Gaussian 09 GINC-KIMIK2022 CBGUSER 000215666 EM64L-G09RevD.01 11-Dec-2017 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 260.2053999999998 0 1 AuxInfo=1/0/N:20,21,7,5,8,18,19,4,15,9,17,16,6,12,10,13,11,14,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:43O1N2NCCC3CCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s2s6s9;s6;s11;s2s12;s1s3s11;s12;s3;s13;s15;s17s18;s16;s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s15;s16;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-563.inp" -scrdir="/scratch/" chk=000215666.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 000215666 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 16 14 14 12 12 12 12 12 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 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 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 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 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 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 14 10 13 14 16 34 5 6 22 23 7 24 25 10 11 8 26 27 9 28 29 10 30 31 12 14 13 15 17 18 32 20 21 33 19 35 19 36 37 38 39 40 41 42 43 1.2629 1.35 1.3876 1.3822 1.4809 1.0237 1.5589 1.5199 1.1025 1.1093 1.5467 1.1088 1.108 1.4509 1.4064 1.546 1.1088 1.1105 1.5566 1.1077 1.1082 1.5191 1.1099 1.1031 1.4435 1.518 1.4467 1.4345 1.4307 1.3976 1.0954 1.5456 1.5458 1.1051 1.3969 1.0943 1.4308 1.0957 1.0955 1.1049 1.1072 1.1042 1.1039 1.105 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 14 14 16 5 5 5 6 6 22 4 4 4 7 7 24 4 4 10 5 5 5 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 2 2 6 6 6 12 11 11 13 2 2 12 1 1 3 12 12 18 3 3 3 20 20 21 13 13 19 15 15 19 17 17 18 16 16 16 38 38 39 16 16 16 41 41 42 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 16 34 34 6 22 23 22 23 23 7 24 25 24 25 25 10 11 11 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 6 9 9 12 14 14 13 15 15 12 17 17 3 11 11 18 32 32 20 21 33 21 33 33 19 35 35 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.8693 123.5494 118.2184 118.2318 114.2291 109.3807 108.3762 109.2667 109.441 105.8063 114.6403 109.3692 107.9187 109.9522 108.1277 106.4931 119.9653 121.961 118.0527 115.4602 108.8303 108.4576 108.8473 108.5658 106.2966 114.5729 108.2577 110.1951 107.9424 109.1127 106.4194 114.293 108.6376 109.6365 110.2086 106.3581 107.4887 123.2322 115.6296 121.1341 120.1362 120.4144 119.4116 117.3426 123.9907 118.6577 122.3501 118.0255 119.6222 122.8234 122.7733 114.3999 120.5849 119.4436 119.9626 110.4999 110.4356 104.8921 112.034 109.4255 109.2994 120.4731 117.4294 122.0959 120.548 119.8973 119.5533 120.107 120.2247 119.6661 110.2641 111.1789 110.912 107.7423 108.226 108.4056 110.759 110.3322 111.1601 108.3375 108.3877 107.7592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 13 13 10 10 16 16 34 34 14 14 14 34 34 34 6 6 6 22 22 22 23 23 23 5 5 22 22 23 23 4 4 4 24 24 24 25 25 25 4 4 11 11 4 4 10 10 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 6 6 14 14 6 6 12 12 11 11 15 15 11 11 13 13 2 2 12 12 12 12 32 32 3 3 3 21 21 21 33 33 33 3 3 3 20 20 20 33 33 33 13 13 35 35 15 15 36 36 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 10 10 13 13 14 14 14 14 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 6 9 12 17 1 11 1 11 20 21 33 20 21 33 7 24 25 7 24 25 7 24 