16 18 5 17 9 29 10 17 8 29 9 17 9 17 3 14 21 3 14 21 3 14 21 1 5 22 1 5 22 1 5 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 7 18 7 18 9 10 9 10 103.4384 -15.7626 -139.7691 8.6024 128.7567 -111.565 72.9872 -174.5681 -51.8823 -57.7335 59.711 -179.3041 -66.0158 58.0129 174.8565 173.5524 1.3906 -72.4137 45.0511 172.9162 98.1654 -144.3698 -16.5047 -179.6155 -1.2557 8.5936 -173.0465 -0.8713 0.0389 179.863 178.622 0.5524 -0.1926 179.779 -179.6908 0.106 -0.1302 179.898 -179.5969 0.6161 -0.3404 179.8726 -137.8583 100.8546 -22.1361 110.4797 -10.8073 -133.798 -14.1635 -135.4506 101.5587 -100.7806 142.151 17.5672 16.2791 -100.7893 134.627 139.4678 22.3994 -102.1844 -118.7322 126.7339 -2.4376 2.0812 -112.4528 118.3757 125.5855 11.0515 -118.12 -163.544 73.0801 -49.2658 -46.9307 -170.3066 67.3475 81.6866 -41.6893 -164.0352 0.7708 -179.0901 179.2773 -0.5836 -179.5953 0.1923 0.2163 -179.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8411 LenP2D= 27662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.74D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00294 0.00594 0.00842 0.01065 0.01209 0.01286 0.01618 0.01668 0.01690 0.01842 0.01921 0.01978 0.02126 0.02150 0.02150 0.02634 0.03480 0.03676 0.04174 0.04869 0.04989 0.05133 0.05319 0.05560 0.05903 0.06073 0.06373 0.06740 0.07393 0.07877 0.08370 0.10759 0.11583 0.13655 0.13803 0.15306 0.15736 0.16000 0.16010 0.16069 0.16439 0.17041 0.18888 0.19515 0.20439 0.22141 0.23289 0.24134 0.24918 0.24999 0.25009 0.25325 0.26785 0.27372 0.28322 0.28819 0.31086 0.31381 0.31837 0.32442 0.32638 0.32674 0.33048 0.33306 0.34318 0.35264 0.36930 0.39764 0.40355 0.40848 0.41613 0.42056 0.43368 0.44996 0.45942 0.46137 0.46758 0.49110 0.49839 0.50683 0.50885 0.51261 0.51833 0.51962 0.56279 0.62774 RFO step: Lambda=-6.02635108D-07. 1 2 3 0.00217509 0.00000338 0.00000000 0.00000251 0.00000167 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.75861 2.83918 2.77374 1.87135 2.74849 1.90553 2.77919 1.87198 2.68481 2.79178 2.61081 2.53454 2.64233 2.57920 2.58267 2.59385 2.59177 2.57709 1.92435 1.92564 2.94893 2.92533 2.09152 2.92593 2.08402 2.08437 2.91403 2.09031 2.09399 2.08002 2.69018 2.70561 2.06704 1.91627 1.90354 1.90452 1.90921 2.11595 1.91014 2.25235 1.89856 1.87373 1.94514 2.06960 2.10542 2.07105 2.10671 1.96860 1.82314 1.94884 1.81605 1.93271 1.96844 1.96178 1.98115 1.84049 1.80085 1.95408 1.92885 1.91705 1.86680 1.90673 1.96636 1.85439 1.95247 1.85924 1.87350 1.87109 1.99487 1.91575 1.94288 1.93819 1.95176 1.83996 1.91166 1.91962 1.90121 2.25994 1.82108 2.20210 1.92122 2.32070 2.04126 2.07739 2.06434 2.14145 2.24392 2.02441 2.01485 1.95236 -0.18683 -2.30326 -0.16023 1.98377 -2.21029 1.07401 3.03496 -1.11566 -0.81656 1.21910 -2.95021 -1.15998 0.98128 3.04480 3.05450 0.00850 -1.23813 0.84098 2.98476 1.78730 -2.41677 -0.27299 -3.13904 -0.00914 0.10783 -3.04545 -0.00389 -0.00188 3.13930 3.13151 0.00395 -0.00157 3.14142 -3.13965 0.00086 -0.00072 3.13948 -3.13824 0.00449 -0.00149 3.14125 -2.71182 1.43048 -0.64386 1.60607 -0.53482 -2.60915 -0.51345 -2.65434 1.55452 -1.61358 2.56149 0.47363 0.45439 -1.65373 2.54160 2.54995 0.44183 -1.64603 -1.69526 2.52202 0.32500 0.43265 -1.63326 2.45290 2.52441 0.45851 -1.73852 3.13909 0.97483 -1.11415 -1.08630 3.03262 0.94364 1.09645 -1.06781 3.12639 0.00688 -3.13437 3.13730 -0.00395 -3.13994 0.00052 0.00121 -3.14151 0.00004 -0.00006 0.00005 -0.00005 -0.00011 -0.00019 0.00003 -0.00004 0.00015 -0.00009 -0.00002 -0.00013 -0.00005 -0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00007 -0.00015 0.00002 0.00023 -0.00007 -0.00016 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00005 -0.00001 -0.00002 -0.00003 0.00007 -0.00002 -0.00004 0.00002 0.00000 0.00005 -0.00006 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00004 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00003 0.00005 0.00004 0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00016 0.00016 0.00002 -0.00009 0.00006 0.00003 0.00001 0.00001 0.00016 0.00000 0.00016 -0.00010 0.00001 -0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00009 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00015 0.00002 0.00001 0.00002 -0.00005 0.00004 -0.00002 -0.00016 -0.00005 -0.00030 -0.00008 0.00040 -0.00003 -0.00034 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00031 -0.00023 0.00015 -0.00003 0.00021 0.00017 0.00020 0.00028 -0.00009 -0.00038 -0.00002 0.00002 0.00041 -0.00018 -0.00016 0.00035 -0.00035 -0.00006 0.00000 -0.00029 0.00026 -0.00006 -0.00007 0.00016 -0.00006 0.00015 -0.00011 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 0.00004 -0.00004 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00025 -0.00031 -0.00004 -0.00041 -0.00063 -0.00046 -0.00045 -0.00075 -0.00061 0.00054 0.00038 0.00051 0.00068 0.00075 0.00077 0.00011 -0.00018 0.00047 0.00075 0.00064 0.00085 0.00113 0.00103 0.00012 0.00024 -0.00025 -0.00012 0.00004 0.00012 -0.00002 0.00008 -0.00007 0.00013 -0.00014 0.00017 0.00003 -0.00012 0.00015 -0.00014 0.00001 -0.00005 0.00010 -0.00133 -0.00154 -0.00133 -0.00091 -0.00111 -0.00090 -0.00120 -0.00141 -0.00120 0.00141 0.00081 0.00106 0.00095 0.00035 0.00060 0.00128 0.00068 0.00093 0.00077 0.00116 0.00105 0.00092 0.00131 0.00119 0.00069 0.00108 0.00097 -0.00080 -0.00095 -0.00096 -0.00102 -0.00118 -0.00119 -0.00103 -0.00118 -0.00119 -0.00023 -0.00011 -0.00011 0.00000 0.00016 0.00001 0.00002 -0.00013 0.00033 -0.00029 -0.00019 -0.00011 -0.00009 -0.00029 0.00009 -0.00009 0.00026 -0.00054 -0.00002 -0.00037 -0.00003 -0.00005 -0.00006 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00004 0.00011 -0.00004 0.00001 0.00001 -0.00002 0.00010 -0.00009 -0.00003 0.00002 0.00016 -0.00007 0.00001 0.00019 0.00053 0.00000 0.00025 0.00025 -0.00013 -0.00014 0.00010 0.00006 0.00006 -0.00004 -0.00001 0.00012 -0.00011 0.00001 0.00023 -0.00012 0.00000 0.00000 -0.00011 -0.00043 0.00019 -0.00008 -0.00008 0.00028 0.00014 -0.00038 -0.00014 0.00004 0.00024 0.00045 -0.00022 -0.00029 0.00019 -0.00002 0.00002 0.00008 0.00002 0.00023 -0.00003 0.00026 -0.00027 -0.00010 -0.00008 0.00010 0.00001 -0.00011 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00183 0.00185 0.00218 -0.00218 -0.00222 -0.00212 0.00084 0.00098 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-0.00048 0.00008 0.00004 0.00003 -0.00005 -0.00002 0.00010 -0.00008 -0.00030 0.00000 0.00003 -0.00002 0.00021 0.00006 -0.00023 0.00047 -0.00018 -0.00045 0.00026 0.00016 0.00003 -0.00031 -0.00013 0.00059 0.00010 -0.00028 -0.00029 -0.00010 0.00024 -0.00005 0.00001 0.00018 0.00017 0.00011 0.00015 -0.00026 -0.00009 -0.00008 0.00005 0.00005 -0.00009 0.00000 -0.00003 0.00003 0.00004 0.00001 -0.00006 0.00007 -0.00005 -0.00002 0.00208 0.00154 0.00214 -0.00259 -0.00286 -0.00258 0.00039 0.00023 0.00032 0.00072 0.00029 0.00065 -0.00247 -0.00260 -0.00255 -0.00062 -0.00070 0.00069 0.00070 0.00077 0.00083 0.00083 0.00091 0.00046 0.00052 0.00029 0.00035 0.00056 -0.00024 -0.00034 -0.00020 -0.00027 0.00051 -0.00044 0.00018 0.00000 -0.00040 0.00055 -0.00009 0.00009 -0.00006 0.00012 -0.00169 -0.00185 -0.00190 -0.00155 -0.00170 -0.00175 -0.00172 -0.00187 -0.00192 0.00050 0.00032 -0.00002 0.00015 -0.00003 -0.00036 0.00043 0.00025 -0.00009 0.00287 0.00321 0.00300 0.00255 0.00289 0.00268 0.00268 0.00302 0.00281 0.00000 -0.00008 0.00023 -0.00045 -0.00053 -0.00022 -0.00033 -0.00041 -0.00009 -0.00018 -0.00010 -0.00013 -0.00004 0.00029 0.00012 0.00019 0.00001 2.75888 2.83906 2.77372 1.87125 2.74832 1.90530 2.77931 1.87191 2.68508 2.79139 2.61079 2.53433 2.64220 2.57916 2.58260 2.59381 2.59176 2.57709 1.92438 1.92565 2.94880 2.92543 2.09147 2.92592 2.08401 2.08432 2.91398 2.09024 2.09397 2.08006 2.69030 2.70558 2.06703 1.91632 1.90403 1.90422 1.90937 2.11660 1.90998 2.25187 1.89865 1.87377 1.94517 2.06955 2.10539 2.07115 2.10663 1.96830 1.82314 1.94887 1.81603 1.93292 1.96850 1.96155 1.98162 1.84031 1.80039 1.95434 1.92901 1.91708 1.86649 1.90660 1.96694 1.85449 1.95219 1.85896 1.87340 1.87133 1.99483 1.91576 1.94306 1.93837 1.95187 1.84012 1.91140 1.91953 1.90113 2.25999 1.82113 2.20201 1.92122 2.32067 2.04130 2.07743 2.06435 2.14140 2.24399 2.02436 2.01484 1.95444 -0.18529 -2.30112 -0.16282 1.98091 -2.21287 1.07441 3.03519 -1.11534 -0.81584 1.21939 -2.94957 -1.16245 0.97868 3.04226 3.05388 0.00780 -1.23744 0.84167 2.98553 1.78813 -2.41594 -0.27208 -3.13858 -0.00862 0.10813 -3.04510 -0.00334 -0.00212 3.13896 3.13131 0.00368 -0.00106 3.14098 -3.13947 0.00086 -0.00112 3.14002 -3.13833 0.00458 -0.00155 3.14136 -2.71351 1.42863 -0.64575 1.60452 -0.53652 -2.61090 -0.51516 -2.65621 1.55260 -1.61308 2.56181 0.47361 0.45455 -1.65375 2.54123 2.55037 0.44207 -1.64612 -1.69239 2.52523 0.32800 0.43520 -1.63037 2.45558 2.52709 0.46152 -1.73571 3.13909 0.97475 -1.11392 -1.08676 3.03208 0.94342 1.09612 -1.06822 3.12630 0.00670 -3.13447 3.13717 -0.00400 -3.13965 0.00063 0.00140 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000041 0.008466 0.002175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.919452e-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 R32 R33 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 19 13 14 11 26 12 27 15 28 6 13 16 7 17 16 19 18 19 18 30 31 12 13 20 14 21 22 15 23 24 25 17 18 29 1.4598 1.5024 1.4678 0.9903 1.4544 1.0084 1.4707 0.9906 1.4207 1.4773 1.3816 1.3412 1.3983 1.3649 1.3667 1.3726 1.3715 1.3637 1.0183 1.019 1.5605 1.548 1.1068 1.5483 1.1028 1.103 1.542 1.1061 1.1081 1.1007 1.4236 1.4317 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 11 12 15 6 6 13 5 6 16 18 18 18 30 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 5 5 11 1 1 1 12 12 15 4 4 4 14 14 24 5 5 8 7 7 16 9 9 10 8 8 9 1 2 3 4 5 5 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 26 27 28 13 16 16 7 17 19 19 30 31 31 12 13 20 13 20 20 11 14 21 14 21 21 5 11 22 11 22 22 12 15 23 15 23 23 14 24 25 24 25 25 8 17 17 16 18 18 10 17 17 9 29 29 109.7944 109.0649 109.1209 109.3895 121.2347 109.443 129.0501 108.7796 107.357 111.448 118.5796 120.6314 118.6622 120.7058 112.7927 104.4579 111.6601 104.0519 110.7363 112.7831 112.4016 113.5116 105.4523 103.181 111.9603 110.5148 109.8388 106.9597 109.2476 112.6639 106.2488 111.8685 106.5267 107.3436 107.2054 114.2979 109.7645 111.3191 111.0503 111.8275 105.4221 109.5301 109.9863 108.931 129.4853 104.34 126.1711 110.0777 132.9665 116.9558 119.0257 118.278 122.6963 128.5671 115.9903 115.4425 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 14 13 13 13 26 26 26 27 27 27 28 28 28 13 16 6 6 6 16 16 16 6 6 13 13 5 6 6 19 19 16 16 19 19 18 18 30 30 31 31 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 12 12 12 23 23 23 5 5 8 8 7 7 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 6 6 13 13 13 13 13 13 16 16 16 16 7 17 17 16 16 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 5 11 22 12 15 23 12 13 20 11 14 21 14 24 25 7 7 1 11 22 1 11 22 8 17 8 17 17 16 18 5 17 9 29 10 17 8 29 9 17 9 17 3 14 21 3 14 21 3 14 21 1 5 22 1 5 22 1 5 22 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 7 18 7 18 9 10 9 111.8623 -10.7048 -131.9668 -9.1803 113.6617 -126.6405 61.5364 173.8902 -63.9226 -46.7855 69.8493 -169.0347 -66.4619 56.2233 174.4544 175.0101 0.4872 -70.9398 48.1845 171.014 102.4049 -138.4708 -15.6413 -179.854 -0.5239 6.1784 -174.4915 -0.2231 -0.1075 179.8687 179.4225 0.2265 -0.0901 179.9901 -179.8885 0.0491 -0.0414 179.8788 -179.8078 0.2575 -0.0851 179.9802 -155.3758 81.9603 -36.8902 92.0211 -30.6428 -149.4933 -29.4184 -152.0823 89.0672 -92.4511 146.7626 27.137 26.0348 -94.7516 145.6229 146.1011 25.3147 -94.3108 -97.1311 144.501 18.6209 24.7888 -93.5791 140.5408 144.6383 26.2704 -99.6097 179.8567 55.8536 -63.8362 -62.2405 173.7563 54.0666 62.822 -61.1812 179.1291 0.3944 -179.5861 179.754 -0.2265 -179.9055 0.0297 0.0695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1340999999999 AuxInfo=1/0/N:15,19,14,17,12,11,18,16,13,10,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;;;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s8;s7s16;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143621 0.000000 3.428729 3.575399 0.000000 3.628971 4.359445 3.632652 0.000000 2.346421 3.570863 3.729291 5.624885 0.000000 3.080110 4.334450 3.245361 5.812252 1.396950 0.000000 4.132493 5.502957 4.395845 7.002718 2.215009 1.280450 0.000000 3.942625 5.058247 6.225279 7.543329 2.524638 3.610894 3.620700 0.000000 5.915946 7.251093 7.699160 9.497675 4.118771 4.537691 3.795493 2.451287 0.000000 6.675044 8.138642 7.569369 9.935658 4.699651 4.376891 3.174404 4.238868 2.364246 0.000000 2.407328 1.426928 2.448693 4.133217 2.501069 3.000273 4.225226 4.539221 6.496213 7.069965 0.000000 2.429821 2.463809 1.414572 2.859191 3.334587 3.409328 4.682182 5.619452 7.449212 7.751504 1.553564 0.000000 1.423567 2.344519 3.382914 4.526228 1.489755 2.548269 3.627210 3.223461 5.309040 6.158280 1.552054 2.463448 0.000000 1.460784 3.303955 2.454019 2.436519 3.244106 3.465299 4.636024 5.280437 7.102062 7.514650 2.466670 1.547374 2.382189 0.000000 2.367686 3.841697 3.618736 1.428144 4.580461 