Gaussian 09 GINC-KIMIK2023 CBGUSER 000288754 EM64L-G09RevD.01 14-Apr-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 200.1518999999999 0 1 AuxInfo=1/0/N:9,10,16,14,15,7,12,13,5,6,8,11,4,2,3,1/E:(1,2)(9,10)(14,15)/CRV:4.3,5.3,7.3,8.3,11.3,12.3/rA:36ONNCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s4;s2;s3;s1s8;s8;s11;s12;s13s14;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20551.inp" -scrdir="/scratch/" chk=000288754.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 000288754 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 16 11 16 4 5 9 4 6 10 8 17 7 18 19 7 20 21 22 23 11 12 24 25 26 27 28 29 13 14 30 15 31 15 32 33 34 35 36 1.384 1.4468 1.5144 1.4985 1.4948 1.5144 1.4985 1.4948 1.5208 1.1294 1.5327 1.1121 1.111 1.5327 1.111 1.1121 1.1034 1.1115 1.4158 1.3954 1.0997 1.101 1.1038 1.1038 1.101 1.0997 1.3977 1.4033 1.0949 1.4015 1.0833 1.3936 1.0867 1.0894 1.0973 1.0938 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 4 4 5 4 4 6 2 2 2 3 3 8 2 2 2 7 7 18 3 3 3 7 7 20 5 5 5 6 6 22 4 4 11 2 2 2 24 24 25 3 3 3 27 27 28 1 1 8 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 34 34 35 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 9 9 6 10 10 3 8 17 8 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 8 13 13 14 30 30 15 31 31 15 32 32 14 33 33 34 35 36 35 36 36 117.8369 112.1541 109.9598 109.7486 112.1553 109.9579 109.7526 110.6511 107.4002 110.7772 107.3994 110.7782 109.7139 108.8517 107.4194 113.2252 109.8556 110.4304 106.9733 108.851 113.2259 107.4201 110.4302 109.8548 106.9736 109.9801 110.6225 109.3498 110.6224 109.3496 106.8515 121.0192 120.7895 118.1913 114.9494 108.9948 108.9372 108.7242 108.1388 106.7917 108.9281 109.0038 114.9493 106.793 108.1399 108.7219 113.4018 124.7989 121.7993 120.7157 118.5391 120.7451 118.545 121.6661 119.7889 120.0354 119.6289 120.3357 120.7132 119.2284 120.0584 101.8583 110.3452 110.3427 111.0245 111.0192 111.8312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 16 16 11 11 11 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 2 2 3 3 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 12 12 4 4 11 11 1 1 8 8 8 8 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 13 34 35 36 3 8 17 3 8 17 7 18 19 7 18 19 24 25 26 24 25 26 2 8 17 2 8 17 7 20 21 7 20 21 27 28 29 27 28 29 11 12 11 12 11 12 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 1 13 1 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 -179.9803 0.0158 179.9889 62.0298 -62.0591 54.8259 171.7622 -68.4368 177.2384 -65.8252 53.9758 -57.5153 -176.4152 65.7077 179.9522 61.0524 -56.8247 -59.6174 178.0667 61.8915 64.2071 -58.1087 -174.2839 -54.8258 -171.7627 68.4363 -177.243 65.8202 -53.9809 57.5144 -65.7084 176.4133 -179.952 56.8252 -61.0531 -61.9662 -178.1429 59.5373 174.2063 58.0296 -64.2902 120.4752 -59.5227 -120.4785 59.5236 -0.0013 -179.9992 60.0279 -177.4759 -60.0605 177.3909 -60.1129 57.3024 -64.8518 57.6444 175.0598 -60.0268 177.4769 60.0617 64.8531 -57.6432 -175.0584 -177.3897 60.114 -57.3012 -0.0006 -179.9969 179.9974 0.0011 179.9979 -0.0021 -0.0001 179.9999 -179.9972 0.0035 -0.0014 179.9993 -0.0005 179.9999 179.9995 -0.0001 0.0008 179.9994 -179.9999 -0.0013 0.0002 -179.9985 179.9998 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 46756 LenC2= 8778 LenP2D= 29094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00447 0.00465 0.00601 0.00659 0.00864 0.01070 0.01382 0.01559 0.01709 0.01903 0.01974 0.02002 0.02082 0.02093 0.02096 0.02111 0.02123 0.02138 0.03019 0.03506 0.04672 0.04781 0.05065 0.05674 0.05994 0.06093 0.06640 0.06854 0.06858 0.07196 0.07327 0.07412 0.07666 0.08936 0.08957 0.09913 0.09986 0.10600 0.10602 0.12566 0.14927 0.15306 0.15725 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16026 0.16210 0.16583 0.16730 0.17934 0.18649 0.20768 0.22002 0.22427 0.24137 0.24698 0.25039 0.26908 0.28063 0.28136 0.28875 0.30121 0.30316 0.30573 0.30692 0.31854 0.32300 0.32375 0.32420 0.32492 0.32517 0.32966 0.33142 0.33269 0.33329 0.33464 0.33576 0.33596 0.33712 0.34004 0.34285 0.34381 0.34408 0.34874 0.35186 0.35470 0.35623 0.39227 0.41620 0.42314 0.44013 0.45821 0.46257 0.47437 0.49016 RFO step: Lambda=-9.62782114D-08. 1 2 3 0.00177330 0.00000121 0.00000000 0.00000061 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D87 D88 D89 2.66542 2.76545 2.83531 2.80553 2.79880 2.83372 2.80583 2.79925 2.88455 2.13197 2.90063 2.08966 2.12454 2.90173 2.12446 2.08963 2.09153 2.08713 2.68696 2.66894 2.11467 2.08757 2.08215 2.08219 2.08753 2.11494 2.67940 2.66956 2.06820 2.67072 2.06733 2.66945 2.06942 2.07138 2.07906 2.09304 2.09304 2.05472 1.95079 1.95121 1.92934 1.95111 1.95144 1.92882 1.92086 1.90943 1.90812 1.91153 1.90912 1.90467 1.92585 1.88550 1.94276 1.93262 1.90445 1.87213 1.92606 1.94165 1.88559 1.90433 1.93332 1.87236 1.90287 1.92063 1.91152 1.92029 1.91087 1.89764 2.13883 2.07307 2.07127 1.97447 1.89857 1.92426 1.88771 1.88842 1.88829 1.92462 1.89854 1.97492 1.88847 1.88808 1.88707 2.02686 2.15175 2.10457 2.11769 2.04449 2.12101 2.08775 2.11076 2.08467 2.08319 2.10007 2.09993 2.10190 2.08196 2.09932 1.83400 1.94521 1.94534 1.91356 1.91369 1.91060 -3.13562 0.00339 3.13798 1.06667 -1.07368 0.99493 3.09599 -1.10234 -3.11499 -1.01393 1.07092 -1.00987 -3.12484 1.10727 3.08790 0.97293 -1.07814 -1.06233 3.12279 1.05484 1.12285 -0.97521 -3.04317 -0.99438 -3.09417 1.10229 3.11581 1.01602 -1.07071 1.00883 -1.10756 3.12485 -3.08879 1.07800 -0.97277 -1.05595 -3.12432 1.06134 3.04186 0.97348 -1.12404 2.06011 -1.07693 -2.11632 1.02983 -0.02686 3.11928 0.99336 3.10094 -1.09712 3.08004 -1.09557 0.98956 -1.14640 0.96118 3.04630 -0.99276 -3.10055 1.09813 1.14567 -0.96212 -3.04663 -3.08015 1.09525 -0.98926 -0.00021 -3.13930 3.13683 -0.00226 3.13903 -0.00452 0.00182 3.14145 -3.13759 0.00323 0.00131 -3.14105 -0.00042 3.14144 -3.13996 0.00189 0.00013 3.14123 -3.14071 0.00040 -0.00058 3.14151 3.14076 -0.00034 -0.00005 -0.00002 -0.00004 -0.00007 -0.00006 -0.00001 -0.00008 -0.00004 0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00012 -0.00011 -0.00010 0.00006 -0.00007 -0.00012 0.00013 -0.00004 0.00004 0.00006 -0.00007 0.00005 -0.00007 0.00006 0.00002 0.00000 0.00002 0.00006 -0.00009 0.00002 0.00005 0.00006 0.00002 -0.00008 0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 -0.00005 0.00012 0.00026 0.00004 0.00010 0.00024 -0.00008 0.00005 0.00014 -0.00003 0.00004 -0.00004 -0.00001 -0.00010 -0.00003 -0.00005 0.00012 -0.00004 0.00006 -0.00006 0.00002 0.00010 -0.00005 0.00003 -0.00005 -0.00006 0.00005 0.00001 0.00004 -0.00002 0.00004 -0.00011 0.00004 0.00006 -0.00009 0.00007 0.00008 0.00000 0.00004 -0.00007 -0.00014 0.00000 0.00012 0.00002 -0.00011 -0.00008 0.00003 -0.00006 -0.00004 0.00010 0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00003 0.00004 0.00006 -0.00010 0.00000 0.00009 -0.00009 -0.00006 0.00003 0.00003 -0.00005 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0.00000 0.00005 -0.00005 0.00009 0.00011 0.00005 0.00008 -0.00008 -0.00027 0.00006 0.00024 -0.00002 -0.00024 -0.00008 0.00003 0.00004 -0.00013 0.00009 -0.00001 -0.00003 0.00003 -0.00006 -0.00011 0.00017 0.00005 0.00007 -0.00012 -0.00003 0.00019 -0.00016 0.00008 -0.00003 -0.00002 -0.00005 -0.00006 0.00007 0.00031 0.00026 -0.00035 -0.00032 -0.00038 -0.00085 -0.00110 -0.00134 -0.00023 -0.00048 -0.00072 0.00000 0.00028 0.00023 -0.00042 -0.00014 -0.00018 0.00003 -0.00020 0.00002 0.00069 0.00046 0.00069 0.00110 0.00148 0.00154 0.00083 0.00121 0.00127 -0.00045 -0.00060 -0.00060 -0.00030 -0.00046 -0.00046 -0.00016 -0.00004 -0.00024 -0.00064 -0.00052 -0.00072 -0.00152 -0.00127 -0.00166 -0.00141 -0.00148 -0.00123 0.00043 0.00045 0.00043 0.00016 0.00018 0.00016 0.00007 0.00009 0.00007 -0.00024 -0.00036 -0.00031 0.00000 -0.00012 -0.00007 -0.00006 -0.00017 -0.00012 0.00013 0.00017 -0.00012 -0.00008 -0.00017 -0.00033 0.00007 -0.00009 0.00010 0.00017 0.00006 0.00013 -0.00004 0.00002 0.00012 0.00019 -0.00003 0.00000 -0.00010 -0.00007 0.00002 0.00000 -0.00004 -0.00007 2.66528 2.76538 2.83519 2.80517 2.79850 2.83369 2.80552 2.79903 2.88469 2.13186 2.90053 2.08970 2.12447 2.90162 2.12441 2.08968 2.09157 2.08715 2.68701 2.66898 2.11464 2.08763 2.08221 2.08225 2.08758 2.11495 2.67945 2.66958 2.06819 2.67079 2.06736 2.66954 2.06947 2.07142 2.07911 2.09306 2.09307 2.05476 1.95117 1.95114 1.92963 1.95154 1.95127 1.92887 1.92094 1.90913 1.90830 1.91144 1.90938 1.90453 1.92570 1.88541 1.94307 1.93250 1.90455 1.87206 1.92606 1.94183 1.88547 1.90436 1.93326 1.87232 1.90277 1.92077 1.91147 1.92028 1.91094 1.89757 2.13883 2.07312 2.07122 1.97457 1.89868 1.92432 1.88779 1.88834 1.88802 1.92469 1.89878 1.97490 1.88822 1.88800 1.88711 2.02691 2.15162 2.10466 2.11768 2.04446 2.12104 2.08769 2.11065 2.08484 2.08324 2.10014 2.09980 2.10187 2.08215 2.09916 1.83408 1.94518 1.94532 1.91351 1.91363 1.91068 -3.13532 0.00365 3.13763 1.06635 -1.07406 0.99408 3.09490 -1.10368 -3.11523 -1.01441 1.07020 -1.00987 -3.12456 1.10751 3.08748 0.97279 -1.07832 -1.06230 3.12259 1.05486 1.12354 -0.97476 -3.04248 -0.99328 -3.09269 1.10383 3.11664 1.01722 -1.06944 1.00838 -1.10816 3.12425 -3.08910 1.07754 -0.97322 -1.05611 -3.12436 1.06110 3.04122 0.97296 -1.12476 2.05859 -1.07820 -2.11798 1.02842 -0.02834 3.11805 0.99380 3.10139 -1.09669 3.08021 -1.09538 0.98971 -1.14632 0.96127 3.04637 -0.99300 -3.10090 1.09782 1.14567 -0.96223 -3.04669 -3.08020 1.09508 -0.98938 -0.00008 -3.13913 3.13671 -0.00234 3.13886 -0.00485 0.00189 3.14136 -3.13749 0.00340 0.00137 -3.14093 -0.00046 3.14146 -3.13984 0.00208 0.00010 3.14123 -3.14080 0.00032 -0.00056 3.14151 3.14071 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.006575 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951187e-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 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 16 11 16 4 5 9 4 6 10 8 17 7 18 19 7 20 21 22 23 11 12 24 25 26 27 28 29 13 14 30 15 31 15 32 33 34 35 36 1.4105 1.4634 1.5004 1.4846 1.4811 1.4995 1.4848 1.4813 1.5264 1.1282 1.5349 1.1058 1.1243 1.5355 1.1242 1.1058 1.1068 1.1045 1.4219 1.4123 1.119 1.1047 1.1018 1.1018 1.1047 1.1192 1.4179 1.4127 1.0944 1.4133 1.094 1.4126 1.0951 1.0961 1.1002 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 4 4 5 4 4 6 2 2 2 3 3 8 2 2 2 7 7 18 3 3 3 7 7 20 5 5 5 6 6 22 4 4 11 2 2 2 24 24 25 3 3 3 27 27 28 1 1 8 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 34 34 35 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 9 9 6 10 10 3 8 17 8 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 8 13 13 14 30 30 15 31 31 15 32 32 14 33 33 34 35 36 35 36 36 117.727 111.7722 111.7958 110.5429 111.7905 111.8093 110.5131 110.0573 109.4022 109.3271 109.5224 109.3847 109.1296 110.343 108.0311 111.3121 110.7308 109.1169 107.265 110.3554 111.2482 108.0361 109.1101 110.7713 107.2781 109.0262 110.0438 109.5219 110.0244 109.4847 108.7266 122.5461 118.7782 118.6752 113.129 108.7801 110.2522 108.1581 108.1987 108.191 110.2729 108.7786 113.1547 108.2013 108.179 108.1212 116.1308 123.2863 120.5827 121.3345 117.1406 121.5248 119.6194 120.9376 119.4429 119.3581 120.3249 120.3169 120.4299 119.2877 120.2823 105.0807 111.4522 111.4597 109.639 109.6462 