25 10 11 10 11 10 11 8 26 27 8 26 27 8 26 27 2 9 2 9 12 14 12 14 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 6 2 6 2 6 13 15 13 15 1 3 1 3 2 17 2 17 18 32 18 32 19 35 19 35 19 36 19 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 37 18 37 17 37 17 37 -0.5174 -179.7884 0.4889 -178.9587 -0.2076 -179.5451 179.5593 0.2218 -119.5454 115.9322 -1.7164 60.6877 -63.8347 178.5167 -80.6615 43.3387 158.803 156.5265 -79.4733 35.991 41.6211 165.6213 -78.9144 64.844 -113.4578 -172.2821 9.4161 -56.8547 124.8436 61.9764 -175.3132 -60.0752 -61.7132 60.9973 176.2352 -177.6036 -54.8932 60.3448 -178.7911 0.4411 -0.4237 178.8085 179.721 -2.5264 1.388 179.1406 -61.4812 178.0182 62.0103 175.8174 55.3168 -60.6911 60.5124 -59.9882 -175.996 79.6705 -43.8479 -161.0461 -159.6546 76.827 -40.3712 -44.3989 -167.9173 74.8845 114.0009 -65.2868 -123.3307 57.3816 -7.1129 173.5995 -1.4004 177.4908 -179.1755 -0.2843 -69.0125 110.3254 108.7563 -71.9058 0.4563 179.8953 -178.496 0.943 -179.5101 -0.5983 -0.6326 178.2792 178.955 -0.5831 -0.5081 179.9538 -0.1211 179.4378 -179.0273 0.5316 178.1466 -62.4196 58.2798 -58.2497 61.1841 -178.1164 63.1358 -177.4304 -56.7309 -57.1387 -177.0903 63.4222 179.2214 59.2698 -60.2177 57.7634 -62.1882 178.3243 -0.2532 -179.7222 179.2629 -0.2061 0.5766 -179.9515 -178.9837 0.4882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12979 LenP2D= 41216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.70D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 2 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00449 0.00497 0.00527 0.00622 0.00809 0.00945 0.01143 0.01145 0.01230 0.01288 0.01442 0.01563 0.01633 0.01656 0.01801 0.01809 0.01892 0.01908 0.01927 0.01938 0.01966 0.02012 0.02465 0.02831 0.03727 0.03764 0.04277 0.04502 0.04591 0.04632 0.04788 0.05250 0.05416 0.05433 0.05522 0.05526 0.05856 0.06039 0.06263 0.07114 0.08170 0.08598 0.08607 0.08739 0.09545 0.09584 0.10110 0.12502 0.12682 0.14158 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16067 0.16561 0.16911 0.17976 0.22000 0.22017 0.22271 0.22566 0.23228 0.24485 0.24966 0.24979 0.24989 0.24992 0.24998 0.25942 0.26395 0.27001 0.27531 0.27613 0.28013 0.28029 0.29564 0.30228 0.30877 0.32543 0.32613 0.32676 0.32729 0.32732 0.32791 0.32815 0.32844 0.32903 0.32905 0.33128 0.33136 0.33150 0.33222 0.33249 0.33340 0.33403 0.34166 0.34183 0.34191 0.34320 0.34473 0.34572 0.37204 0.38248 0.38508 0.39786 0.40731 0.43267 0.43755 0.44645 0.45609 0.46900 0.51606 0.53576 0.68721 RFO step: Lambda=-3.89679299D-06. 1 2 3 0.00128319 0.00000195 0.00000000 0.00000063 0.00000004 0.00000004 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 R38 R39 R40 R41 R42 R43 R44 R45 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.39987 2.55099 2.62213 2.61890 2.79856 1.93421 2.94578 2.87258 2.08342 2.09627 2.92284 2.09527 2.09379 2.74189 2.65783 2.92140 2.09524 2.09862 2.94147 2.09327 2.09420 2.87069 2.09738 2.08460 2.72773 2.87186 2.73386 2.71076 2.70355 2.64103 2.07015 2.92078 2.92113 2.08817 2.63978 2.06796 2.70384 2.07053 2.07023 2.08796 2.09219 2.08666 2.08619 2.08821 2.09215 2.07453 2.15706 2.06426 2.06186 1.99372 1.90873 1.89145 1.90742 1.91016 1.84659 2.00083 1.90882 1.88359 1.91907 1.88714 1.85867 2.09357 2.12870 2.06055 2.01518 1.89940 1.89297 1.89974 1.89484 1.85523 1.99967 1.88945 