4.975077 6.120804 6.276341 8.261942 8.874861 3.523799 2.571409 3.466161 1.538277 0.000000 3.343759 4.644144 5.107789 6.864468 1.403834 2.265387 2.305450 1.366470 2.744777 3.731022 3.786742 4.723090 2.596316 4.475728 5.699453 0.000000 4.316511 5.729741 5.424272 7.637154 2.248161 2.188714 1.410293 2.490194 2.413366 2.452449 4.662047 5.401940 3.708685 5.202013 6.566957 1.446959 0.000000 5.564272 6.989255 6.842052 8.982757 3.587415 3.598639 2.623236 2.874772 1.383386 1.365332 6.017130 6.816567 4.985261 6.547675 7.852069 2.451254 1.426012 0.000000 5.199769 6.386963 7.380692 8.824760 3.654464 4.473943 4.103251 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4.826373 5.865002 7.497806 7.679244 3.320367 2.186138 3.183757 1.106145 2.200388 4.985188 5.499068 6.837447 7.026933 4.108179 2.800055 4.087744 0.000000 2.652784 4.145269 4.633503 2.145378 5.045225 5.568436 6.728131 6.433257 8.509755 9.290777 4.145862 3.537300 3.878684 2.179039 1.108093 6.048172 6.992288 8.222001 7.684977 5.228400 3.732486 4.209117 2.544108 0.000000 2.723425 2.612120 4.207199 2.058015 4.729916 5.377490 6.655337 6.185985 8.452033 9.336401 3.069522 2.806784 3.316779 2.179381 1.100701 5.835316 6.904789 8.196226 7.535970 4.135763 2.745544 3.528534 3.106073 1.797447 0.000000 3.892922 0.990276 3.885686 4.104455 4.439642 5.016123 6.252690 5.955744 8.116514 8.913031 2.021051 2.720680 3.264303 3.576061 3.641178 5.537959 6.531312 7.813435 7.268236 2.434482 2.478665 3.407115 4.594995 4.590299 2.913643 0.000000 3.125818 4.029821 1.008361 4.762828 2.718262 1.844192 2.990221 5.193773 6.391647 6.114055 2.601646 2.023114 2.917687 2.786246 4.258199 3.961679 4.049599 5.453083 6.213643 2.561100 2.889021 3.998937 2.749522 4.952246 4.665132 4.343794 0.000000 4.063234 4.927831 4.149888 0.990612 6.102225 6.129193 7.354693 8.059246 9.952625 10.271242 4.725310 3.450593 5.087860 2.721919 2.027699 7.349256 8.023181 9.381824 9.321530 5.603999 3.136727 5.755867 2.614331 2.398647 2.889688 4.954074 4.831493 0.000000 5.974588 6.931743 7.970223 9.661181 4.536090 5.519628 5.173227 2.091538 2.089613 4.446283 6.510318 7.635474 5.248943 7.414529 8.259769 3.252379 3.800968 3.324147 1.093832 6.536048 8.605782 4.685467 7.849008 8.234239 8.070684 7.845230 7.207889 10.033574 0.000000 6.816324 8.290997 6.766755 10.076898 4.782803 4.196630 2.858089 4.865632 3.287371 1.018322 7.038664 7.456077 6.256829 7.639905 9.098068 4.076696 2.676252 2.076510 4.431033 6.639618 8.483049 6.675037 7.491508 9.328355 9.397581 8.952720 5.764701 10.081070 5.351685 0.000000 7.612415 9.046267 8.127008 11.148831 5.566902 5.384645 4.138245 4.797442 2.537017 1.019004 7.961793 8.601962 6.992116 8.666980 10.021581 4.490987 3.361731 2.056993 3.901149 7.613565 9.657913 7.152972 8.629467 10.150890 10.217646 9.795492 7.128128 11.223295 4.551090 1.770616 0.000000 0.9318596 0.1968661 0.1819941 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8409 LenP2D= 27668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.66D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -978.019152203698 -977.470328582609 0.548823621089 -978.140398972300 -0.670070389691 -978.279605339468 -0.139206367168 -978.280876905857 -0.001271566390 -978.292288927656 -0.011412021799 -978.293861229144 -0.001572301488 -978.293966414330 -0.000105185186 -978.294086457999 -0.000120043669 -978.294092843559 -0.000006385560 -978.294094198151 -0.000001354592 -978.293905668024 0.000188530127 -978.293906257706 -0.000000589682 -978.293906057228 0.000000200479 -978.293906406519 -0.000000349291 -978.293906420526 -0.000000014007 -978.293906421155 -0.000000000629 -978.293906421459 -0.000000000304 -978.293906421496 -0.000000000037 -978.293906421505 -0.000000000009 -978.293906422 20 9.746141600778e+02 -5.267517446466e+03 1.825452646651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.20189493e-01 -5.88906194e-01 -8.13519695e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002763958 -0.004116010 0.016481447 0.006669452 0.022595162 0.014761270 0.002369432 -0.014793671 -0.032702515 0.026516713 0.001843545 -0.008535474 -0.030799234 0.015570503 0.025292911 0.066405816 0.010220994 -0.008845895 -0.053273136 -0.020161563 -0.010508097 0.010313907 0.002981640 0.001714798 -0.000950865 -0.003433700 -0.004786404 0.003316246 0.001151606 0.000964592 -0.004119668 -0.000293679 0.006785124 0.001973309 