Gaussian 09 GINC-KIMIK2025 CBGUSER 000266934 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.12009999999987 0 1 AuxInfo=1/0/N:14,16,13,17,12,10,15,18,11,8,9,7,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,17.1/rA:32OOOOO1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s8;s6s7;s7s15;s5s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28410.inp" -scrdir="/scratch/" chk=000266934.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 000266934 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 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 11 13 10 25 12 26 14 28 18 11 15 16 16 17 15 29 30 18 31 32 11 12 19 20 13 21 14 22 23 24 17 27 18 1.4362 1.4522 1.4269 0.9832 1.4262 1.0046 1.4465 0.9797 1.2342 1.4702 1.4165 1.4471 1.3269 1.4076 1.3834 1.0068 1.0322 1.3855 1.0075 1.0061 1.5542 1.5522 1.1124 1.1173 1.5523 1.1102 1.5342 1.1129 1.1059 1.1044 1.4149 1.0868 1.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 12 14 11 11 15 16 15 15 29 18 18 31 2 2 2 11 11 12 1 1 1 6 6 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 23 6 6 8 6 6 7 7 7 15 5 5 9 1 2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 13 25 26 28 15 16 16 17 29 30 30 31 32 32 11 12 19 12 19 19 6 10 20 10 20 20 10 13 21 13 21 21 12 14 22 14 22 22 13 23 24 23 24 24 8 17 17 7 27 27 15 18 18 9 17 17 111.4115 110.3028 110.214 109.8733 126.8463 126.683 105.6971 107.0215 119.363 114.2144 114.9129 122.0671 120.0522 117.8329 104.3347 110.8206 110.3208 104.8736 114.4975 111.6619 109.0684 106.9061 104.1532 111.1379 111.6692 113.4753 104.0538 113.6586 108.852 105.7849 112.4654 111.8033 107.0554 106.834 103.6713 115.0943 111.9165 111.3794 104.4678 109.3147 109.673 112.3307 111.2864 109.6282 126.0203 105.9975 127.8397 111.1476 121.1615 127.6818 110.0715 125.7731 124.1372 120.1251 121.6548 118.2198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 25 25 25 26 26 26 28 28 28 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 29 29 30 30 31 31 32 32 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 21 21 21 1 1 1 12 12 12 22 22 22 6 6 8 8 7 7 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 6 10 20 12 14 22 11 12 19 10 13 21 13 23 24 1 10 20 1 10 20 8 17 8 17 7 27 7 27 6 27 15 18 6 17 6 17 5 17 5 17 1 6 20 1 6 20 1 6 20 3 13 21 3 13 21 3 13 21 1 14 22 1 14 22 1 14 22 4 23 24 4 23 24 4 23 24 7 18 7 18 5 9 5 9 99.4081 -20.8466 -141.246 14.5953 -109.2052 133.048 -164.0603 83.5674 -40.6236 -166.2171 -51.6461 73.6693 175.8396 -63.7475 56.4723 85.2196 -157.1656 -29.3454 -83.2406 34.3743 162.1944 2.9906 -172.9372 173.3978 -2.53 172.6792 -8.3436 2.2514 -178.7714 -0.9692 -179.8634 -0.7058 177.7913 30.4215 -154.5373 171.956 -13.0028 178.4485 -1.3391 1.0194 -178.7682 -98.3601 142.7193 15.8838 18.2202 -100.7003 132.4641 140.9535 22.0329 -104.8026 -137.4132 102.5443 -19.7703 110.5586 -9.4839 -131.7985 -13.9907 -134.0332 103.6523 -115.7896 2.7762 131.2613 -2.2519 116.3138 -115.201 120.4849 -120.9494 7.5358 174.4601 56.0836 -67.2678 55.7708 -62.6058 174.0429 -72.9812 168.6422 45.2909 2.0823 -176.4445 -173.7469 7.7263 -175.5416 4.2426 2.7528 -177.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8366 LenP2D= 27633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.63D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00353 0.00499 0.00794 0.00988 0.01043 0.01128 0.01293 0.01385 0.01548 0.01719 0.01774 0.01868 0.01897 0.01899 0.02205 0.02351 0.03407 0.03850 0.04224 0.04518 0.04871 0.05047 0.05252 0.05717 0.05934 0.06271 0.06642 0.06767 0.06939 0.07632 0.08122 0.08587 0.10521 0.11061 0.13148 0.13797 0.14389 0.15472 0.15677 0.15971 0.16008 0.16046 0.16385 0.16619 0.18072 0.19124 0.19657 0.21500 0.23178 0.23872 0.24044 0.24962 0.25125 0.25265 0.25490 0.26335 0.27567 0.28602 0.30932 0.31962 0.32269 0.32456 0.32592 0.33028 0.33188 0.35024 0.35342 0.35853 0.36407 0.37385 0.37781 0.39148 0.40523 0.41432 0.41731 0.42199 0.42988 0.43650 0.45991 0.46354 0.46755 0.47033 0.47600 0.49488 0.50839 0.51545 0.54948 0.58816 0.82257 RFO step: Lambda=-2.33466036D-06. 1 2 3 0.00232636 0.00000274 0.00000000 0.00000335 0.00000285 0.00000285 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 2.79602 2.81040 2.76753 1.87137 2.76100 1.89722 2.80889 1.86698 2.43354 2.76626 2.65307 2.69109 2.52449 2.67326 2.59774 1.92527 1.94412 2.60839 1.92891 1.92227 2.91114 2.93850 2.08935 2.08456 2.96458 2.09475 2.90897 2.08374 2.09007 2.08806 2.65976 2.05349 2.76171 1.89451 1.90489 1.86493 1.92823 2.13352 2.28616 1.86349 1.85092 2.11417 1.97113 2.09990 2.07384 2.08841 2.12069 1.82745 1.96262 1.94780 1.82993 1.97883 1.91360 1.94988 1.83566 1.83921 2.00096 1.90003 1.93102 1.87399 1.99142 1.92254 1.82978 1.92628 1.91703 1.86419 1.89600 1.85288 1.98051 1.94164 1.92266 1.84775 1.92700 1.93126 1.92567 1.91340 1.91777 2.18288 1.84619 2.25352 1.94061 2.12992 2.21131 1.92311 2.19349 2.16645 2.15037 2.11834 2.01447 1.65254 -0.52861 -2.56997 0.30420 -1.83824 2.37760 -3.12673 1.17950 -0.97938 -2.81287 -0.79327 1.37213 2.93410 -1.26483 0.86221 1.27386 -2.92323 -0.75007 -1.87450 0.21160 2.38476 0.00113 3.10842 -3.13512 -0.02784 -3.10817 0.08569 0.02744 -3.06188 -0.01469 3.07164 -0.00356 -3.12772 -0.48921 2.69494 3.11263 0.01360 3.13391 -0.01235 0.01598 -3.13027 -1.53178 2.60264 0.44596 0.53742 -1.61135 2.51515 2.62425 0.47548 -1.68120 -2.53161 1.62749 -0.43581 1.77614 -0.34794 -2.41124 -0.35382 -2.47790 1.74198 -2.00640 0.08233 2.26209 0.03887 2.12760 -1.97583 2.10844 -2.08602 0.09374 3.04356 0.95842 -1.15594 0.97305 -1.11208 3.05674 -1.21688 2.98117 0.86680 0.02008 -3.13861 3.12548 -0.03321 3.14011 0.00309 0.01828 -3.11874 0.00016 0.00002 0.00015 -0.00010 -0.00006 -0.00005 0.00008 -0.00007 0.00005 -0.00014 -0.00020 0.00034 -0.00028 -0.00005 -0.00016 0.00000 0.00014 0.00008 -0.00007 0.00007 0.00002 0.00002 -0.00006 -0.00002 0.00009 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00022 0.00004 -0.00016 0.00001 0.00002 0.00020 0.00000 0.00022 -0.00017 -0.00005 0.00013 -0.00003 -0.00014 0.00016 0.00023 -0.00008 -0.00015 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00011 -0.00001 -0.00004 -0.00016 0.00007 0.00004 -0.00007 0.00007 0.00003 0.00005 -0.00005 -0.00002 -0.00004 -0.00003 0.00001 0.00010 0.00002 -0.00006 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00019 0.00004 -0.00023 -0.00003 -0.00007 0.00010 -0.00009 0.00025 -0.00016 -0.00021 0.00006 0.00016 -0.00016 -0.00002 -0.00004 -0.00001 -0.00008 0.00000 0.00001 0.00003 0.00000 -0.00008 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 0.00000 0.00002 0.00003 0.00005 -0.00002 0.00003 -0.00006 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00005 -0.00003 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 -0.00006 0.00005 0.00000 0.00007 0.00002 -0.00002 -0.00001 -0.00001 -0.00009 -0.00005 0.00005 -0.00004 -0.00002 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00010 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00002 0.00005 0.00000 0.00020 0.00004 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0.00053 0.00035 0.00042 -0.00094 -0.00095 -0.00087 -0.00085 -0.00086 -0.00078 -0.00092 -0.00093 -0.00085 -0.00059 -0.00041 -0.00019 -0.00002 0.00034 0.00006 0.00013 -0.00014 0.00045 0.00028 0.00026 -0.00018 -0.00039 -0.00015 0.00030 -0.00013 0.00012 -0.00020 -0.00022 0.00078 -0.00039 -0.00002 -0.00051 -0.00011 0.00042 0.00014 -0.00013 0.00005 0.00028 0.00014 -0.00014 -0.00006 -0.00024 -0.00002 -0.00016 -0.00003 -0.00010 -0.00004 0.00049 0.00001 -0.00053 -0.00009 0.00036 0.00053 0.00005 0.00031 -0.00016 -0.00016 0.00038 -0.00004 -0.00118 0.00124 0.00121 -0.00038 -0.00075 -0.00029 -0.00054 -0.00008 -0.00014 0.00034 0.00066 0.00030 -0.00038 -0.00049 -0.00015 0.00046 0.00021 0.00012 -0.00009 0.00015 0.00014 -0.00064 0.00028 -0.00012 0.00022 -0.00054 -0.00020 0.00049 0.00011 -0.00016 -0.00024 -0.00007 0.00008 0.00010 0.00028 0.00090 0.00022 -0.00110 -0.00011 -0.00020 0.00020 -0.00032 0.00088 -0.00058 -0.00080 0.00010 0.00070 -0.00119 -0.00094 -0.00078 0.00068 0.00087 0.00091 0.00145 0.00202 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-0.00068 -0.00035 -0.00073 -0.00046 -0.00014 -0.00051 -0.00111 -0.00079 -0.00117 -0.00073 -0.00137 0.00000 -0.00063 0.00071 -0.00029 0.00145 0.00046 2.79648 2.81062 2.76783 1.87119 2.76068 1.89709 2.80916 1.86684 2.43366 2.76597 2.65280 2.69193 2.52407 2.67322 2.59724 1.92515 1.94458 2.60854 1.92877 1.92233 2.91137 2.93862 2.08921 2.08452 2.96443 2.09473 2.90882 2.08371 2.08998 2.08801 2.66030 2.05354 2.76116 1.89447 1.90526 1.86565 1.92832 2.13404 2.28576 1.86336 1.85129 2.11418 1.97000 2.10114 2.07510 2.08800 2.11990 1.82717 1.96218 1.94778 1.82972 1.97907 1.91425 1.95026 1.83518 1.83886 2.00059 1.90062 1.93122 1.87408 1.99149 1.92268 1.82984 1.92558 1.91730 1.86403 1.89603 1.85246 1.98045 1.94211 1.92275 1.84766 1.92676 1.93122 1.92570 1.91350 1.91801 2.18383 1.84638 2.25240 1.94051 2.12960 2.21160 1.92283 2.19437 2.16584 2.14955 2.11844 2.01519 1.65095 -0.52965 -2.57086 0.30454 -1.83775 2.37820 -3.12590 1.18094 -0.97844 -2.81407 -0.79428 1.37164 2.93273 -1.26634 0.86080 1.27290 -2.92480 -0.75118 -1.87793 0.20756 2.38118 0.00003 3.10796 -3.13428 -0.02635 -3.10783 0.08855 0.02560 -3.06120 -0.01334 3.07030 -0.00393 -3.12743 -0.48830 2.69500 3.11297 0.01310 3.13471 -0.01053 0.01346 -3.13178 -1.52976 2.60476 0.44741 0.53872 -1.60994 2.51589 2.62635 0.47768 -1.67967 -2.53329 1.62565 -0.43766 1.77512 -0.34913 -2.41244 -0.35536 -2.47961 1.74027 -2.00606 0.08257 2.26278 0.03941 2.12803 -1.97494 2.10832 -2.08624 0.09397 3.04288 0.95807 -1.15668 0.97260 -1.11222 3.05622 -1.21800 2.98038 0.86563 0.01935 -3.13998 3.12549 -0.03384 3.14082 0.00280 0.01973 -3.11828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000083 0.009271 0.002327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.826038e-06 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 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 11 13 10 25 12 26 14 28 18 11 15 16 16 17 15 29 30 18 31 32 11 12 19 20 13 21 14 22 23 24 17 27 18 1.4796 1.4872 1.4645 0.9903 1.4611 1.004 1.4864 0.988 1.2878 1.4638 1.4039 1.4241 1.3359 1.4146 1.3747 1.0188 1.0288 1.3803 1.0207 1.0172 1.5405 1.555 1.1056 1.1031 1.5688 1.1085 1.5394 1.1027 1.106 1.105 1.4075 1.0867 1.4614 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 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 11 10 12 14 11 11 15 16 15 15 29 18 18 31 2 2 2 11 11 12 1 1 1 6 6 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 23 6 6 8 6 6 7 7 7 15 5 5 9 1 2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 13 25 26 28 15 16 16 17 29 30 30 31 32 32 11 12 19 12 19 19 6 10 20 10 20 20 10 13 21 13 21 21 12 14 22 14 22 22 13 23 24 23 24 24 8 17 17 7 27 27 15 18 18 9 17 17 108.5476 109.1424 106.8525 110.4793 122.2415 130.9876 106.7701 106.0502 121.1329 112.9376 120.3154 118.8221 119.657 121.5066 104.7053 112.4501 111.601 104.847 113.3785 109.6412 111.7201 105.1755 105.3791 114.6465 108.8637 110.6395 107.3716 114.0998 110.1535 104.8384 110.3678 109.8378 106.8102 