109.4696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 16 16 11 11 11 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 2 2 3 3 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 12 12 4 4 11 11 1 1 8 8 8 8 30 30 11 11 31 31 12 12 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 13 34 35 36 3 8 17 3 8 17 7 18 19 7 18 19 24 25 26 24 25 26 2 8 17 2 8 17 7 20 21 7 20 21 27 28 29 27 28 29 11 12 11 12 11 12 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 1 13 1 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 -179.6579 0.1943 179.7929 61.1157 -61.5175 57.0055 177.3874 -63.1595 -178.4759 -58.094 61.3591 -57.8612 -179.0402 63.442 176.9238 55.7448 -61.773 -60.8668 178.9228 60.4376 64.3347 -55.8756 -174.3608 -56.9738 -177.2831 63.1564 178.5228 58.2135 -61.347 57.8014 -63.4587 179.0408 -176.9749 61.7649 -55.7355 -60.5015 -179.0105 60.8102 174.2855 55.7765 -64.4028 118.0356 -61.7033 -121.2564 59.0047 -1.5392 178.7218 56.9155 177.6706 -62.8606 176.4735 -62.7713 56.6974 -65.6838 55.0713 174.5401 -56.8811 -177.6482 62.918 65.6419 -55.1251 -174.5589 -176.4795 62.7534 -56.6803 -0.012 -179.8685 179.7272 -0.1293 179.8532 -0.2591 0.104 179.9918 -179.7709 0.1851 0.075 -179.969 -0.0239 179.9911 -179.9067 0.1083 0.0074 179.9794 -179.9493 0.0227 -0.033 179.9953 179.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:9,10,16,14,15,7,12,13,5,6,8,11,4,2,3,1/E:(1,2)(9,10)(14,15)/CRV:4.3,5.3,7.3,8.3,11.3,12.3/rA:36ONNCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s4;s2;s3;s1s8;s8;s11;s12;s13s14;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.819699 0.000000 3.819742 2.490872 0.000000 2.749418 1.514398 1.514394 0.000000 4.891862 1.498487 2.915323 2.500074 0.000000 4.891913 2.915347 1.498489 2.500090 2.510651 0.000000 5.563641 2.465501 2.465493 2.909296 1.532656 1.532657 0.000000 2.340195 2.446181 2.446165 1.520829 3.800185 3.800187 4.221517 0.000000 3.690493 1.494813 3.808796 2.464421 2.448196 4.285286 3.795839 2.925382 0.000000 3.690532 3.808788 1.494821 2.464395 4.285292 2.448264 3.795881 2.925276 4.926957 0.000000 1.384019 3.556234 3.556242 2.556674 4.882368 4.882388 5.449509 1.415796 3.573875 3.573810 0.000000 3.624803 2.998874 2.998863 2.536258 4.358618 4.358618 4.585622 1.395385 3.584418 3.584306 2.412089 0.000000 2.465123 4.714868 4.714903 3.850485 6.129066 6.129103 6.672853 2.458322 4.606316 4.606286 1.397653 2.811801 0.000000 4.160846 4.301702 4.301713 3.830203 5.715119 5.715133 5.980967 2.432414 4.609104 4.609017 2.781308 1.403284 2.429283 0.000000 3.710737 5.002110 5.002140 4.334379 6.466053 6.466084 6.882137 2.813557 5.034670 5.034618 2.406196 2.422586 1.401527 1.393573 0.000000 1.446786 5.204704 5.204962 4.192411 6.241575 6.241808 6.966089 3.677525 4.859045 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13227 0.85939 0.94082 0.89674 1.16187 1.09584 1.19514 0.35871 0.27073 0.36903 1.15956 0.83066 0.84137 0.79719 0.89653 1.07885 0.98883 0.07670 0.27653 0.16467 1.15956 0.83066 0.84137 0.79725 0.89545 1.07324 0.99553 0.07831 0.24892 0.19057 1.17442 0.81393 0.72947 0.67473 0.85496 0.86772 0.83093 0.03172 0.13575 0.06638 1.17435 0.81418 0.73262 0.61612 0.78689 0.93601 0.90095 0.06055 0.23777 0.12416 1.17435 0.81418 0.73258 0.61622 0.78785 0.90407 0.93194 0.06809 0.13092 0.22369 1.17427 0.81418 0.72498 0.61920 0.90643 0.88893 0.87511 0.17064 0.12796 0.09298 1.17431 0.81381 0.75025 0.41854 0.89683 0.87837 0.84349 -0.17783 -0.00856 0.12170 1.17427 0.81427 0.73377 0.69415 0.92643 0.93649 0.82197 0.20525 0.21423 0.12442 1.17427 0.81427 0.73376 0.69415 0.93615 0.83812 0.91064 0.21314 0.13665 0.19400 1.17440 0.81377 0.77171 0.34623 0.96417 0.79215 0.79991 -0.01298 0.06288 0.12647 1.17438 0.81394 0.75549 0.53583 0.94616 0.86593 0.80773 0.09937 0.15566 0.16919 1.17426 0.81407 0.74450 0.51933 0.91556 0.89199 0.85642 0.12524 0.14357 0.20425 1.17434 0.81414 0.75004 0.51955 0.91757 0.88174 0.83683 -0.03882 0.18519 0.22108 1.17439 0.81408 0.75385 0.53349 0.94423 0.85997 0.81468 0.10237 0.08100 0.15751 1.17432 0.81426 0.75111 0.68081 0.86101 0.86783 0.92380 0.14457 0.15223 0.17235 0.50644 0.25343 0.51453 0.26487 0.51468 0.30734 0.51467 0.30729 0.51453 0.26483 0.51407 0.29640 0.50771 0.27042 0.51568 0.28530 0.51480 0.26540 0.51223 0.23942 0.51223 0.23947 0.51480 0.26546 0.51568 0.28528 0.51146 0.21363 0.52052 0.23723 0.52004 0.25271 0.51960 0.25683 0.51492 0.24446 0.51705 0.26036 0.51705 0.26035 -0.8256 -2.1589 -1.5653 2.7915 -85.3496 -92.6742 -95.0810 3.1558 1.6121 2.5998 5.6854 -1.6392 -4.0461 3.1558 1.6121 2.5998 -51.6268 12.5649 -21.3054 -24.8591 -1.4115 -8.4590 -13.0583 5.9422 -8.8476 -17.7358 -2762.7537 -992.5498 -974.3645 -80.8656 -21.2230 -81.3048 12.9469 -10.8381 -21.2491 -629.0964 -638.9320 -292.0493 19.9367 -6.8109 -36.4375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:9,10,16,14,15,7,12,13,5,6,8,11,4,2,3,1/E:(1,2)(9,10)(14,15)/CRV:4.3,5.3,7.3,8.3,11.3,12.3/rA:36ONNCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s4;s2;s3;s1s8;s8;s11;s12;s13s14;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.899435 0.000000 3.942139 2.458253 0.000000 2.864348 1.500382 1.499541 0.000000 4.907835 1.484625 2.889781 2.471375 0.000000 4.942998 2.889595 1.484784 2.471076 2.500129 0.000000 5.635837 2.478828 2.479623 2.916940 1.534947 1.535527 0.000000 2.403696 2.470382 2.471531 1.526438 3.805746 3.806693 4.294946 0.000000 3.774364 1.481063 3.784858 2.468779 2.437382 4.275520 3.797662 2.900228 0.000000 3.863289 3.785421 1.481300 2.468473 4.275649 2.437267 3.798393 2.903478 4.935773 0.000000 1.410479 3.580060 3.604171 2.585928 4.864948 4.883408 5.499859 1.421880 