0.001393507 0.001562521 -0.014358550 -0.001400634 -0.006848420 0.004723312 0.001271927 0.012771709 -0.002652791 0.003209336 0.006509939 -0.010844154 -0.005093691 -0.008314266 0.015958606 0.011308894 0.012054938 -0.003745942 0.003247379 0.005661303 -0.000659674 -0.001126134 -0.001061207 -0.000366588 -0.007721397 0.001254668 -0.010658686 -0.001392577 0.006197810 -0.002173191 -0.002503941 -0.015997939 0.007326262 0.000856451 -0.003927445 -0.005089859 -0.001146174 0.003645913 -0.007421389 -0.004613600 -0.002906692 0.004073262 0.002166158 -0.001650972 -0.004199030 0.000887009 0.002270765 0.002068342 -0.006577314 -0.004206916 0.003913546 -0.003195272 -0.006238488 0.005270260 -0.003117792 -0.006564871 -0.006821752 0.001983037 0.005165892 0.066405816 0.012898792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.316521357448 -978.316561306888 -0.000039949440 -978.316557418510 0.000003888378 -978.316562162533 -0.000004744023 -978.316562340202 -0.000000177668 -978.316562360734 -0.000000020533 -978.316562368459 -0.000000007724 -978.316562368644 -0.000000000186 -978.316562368608 0.000000000036 -978.316562368644 -0.000000000036 -978.316562369 10 9.741844163256e+02 -5.264307657974e+03 1.824010231346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786742 -18.786213 -18.768110 -18.745496 -14.107934 -14.101046 -14.069275 -14.054883 -14.027725 -14.022856 -10.028468 -10.017133 -10.009013 -9.988654 -9.980327 -9.970002 -9.961833 -9.959794 -9.946661 -1.042888 -0.976482 -0.948690 -0.937813 -0.932885 -0.919055 -0.896475 -0.865144 -0.821962 -0.764866 -0.718867 -0.710914 -0.655483 -0.637905 -0.628385 -0.597535 -0.562460 -0.555884 -0.543422 -0.529425 -0.500914 -0.490769 -0.480174 -0.467961 -0.461583 -0.453839 -0.439007 -0.431262 -0.424400 -0.410484 -0.394365 -0.391309 -0.379016 -0.357955 -0.351354 -0.345963 -0.340838 -0.321006 -0.306768 -0.291124 -0.289647 -0.287236 -0.277865 -0.270947 -0.255340 -0.247870 -0.241998 -0.232685 -0.229216 -0.224267 -0.209017 -0.112643 -0.065860 -0.051447 0.012278 0.017446 0.035783 0.050800 0.059700 0.065810 0.071638 0.085202 0.090150 0.094760 0.105491 0.119243 0.124337 0.128893 0.131332 0.139054 0.149552 0.154755 0.160022 0.162591 0.169439 0.187229 0.201266 0.202183 0.207066 0.214023 0.220952 0.228348 0.233525 0.239471 0.246916 0.256189 0.268518 0.277464 0.285308 0.293063 0.302253 0.307730 0.318519 0.322194 0.329777 0.333694 0.347137 0.355022 0.360792 0.370224 0.378202 0.382094 0.388602 0.401216 0.405833 0.407362 0.414191 0.422492 0.439410 0.464150 0.469293 0.477916 0.489477 0.499417 0.508624 0.524880 0.537554 0.551172 0.567681 0.580021 0.591387 0.601393 0.615551 0.621350 0.627912 0.644785 0.651618 0.653164 0.677853 0.692437 0.703343 0.730056 0.769634 0.779259 0.787453 0.797004 0.808343 0.816496 0.829933 0.837311 0.855063 0.880597 0.902508 0.932517 0.942516 0.950208 0.955815 0.973421 0.991882 1.008019 1.013108 1.021984 1.047589 1.056618 1.068476 1.099163 1.113223 1.121584 1.147058 1.160735 1.184109 1.198761 1.219466 1.266508 1.294146 1.306242 1.331846 1.373683 1.414689 1.447433 1.461872 1.532177 1.621958 1.721926 1.767438 1.817244 22.296396 22.404973 22.450735 22.495756 22.534879 22.560601 22.607725 22.631710 22.663886 31.361829 31.420750 31.454727 31.493410 31.516597 31.538629 41.463777 41.501095 41.534450 41.570774 29.117082 29.118017 29.119226 29.117365 22.043157 22.047513 22.046367 22.045658 22.046143 22.046161 15.956879 15.958743 15.952521 15.956602 15.958405 15.950016 15.958648 15.957798 15.958882 1.909142 2.263073 2.587920 1.843364 2.553938 2.537344 2.017811 2.155908 2.132732 1.987889 1.835609 1.870873 1.905988 1.766185 1.735765 1.696435 1.677369 1.580688 1.608547 1.564467 1.610569 1.675980 1.604860 1.556735 1.380817 1.638840 1.533588 1.665809 1.427514 1.486235 1.495986 1.394957 1.460433 1.481512 1.439498 1.893383 1.655725 2.164330 2.062640 2.102472 1.835457 2.042904 1.670961 2.164342 2.147878 2.277667 2.254281 1.812646 1.959484 2.295436 2.313036 2.069852 1.919116 2.056300 1.872779 1.864062 1.504850 2.232406 1.942183 1.929260 2.212294 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85928 0.95007 0.91651 1.04571 1.13839 1.21439 0.26451 0.32289 0.40205 1.13235 0.85944 0.94534 0.92181 1.15009 1.13957 1.14741 0.36024 0.37279 0.41221 1.13231 0.85946 0.94165 0.91179 1.10358 1.25250 1.09243 0.29522 0.47359 0.38269 