1.92326 1.88397 1.90437 1.85738 1.99480 1.89610 1.91347 1.92351 1.85632 1.87602 2.15089 2.01790 2.11432 2.09639 2.10187 2.08422 2.04834 2.16380 2.07089 2.13538 2.05989 2.08788 2.14853 2.14222 1.99238 2.10465 2.08471 2.09368 1.92875 1.92765 1.83102 1.95521 1.90958 1.90740 2.10261 2.04958 2.13097 2.10395 2.09261 2.08660 2.09627 2.09832 2.08856 1.92468 1.94033 1.93578 1.88046 1.88887 1.89197 1.93311 1.92588 1.94000 1.89082 1.89164 1.88075 -0.00909 -3.13768 0.00864 -3.12348 -0.00358 -3.13354 3.13394 0.00399 -2.08557 2.02423 -0.02911 1.06009 -1.11330 3.11654 -1.40789 0.75633 2.77158 2.73156 -1.38740 0.62785 0.72639 2.89061 -1.37732 1.13173 -1.98016 -3.00701 0.16429 -0.99229 2.17901 1.08175 -3.05977 -1.04850 -1.07701 1.06465 3.07593 -3.09970 -0.95803 1.05325 -3.12016 0.00774 -0.00712 3.12077 3.13613 -0.04607 0.02370 3.12470 -1.07309 3.10695 1.08222 3.06861 0.96546 -1.05927 1.05615 -1.04700 -3.07173 1.39050 -0.76534 -2.81080 -2.78651 1.34084 -0.70462 -0.77490 -2.93073 1.30699 1.98943 -1.13946 -2.15275 1.00154 -0.12437 3.02993 -0.02388 3.09829 -3.12528 -0.00311 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0.00008 -0.00006 -0.00005 -0.00008 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 -0.00010 0.00058 -0.00017 0.00053 -0.00021 0.00054 -0.00020 -0.00031 0.00003 -0.00146 -0.00112 -0.00183 -0.00169 -0.00066 -0.00053 0.00041 0.00016 0.00009 -0.00017 -0.00024 -0.00041 0.00010 -0.00006 -0.00015 -0.00016 0.00009 0.00009 0.00003 -0.00009 0.00020 0.00008 0.00001 -0.00004 0.00000 -0.00015 -0.00019 -0.00016 0.00004 0.00000 0.00003 0.00045 0.00046 0.00054 0.00056 0.00058 0.00066 0.00042 0.00043 0.00051 0.00004 0.00005 0.00005 0.00006 -0.00011 -0.00012 0.00001 0.00000 2.40164 2.55103 2.62220 2.61772 2.79851 1.93421 2.94582 2.87243 2.08351 2.09627 2.92287 2.09528 2.09379 2.74181 2.65767 2.92143 2.09524 2.09862 2.94147 2.09326 2.09420 2.87070 2.09738 2.08459 2.72768 2.87125 2.73386 2.71076 2.70356 2.64102 2.07013 2.92079 2.92113 2.08833 2.63978 2.06795 2.70385 2.07052 2.07023 2.08794 2.09220 2.08665 2.08619 2.08817 2.09218 2.07461 2.15659 2.06343 2.06316 1.99368 1.90883 1.89154 1.90711 1.91024 1.84669 2.00086 1.90883 1.88355 1.91904 1.88716 1.85866 2.09375 2.12853 2.06054 2.01521 1.89942 1.89294 1.89974 1.89483 1.85522 1.99968 1.88945 1.92326 1.88396 1.90437 1.85737 1.99475 1.89608 1.91353 1.92354 1.85630 1.87603 2.15078 2.01808 2.11426 2.09660 2.10164 2.08427 2.04817 2.16392 2.07095 2.13538 2.05995 2.08782 2.14577 2.14322 1.99414 2.10463 2.08467 2.09373 1.92870 1.92754 1.83100 1.95526 1.90961 1.90750 2.10264 2.04955 2.13097 2.10394 2.09262 2.08660 2.09628 2.09831 2.08856 1.92461 1.94034 1.93579 1.88045 1.88891 1.89198 1.93314 1.92577 1.94002 1.89085 1.89168 1.88073 -0.00860 -3.13796 0.00814 -3.12373 -0.00361 -3.13373 3.13417 0.00405 -2.08428 2.02558 -0.02782 1.06113 -1.11220 3.11758 -1.40779 0.75643 2.77167 2.73204 -1.38693 0.62831 0.72664 2.89086 -1.37709 1.13151 -1.98054 -3.00737 0.16376 -0.99266 2.17847 1.08173 -3.05975 -1.04850 -1.07705 1.06465 3.07591 -3.09972 -0.95802 1.05324 -3.12071 0.00799 -0.00751 3.12119 3.13659 -0.04443 0.02400 3.12616 -1.07301 3.10704 1.08232 3.06865 0.96550 -1.05921 1.05621 -1.04693 -3.07165 1.39043 -0.76539 -2.81088 -2.78657 1.34079 -0.70470 -0.77498 -2.93080 1.30689 1.99000 -1.13963 -2.15222 1.00133 -0.12383 3.02973 -0.02419 3.09832 -3.12674 -0.00423 -1.20817 1.92197 1.89427 -1.25878 0.00803 3.13974 -3.11554 0.01618 -3.13311 -0.01033 -0.01082 3.11195 3.12340 -0.01018 -0.00874 3.14087 -0.00211 3.13179 -3.12479 0.00911 3.10933 -1.08932 1.01716 -1.01645 1.06808 -3.10863 1.10174 -3.09691 -0.99044 -0.99603 -3.08968 1.10807 3.12910 1.03545 -1.04999 1.00970 -1.08395 3.11380 -0.00433 -3.13675 3.12887 -0.00355 0.00990 -3.14081 -3.12403 0.00845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000987 0.000100 0.004607 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.347198e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 14 10 13 14 16 34 5 6 22 23 7 24 25 10 11 8 26 27 9 28 29 10 30 31 12 14 13 15 17 18 32 20 21 33 19 35 19 36 37 38 39 40 41 42 43 1.27 1.3499 1.3876 1.3859 1.4809 1.0235 1.5588 1.5201 1.1025 1.1093 1.5467 1.1088 1.108 1.4509 1.4065 1.5459 1.1088 1.1105 1.5566 1.1077 1.1082 1.5191 1.1099 1.1031 1.4435 1.5197 1.4467 1.4345 1.4307 1.3976 1.0955 1.5456 1.5458 1.105 1.3969 1.0943 1.4308 1.0957 1.0955 1.1049 1.1071 1.1042 1.104 1.105 1.1071 -DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 14 14 16 5 5 5 6 6 22 4 4 4 7 7 24 4 4 10 5 5 5 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 2 2 6 6 6 12 11 11 13 2 2 12 1 1 3 12 12 18 3 3 3 20 20 21 13 13 19 15 15 19 17 17 18 16 16 16 38 38 39 16 16 16 41 41 42 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 16 34 34 6 22 23 22 23 23 7 24 25 24 25 25 10 11 11 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 6 9 9 12 14 14 13 15 15 12 17 17 3 11 11 18 32 32 20 21 33 21 33 33 19 35 35 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.862 123.5903 118.2736 118.1358 114.232 109.3624 108.3719 109.287 109.4441 105.8017 114.6389 109.3673 107.9217 109.9546 108.1252 106.4937 119.9528 121.9653 118.0608 115.4614 108.8274 108.459 108.8469 108.5662 106.297 114.5724 108.2575 110.1944 107.9434 109.1122 106.4203 114.2934 108.6386 109.6337 110.2092 106.3595 107.4878 123.2371 115.6169 121.1418 120.1144 120.4281 119.417 117.3611 123.9769 118.653 122.3483 118.0227 119.6267 123.1016 122.7401 114.1547 120.5873 119.4451 119.959 110.5093 110.4465 104.9097 112.0254 109.4108 109.2857 120.4706 117.4323 122.0955 120.5476 119.8979 119.5531 120.1076 120.2247 119.6656 110.2758 111.1724 110.9118 107.7425 108.2245 108.4018 110.7592 110.3447 111.1536 108.336 108.3829 107.7592 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 13 13 10 10 16 16 34 34 14 14 14 34 34 34 6 6 6 22 22 22 23 23 23 5 5 22 22 23 23 4 4 4 24 24 24 25 25 25 4 4 11 11 4 4 10 10 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 6 6 14 14 6 6 12 12 11 11 15 15 11 11 13 13 2 2 12 12 12 12 32 32 3 3 3 21 21 21 33 33 33 3 3 3 20 20 20 33 33 33 13 13 35 35 15 15 36 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 10 10 13 13 14 14 14 14 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 6 9 12 17 1 11 1 11 20 21 33 20 21 33 7 24 25 7 24 25 7 24 25 10 11 10 11 10 11 8 26 27 8 26 27 8 26 27 2 9 2 9 12 14 12 14 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 6 2 6 2 6 13 15 13 15 1 3 1 3 2 17 2 17 18 32 18 32 19 35 19 35 19 36 19 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 37 18 37 17 37 17 -0.5208 -179.7759 0.495 -178.9621 -0.2054 -179.5387 179.5617 0.2284 -119.4942 115.9799 -1.6679 60.7385 -63.7874 178.5648 -80.6663 43.3345 158.8001 156.507 -79.4921 35.9734 41.6191 165.6199 -78.9145 64.8433 -113.4546 -172.2891 9.4131 -56.8541 124.848 61.9795 -175.3121 -60.0744 -61.7084 61.0001 176.2377 -177.5995 -54.891 60.3467 -178.7718 0.4434 -0.4082 178.807 179.6869 -2.6394 1.3581 179.0319 -61.4836 178.015 62.0064 175.8183 55.3168 -60.6917 60.5129 -59.9886 -175.9971 79.6695 -43.8508 -161.0469 -159.6553 76.8244 -40.3717 -44.3983 -167.9186 74.8853 113.9858 -65.2863 -123.3437 57.3843 -7.1258 173.6021 -1.3683 177.5191 -179.0656 -0.1782 -69.1184 110.2176 108.5715 -72.0925 0.4364 179.885 -178.5123 0.9363 -179.5002 -0.5687 -0.6262 178.3053 178.9663 -0.574 -0.506 179.9537 -0.1226 179.4435 -179.0486 0.5176 178.1513 -62.4111 58.2791 -58.23 61.2076 -178.1022 63.1225 -177.44 -56.7498 -57.0942 -177.0522 63.4565 179.2518 59.2939 -60.1975 57.8274 -62.1306 178.3781 -0.2504 -179.7256 179.268 -0.2072 0.5734 -179.9485 -178.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:20,21,7,5,8,18,19,4,15,9,17,16,6,12,10,13,11,14,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:43O1N2NCCC3CCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s2s6s9;s6;s11;s2s12;s1s3s11;s12;s3;s13;s15;s17s18;s16;s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s15;s16;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.157866 0.000000 2.323309 5.111029 0.000000 3.275554 3.831993 3.826021 0.000000 4.530304 4.476248 4.469699 1.558855 0.000000 3.188341 2.464638 3.458641 1.519947 2.585534 0.000000 5.854960 4.552115 5.874778 2.613966 1.546712 3.355571 0.000000 6.270423 3.524984 6.181524 3.206877 2.614985 3.247763 1.545958 0.000000 5.675737 2.429884 5.953117 2.995569 3.199299 2.586878 2.610417 1.556566 0.000000 4.536517 1.350001 4.694250 2.572600 3.225080 1.450888 3.342605 2.583830 1.519106 0.000000 2.444343 2.854368 2.438985 2.559582 3.637196 1.406436 4.644666 4.531324 3.854280 2.449988 0.000000 3.469691 2.483309 3.164021 3.880691 4.849291 2.469907 5.646228 5.179036 4.332046 2.813850 1.443533 0.000000 4.726819 1.387640 4.488581 4.333405 5.143641 2.815128 5.554854 4.714065 3.721288 2.357323 2.468824 1.446688 0.000000 1.262867 4.372290 1.382229 2.980137 4.041249 2.538555 5.362409 5.618332 5.125323 3.856107 1.518049 2.557444 3.865346 0.000000 3.801020 3.766519 3.272903 5.099804 6.081749 3.807415 7.003033 6.584024 5.761500 4.245043 2.541008 1.434456 2.478107 2.993926 0.000000 2.890350 6.586443 1.480856 4.889069 5.432687 4.807734 6.933377 7.442442 7.311268 6.117712 3.852627 4.562605 5.932597 2.523080 4.413540 0.000000 5.890426 2.416175 5.528371 5.763373 6.526191 4.245604 6.843611 5.843448 4.841973 3.651191 3.783520 2.487110 1.430656 5.044066 2.841876 6.903241 0.000000 5.156166 4.226868 4.582878 6.326683 7.255626 4.927947 8.028825 7.400932 6.507590 5.046834 3.804950 2.459868 2.840163 4.391374 1.397568 5.642648 2.450248 0.000000 6.068088 3.699866 5.568423 6.610251 7.449365 5.108208 7.961261 7.082877 6.121940 4.810583 4.296537 2.854664 2.454610 5.254276 2.456236 6.784720 1.396903 1.430809 0.000000 3.991428 7.322305 2.486946 6.251863 6.815611 5.917978 8.268380 8.618010 8.416360 7.100634 4.755192 5.056864 6.430935 3.581843 4.470910 1.545594 7.138341 5.442665 6.723813 0.000000 3.941498 7.311744 2.486128 5.133627 5.260287 5.376749 6.766610 7.489296 7.669391 6.678803 4.732648 5.615063 6.860281 3.554967 