108.6326 106.1624 113.4749 111.2478 110.1602 105.8685 110.409 110.6533 110.3326 109.6295 109.8803 125.0695 105.779 129.1173 111.1885 122.0357 126.6986 110.1859 125.6776 124.1285 123.2072 121.3719 115.4204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 13 13 13 11 11 11 25 25 25 26 26 26 28 28 28 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 29 29 30 30 31 31 32 32 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 21 21 21 1 1 1 12 12 12 22 22 22 6 6 8 8 7 7 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 6 10 20 12 14 22 11 12 19 10 13 21 13 23 24 1 10 20 1 10 20 8 17 8 17 7 27 7 27 6 27 15 18 6 17 6 17 5 17 5 17 1 6 20 1 6 20 1 6 20 3 13 21 3 13 21 3 13 21 1 14 22 1 14 22 1 14 22 4 23 24 4 23 24 4 23 24 7 18 7 18 5 9 5 94.6836 -30.287 -147.2484 17.4291 -105.3233 136.2266 -179.1486 67.5804 -56.1142 -161.1656 -45.4507 78.6173 168.1114 -72.4694 49.4011 72.9867 -167.4886 -42.9756 -107.4011 12.1235 136.6366 0.0649 178.0992 -179.6293 -1.5951 -178.0852 4.9095 1.5721 -175.4331 -0.8414 175.9921 -0.2038 -179.2052 -28.0299 154.4085 178.3405 0.779 179.5596 -0.7075 0.9158 -179.3514 -87.7643 149.1204 25.5513 30.7918 -92.3235 144.1074 150.3584 27.2432 -96.3259 -145.0508 93.2485 -24.97 101.7652 -19.9354 -138.1539 -20.2725 -141.9731 99.8083 -114.958 4.7171 129.6082 2.2272 121.9023 -113.2066 120.8046 -119.5203 5.3708 174.3829 54.9134 -66.2307 55.7519 -63.7176 175.1382 -69.7223 170.8082 49.664 1.1506 -179.8293 179.0769 -1.903 179.915 0.1769 1.0473 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.12009999999987 AuxInfo=1/0/N:14,16,13,17,12,10,15,18,11,8,9,7,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,17.1/rA:32OOOOO1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s8;s6s7;s7s15;s5s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.123831 0.000000 3.423079 3.492485 0.000000 3.624105 5.280367 2.637167 0.000000 6.013887 7.542492 7.647206 8.188535 0.000000 2.367212 3.570792 3.621116 4.710228 4.260645 0.000000 4.294235 5.564715 4.394694 5.271348 3.661478 2.289217 0.000000 3.626266 5.128746 6.045938 6.668284 2.874615 2.494958 3.654746 0.000000 6.642559 8.157042 7.326392 7.837549 2.271400 4.684086 2.943403 4.462656 0.000000 2.403449 1.426909 2.349142 4.225976 6.701443 2.494988 4.295670 4.554401 7.037647 0.000000 1.436211 2.355810 3.302804 4.426511 5.481127 1.470162 3.698526 3.112729 6.131407 1.554223 0.000000 2.416807 2.453541 1.426199 2.871507 7.549550 3.325525 4.791754 5.487792 7.650646 1.552190 2.462397 0.000000 1.452223 3.321770 2.494095 2.356934 7.103926 3.218526 4.744628 4.965500 7.362428 2.475850 2.386312 1.552306 0.000000 2.398585 4.699644 2.777301 1.446525 6.922785 3.557324 4.365848 5.289407 6.830680 3.590693 3.331130 2.604521 1.534209 0.000000 3.263185 4.724197 4.994466 5.788922 2.907710 1.416488 2.313098 1.383365 3.768189 3.835370 2.581745 4.700335 4.357177 4.509499 0.000000 3.268068 4.335771 3.179516 4.350991 4.545476 1.447143 1.326931 3.627968 4.228925 3.008824 2.607206 3.483322 3.592294 3.469133 2.282509 0.000000 4.302517 5.769362 5.338987 6.071677 2.357716 2.261198 1.407648 2.513370 2.444805 4.691719 3.692631 5.405440 5.136691 4.923078 1.414886 2.199039 0.000000 5.606367 7.132378 6.772685 7.355663 1.234176 3.675476 2.555328 3.090694 1.385511 6.123508 5.056281 6.862278 6.511577 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85935 0.94520 0.89524 1.07849 1.22919 1.12992 0.24298 0.37513 0.33347 1.13228 0.85949 0.94099 0.91149 1.27824 1.05524 1.13115 0.46808 0.32720 0.34127 1.13225 0.85956 0.93501 0.91415 1.25412 1.02609 1.19158 0.46848 0.24520 0.44620 1.13227 0.85961 0.93578 0.90622 1.16659 1.02370 1.27583 0.42135 0.26255 0.50113 1.13239 0.85935 0.96165 0.84402 1.21397 1.14676 1.06429 0.38271 0.35794 0.33838 1.15925 0.83095 0.82992 0.70784 0.97135 1.02195 1.07875 0.09622 0.19625 0.29327 1.15978 0.83031 0.88420 0.76450 0.92610 1.06042 0.93041 -0.01519 0.30534 0.24180 1.15912 0.83125 0.82533 0.75791 1.04976 0.98904 1.10052 0.28577 0.20040 0.40418 1.15910 0.83131 0.82546 0.72015 1.00796 1.02392 1.12418 0.22944 0.27856 0.43060 1.17442 0.81398 0.74793 0.58557 0.86909 0.75076 0.94128 0.04666 0.00871 0.22126 1.17448 0.81399 0.75452 0.58153 0.81036 0.90228 0.81626 0.03961 0.15137 0.08411 1.17443 0.81403 0.74811 0.55727 0.93603 0.79946 0.82592 0.21720 0.04734 0.04756 1.17445 0.81393 0.75219 0.53342 0.80253 0.85358 0.89984 0.05215 0.04746 0.10880 1.17441 0.81416 0.75055 0.62725 0.81792 0.84224 0.93399 0.12328 0.10072 0.22048 1.17436 0.81415 0.76874 0.24831 0.83209 0.89536 0.82746 0.01884 0.08973 0.05991 1.17438 0.81418 0.77375 0.47063 0.93756 0.77889 0.86037 0.14527 0.14328 0.19818 1.17418 0.81413 0.74629 0.39600 0.89580 0.86848 0.88244 0.00392 0.14400 0.19028 1.17449 0.81401 0.79342 0.19203 0.90438 0.82422 0.78825 0.14728 0.05793 0.11376 0.50927 0.21875 0.50667 0.23668 0.51448 0.23208 0.51406 0.23661 0.51372 0.22052 0.51625 0.25076 0.48870 0.15766 0.46018 0.15748 0.50526 0.15913 0.48788 0.13934 0.50365 0.20411 0.47016 0.16479 0.49346 0.17551 0.49644 0.18354 4.6761 -0.7203 -1.2147 4.8847 -104.7994 -87.7493 -107.6872 -1.4846 2.2327 -6.3042 -4.7208 12.3294 -7.6086 -1.4846 2.2327 -6.3042 2.5149 -44.7882 -1.3131 -17.6681 -52.5863 -30.3472 5.9061 13.4053 2.4491 -33.4363 -4379.3208 -1076.7161 -661.6817 59.1757 286.9523 -303.5866 2.6305 178.1675 -38.8257 -666.5763 -848.6209 -250.3713 -23.6396 21.1067 -51.2967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.12009999999987 