1.13237 0.85950 0.94782 0.90646 1.08466 1.07231 1.27522 0.37445 0.29625 0.48576 1.15935 0.83075 0.84433 0.71804 0.99703 1.07121 0.96966 0.10071 0.31940 0.11578 1.16023 0.82978 0.92143 0.87898 1.02791 0.87702 0.86205 0.16745 0.23125 0.14909 1.16004 0.82993 0.91236 0.82074 0.84497 0.93040 1.05417 -0.00692 0.26713 0.26026 1.15978 0.83028 0.89023 0.74631 0.97804 0.94887 0.99578 0.00844 0.28158 0.18323 1.15973 0.83038 0.88539 0.73276 1.13418 0.89811 0.90472 0.29724 0.19938 0.02264 1.15906 0.83133 0.82273 0.74166 0.99392 1.12261 1.03739 0.20836 0.41502 0.26823 1.17446 0.81402 0.74443 0.59078 0.85839 0.81369 0.87530 0.06146 0.09438 0.16495 1.17444 0.81406 0.74247 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0.000023133 -0.000000786 0.000002352 -0.000019250 -0.000013029 -0.000004897 -0.000009180 256.1340999999999 AuxInfo=1/0/N:15,19,14,17,12,11,18,16,13,10,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;;;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s8;s7s16;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000251928 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H12N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1340999999999 0 1 AuxInfo=1/0/N:15,19,14,17,12,11,18,16,13,10,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;;;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s8;s7s16;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16659.inp" -scrdir="/scratch/" chk=000251928-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 000251928 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 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 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| 0.000362 0.000106 0.062526 0.021880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.709070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.7964224795 214 504 214 70 70 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1340999999999 AuxInfo=1/0/N:15,19,14,17,12,11,18,16,13,10,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;;;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s8;s7s16;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101062 0.000000 3.295934 3.761413 0.000000 3.770745 4.124561 4.051318 0.000000 2.403615 3.645394 3.435150 5.805269 0.000000 3.100505 4.413434 2.799523 5.997414 1.420741 0.000000 4.214313 5.625810 3.991566 7.284831 2.245945 1.341221 0.000000 4.006691 5.035762 5.908488 7.683611 2.483888 3.624678 3.629322 0.000000 5.995780 7.264990 7.301621 9.721142 4.082691 4.554740 3.767380 2.466988 0.000000 6.737894 8.184889 7.114454 10.203152 4.668427 4.387765 3.123910 4.246422 2.358026 0.000000 2.417792 1.467801 2.506091 4.149850 2.518203 3.016872 4.280615 4.466356 6.445199 7.041833 0.000000 2.445018 2.522757 1.454440 3.066115 3.274577 3.263248 4.598020 5.545886 7.355138 7.624210 1.560506 0.000000 1.459796 2.384404 3.226299 4.634305 1.477345 2.525437 3.641574 3.183786 5.277411 6.121210 1.548018 2.450428 0.000000 1.502431 3.113592 2.511872 2.483944 3.390191 3.614186 4.873691 5.390412 7.283472 7.727429 2.436070 1.548334 2.423586 0.000000 2.452850 3.321435 3.800085 1.470686 4.664922 5.101669 6.360294 6.330441 8.435752 9.115671 3.315933 2.596174 3.422023 1.542039 0.000000 3.428309 4.685835 4.765897 7.060464 1.381583 2.287800 2.312664 1.364854 2.727995 3.709025 3.762312 4.649993 2.581293 4.638943 5.822209 0.000000 4.374161 5.773066 5.002577 7.861738 2.215766 2.207478 1.398263 2.486546 2.407485 2.453388 4.635279 5.285105 3.670206 5.387637 6.743394 1.423584 0.000000 5.638183 7.028957 6.419610 9.230741 3.559201 3.621474 2.594991 2.883417 1.372606 1.363734 5.986638 6.709178 4.954363 6.750744 8.059834 2.433997 1.431745 0.000000 5.267835 6.368616 7.020293 8.995373 3.604492 4.478415 4.080315 1.366693 1.371506 3.603203 5.760022 6.807910 4.510713 6.654636 7.640446 2.257171 2.707584 2.359282 0.000000 3.335857 2.139778 2.595796 5.069858 2.620336 2.861661 3.988536 4.557533 6.280281 6.693903 1.106785 2.209797 2.224473 3.378883 4.371645 3.751143 4.419269 5.732607 5.734744 0.000000 3.338858 2.668858 2.046048 2.632321 4.326999 4.308438 5.631163 6.527480 8.404144 8.676723 2.222280 1.102815 3.385940 2.193249 2.653329 5.692760 6.349253 7.772065 7.815684 2.770436 0.000000 2.099809 2.426027 4.284587 5.196909 2.076310 3.391509 4.316023 2.768512 5.132401 6.377755 2.210193 3.370814 1.103001 