5.680578 1.545776 7.914543 6.905007 7.935324 2.563374 0.000000 2.493943 4.612137 3.271537 1.102541 2.187762 2.152150 3.513311 4.272742 4.076912 3.472721 2.638999 4.076622 4.845990 2.449989 5.076842 4.103055 6.258761 6.408434 6.917639 5.543277 4.354350 0.000000 3.783806 4.133166 4.785216 1.109288 2.179641 2.159426 2.718804 3.310893 2.888385 2.840508 3.298536 4.517691 4.805459 3.768143 5.768708 5.795718 6.202486 6.940526 7.130089 7.168077 6.085273 1.764197 0.000000 4.628036 4.412410 3.999576 2.192237 1.108781 2.722248 2.189094 2.891725 3.595419 3.358802 3.491428 4.575608 4.917472 3.883242 5.714550 4.983815 6.232110 6.848717 7.073299 6.260937 4.724567 2.652121 3.085007 0.000000 4.758457 5.549196 4.794702 2.172656 1.107976 3.482153 2.164793 3.539398 4.200764 4.278975 4.392051 5.709759 6.151255 4.461461 6.849971 5.494049 7.550355 8.097013 8.406547 6.963625 5.094689 2.356230 2.617801 1.776106 0.000000 6.693558 5.431332 6.477433 3.549404 2.174556 4.322246 1.108755 2.174117 3.546498 4.309871 5.523607 6.507789 6.416248 6.150288 7.823638 7.437285 7.657146 8.835795 8.763371 8.765089 7.057242 4.316389 3.739126 2.517681 2.449173 0.000000 6.086638 5.048231 6.489198 2.849840 2.171004 3.793497 1.110537 2.171761 2.851575 3.783486 5.146840 6.206589 6.111482 5.806737 7.581198 7.496286 7.415610 8.630474 8.560365 8.895010 7.375013 3.696106 2.514864 3.093571 2.480331 1.775857 0.000000 7.325972 4.264270 7.288295 4.205375 3.540618 4.299736 2.165641 1.107707 2.170770 3.482565 5.597894 6.167331 5.550329 6.712677 7.576399 8.541187 6.558288 8.309102 7.862911 9.719533 8.540930 5.272337 4.134060 3.867973 4.322917 2.453402 2.480757 0.000000 6.411293 3.397938 5.924181 3.611041 2.897340 3.387968 2.191117 1.108208 2.186468 2.723177 4.456630 4.943182 4.449148 5.571611 6.273418 7.206177 5.482360 7.013256 6.672079 8.266018 7.215554 4.597878 4.003936 2.734077 3.870498 2.518605 3.095581 1.774577 0.000000 5.623856 3.184645 6.300864 2.917398 3.333320 2.875643 2.733809 2.181502 1.109881 2.168952 4.199951 4.846597 4.386971 5.314361 6.257465 7.577208 5.545136 7.081950 6.780367 8.773910 7.950017 3.943338 2.402169 4.018572 4.161297 3.751321 2.531996 2.604847 3.086710 0.000000 6.538237 2.423041 6.769449 4.069179 4.261807 3.454196 3.524894 2.189477 1.103115 2.113874 4.562329 4.735920 3.809470 5.950395 6.113241 8.180370 4.663426 6.646652 6.029072 9.184712 8.608230 5.132608 3.924564 4.561537 5.271663 4.328688 3.733453 2.380720 2.617861 1.784534 0.000000 3.311869 4.664724 2.732146 5.256795 6.269046 4.185126 7.374251 7.166840 6.430421 4.919730 2.790575 2.191466 3.471889 2.640589 1.095443 3.610133 3.937148 2.163889 3.449138 3.529280 5.004056 5.000742 5.971136 5.896731 6.893874 8.169361 7.930602 8.211502 6.887112 6.838749 6.912245 0.000000 2.373511 6.875533 2.062840 4.873580 5.619434 4.936348 7.135912 7.732217 7.482869 6.323570 4.030742 4.856669 6.261127 2.530373 4.732982 1.105091 7.282561 6.008628 7.179695 2.178577 2.177109 3.943659 5.629133 5.380066 5.589989 7.719524 7.548517 8.823742 7.646914 7.592790 8.386955 3.869404 0.000000 3.218849 4.810418 1.023693 4.062439 4.470286 3.502802 5.764154 5.914335 5.795038 4.531749 2.539243 2.997543 4.168925 2.072825 3.136388 2.162195 5.122781 4.312811 5.182623 2.812969 2.834348 3.745862 5.101114 3.791389 4.925415 6.287905 6.518979 7.003545 5.485380 