3.569649 3.619287 0.000000 3.698635 3.031526 3.009722 2.529917 4.401907 4.386586 4.706801 1.412344 3.530959 3.494673 2.437968 0.000000 2.488974 4.748228 4.767981 3.882642 6.130931 6.146829 6.749194 2.466490 4.593978 4.636243 1.417876 2.821036 0.000000 4.238400 4.345560 4.332178 3.844431 5.765647 5.755354 6.113582 2.462819 4.562744 4.538572 2.829557 1.412671 2.452585 0.000000 3.761884 5.050425 5.054636 4.365601 6.502453 6.505924 7.000766 2.839804 5.008047 5.018038 2.447145 2.438818 1.413286 1.412614 0.000000 1.463416 5.303384 5.354808 4.327158 6.280898 6.325771 7.059476 3.741653 4.969976 5.080306 2.460028 4.897530 2.871626 5.128721 4.284589 0.000000 2.346822 2.155090 2.155103 1.128192 2.754403 2.754949 3.342198 2.175206 2.737759 2.738198 2.664572 3.455870 4.079130 4.636827 4.876045 3.729585 0.000000 5.747252 2.107895 3.886453 3.414318 1.105800 3.473307 2.186435 4.576331 2.625649 5.319614 5.640259 4.995996 6.820711 6.292500 7.093200 7.079235 3.750108 0.000000 4.717608 2.163639 3.324379 2.781140 1.124259 2.782735 2.179525 4.187785 2.732898 4.500691 4.998579 5.059359 6.350603 6.396159 6.942359 5.979604 2.586608 1.795744 0.000000 4.754856 3.323942 2.162945 2.780238 2.782384 1.124218 2.179912 4.188066 4.500528 2.731583 5.016557 5.045021 6.365886 6.386011 6.945145 6.027806 2.586524 3.802746 2.591356 0.000000 5.799039 3.886260 2.108088 3.413867 3.473492 1.105786 2.187450 4.577597 5.319393 2.625369 5.667677 4.972558 6.845309 6.276103 7.098609 7.147916 3.750632 4.336467 3.803099 1.795852 0.000000 6.491438 3.437735 3.438258 3.914251 2.178437 2.178698 1.106792 5.351400 4.608293 4.608514 6.495354 5.812947 7.786299 7.220280 8.091809 7.870063 4.149219 2.546170 2.480812 2.481259 2.546882 0.000000 6.169496 2.748895 2.749641 3.315994 2.170006 2.170036 1.104464 4.447740 4.096642 4.097512 5.787466 4.517468 6.901307 5.868044 6.927778 7.627105 4.018631 2.498015 3.094592 3.094597 2.498479 1.797150 0.000000 3.429976 2.178947 4.171721 2.782619 2.777376 4.537367 4.205985 3.323589 1.119034 5.163793 3.648337 4.264593 4.763620 5.252064 5.455877 4.474685 2.575219 3.070310 2.598459 4.482415 5.635181 4.882618 4.744216 0.000000 4.858514 2.113612 4.569281 3.417382 2.637012 4.862533 4.049361 3.892794 1.104695 5.845826 4.621566 4.287283 5.544328 5.265856 5.818508 5.997647 3.741474 2.339548 3.032946 5.147365 5.867113 4.726769 4.227761 1.800856 0.000000 3.507409 2.130098 4.098133 2.728113 3.397388 4.899958 4.600848 2.529303 1.101824 5.082443 3.018865 2.980604 3.788411 3.758071 4.100027 4.601297 3.117805 3.615865 3.762713 5.203426 5.890528 5.515195 4.757689 1.799001 1.787271 0.000000 3.604801 4.099845 2.130582 2.728877 4.901049 3.397513 4.602039 2.534196 5.083556 1.101848 3.078992 2.937993 3.840878 3.729105 4.113053 4.722197 3.119143 5.891809 5.204632 3.761794 3.615389 5.515864 4.758986 5.378388 6.042040 4.988649 0.000000 4.952171 4.569527 2.113783 3.416889 4.862135 2.635932 4.049586 3.896342 5.845612 1.104675 4.673799 4.247430 5.592257 5.238285 5.830880 6.121473 3.741501 5.866833 5.146667 3.030524 2.338206 4.726195 4.228434 6.132978 6.676179 6.040950 1.787391 0.000000 3.531637 4.172459 2.179584 2.782561 4.537583 2.778137 4.207084 3.326597 5.164010 1.119180 3.698910 4.233355 4.805988 5.230137 5.465323 4.601926 2.575901 5.635446 4.482644 2.597929 3.071030 4.883259 4.745390 5.148834 6.133569 5.377442 1.798914 1.800538 0.000000 4.547989 2.847695 2.801680 2.671378 4.040416 4.007256 4.133526 2.145406 3.636582 3.565252 3.415107 1.094443 3.915040 2.193227 3.442713 5.847096 3.762584 4.540164 4.881141 4.852286 4.488989 5.227026 3.731081 4.525990 4.206506 3.307411 3.228781 4.123581 4.466538 0.000000 2.764905 5.663745 5.691397 4.774067 7.002667 7.025845 7.682046 3.462115 5.366929 5.426629 2.191362 3.914957 1.093985 3.438354 2.171217 2.548714 4.778923 7.698613 7.103276 7.126328 7.734942 8.686066 7.908748 5.367742 6.315214 4.560276 4.631801 6.384370 5.429785 5.009020 0.000000 5.333264 5.050220 5.027917 4.710780 6.419635 6.401639 6.662868 3.452489 5.312302 5.271054 3.924643 2.181064 3.445501 1.095091 2.180926 6.200613 5.599496 6.845889 7.165046 7.147854 6.816615 7.760998 6.249465 6.114413 5.870740 4.510521 4.461935 5.821085 6.077042 2.537866 4.341917 0.000000 4.653952 6.109268 6.113886 5.461718 7.572349 7.576274 8.071484 3.935911 5.985889 5.996811 3.437147 3.436200 2.171300 2.181417 1.096129 4.928923 5.951851 8.123301 8.021397 8.024660 8.129536 9.167268 7.952409 6.425853 6.737888 5.014539 5.028281 6.751836 6.436313 4.358813 2.487265 2.518132 0.000000 2.046902 5.646711 5.705277 4.711517 6.409279 6.462552 7.204338 4.450392 5.306216 5.431116 3.335903 5.726330 3.945181 6.112654 5.353544 1.100193 3.889973 7.217857 5.920451 5.979582 7.299474 7.896306 7.903059 4.614293 6.300538 5.133746 5.264737 6.442763 4.763297 6.594860 3.642445 7.198767 6.026632 0.000000 2.133990 5.604714 6.035652 4.850582 6.676540 7.048861 7.613741 4.108247 5.002398 5.925017 2.784299 5.119981 2.856966 5.172660 4.202294 1.107587 4.363905 7.349672 6.423335 6.822587 7.929509 8.453873 8.121677 4.519406 5.938331 4.479427 5.501056 6.993052 5.562361 6.111592 2.345341 6.198395 4.713203 1.804515 0.000000 2.134084 6.000135 5.668369 4.856213 7.019092 6.733434 7.631240 4.113590 5.831695 5.123073 2.787256 5.128016 2.860033 5.180946 4.208473 1.107590 4.356345 7.880114 6.782246 6.474466 7.434908 8.470507 8.145405 5.447194 6.889589 5.397581 4.614590 6.080177 4.644544 6.119960 2.344202 6.207690 4.718914 1.804596 1.808666 0.000000 0.7966350 0.3717923 0.3564349 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 46756 LenC2= 8770 LenP2D= 