AuxInfo=1/0/N:14,16,13,17,12,10,15,18,11,8,9,7,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,17.1/rA:32OOOOO1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s8;s6s7;s7s15;s5s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029201 0.000000 3.484882 3.657235 0.000000 3.728484 5.328684 2.668532 0.000000 5.846429 7.632827 7.503067 7.964773 0.000000 2.436201 3.657313 3.500513 4.706536 4.270695 0.000000 4.533860 5.649877 4.399042 5.593271 3.714768 2.277676 0.000000 3.304784 5.104305 5.798913 6.330766 2.879019 2.465470 3.655946 0.000000 6.675602 8.187581 7.201558 7.898328 2.347459 4.617373 2.880640 4.459766 0.000000 2.399102 1.464513 2.430910 4.297160 6.753794 2.529188 4.368292 4.484373 7.043727 0.000000 1.479589 2.379784 3.271278 4.471720 5.413094 1.463839 3.707231 2.976872 6.047138 1.540508 0.000000 2.454043 2.510395 1.461059 2.899597 7.438993 3.269711 4.864152 5.264678 7.589030 1.554986 2.453318 0.000000 1.487201 3.270265 2.543152 2.414600 6.912118 3.220621 4.977200 4.638297 7.377484 2.475586 2.408493 1.568786 0.000000 2.458511 4.690794 2.781972 1.486400 6.662471 3.546485 4.706187 4.895751 6.887594 3.626805 3.343314 2.598978 1.539362 0.000000 3.156580 4.782241 4.821066 5.633444 2.922319 1.403943 2.314369 1.374665 3.728528 3.843084 2.511309 4.576985 4.211806 4.320886 0.000000 3.550245 4.408284 3.194702 4.698610 4.583333 1.424065 1.335904 3.602415 4.173091 3.068601 2.627803 3.569099 3.865317 3.849982 2.269966 0.000000 4.345765 5.838561 5.237168 6.105868 2.398678 2.242041 1.414630 2.512394 2.402672 4.731992 3.648598 5.364044 5.149241 4.950011 1.407487 2.197909 0.000000 5.573929 7.206177 6.650918 7.301435 1.287773 3.655890 2.559000 3.098257 1.380300 6.165331 4.995591 6.794059 6.453114 6.123554 2.534743 3.613255 1.461436 0.000000 3.344972 2.135284 2.426443 4.778667 6.803776 2.665634 4.015688 4.874416 6.782485 1.105638 2.224254 2.190022 3.360530 4.253501 4.010187 2.741459 4.626689 6.064767 0.000000 2.066813 2.393477 4.298411 5.492458 5.392635 2.098528 4.295673 2.743341 6.338887 2.188146 1.103101 3.355210 3.268426 4.312620 2.699652 3.385877 3.975019 5.177386 2.816766 0.000000 3.205522 2.571389 2.116472 3.295933 8.502337 4.315791 5.942384 6.207503 8.690116 2.201496 3.325273 1.108494 2.206837 3.328052 5.616909 4.631468 6.453647 7.886446 2.807177 4.050644 0.000000 2.083411 3.569711 3.340926 2.738479 7.769360 4.221808 6.064837 5.350928 8.392401 3.183379 3.219327 2.220532 1.102666 2.180714 5.128173 4.957473 6.156419 7.415188 4.164247 3.869030 2.346625 0.000000 2.671276 4.872884 2.712428 2.139916 5.830345 2.902019 3.681422 4.396316 5.846432 3.603159 3.157215 2.884418 2.185426 1.106020 3.603576 2.966323 4.008597 5.172862 4.010027 4.176138 3.831063 3.094112 0.000000 2.752901 5.387380 3.882666 2.142170 6.673416 4.128612 5.300932 4.941240 7.137678 4.466632 3.922584 3.544954 2.175628 1.104953 4.615927 4.609083 5.301162 6.307947 5.195305 4.745219 4.180924 2.450876 1.809797 0.000000 3.865928 0.990288 3.755489 5.600884 8.510718 4.439677 6.262892 6.059875 8.910479 2.019064 3.261416 2.755726 3.809853 5.206046 5.647873 4.982458 6.609116 8.007637 2.383950 3.363745 2.482796 4.016400 5.438349 5.981613 0.000000 3.799426 4.445922 1.003966 1.835805 7.861073 4.098783 4.853287 6.250814 7.521743 3.276774 3.922041 1.998286 2.601617 2.397902 5.306914 3.778859 5.671355 7.017881 3.411282 4.987756 2.483053 3.269603 2.486545 3.459530 4.549150 0.000000 3.847921 4.255533 2.412798 4.323433 5.653767 2.202386 2.168071 4.586282 5.040999 2.849556 2.967566 3.121729 3.782098 3.795758 3.303178 1.086661 3.258504 4.634836 2.312635 3.850696 4.098095 4.855454 3.016989 4.731247 4.636583 3.065201 0.000000 4.481802 6.291413 3.464195 0.987963 8.180936 5.320100 5.922541 6.811681 8.005055 5.209847 5.263891 3.861014 3.287395 2.052566 6.105939 5.202934 6.434278 7.510542 5.635223 6.289832 4.274499 3.574741 2.504307 2.369913 6.581162 2.557095 4.871699 0.000000 2.754201 4.760524 5.742157 6.056417 3.786798 2.765048 4.382838 1.018807 5.410604 4.311933 2.784503 4.990351 4.180994 4.591805 2.091860 4.082191 3.384015 4.057799 4.915688 2.461397 5.836821 4.728144 4.319120 4.523549 5.744118 6.145460 4.947707 6.582434 0.000000 4.275349 6.112445 6.701452 7.122872 2.118482 3.326044 4.014048 1.028786 4.095061 5.487838 3.993889 6.251382 5.578937 5.682926 2.012571 4.265940 2.667566 2.722847 5.812151 3.737186 7.214847 6.281577 5.115620 5.629754 7.065587 7.114529 5.313859 7.513576 1.776086 0.000000 6.707646 8.040712 6.727555 7.571285 3.245321 4.543550 2.463207 4.918094 1.020733 6.813350 6.006842 7.288535 7.239219 6.708040 3.943001 3.798261 2.535735 2.074989 6.432660 6.425349 8.376244 8.298544 5.623017 7.086221 8.680788 7.043154 4.511343 7.668227 5.838222 4.740392 0.000000 7.569771 9.144045 8.206231 8.802335 2.596169 5.578868 3.897210 5.143078 1.017221 8.031599 6.986040 8.584088 8.313243 7.781005 4.590076 5.188956 3.340956 2.080733 7.782995 7.216818 9.687202 9.305606 6.751377 7.953859 9.885394 8.499716 6.055156 8.855901 6.095303 4.612258 1.778165 0.000000 0.7324745 0.2468075 0.2284559 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8381 LenP2D= 27640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.62D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -944.991125671055 -944.903635133780 0.087490537274 -945.239727446480 -0.336092312699 -945.229578112122 0.010149334358 -945.302709507845 -0.073131395723 -945.320818779817 -0.018109271972 -945.321721355247 -0.000902575430 -945.321892700561 -0.000171345313 -945.321903873604 -0.000011173043 -945.321778956317 0.000124917286 -945.321779514008 -0.000000557690 -945.321779503689 0.000000010318 -945.321779758186 -0.000000254497 -945.321779792638 -0.000000034452 -945.321779794772 -0.000000002135 -945.321779794886 -0.000000000114 -945.321779794897 -0.000000000011 -945.321779794889 0.000000000008 -945.321779795 18 9.417647215545e+02 -5.084242228951e+03 1.762691285808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83973175e+00 -2.83391424e-01 -4.77890156e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 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 1 1 -0.000617100 0.010665053 0.020040748 0.004780261 0.027360130 -0.000233689 0.001576866 -0.026663238 -0.019421847 0.019819125 -0.011477885 -0.008852825 -0.034091735 0.046978687 0.042417593 -0.017495474 -0.007670163 -0.003019444 -0.002973480 -0.006746678 -0.001730262 -0.008296946 -0.001963110 -0.006805143 0.009690327 -0.001424285 -0.004997623 -0.001748638 0.004014484 0.007089970 -0.014000009 -0.005454539 -0.003245065 0.000550022 -0.001715799 -0.003411792 0.006670741 0.002850860 0.013826890 -0.002882008 0.001202457 0.000939247 0.003163748 -0.001730506 -0.002042625 0.000308971 0.014730938 0.005223493 0.005074486 -0.000323619 -0.001223834 0.023750241 -0.038309321 -0.031634402 0.001271282 -0.005140851 0.006897255 -0.000723959 -0.006997127 -0.011579060 -0.003645163 0.005031748 0.004282432 0.000545529 -0.007693763 -0.005627019 -0.002598583 0.005426254 0.001572919 -0.002443320 0.004596993 0.001733775 0.003525193 0.001525054 -0.002946626 -0.003837638 0.005067076 0.003523560 0.000612793 -0.000202944 -0.001902436 0.002662977 -0.007753958 0.001034379 0.008992456 0.010712500 0.002718325 0.002776659 -0.007137629 -0.001450023 0.010038408 -0.003801663 -0.006141488 -0.010456031 0.002044846 0.004964614 0.046978687 0.012031402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -945.342932007424 -945.343190648743 -0.000258641319 -945.343185916950 0.000004731793 -945.343193248594 -0.000007331644 -945.343166085245 0.000027163349 -945.343165054095 0.000001031150 -945.343166732184 -0.000001678089 -945.343166790540 -0.000000058357 -945.343166860575 -0.000000070035 -945.343166862156 -0.000000001581 -945.343166862320 -0.000000000164 -945.343166862406 -0.000000000086 -945.343166862394 0.000000000012 -945.343166862 13 9.412100297590e+02 -5.074726774034e+03 1.758156331804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.805036 -18.790353 -18.786583 -18.767495 -18.714067 -14.059529 -14.010281 -13.999085 -13.990914 -10.010637 -9.988136 -9.983147 -9.979274 -9.976591 -9.976215 -9.972932 -9.947494 -9.910423 -0.984865 -0.966613 -0.952764 -0.938068 -0.934650 -0.917680 -0.841940 -0.813349 -0.803350 -0.720887 -0.714810 -0.671916 -0.645641 -0.587752 -0.585460 -0.554860 -0.533489 -0.521067 -0.517111 -0.490909 -0.485944 -0.476686 -0.466046 -0.453532 -0.444992 -0.437442 -0.429797 -0.424716 -0.398558 -0.396181 -0.389708 -0.379800 -0.370877 -0.355524 -0.336754 -0.333810 -0.331363 -0.320705 -0.312204 -0.289070 -0.284353 -0.262330 -0.253710 -0.243476 -0.234322 -0.232797 -0.222493 -0.208915 -0.191752 -0.168683 -0.029992 -0.025854 -0.007896 0.013166 0.047213 0.053960 0.071582 0.079102 0.085967 0.089866 0.094149 0.100619 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22.407053 22.477303 22.506856 22.556306 22.584039 22.598172 22.628151 22.716584 31.463780 31.473999 31.523587 31.572196 41.433963 41.497300 41.532212 41.553262 41.574497 29.119357 29.117082 29.117812 29.117674 29.118542 22.044114 22.046420 22.045904 22.047104 15.958899 15.957982 15.958015 15.955822 15.958940 15.958017 15.958850 15.955404 15.952396 2.200409 2.506631 2.473451 2.243990 2.408264 2.429212 1.939428 2.113303 2.105725 1.857019 1.811699 1.831390 1.727443 1.655307 1.709287 1.638893 1.572634 1.587808 1.635201 1.433165 1.428607 1.460746 1.538671 1.517748 1.707127 1.583132 1.459830 1.726424 1.521430 1.592404 1.502843 1.490636 1.606955 1.541357 1.994015 1.536415 2.284289 2.232282 2.148897 2.171964 1.475498 2.252110 2.050460 2.286168 2.209030 2.043803 1.985507 1.999134 2.372855 1.616082 2.026835 1.834603 1.798238 1.781197 1.735213 1.715476 1.796536 1.784480 1.500715 1.944571 2.070948 1.711242 1.682232 1.421113 1.641896 1.822061 1.740196 1.768661 1.520266 1.947297 2.107565 1.598502 1.631039 1.732034 2.208296 1.757514 2.074363 1.885500 1.604936 2.067758 1.923048 1.555356 1.780912 1.552344 1.556041 1.401890 1.770355 1.619527 2.052407 1.643494 1.792938 2.115719 2.001700 2.348376 2.065244 2.171254 1.958683 1.914768 2.175649 2.014107 2.314042 1.811972 1.907869 1.976940 1.760461 2.119967 2.488559 1.967965 2.081473 2.496395 2.427194 2.518298 2.339193 2.029603 2.309631 2.468456 2.228046 2.556342 2.454384 2.440729 2.531702 2.333419 2.124426 2.651102 2.322397 2.584781 2.690726 2.640020 2.863853 2.671312 2.719567 2.883190 2.944370 2.904786 2.657971 3.011445 2.782892 2.785733 2.980312 2.872184 2.737773 2.825891 2.875695 2.926109 2.834165 2.924332 2.978819 2.800417 2.985278 3.085894 2.882891 3.004305 2.973444 2.922570 2.828643 2.734711 2.781434 2.881616 2.963023 3.054591 2.965225 3.205357 3.351867 3.381738 3.763116 3.788275 4.272971 4.506456 4.800345 5.101665 5.044322 5.175435 57.409503 57.413676 57.406856 57.402527 57.400544 57.393941 57.393090 57.375233 57.395689 80.073952 80.073763 80.069783 80.069911 105.851697 105.848214 105.844976 105.843270 105.845104 9.412100297590D+02 PT3808.300S Sat Mar 3 07:31:54 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O 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 H H -0.221314 -0.445439 -0.472631 -0.485044 -0.301460 -0.185755 -0.087653 -0.603294 -0.630673 -0.159672 -0.128512 -0.167354 -0.038353 -0.404998 0.271052 -0.296487 -0.115502 0.190229 0.271979 0.256648 0.253437 0.249335 0.265761 0.232993 0.353637 0.382337 0.335616 0.372781 0.292244 0.365043 0.331025 0.320025 0.00000 -14.05953 -14.01028 -13.99908 -13.99091 -10.01064 -9.98814 -9.98315 -9.97927 -9.97659 -9.97622 -9.97293 -9.94749 -9.91042 -0.98486 -0.96661 -0.95276 -0.93807 -0.93465 -0.91768 -0.84194 -0.81335 -0.80335 -0.72089 -0.71481 -0.67192 -0.64564 -0.58775 -0.58546 -0.55486 -0.53349 -0.52107 -0.51711 -0.49091 -0.48594 -0.47669 -0.46605 -0.45353 -0.44499 -0.43744 -0.42980 -0.42472 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193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.80504 -18.79035 -18.78658 -18.76750 -18.71407 -14.05953 -14.01028 -13.99908 -13.99091 -10.01064 -9.98814 -9.98315 -9.97927 -9.97659 -9.97622 -9.97293 -9.94749 -9.91042 -0.98486 -0.96661 -0.95276 -0.93807 -0.93465 -0.91768 -0.84194 -0.81335 -0.80335 -0.72089 -0.71481 -0.67192 -0.64564 -0.58775 -0.58546 -0.55486 -0.53349 -0.52107 -0.51711 -0.49091 -0.48594 -0.47669 -0.46605 -0.45353 -0.44499 -0.43744 -0.42980 -0.42472 -0.39856 -0.39618 -0.38971 -0.37980 -0.37088 -0.35552 -0.33675 -0.33381 -0.33136 -0.32070 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85928 0.94968 0.91470 1.06410 1.23261 1.10087 0.26603 0.39175 0.34102 1.13235 0.85942 0.94549 0.92413 1.18812 1.04351 1.20572 0.39190 0.34720 0.40425 1.13231 0.85950 0.93930 0.92130 1.27688 0.98431 1.18911 0.48511 0.23026 0.45362 1.13232 0.85959 0.93736 0.91701 1.15928 1.03844 1.24681 0.43086 0.28589 0.49121 1.13249 0.85927 0.96521 0.86775 1.21867 1.12839 1.03572 0.42776 0.39505 0.30854 1.15921 0.83095 0.82944 0.70235 1.00014 1.05012 1.04001 0.13869 0.20662 0.22178 1.15981 0.83029 0.88490 0.77363 0.93333 1.01986 0.95424 0.02907 0.30571 0.21306 1.15906 0.83133 0.81890 0.75075 1.02089 1.10960 1.02224 0.23119 0.40840 0.28828 1.15911 0.83132 0.82465 0.72889 1.01864 1.05901 1.06853 0.25444 0.34189 0.33679 1.17443 0.81399 0.74344 0.59765 0.86312 0.74259 0.94951 0.05229 0.00852 0.21760 1.17447 0.81398 0.75149 0.59401 0.83304 0.91234 0.78658 0.04993 0.16949 0.06641 1.17447 0.81402 0.74370 0.57058 0.93283 0.77844 0.83169 0.21452 0.04326 0.06495 1.17449 0.81394 0.75055 0.53864 0.80213 0.84186 0.89484 0.06369 0.05601 0.09959 1.17444 0.81417 0.74897 0.62857 0.81079 0.82559 0.94026 0.12992 0.09418 0.23064 1.17434 0.81413 0.76929 0.23361 0.84484 0.87782 0.84552 0.01873 0.05036 0.06155 1.17437 0.81425 0.77471 0.45435 0.91819 0.80196 0.85888 0.13964 0.16567 0.16647 1.17417 0.81411 0.74544 0.40137 0.90788 0.87688 0.86392 0.03018 0.18017 0.11320 1.17454 0.81404 0.79090 0.21472 0.88155 0.79895 0.80941 0.15333 0.08849 0.08383 0.51183 0.22391 0.50974 0.18762 0.51539 0.24508 0.51727 0.23055 0.51115 0.23156 0.51497 0.25040 0.48646 0.16455 0.46078 0.15289 0.50615 0.18335 0.48187 0.14157 0.49083 0.17500 0.46799 0.16153 0.48398 0.17322 0.49022 0.18681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O 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 H H -0.252477 -0.442081 -0.471686 -0.498761 -0.338865 -0.179298 -0.103898 -0.640635 -0.623269 -0.163145 -0.151747 -0.168445 -0.035745 -0.397529 0.309804 -0.268484 -0.107316 0.190232 0.264260 0.302642 0.239526 0.252176 0.257294 0.234635 0.348997 0.386333 0.310494 0.376566 0.334174 0.370477 0.342799 0.322973 0.00000 2.24187846e+00 -6.52119842e-01 5.92755014e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6983 -1.6575 0.1507 5.9364 -103.4129 -96.1550 -104.0849 2.0089 6.0973 -6.9397 -2.1953 5.0626 -2.8673 2.0089 6.0973 -6.9397 11.5302 -62.3041 23.3944 -3.9632 -47.9322 -34.2399 13.6500 14.1449 9.7111 -40.6653 -4141.2231 -1116.9811 -755.9774 49.8227 325.0743 -321.4525 -5.2944 165.9920 2.1828 -653.3351 -867.7646 -268.8125 -56.0242 47.3412 -77.4794 0 -945.3431669 3.983E-9 1.576E-4 -1.6321569,3.7639028,-2.1317459,1.4935387,4.5332128,-5.1594648 C01 [X(C9H14N4O5)] 2.2418785 -0.6521198 0.0592755 @ 0.000144315 0.000068329 0.000125459 0.000135832 0.000132234 -0.000026219 0.000004036 0.000078934 0.000147245 0.000034616 -0.000133886 -0.000003058 -0.000128256 -0.000007718 -0.000002658 0.000056651 0.000218926 0.000525136 0.000355737 0.000298867 0.000127658 0.000043056 -0.000036749 0.000033384 0.000151811 0.000139266 -0.000114767 -0.000009202 -0.000201225 -0.000194481 -0.000273360 -0.000024062 -0.000121271 -0.000062660 -0.000168523 -0.000006846 0.000098921 -0.000060386 -0.000020112 -0.000117222 0.000061814 0.000095176 0.000361556 0.000320011 -0.000056123 -0.000397380 -0.000339942 -0.000435036 -0.000442875 -0.000394706 -0.000103896 0.000360742 0.000156311 0.000085614 0.000011728 0.000041175 0.000048980 0.000032944 -0.000009288 0.000007984 -0.000032244 0.000062561 -0.000014931 -0.000046932 -0.000005757 0.000052326 0.000026833 -0.000000624 -0.000006310 0.000015821 -0.000015786 -0.000016118 -0.000072076 0.000005024 0.000066360 -0.000014041 -0.000019131 -0.000126574 0.000087638 0.000038023 0.000016631 0.000013807 0.000064447 -0.000004356 0.000059601 -0.000015835 -0.000068621 -0.000170689 -0.000096140 -0.000064534 -0.000178890 -0.000099436 0.000042682 -0.000049822 -0.000056728 0.000011275 244.12009999999987 AuxInfo=1/0/N:14,16,13,17,12,10,15,18,11,8,9,7,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,17.1/rA:32OOOOO1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s8;s6s7;s7s15;s5s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000266934 