6.312944 6.534365 2.818607 2.989702 0.000000 6.823935 2.599185 6.508774 6.318831 6.974449 4.839368 7.059021 5.874948 4.862930 3.946064 4.632658 3.462590 2.164872 5.991836 3.935736 7.916002 1.094308 3.457614 2.184788 8.194294 8.856333 6.947749 6.659714 6.721162 8.045491 7.839130 7.603754 6.429590 5.518058 5.604477 4.440156 5.030991 8.303853 6.062183 0.000000 5.711249 5.322107 5.077654 7.254272 8.196877 5.913156 9.046990 8.468391 7.594431 6.122847 4.699399 3.452680 3.935710 5.036463 2.163378 5.918838 3.436752 1.095669 2.189562 5.439432 7.242751 7.229825 7.887926 7.754614 8.984876 9.836789 9.654763 9.389522 8.057562 8.148393 7.741041 2.490818 6.275420 4.850490 4.360812 0.000000 7.113934 4.580518 6.582718 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:20,21,7,5,8,18,19,4,15,9,17,16,6,12,10,13,11,14,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:43O1N2NCCC3CCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s2s6s9;s6;s11;s2s12;s1s3s11;s12;s3;s13;s15;s17s18;s16;s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s15;s16;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.163354 0.000000 2.335754 5.111607 0.000000 3.282130 3.832028 3.826225 0.000000 4.538568 4.476110 4.468796 1.558842 0.000000 3.195012 2.464681 3.459024 1.520104 2.585697 0.000000 5.862341 4.551849 5.873894 2.613924 1.546698 3.355728 0.000000 6.277700 3.524660 6.180788 3.206870 2.614974 3.247927 1.545940 0.000000 5.681215 2.429651 5.953157 2.995594 3.199306 2.587024 2.610388 1.556558 0.000000 4.542320 1.349926 4.694567 2.572625 3.225086 1.450946 3.342576 2.583829 1.519104 0.000000 2.451519 2.854670 2.440048 2.559796 3.637393 1.406462 4.644849 4.531522 3.854478 2.450164 0.000000 3.475313 2.483234 3.165223 3.880640 4.849016 2.469591 5.645858 5.178605 4.331749 2.813560 1.443455 0.000000 4.732041 1.387569 4.489462 4.333413 5.143424 2.814999 5.554506 4.713640 3.720995 2.357108 2.469007 1.446697 0.000000 1.269958 4.374243 1.385860 2.981563 4.043340 2.540224 5.364495 5.620615 5.127144 3.857945 1.519725 2.558907 3.867081 0.000000 3.805249 3.766420 3.274285 5.099801 6.081430 3.807112 7.002621 6.583524 5.761216 4.244768 2.540789 1.434471 2.478067 2.994565 0.000000 2.903716 6.587435 1.480936 4.891334 5.432979 4.809498 6.933496 7.442320 7.312398 6.118958 3.854630 4.564036 5.933576 2.526801 4.414771 0.000000 5.894878 2.416083 5.529262 5.763384 6.525914 4.245481 6.843180 5.842918 4.841645 3.650990 3.783657 2.487178 1.430660 5.045603 2.841888 6.903831 0.000000 5.159552 4.226769 4.584036 6.326688 7.255274 4.927684 8.028360 7.400367 6.507289 5.046576 3.804809 2.459914 2.840132 4.392020 1.397571 5.643278 2.450263 0.000000 6.071805 3.699767 5.569409 6.610255 7.449029 5.108009 7.960786 7.082300 6.121617 4.810351 4.296531 2.854721 2.454589 5.255371 2.456236 6.785136 1.396910 1.430811 0.000000 4.003535 7.321810 2.487164 6.253389 6.814704 5.918742 8.267008 8.616057 8.416044 7.100547 4.756430 5.057450 6.430599 3.585182 4.471743 1.545609 7.137481 5.442582 6.722999 0.000000 3.954854 7.311988 2.486375 5.135081 5.259780 5.377853 6.765653 7.488097 7.669433 6.679219 4.734334 5.616239 6.860805 3.559020 5.681948 1.545796 7.914788 6.905865 7.935698 2.563274 0.000000 2.500879 4.612525 3.272384 1.102501 2.187485 2.152518 3.513018 4.272638 4.076975 3.472956 2.639614 4.077147 4.846490 2.451238 5.077468 