29016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.37D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.859838429403 -690.946731628654 -0.086893199251 -691.103438850028 -0.156707221374 -691.110300594662 -0.006861744634 -691.125192292217 -0.014891697555 -691.125592088936 -0.000399796718 -691.125609250115 -0.000017161180 -691.125614726229 -0.000005476114 -691.125757941149 -0.000143214920 -691.125758020299 -0.000000079150 -691.125758277162 -0.000000256863 -691.125758436554 -0.000000159392 -691.125758450212 -0.000000013658 -691.125758450531 -0.000000000319 -691.125758450603 -0.000000000072 -691.125758450621 -0.000000000018 -691.125758450595 0.000000000027 -691.125758451 17 6.879401671133e+02 -3.955007714685e+03 1.402951775165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24831481e-01 -8.49374329e-01 -6.15829779e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004574090 -0.006677657 -0.005284467 0.004860429 -0.009573102 -0.009652395 0.004999233 -0.011547584 -0.007002265 0.004686137 0.007974986 0.005954630 -0.004074027 0.011555208 0.006208914 -0.003823844 0.008970561 0.009757555 0.003487641 0.003912756 0.002446151 -0.000422337 -0.005133076 -0.003896894 -0.005287585 0.010946681 0.012710317 -0.005584350 0.014915224 0.007361809 0.012260219 0.003737266 0.002159300 0.008168537 0.007549974 0.005126590 -0.004868562 -0.001359328 -0.000721702 0.002670504 0.008275683 0.006005055 -0.011648776 0.000277020 0.000885113 0.011898484 -0.003083012 -0.002985741 0.002277108 0.003723738 0.002630019 -0.001783280 -0.002775946 0.000602249 -0.000592203 -0.005758724 -0.002595578 -0.000665137 -0.004203641 -0.004761059 -0.001987305 -0.000366182 -0.002664527 0.002479235 -0.002079975 -0.001695001 -0.001257332 -0.003448701 -0.002516119 0.002739832 -0.009022658 -0.004707014 0.002873298 0.001398315 -0.000747494 -0.000180674 -0.001003560 -0.000405563 -0.000171155 -0.000674846 -0.000804693 0.003005643 -0.000184375 0.001339499 0.002603684 -0.006887830 -0.007499341 0.000518040 -0.001356896 -0.000984449 -0.005321697 -0.004254629 -0.002873246 -0.001780304 0.004458246 0.003421979 -0.004468988 0.001015429 0.001013341 -0.005514718 -0.005197308 -0.003590725 -0.007570426 0.001078047 -0.005319746 -0.007099415 -0.005200102 0.003085496 0.014915224 0.005461585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.132437742338 -691.132452450487 -0.000014708149 -691.132452211729 0.000000238758 -691.132452614702 -0.000000402973 -691.132452628164 -0.000000013463 -691.132452630470 -0.000000002305 -691.132452630569 -0.000000000100 -691.132452630619 -0.000000000050 -691.132452630625 -0.000000000006 -691.132452631 9 6.875976196467e+02 -3.941969153803e+03 1.396572684382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790151 -13.978486 -13.978297 -9.959454 -9.951007 -9.941537 -9.907883 -9.907732 -9.903099 -9.901540 -9.900935 -9.896003 -9.895710 -9.892937 -9.891667 -9.882242 -0.964774 -0.854358 -0.798417 -0.768424 -0.705324 -0.679974 -0.669059 -0.633865 -0.619038 -0.612542 -0.566305 -0.544997 -0.535321 -0.519652 -0.480953 -0.470389 -0.435182 -0.427505 -0.420062 -0.412820 -0.409213 -0.396970 -0.389338 -0.382167 -0.381087 -0.362988 -0.357860 -0.347985 -0.343373 -0.339618 -0.330448 -0.325975 -0.315087 -0.306059 -0.303147 -0.286029 -0.284568 -0.275789 -0.272027 -0.266888 -0.215990 -0.189177 -0.156440 -0.152150 -0.035275 -0.018982 0.041294 0.086001 0.088687 0.092693 0.101661 0.104105 0.105958 0.123930 0.125346 0.129608 0.136486 0.138112 0.146971 0.155660 0.159317 0.166868 0.169131 0.170626 0.176370 0.180566 0.181515 0.188682 0.189465 0.194797 0.197243 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22.798995 31.567755 31.573663 41.569105 29.116445 22.048784 22.048793 15.955502 15.958296 15.958864 15.958096 15.958084 15.955820 15.954343 15.953090 15.957123 15.957119 15.955527 15.954177 15.956770 2.532494 1.662904 1.815622 1.543312 1.459385 1.636006 1.631825 1.605456 1.547391 1.486269 1.495770 1.520898 1.484655 1.569574 1.270940 1.384248 1.329917 1.300003 1.199540 1.236052 1.185712 1.150721 1.236998 1.244630 1.027465 1.351753 1.412899 1.343271 1.052046 1.151999 1.108437 1.117776 1.480203 1.289130 1.409075 1.273486 1.700084 1.450710 1.468573 1.744227 1.203322 1.683319 1.747864 1.606016 1.434568 1.604269 1.883391 1.139573 1.319023 1.666545 1.250481 1.102938 1.277667 1.471545 1.357820 1.276922 1.152375 1.107464 1.120685 1.368612 1.246480 1.184614 1.464719 1.695324 1.137818 1.537101 1.543058 1.119818 1.375092 1.148888 1.631726 1.399871 1.144143 1.186185 1.384665 1.267362 1.547646 1.465251 1.303584 1.510773 1.294711 1.784475 1.683673 1.636116 1.632990 1.263977 1.770964 2.029188 1.483746 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.280539 -0.110883 -0.110864 -0.180004 -0.383612 -0.383887 -0.394669 0.289096 -0.645247 -0.645142 0.161292 -0.323680 -0.389185 -0.261644 -0.235563 -0.542292 0.240136 0.220602 0.177984 0.178036 0.220639 0.189529 0.221865 0.199016 0.219798 0.248347 0.248308 0.219741 0.199038 0.274902 0.242249 0.227246 0.223570 0.240625 0.222595 0.222596 0.00000 -9.94154 -9.90788 -9.90773 -9.90310 -9.90154 -9.90094 -9.89600 -9.89571 -9.89294 -9.89167 -9.88224 -0.96477 -0.85436 -0.79842 -0.76842 -0.70532 -0.67997 -0.66906 -0.63387 -0.61904 -0.61254 -0.56630 -0.54500 -0.53532 -0.51965 -0.48095 -0.47039 -0.43518 -0.42750 -0.42006 -0.41282 -0.40921 -0.39697 -0.38934 -0.38217 -0.38109 -0.36299 -0.35786 -0.34798 -0.34337 -0.33962 -0.33045 -0.32597 -0.31509 -0.30606 -0.30315 -0.28603 -0.28457 -0.27579 -0.27203 -0.26689 -0.21599 -0.18918 -0.15644 -0.15215 -0.03527 -0.01898 0.04129 0.08600 