3.238944 3.883385 2.672201 4.003035 5.098301 4.133425 2.818878 4.161893 0.000000 2.112826 4.180453 2.548350 2.786872 3.791127 3.687520 4.826373 5.865003 7.497806 7.679244 3.320368 2.186139 3.183757 1.106145 2.200388 4.985189 5.499069 6.837447 7.026934 4.108180 2.800055 4.087744 0.000000 2.652784 4.145269 4.633504 2.145377 5.045225 5.568436 6.728132 6.433257 8.509755 9.290777 4.145863 3.537300 3.878683 2.179040 1.108093 6.048173 6.992288 8.222002 7.684977 5.228400 3.732485 4.209117 2.544108 0.000000 2.723425 2.612119 4.207200 2.058015 4.729916 5.377490 6.655338 6.185985 8.452033 9.336401 3.069523 2.806784 3.316779 2.179381 1.100701 5.835317 6.904790 8.196226 7.535970 4.135764 2.745544 3.528533 3.106073 1.797447 0.000000 3.892922 0.990276 3.885686 4.104454 4.439641 5.016123 6.252690 5.955744 8.116514 8.913031 2.021050 2.720679 3.264303 3.576060 3.641178 5.537959 6.531312 7.813436 7.268235 2.434482 2.478665 3.407114 4.594995 4.590299 2.913643 0.000000 3.125819 4.029821 1.008362 4.762828 2.718262 1.844192 2.990221 5.193773 6.391647 6.114055 2.601646 2.023114 2.917687 2.786246 4.258199 3.961679 4.049599 5.453083 6.213643 2.561100 2.889021 3.998937 2.749523 4.952246 4.665132 4.343793 0.000000 4.063235 4.927831 4.149888 0.990612 6.102225 6.129193 7.354693 8.059246 9.952625 10.271242 4.725311 3.450593 5.087860 2.721919 2.027699 7.349256 8.023181 9.381824 9.321530 5.603999 3.136727 5.755867 2.614330 2.398647 2.889688 4.954074 4.831493 0.000000 5.974588 6.931742 7.970224 9.661181 4.536090 5.519628 5.173227 2.091538 2.089613 4.446282 6.510318 7.635473 5.248943 7.414528 8.259769 3.252378 3.800967 3.324148 1.093832 6.536048 8.605782 4.685467 7.849008 8.234239 8.070684 7.845230 7.207888 10.033574 0.000000 6.816325 8.290996 6.766755 10.076898 4.782803 4.196630 2.858089 4.865633 3.287372 1.018323 7.038664 7.456076 6.256829 7.639905 9.098068 4.076696 2.676252 2.076510 4.431034 6.639617 8.483049 6.675037 7.491508 9.328355 9.397581 8.952720 5.764700 10.081070 5.351685 0.000000 7.612416 9.046266 8.127009 11.148831 5.566902 5.384645 4.138245 4.797443 2.537017 1.019004 7.961794 8.601962 6.992116 8.666980 10.021582 4.490987 3.361731 2.056993 3.901150 7.613565 9.657914 7.152973 8.629467 10.150890 10.217646 9.795492 7.128128 11.223295 4.551090 1.770617 0.000000 C9H12N6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1340999999999 AuxInfo=1/0/N:15,19,14,17,12,11,18,16,13,10,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,11.2,12.2,13.2,14.2/rA:31OOOONN2N2N2N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s6;;;;s2;s3s11;s1s5s11;s1s12;s4s14;s5s8;s7s16;s9s10s17;s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9318595 0.1968661 0.1819941 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= 9591 NPrTT= 49890 LenC2= 8409 LenP2D= 27668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.66D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -978.044801370838 -977.583282482214 0.461518888624 -978.184280803296 -0.600998321082 -978.293963065751 -0.109682262455 -978.300105410804 -0.006142345052 -978.314152601867 -0.014047191064 -978.316398220628 -0.002245618761 -978.316495069536 -0.000096848908 -978.316589685308 -0.000094615772 -978.316594869132 -0.000005183824 -978.316519491374 0.000075377759 -978.316519187722 0.000000303652 -978.316519985556 -0.000000797834 -978.316520004904 -0.000000019348 -978.316520061085 -0.000000056181 -978.316520063945 -0.000000002859 -978.316520064243 -0.000000000298 -978.316520064288 -0.000000000045 -978.316520064267 0.000000000021 -978.316520064 19 9.741845349871e+02 -5.264307769882e+03 1.824010292351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 4.46D+02 1.42D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 2.83D+02 3.26D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 1.11D+00 1.28D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 1.16D-03 3.58D-03. 82 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 2.93D-07 5.88D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 3.37D-11 6.04D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 3.08D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.270 -0.684 149.022 7.075 -1.145 91.539 392.046 -10.199 328.531 25.194 -1.950 147.