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.12009999999987 0 1 AuxInfo=1/0/N:14,16,13,17,12,10,15,18,11,8,9,7,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,17.1/rA:32OOOOO1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s8;s6s7;s7s15;s5s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29230.inp" -scrdir="/scratch/" chk=000266934-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 000266934 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 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000566 0.000166 0.075370 0.022706 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.953976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.0172562724 208 488 208 68 68 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.12009999999987 AuxInfo=1/0/N:14,16,13,17,12,10,15,18,11,8,9,7,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,17.1/rA:32OOOOO1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s8;s6s7;s7s15;s5s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029202 0.000000 3.484882 3.657235 0.000000 3.728484 5.328684 2.668533 0.000000 5.846429 7.632826 7.503067 7.964773 0.000000 2.436201 3.657313 3.500513 4.706537 4.270695 0.000000 4.533860 5.649876 4.399041 5.593271 3.714768 2.277676 0.000000 3.304784 5.104305 5.798913 6.330767 2.879019 2.465470 3.655947 0.000000 6.675601 8.187581 7.201557 7.898327 2.347459 4.617373 2.880640 4.459766 0.000000 2.399101 1.464514 2.430909 4.297160 6.753794 2.529189 4.368292 4.484373 7.043727 0.000000 1.479589 2.379784 3.271277 4.471719 5.413094 1.463840 3.707231 2.976873 6.047138 1.540507 0.000000 2.454043 2.510395 1.461059 2.899598 7.438993 3.269712 4.864152 5.264678 7.589030 1.554985 2.453317 0.000000 1.487201 3.270265 2.543152 2.414600 6.912118 3.220621 4.977200 4.638297 7.377484 2.475585 2.408492 1.568786 0.000000 2.458511 4.690794 2.781972 1.486400 6.662471 3.546485 4.706187 4.895751 6.887593 3.626805 3.343314 2.598978 1.539361 0.000000 3.156579 4.782240 4.821066 5.633444 2.922319 1.403942 2.314369 1.374665 3.728528 3.843084 2.511309 4.576985 4.211806 4.320886 0.000000 3.550245 4.408284 3.194702 4.698610 4.583333 1.424065 1.335904 3.602415 4.173091 3.068601 2.627803 3.569099 3.865317 3.849982 2.269966 0.000000 4.345765 5.838561 5.237168 6.105868 2.398679 2.242040 1.414630 2.512394 2.402672 4.731992 3.648598 5.364044 5.149241 4.950011 1.407487 2.197908 0.000000 5.573929 7.206177 6.650918 7.301436 1.287773 3.655890 2.559001 3.098257 1.380300 6.165332 4.995591 6.794060 6.453114 6.123554 2.534744 3.613256 1.461437 0.000000 3.344971 2.135284 2.426442 4.778667 6.803776 2.665635 4.015688 4.874416 6.782485 1.105638 2.224254 2.190022 3.360529 4.253500 4.010187 2.741459 4.626688 6.064768 0.000000 2.066813 2.393477 4.298411 5.492458 5.392635 2.098528 4.295672 2.743341 6.338886 2.188147 1.103102 3.355210 3.268426 4.312620 2.699651 3.385877 3.975018 5.177386 2.816766 0.000000 3.205522 2.571390 2.116472 3.295933 8.502337 4.315791 5.942384 6.207504 8.690116 2.201496 3.325272 1.108493 2.206837 3.328052 5.616909 4.631468 6.453647 7.886446 2.807176 4.050644 0.000000 2.083411 3.569711 3.340926 2.738479 7.769360 4.221808 6.064836 5.350928 8.392401 3.183378 3.219327 2.220532 1.102666 2.180714 5.128173 4.957473 6.156419 7.415188 4.164246 3.869030 2.346625 0.000000 2.671276 4.872883 2.712427 2.139917 5.830345 2.902019 3.681422 4.396316 5.846431 3.603159 3.157215 2.884418 2.185426 1.106019 3.603575 2.966323 4.008597 5.172862 4.010026 4.176138 3.831063 3.094112 0.000000 2.752901 5.387381 3.882666 2.142170 6.673416 4.128612 5.300932 4.941240 7.137677 4.466631 3.922583 3.544954 2.175628 1.104953 4.615926 4.609082 5.301162 6.307947 5.195304 4.745219 4.180924 2.450876 1.809797 0.000000 3.865928 0.990289 3.755489 5.600885 8.510718 4.439678 6.262892 6.059876 8.910479 2.019065 3.261416 2.755726 3.809854 5.206047 5.647873 4.982458 6.609116 8.007638 2.383951 3.363746 2.482797 4.016400 5.438349 5.981614 0.000000 3.799426 4.445923 1.003966 1.835806 7.861073 4.098784 4.853287 6.250815 7.521743 3.276774 3.922041 1.998287 2.601617 2.397903 5.306915 3.778860 5.671356 7.017882 3.411282 4.987756 2.483053 3.269603 2.486545 3.459531 4.549150 0.000000 3.847920 4.255533 2.412798 4.323434 5.653767 2.202386 2.168070 4.586282 5.040999 2.849556 2.967566 3.121730 3.782098 3.795757 3.303178 1.086661 3.258504 4.634837 2.312635 3.850696 4.098095 4.855453 3.016989 4.731247 4.636583 3.065201 0.000000 4.481802 6.291412 3.464195 0.987962 8.180936 5.320100 5.922541 6.811682 8.005054 5.209846 5.263890 3.861014 3.287394 2.052565 6.105938 5.202934 6.434278 7.510542 5.635222 6.289832 4.274499 3.574740 2.504307 2.369914 6.581162 2.557095 4.871698 0.000000 2.754200 4.760524 5.742156 6.056417 3.786798 2.765047 4.382838 1.018808 5.410604 4.311933 2.784503 4.990350 4.180994 4.591805 2.091860 4.082191 3.384016 4.057799 4.915687 2.461396 5.836821 4.728143 4.319120 4.523548 5.744118 6.145460 4.947707 6.582433 0.000000 4.275348 6.112446 6.701452 7.122872 2.118481 3.326044 4.014048 1.028786 4.095061 5.487838 3.993889 6.251383 5.578937 5.682925 2.012571 4.265940 2.667567 2.722846 5.812151 3.737186 7.214848 6.281578 5.115620 5.629754 7.065587 7.114530 5.313859 7.513575 1.776087 0.000000 6.707645 8.040712 6.727555 7.571285 3.245321 4.543549 2.463207 4.918094 1.020733 6.813350 6.006841 7.288535 7.239219 6.708040 3.943002 3.798260 2.535735 2.074989 6.432659 6.425348 8.376244 8.298544 5.623016 7.086220 8.680787 7.043154 4.511342 7.668227 5.838222 4.740392 0.000000 7.569771 9.144045 