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79015 -13.97849 -13.97830 -9.95945 -9.95101 -9.94154 -9.90788 -9.90773 -9.90310 -9.90154 -9.90094 -9.89600 -9.89571 -9.89294 -9.89167 -9.88224 -0.96477 -0.85436 -0.79842 -0.76842 -0.70532 -0.67997 -0.66906 -0.63387 -0.61904 -0.61254 -0.56630 -0.54500 -0.53532 -0.51965 -0.48095 -0.47039 -0.43518 -0.42750 -0.42006 -0.41282 -0.40921 -0.39697 -0.38934 -0.38217 -0.38109 -0.36299 -0.35786 -0.34798 -0.34337 -0.33962 -0.33045 -0.32597 -0.31509 -0.30606 -0.30315 -0.28603 -0.28457 -0.27579 -0.27203 -0.26689 -0.21599 -0.18918 -0.15644 -0.15215 -0.03527 -0.01898 0.04129 0.08600 0.08869 0.09269 0.10166 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85937 0.94310 0.90460 1.15059 1.09461 1.18531 0.35548 0.28560 0.36948 1.15946 0.83077 0.83593 0.77371 0.89910 1.08264 1.01115 0.06387 0.26092 0.17798 1.15946 0.83077 0.83552 0.77478 0.89867 1.10619 0.98866 0.06639 0.27706 0.16047 1.17440 0.81395 0.72913 0.66747 0.85738 0.87059 0.83379 0.03630 0.13430 0.06198 1.17435 0.81418 0.73253 0.61485 0.79187 0.93485 0.89858 0.05373 0.23329 0.13073 1.17435 0.81418 0.73243 0.61542 0.79272 0.90010 0.93217 0.06301 0.13747 0.21773 1.17427 0.81419 0.72540 0.61510 0.89914 0.89393 0.87690 0.16027 0.13232 0.09213 1.17432 0.81385 0.74707 0.44864 0.89431 0.87112 0.84182 -0.16439 -0.02066 0.11525 1.17428 0.81429 0.73297 0.69738 0.92557 0.92853 0.82597 0.19986 0.20934 0.12919 1.17428 0.81429 0.73290 0.69774 0.93693 0.84505 0.89789 0.20987 0.14617 0.18294 1.17445 0.81379 0.76914 0.38412 0.95339 0.78438 0.79313 -0.00994 0.06467 0.12252 1.17440 0.81395 0.75442 0.54836 0.94350 0.85829 0.80663 0.08602 0.15629 0.17399 1.17431 0.81408 0.74454 0.53604 0.90670 0.88338 0.85004 0.11879 0.14591 0.20312 1.17438 0.81416 0.74970 0.53512 0.91138 0.87351 0.83215 -0.02798 0.18303 0.21845 1.17442 0.81411 0.75370 0.54718 0.93827 0.85159 0.81058 0.10320 0.08607 0.15706 1.17435 0.81431 0.74786 0.68690 0.84532 0.87223 0.91711 0.14447 0.16026 0.17685 0.50790 0.26237 0.51699 0.26075 0.50991 0.32165 0.50996 0.32150 0.51700 0.26083 0.51239 0.30195 0.51083 0.26723 0.50888 0.30062 0.51368 0.26980 0.51265 0.23813 0.51254 0.23763 0.51368 0.26954 0.50886 0.30102 0.51080 0.21030 0.51620 0.24857 0.51599 0.25941 0.51630 0.26276 0.51326 0.24432 0.51170 0.26803 0.51172 0.26805 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.280450 -0.095527 -0.097950 -0.179290 -0.378940 -0.379573 -0.383647 0.278665 -0.637375 -0.638061 0.150352 -0.315847 -0.376909 -0.263900 -0.236180 -0.539656 0.229728 0.222268 0.168440 0.168547 0.222168 0.185661 0.221942 0.190505 0.216519 0.249215 0.249828 0.216775 0.190119 0.278898 0.235224 0.224598 0.220943 0.242418 0.220270 0.220223 0.00000 -4.21030096e-01 -7.66207206e-01 -5.53048033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0702 -1.9475 -1.4057 2.6295 -84.9084 -93.2125 -95.0513 3.2819 1.8560 2.7024 6.1490 -2.1551 -3.9939 3.2819 1.8560 2.7024 -54.9512 14.1061 -19.0119 -27.6229 -2.3722 -9.4433 -14.4723 5.3825 -11.2976 -20.5023 -2811.9333 -983.6436 -999.1542 -91.6419 -31.4161 -85.5497 11.8215 -17.5140 -24.4814 -635.4401 -650.0130 -291.8022 20.8251 -6.3046 -36.9696 0 -691.1324526 3.696E-9 2.403E-5 4.5716169,-1.6022784,-2.9693385,2.439994,1.379872,2.009161 C01 [X(C13H20N2O1)] -0.4210301 -0.7662072 -0.553048 @ -0.000045313 0.000019908 0.000033149 0.000048592 -0.000020299 -0.000052419 0.000071351 -0.000015355 -0.000015224 0.000043339 -0.000038631 -0.000033716 -0.000080445 -0.000025682 0.000019849 -0.000059300 0.000014181 -0.000019745 -0.000032271 -0.000012597 -0.000015981 -0.000001562 0.000032704 0.000021115 0.000040790 -0.000054137 0.000065053 0.000042367 0.000047024 -0.000049144 0.000031636 -0.000033601 -0.000036628 0.000007689 0.000002662 -0.000006158 -0.000014216 -0.000009737 -0.000004782 0.000027772 0.000008358 0.000011351 -0.000026771 -0.000007459 -0.000001627 0.000020104 0.000018859 0.000016827 -0.000027031 0.000019930 0.000016728 -0.000000015 0.000003244 -0.000006785 0.000006468 0.000014898 -0.000000489 0.000004665 0.000008744 0.000006228 0.000002907 0.000006392 0.000004471 0.000010853 0.000002683 0.000002375 0.000000628 0.000009814 -0.000009736 -0.000012595 -0.000004530 0.000000367 -0.000013284 0.000017908 -0.000011274 -0.000012904 0.000012656 -0.000009048 -0.000003487 0.000000632 0.000019571 -0.000006500 -0.000003123 0.000020736 -0.000001830 -0.000002712 -0.000006216 0.000004471 -0.000001244 0.000002512 -0.000000044 -0.000020729 -0.000002766 -0.000007340 0.000014503 0.000007229 -0.000002948 0.000017211 0.000017882 -0.000005073 -0.000016299 -0.000002995 -0.000007465 0.000004930 -0.000000560 -0.000003239 -0.000011103 0.000019850 200.1518999999999 AuxInfo=1/0/N:9,10,16,14,15,7,12,13,5,6,8,11,4,2,3,1/E:(1,2)(9,10)(14,15)/CRV:4.3,5.3,7.3,8.3,11.3,12.3/rA:36ONNCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s4;s2;s3;s1s8;s8;s11;s12;s13s14;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000288754 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:9,10,16,14,15,7,12,13,5,6,8,11,4,2,3,1/E:(1,2)(9,10)(14,15)/CRV:4.3,5.3,7.3,8.3,11.3,12.3/rA:36ONNCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s4;s2;s3;s1s8;s8;s11;s12;s13s14;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21102.inp" -scrdir="/scratch/" chk=000288754-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 000288754 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000079 0.079258 0.028863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.6663945029 200 464 