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2156.200S Thu Feb 8 10:45:18 2018 -18.78675 -18.78621 -18.76812 -18.74548 -14.10793 -14.10105 -14.06928 -14.05488 -14.02773 -14.02286 -10.02847 -10.01713 -10.00901 -9.98865 -9.98032 -9.97000 -9.96183 -9.95980 -9.94666 -1.04289 -0.97648 -0.94869 -0.93781 -0.93289 -0.91904 -0.89647 -0.86514 -0.82196 -0.76487 -0.71886 -0.71092 -0.65548 -0.63791 -0.62838 -0.59754 -0.56246 -0.55588 -0.54342 -0.52942 -0.50091 -0.49077 -0.48017 -0.46796 -0.46158 -0.45384 -0.43901 -0.43126 -0.42440 -0.41048 -0.39436 -0.39131 -0.37902 -0.35796 -0.35136 -0.34596 -0.34084 -0.32101 -0.30677 -0.29113 -0.28965 -0.28724 -0.27786 -0.27094 -0.25534 -0.24787 -0.24200 -0.23268 -0.22922 -0.22427 -0.20901 -0.11264 -0.06586 -0.05145 0.01228 0.01744 0.03579 0.05080 0.05969 0.06581 0.07164 0.08520 0.09016 0.09476 0.10549 0.11924 0.12434 0.12889 0.13133 0.13907 0.14956 0.15476 0.16001 0.16260 0.16945 0.18723 0.20127 0.20218 0.20706 0.21402 0.22097 0.22836 0.23352 0.23949 0.24693 0.25620 0.26850 0.27746 0.28533 0.29304 0.30224 0.30776 0.31852 0.32222 0.32979 0.33368 0.34715 0.35503 0.36079 0.37024 0.37820 0.38209 0.38863 0.40121 0.40583 0.40734 0.41419 0.42248 0.43942 0.46415 0.46933 0.47791 0.48947 0.49942 0.50862 0.52488 0.53756 0.55114 0.56769 0.58002 0.59138 0.60140 0.61557 0.62136 0.62794 0.64477 0.65162 0.65317 0.67787 0.69244 0.70334 0.73010 0.76965 0.77927 0.78745 0.79701 0.80835 0.81650 0.82994 0.83731 0.85506 0.88060 0.90251 0.93252 0.94254 0.95021 0.95580 0.97343 0.99189 1.00804 1.01311 1.02198 1.04760 1.05664 1.06849 1.09918 1.11323 1.12159 1.14708 1.16073 1.18410 1.19878 1.21947 1.26651 1.29415 1.30624 1.33186 1.37369 1.41470 1.44744 1.46187 1.53215 1.62197 1.72192 1.76741 1.81725 22.29640 22.40497 22.45074 22.49576 22.53488 22.56060 22.60772 22.63171 22.66389 31.36183 31.42075 31.45473 31.49341 31.51660 31.53863 41.46377 41.50110 41.53445 41.57079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.246258 -0.441340 -0.445261 -0.434812 -0.126141 -0.105242 -0.073087 -0.022464 -0.064527 -0.600312 -0.191856 -0.171778 -0.111078 -0.101566 -0.377256 0.178714 -0.132942 0.217576 -0.332509 0.270387 0.275218 0.296459 0.260339 0.217074 0.253746 0.354138 0.362729 0.341583 0.253173 0.352547 0.344749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N N N N C C C C C C C C C -0.246258 -0.087202 -0.082532 -0.093230 -0.126141 -0.105242 -0.073087 -0.022464 -0.064527 0.096985 0.078530 0.103440 0.185381 0.158772 0.093563 0.178714 -0.132942 0.217576 -0.079336 0.00000 -1.22061419e+00 4.92821080e-01 1.18791389e-02 2.23270148e+02 -6.83684625e-01 1.49022308e+02 7.07521811e+00 -1.14488212e+00 9.15393999e+01 -14.4455 -3.6389 -0.0006 -0.0003 0.0006 6.6685 29.4689 34.6861 62.2709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2404 34.5286 62.2588 84.9448 119.8412 141.5736 143.1922 186.9121 197.1307 213.5709 235.2136 265.3437 277.3789 297.6282 313.2782 315.0018 358.2677 375.7704 416.6691 464.7719 505.6459 526.4803 542.4067 543.5928 559.7684 565.0533 626.0674 658.4164 677.9990 694.0997 698.9773 714.4696 748.9090 770.7637 806.7950 829.5909 863.1410 871.6735 920.5947 944.4044 948.8378 956.7947 962.5070 974.5896 1005.9392 1028.3954 1038.4316 1056.2312 1057.1950 1075.6048 1154.3381 1168.0928 1187.3342 1200.9770 1210.7346 1230.6527 1239.6757 1275.4362 1281.1576 1289.5254 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0.4341 0.5057 0.7944 1.3671 0.7477 0.2238 0.5584 0.7094 0.2335 2.1934 1.5961 2.2006 2.0628 0.8079 0.4591 1.9902 1.7515 4.5544 1.0817 3.4509 1.8593 1.9978 0.7625 1.8513 2.2900 1.3130 1.9880 2.5328 2.9633 3.3441 1.6852 2.0404 1.1004 1.0956 1.1816 2.8925 3.7925 1.7198 2.4696 1.3269 1.1642 1.9376 1.1798 2.3211 3.8855 1.6196 1.4471 1.5676 1.3549 1.8095 1.7976 5.5772 3.1147 1.5959 1.3751 12.2197 2.9662 3.7510 5.6356 5.8381 5.8720 6.0085 6.0559 6.2472 6.4855 6.5795 7.6794 7.9754 8.0254 8.8468 1.0325 0.3728 3.8523 5.1571 0.6174 5.4637 6.6496 4.9457 3.0510 4.8403 4.3921 10.7782 0.3539 67.6216 235.2414 23.0173 29.8377 4.1431 13.6934 8.3331 2.3783 22.7685 101.5135 17.5594 3.1390 147.4524 2.6183 56.5681 2.3329 23.9381 48.8098 66.4802 45.7188 32.2752 7.7666 11.9969 9.0099 44.5682 119.6965 10.7889 50.4540 205.4708 20.4483 64.1163 64.9525 40.0479 55.9716 29.4210 6.2483 17.7160 4.1096 27.2743 5.6375 8.1604 63.1053 70.7662 8.7344 13.7086 5.6464 10.7674 42.2841 117.4000 18.8290 22.6638 13.7855 6.0907 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