8.206231 8.802335 2.596169 5.578868 3.897211 5.143078 1.017221 8.031599 6.986041 8.584089 8.313244 7.781005 4.590077 5.188956 3.340957 2.080734 7.782995 7.216818 9.687203 9.305606 6.751377 7.953859 9.885394 8.499717 6.055156 8.855901 6.095304 4.612259 1.778165 0.000000 C9H14N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.12009999999987 AuxInfo=1/0/N:14,16,13,17,12,10,15,18,11,8,9,7,6,4,3,2,5,1/CRV:2.3,4.3,7.3,8.3,12.2,17.1/rA:32OOOOO1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s8;s6s7;s7s15;s5s9s17;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7324745 0.2468075 0.2284559 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= 9316 NPrTT= 48006 LenC2= 8381 LenP2D= 27640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.62D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -945.026382634604 -944.784862552285 0.241520082318 -945.190232861685 -0.405370309400 -945.224934036239 -0.034701174553 -945.320758520847 -0.095824484608 -945.340310785627 -0.019552264780 -945.342812570884 -0.002501785257 -945.343077051439 -0.000264480555 -945.343103536016 -0.000026484577 -945.343107274841 -0.000003738825 -945.343107393831 -0.000000118991 -945.343107576143 -0.000000182312 -945.343107655781 -0.000000079638 -945.343107681533 -0.000000025751 -945.343107685016 -0.000000003484 -945.343107685125 -0.000000000109 -945.343107685131 -0.000000000006 -945.343107685136 -0.000000000005 -945.343107685 18 9.412102816527e+02 -5.074727496492e+03 1.758156850882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 2.67D+02 1.02D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 7.16D+01 1.32D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 1.85D-01 3.24D-02. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 1.88D-04 9.59D-04. 76 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 2.87D-08 1.60D-05. 8 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 1.32D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 4.83D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.016 12.148 123.917 4.268 -16.879 117.784 287.349 24.333 221.293 14.871 -67.854 229.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2207.300S Sat Mar 3 07:41:16 2018 -18.80505 -18.79035 -18.78659 -18.76750 -18.71407 -14.05950 -14.01028 -13.99908 -13.99090 -10.01062 -9.98813 -9.98314 -9.97925 -9.97658 -9.97622 -9.97294 -9.94748 -9.91040 -0.98486 -0.96662 -0.95276 -0.93806 -0.93465 -0.91768 -0.84194 -0.81334 -0.80334 -0.72089 -0.71480 -0.67191 -0.64564 -0.58775 -0.58546 -0.55486 -0.53348 -0.52107 -0.51711 -0.49091 -0.48594 -0.47668 -0.46604 -0.45353 -0.44499 -0.43744 -0.42979 -0.42471 -0.39855 -0.39617 -0.38970 -0.37979 -0.37087 -0.35552 -0.33676 -0.33381 -0.33136 -0.32071 -0.31221 -0.28907 -0.28435 -0.26234 -0.25371 -0.24348 -0.23432 -0.23279 -0.22248 -0.20891 -0.19175 -0.16868 -0.02998 -0.02585 -0.00789 0.01317 0.04723 0.05397 0.07158 0.07911 0.08597 0.08990 0.09416 0.10062 0.10612 0.11052 0.11724 0.12645 0.13020 0.13881 0.13943 0.14839 0.14931 0.15900 0.17192 0.18474 0.19275 0.20442 0.20830 0.21831 0.22388 0.23526 0.25572 0.25916 0.26784 0.27675 0.28170 0.29197 0.29691 0.30926 0.32011 0.33338 0.33941 0.34352 0.35124 0.35717 0.35925 0.38157 0.38292 0.38647 0.39414 0.40813 0.41043 0.41346 0.42875 0.43560 0.44650 0.46343 0.47527 0.48578 0.49031 0.50149 0.51273 0.51797 0.53184 0.54585 0.55716 0.56566 0.58890 0.61859 0.62296 0.63285 0.64934 0.65236 0.67572 0.71064 0.71994 0.73583 0.75856 0.76543 0.78938 0.79991 0.82118 0.83246 0.83642 0.83967 0.84638 0.86455 0.87717 0.90924 0.91561 0.92537 0.94171 0.95070 0.97255 0.98660 0.99522 1.00335 1.02034 1.04613 1.04879 1.06221 1.07187 1.09527 1.10538 1.11924 1.12836 1.13560 1.16829 1.21221 1.23944 1.27598 1.30788 1.31605 1.36954 1.38026 1.45292 1.49525 1.55920 1.64474 1.68156 1.69781 1.77151 1.83962 22.34307 22.40706 22.47731 22.50686 22.55632 22.58405 22.59817 22.62816 22.71660 31.46379 31.47400 31.52360 31.57221 41.43395 41.49729 41.53220 41.55326 41.57450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O 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 H H -0.252603 -0.442016 -0.471641 -0.498772 -0.338864 -0.179803 -0.104099 -0.640812 -0.623255 -0.163363 -0.151173 -0.168542 -0.035725 -0.397468 0.310279 -0.268351 -0.107168 0.190204 0.264251 0.302552 0.239512 0.252158 0.257233 0.234636 0.348994 0.386318 0.310502 0.376571 0.334180 0.370495 0.342796 0.322975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N N N C C C C C C C C C -0.252603 -0.093022 -0.085323 -0.122202 -0.338864 -0.179803 -0.104099 0.063863 0.042516 0.100889 0.151379 0.070971 0.216433 0.094401 0.310279 0.042151 -0.107168 0.190204 0.00000 -2.10115662e+00 9.95376751e-01 2.26058151e-01 1.81015630e+02 1.21478375e+01 1.23916968e+02 4.26836238e+00 -1.68791745e+01 1.17783827e+02 -13.5923 -8.1480 -0.0008 -0.0006 0.0002 6.5399 20.5799 35.9675 68.8125 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1675 35.8406 68.7799 86.5744 110.1502 120.8840 158.2380 178.6839 186.2712 204.0454 231.4279 270.3315 275.4911 289.9121 307.2064 321.0506 332.9949 367.9902 389.4151 404.9364 430.7842 433.0145 467.9340 514.3010 549.3295 554.0953 617.8811 637.1660 651.9072 665.9111 707.2427 712.7813 722.3910 730.9759 743.5330 763.6403 776.6178 802.6930 805.5420 866.1491 927.7080 947.5775 952.1297 973.3849 985.7987 1010.0452 1029.5355 1049.9395 1076.9229 1088.7838 1137.0432 1146.5551 1171.9993 1179.5515 1194.2990 1200.5364 1226.9014 1246.3180 1270.3430 1273.6874 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