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:9,10,16,14,15,7,12,13,5,6,8,11,4,2,3,1/E:(1,2)(9,10)(14,15)/CRV:4.3,5.3,7.3,8.3,11.3,12.3/rA:36ONNCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s4;s2;s3;s1s8;s8;s11;s12;s13s14;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.899436 0.000000 3.942139 2.458254 0.000000 2.864349 1.500383 1.499541 0.000000 4.907835 1.484624 2.889780 2.471375 0.000000 4.942998 2.889596 1.484784 2.471076 2.500129 0.000000 5.635838 2.478829 2.479623 2.916940 1.534948 1.535527 0.000000 2.403696 2.470382 2.471531 1.526438 3.805746 3.806693 4.294946 0.000000 3.774365 1.481062 3.784858 2.468780 2.437381 4.275519 3.797662 2.900229 0.000000 3.863288 3.785421 1.481300 2.468473 4.275648 2.437268 3.798393 2.903477 4.935773 0.000000 1.410479 3.580061 3.604171 2.585928 4.864948 4.883408 5.499860 1.421881 3.569650 3.619287 0.000000 3.698635 3.031526 3.009722 2.529917 4.401906 4.386586 4.706801 1.412344 3.530959 3.494672 2.437969 0.000000 2.488973 4.748227 4.767981 3.882641 6.130930 6.146829 6.749194 2.466490 4.593978 4.636242 1.417875 2.821036 0.000000 4.238400 4.345560 4.332178 3.844431 5.765647 5.755355 6.113582 2.462818 4.562744 4.538572 2.829556 1.412672 2.452584 0.000000 3.761883 5.050425 5.054637 4.365601 6.502452 6.505924 7.000766 2.839804 5.008047 5.018038 2.447144 2.438818 1.413286 1.412613 0.000000 1.463416 5.303385 5.354809 4.327158 6.280898 6.325771 7.059477 3.741654 4.969977 5.080306 2.460028 4.897531 2.871626 5.128720 4.284589 0.000000 2.346822 2.155091 2.155103 1.128192 2.754404 2.754950 3.342200 2.175207 2.737759 2.738198 2.664572 3.455871 4.079129 4.636828 4.876045 3.729585 0.000000 5.747253 2.107895 3.886452 3.414318 1.105800 3.473307 2.186435 4.576331 2.625648 5.319614 5.640259 4.995995 6.820711 6.292500 7.093200 7.079235 3.750108 0.000000 4.717609 2.163639 3.324379 2.781140 1.124259 2.782734 2.179525 4.187785 2.732898 4.500691 4.998579 5.059359 6.350602 6.396159 6.942359 5.979604 2.586609 1.795743 0.000000 4.754856 3.323942 2.162945 2.780237 2.782384 1.124218 2.179913 4.188065 4.500528 2.731584 5.016557 5.045021 6.365886 6.386011 6.945145 6.027806 2.586524 3.802746 2.591356 0.000000 5.799039 3.886260 2.108088 3.413867 3.473492 1.105786 2.187449 4.577597 5.319392 2.625369 5.667677 4.972558 6.845308 6.276103 7.098609 7.147916 3.750633 4.336467 3.803099 1.795852 0.000000 6.491438 3.437735 3.438258 3.914251 2.178438 2.178698 1.106793 5.351401 4.608293 4.608514 6.495354 5.812947 7.786299 7.220281 8.091809 7.870064 4.149220 2.546171 2.480812 2.481260 2.546882 0.000000 6.169496 2.748895 2.749641 3.315994 2.170006 2.170036 1.104463 4.447740 4.096641 4.097513 5.787467 4.517468 6.901307 5.868045 6.927778 7.627105 4.018632 2.498015 3.094592 3.094597 2.498479 1.797150 0.000000 3.429977 2.178947 4.171721 2.782619 2.777376 4.537366 4.205985 3.323589 1.119034 5.163793 3.648337 4.264594 4.763619 5.252064 5.455877 4.474686 2.575219 3.070310 2.598459 4.482415 5.635181 4.882618 4.744216 0.000000 4.858514 2.113611 4.569281 3.417383 2.637011 4.862532 4.049361 3.892795 1.104694 5.845826 4.621567 4.287283 5.544328 5.265857 5.818508 5.997647 3.741474 2.339547 3.032945 5.147364 5.867112 4.726769 4.227761 1.800855 0.000000 3.507409 2.130098 4.098133 2.728114 3.397387 4.899958 4.600849 2.529304 1.101825 5.082443 3.018866 2.980605 3.788411 3.758070 4.100027 4.601297 3.117806 3.615864 3.762713 5.203426 5.890528 5.515195 4.757689 1.799001 1.787272 0.000000 3.604800 4.099846 2.130583 2.728876 4.901049 3.397514 4.602039 2.534196 5.083556 1.101848 3.078991 2.937993 3.840877 3.729105 4.113053 4.722197 3.119143 5.891809 5.204632 3.761794 3.615390 5.515864 4.758986 5.378388 6.042040 4.988648 0.000000 4.952171 4.569528 2.113783 3.416889 4.862134 2.635932 4.049586 3.896342 5.845612 1.104675 4.673799 4.247430 5.592257 5.238285 5.830880 6.121474 3.741501 5.866833 5.146667 3.030524 2.338206 4.726195 4.228434 6.132978 6.676179 6.040950 1.787392 0.000000 3.531638 4.172460 2.179584 2.782561 4.537583 2.778137 4.207084 3.326597 5.164010 1.119179 3.698910 4.233355 4.805987 5.230137 5.465323 4.601927 2.575901 5.635446 4.482645 2.597929 3.071029 4.883258 4.745390 5.148834 6.133569 5.377442 1.798914 1.800538 0.000000 4.547989 2.847696 2.801680 2.671378 4.040416 4.007257 4.133527 2.145406 3.636583 3.565252 3.415107 1.094442 3.915039 2.193227 3.442712 5.847096 3.762584 4.540164 4.881141 4.852286 4.488989 5.227027 3.731082 4.525990 4.206507 3.307411 3.228780 4.123581 4.466537 0.000000 2.764905 5.663745 5.691397 4.774068 7.002666 7.025845 7.682047 3.462115 5.366930 5.426629 2.191362 3.914957 1.093985 3.438353 2.171217 2.548715 4.778923 7.698613 7.103276 7.126328 7.734942 8.686066 7.908748 5.367743 6.315214 4.560276 4.631801 6.384370 5.429785 5.009019 0.000000 5.333264 5.050220 5.027917 4.710780 6.419634 6.401639 6.662868 3.452489 5.312302 5.271054 3.924643 2.181063 3.445501 1.095091 2.180925 6.200613 5.599496 6.845889 7.165046 7.147853 6.816615 7.760999 6.249465 6.114412 5.870740 4.510521 4.461935 5.821085 6.077041 2.537866 4.341917 0.000000 4.653952 6.109268 6.113887 5.461718 7.572348 7.576275 8.071485 3.935912 5.985890 5.996811 3.437147 3.436200 2.171300 2.181416 1.096129 4.928924 5.951851 8.123301 8.021397 8.024660 8.129536 9.167269 7.952409 6.425854 6.737889 5.014539 5.028281 6.751836 6.436313 4.358813 2.487265 2.518132 0.000000 2.046902 5.646711 5.705277 4.711517 6.409279 6.462552 7.204339 4.450392 5.306216 5.431116 3.335902 5.726330 3.945181 6.112654 5.353544 1.100192 3.889972 7.217856 5.920451 5.979581 7.299474 7.896306 7.903059 4.614293 6.300538 5.133746 5.264737 6.442763 4.763298 6.594860 3.642445 7.198766 6.026632 0.000000 2.133990 5.604714 6.035652 4.850581 6.676539 7.048860 7.613741 4.108248 5.002398 5.925016 2.784299 5.119981 2.856966 5.172659 4.202294 1.107587 4.363905 7.349671 6.423335 6.822587 7.929509 8.453873 8.121676 4.519406 5.938331 4.479427 5.501055 6.993051 5.562361 6.111591 2.345341 6.198395 4.713204 1.804514 0.000000 2.134084 6.000136 5.668370 4.856213 7.019092 6.733434 7.631240 4.113591 5.831696 5.123072 2.787256 5.128017 2.860034 5.180946 4.208474 1.107590 4.356345 7.880114 6.782247 6.474466 7.434908 8.470508 8.145405 5.447194 6.889589 5.397581 4.614590 6.080177 4.644545 6.119961 2.344203 6.207690 4.718914 1.804596 1.808666 0.000000 C13H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:9,10,16,14,15,7,12,13,5,6,8,11,4,2,3,1/E:(1,2)(9,10)(14,15)/CRV:4.3,5.3,7.3,8.3,11.3,12.3/rA:36ONNCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s4;s2;s3;s1s8;s8;s11;s12;s13s14;s1;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7966350 0.3717923 0.3564348 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= 46756 LenC2= 8770 LenP2D= 29016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.37D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.876381157441 -690.955377078482 -0.078995921041 -691.107820244087 -0.152443165605 -691.114948423334 -0.007128179248 -691.131961457899 -0.017013034565 -691.132559870769 -0.000598412870 -691.132579866526 -0.000019995758 -691.132586722701 -0.000006856174 -691.132459654964 0.000127067737 -691.132459923377 -0.000000268413 -691.132460042908 -0.000000119531 -691.132460302057 -0.000000259149 -691.132460317391 -0.000000015334 -691.132460317804 -0.000000000412 -691.132460317910 -0.000000000107 -691.132460317913 -0.000000000003 -691.132460318 16 6.875975834563e+02 -3.941969217604e+03 1.396572779327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085743. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.62D+02 9.69D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 6.97D+01 2.05D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 3.29D-01 5.99D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 1.02D-04 1.04D-03. 59 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 1.06D-08 8.60D-06. 4 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 6.27D-13 6.21D-08. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 4.94D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.268 -3.879 156.460 -0.574 4.482 121.872 307.278 -4.678 304.133 -0.716 17.444 184.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2579.500S 2018-04-14T06:31:55.000+02:00 -18.79016 -13.97847 -13.97828 -9.95947 -9.95101 -9.94153 -9.90789 -9.90774 -9.90311 -9.90154 -9.90094 -9.89599 -9.89570 -9.89294 -9.89167 -9.88224 -0.96478 -0.85435 -0.79841 -0.76843 -0.70533 -0.67997 -0.66906 -0.63386 -0.61903 -0.61254 -0.56630 -0.54499 -0.53532 -0.51965 -0.48096 -0.47039 -0.43518 -0.42751 -0.42006 -0.41282 -0.40922 -0.39697 -0.38933 -0.38216 -0.38108 -0.36299 -0.35785 -0.34799 -0.34337 -0.33961 -0.33045 -0.32598 -0.31508 -0.30605 -0.30315 -0.28603 -0.28457 -0.27579 -0.27203 -0.26689 -0.21599 -0.18918 -0.15643 -0.15214 -0.03528 -0.01898 0.04129 0.08599 0.08869 0.09269 0.10165 0.10410 0.10596 0.12393 0.12536 0.12961 0.13649 0.13811 0.14697 0.15565 0.15933 0.16688 0.16913 0.17062 0.17638 0.18057 0.18151 0.18870 0.18947 0.19481 0.19725 0.20135 0.20516 0.21284 0.22514 0.23456 0.23991 0.24582 0.24779 0.24977 0.25944 0.26796 0.27128 0.27541 0.28538 0.29026 0.30816 0.31014 0.31816 0.34195 0.34756 0.35087 0.35493 0.36502 0.36802 0.37811 0.38331 0.38471 0.39680 0.39879 0.40988 0.41792 0.42030 0.42314 0.43181 0.45119 0.45828 0.47168 0.48598 0.49162 0.50047 0.52892 0.52989 0.53495 0.58023 0.58832 0.60475 0.61319 0.61664 0.63631 0.64866 0.68423 0.72927 0.73995 0.75850 0.78640 0.79269 0.81413 0.83441 0.85499 0.86535 0.88339 0.90868 0.92080 0.92742 0.95287 0.96902 0.98200 0.99682 1.00212 1.02110 1.02124 1.04493 1.04696 1.05861 1.07029 1.08901 1.10002 1.10876 1.15639 1.15861 1.16107 1.16383 1.16506 1.20265 1.20963 1.23017 1.24448 1.25604 1.28837 1.30191 1.36108 1.46486 1.47444 1.52296 1.57697 1.65357 1.80652 22.34736 22.51301 22.52125 22.56494 22.58746 22.59319 22.59863 22.63054 22.66653 22.68651 22.70245 22.71922 22.79899 31.56777 31.57368 41.56910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.280364 -0.095592 -0.098124 -0.179080 -0.379153 -0.379589 -0.383375 0.278422 -0.637312 -0.637816 0.150492 -0.315910 -0.376842 -0.263936 -0.236222 -0.539675 0.229691 0.222303 0.168459 0.168515 0.222170 0.185638 0.221852 0.190504 0.216498 0.249191 0.249800 0.216727 0.190082 0.278888 0.235249 0.224594 0.220970 0.242431 0.220277 0.220237 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 O N N C C C C C C C C C C C C C -0.280364 -0.095592 -0.098124 0.050611 0.011609 0.011096 0.024114 0.278422 0.018881 0.018793 0.150492 -0.037022 -0.141592 -0.039341 -0.015252 0.143271 0.00000 5.61343428e-01 8.58478999e-01 1.33306319e-01 1.88268455e+02 -3.87867838e+00 1.56459758e+02 -5.74332224e-01 4.48188361e+00 1.21871694e+02 -20.4126 -6.4902 -0.0009 -0.0009 -0.0009 8.3584 27.6735 58.4165 76.2046 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6467 58.0210 76.0543 96.7277 127.5228 136.5472 173.1323 193.3716 205.4528 213.8466 252.3464 252.9002 287.6474 313.2432 329.7334 340.8153 359.9705 429.2902 436.0445 444.6974 482.5429 499.6135 552.3853 555.9098 561.7129 624.8804 735.7599 752.5146 756.8922 791.0420 833.3383 835.4051 856.5455 901.4449 920.6822 941.0731 959.1930 974.8938 987.7565 995.6918 1034.2415 1042.1411 1081.8334 1082.7176 1098.5289 1103.6692 1110.9008 1116.4735 1126.1690 1147.9973 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