4.106498 6.259294 6.409063 6.918225 5.546387 4.357025 0.000000 3.787654 4.133231 4.785879 1.109299 2.179581 2.159612 2.718673 3.310819 2.888375 2.840528 3.298793 4.517779 4.805555 3.768997 5.768927 5.798928 6.202615 6.940763 7.130276 7.170833 6.087401 1.764120 0.000000 4.637853 4.412207 3.997980 2.192193 1.108770 2.722325 2.189104 2.891716 3.595400 3.358776 3.491556 4.575173 4.917135 3.885818 5.713979 4.982570 6.231678 6.848098 7.072744 6.258147 4.722717 2.651937 3.084937 0.000000 4.766261 5.549109 4.793775 2.172690 1.107985 3.482344 2.164756 3.539366 4.200778 4.279007 4.392285 5.709595 6.151122 4.463251 6.849783 5.494565 7.550163 8.096783 8.406314 6.963242 5.094442 2.355862 2.617784 1.776111 0.000000 6.701613 5.431019 6.476082 3.549339 2.174504 4.322382 1.108751 2.174094 3.546466 4.309838 5.523767 6.507344 6.415827 6.152534 7.823098 7.436489 7.656601 8.835173 8.762748 8.762568 7.055322 4.316021 3.738978 2.517672 2.449065 0.000000 6.092428 5.048019 6.488730 2.849810 2.171013 3.793669 1.110542 2.171753 2.851556 3.783462 5.147034 6.206330 6.111226 5.808375 7.580965 7.497411 7.415302 8.630207 8.560059 8.894985 7.374949 3.695773 2.514726 3.093590 2.480321 1.775862 0.000000 7.332841 4.263932 7.287538 4.205372 3.540602 4.299908 2.165625 1.107708 2.170777 3.482575 5.598099 6.166905 5.549889 6.714906 7.575899 8.541008 6.557716 8.308521 7.862298 9.717420 8.539538 5.272199 4.133987 3.867962 4.322866 2.453377 2.480750 0.000000 6.419716 3.397550 5.923004 3.611003 2.897292 3.388071 2.191088 1.108202 2.186450 2.723163 4.456782 4.942609 4.448598 5.574227 6.272691 7.204939 5.481659 7.012435 6.671274 8.262546 7.213402 4.597794 4.003847 2.734032 3.870429 2.518572 3.095565 1.774584 0.000000 5.627786 3.184529 6.301316 2.917482 3.333389 2.875841 2.733820 2.181513 1.109888 2.168964 4.200190 4.846474 4.386836 5.315732 6.257427 7.579392 5.544996 7.081914 6.780279 8.775065 7.950971 3.943408 2.402214 4.018612 4.161380 3.751326 2.532006 2.604853 3.086711 0.000000 6.543285 2.422784 6.769554 4.069222 4.261805 3.454330 3.524851 2.189440 1.103123 2.113897 4.562528 4.735623 3.809147 5.952211 6.112937 8.181343 4.663037 6.646317 6.028700 9.184086 8.608082 5.132726 3.924588 4.561503 5.271666 4.328633 3.733428 2.380690 2.617814 1.784535 0.000000 3.315643 4.664702 2.733653 5.256871 6.268734 4.184878 7.373881 7.166387 6.430247 4.919540 2.790305 2.191521 3.471908 2.640507 1.095475 3.611698 3.937196 2.163879 3.449146 3.531275 5.005930 5.001457 5.971517 5.896078 6.893702 8.168820 7.930470 8.211060 6.886369 6.838878 6.912059 0.000000 2.385596 6.879246 2.063089 4.878878 5.622681 4.940859 7.139361 7.735502 7.487422 6.327804 4.034582 4.859623 6.264195 2.533667 4.734692 1.105014 7.284967 6.009688 7.181230 2.178343 2.176892 3.949851 5.635733 5.381452 5.593269 7.721955 7.553163 8.827130 7.648854 7.598577 8.391376 3.870574 0.000000 3.230729 4.809651 1.023538 4.060183 4.466611 3.501205 5.760387 5.910910 5.792704 4.530138 2.539362 2.998726 4.169302 2.076548 3.139049 2.161107 5.123697 4.315401 5.184428 2.812222 2.832958 3.744479 5.099282 3.787064 4.921779 6.283629 6.515612 7.000057 5.481650 6.310930 6.532274 2.821879 2.989145 0.000000 6.828368 2.599149 6.509559 6.318868 6.974212 4.839333 7.058615 5.874448 4.862632 3.945947 4.632880 3.462673 2.164916 5.993521 3.935760 7.916466 1.094319 3.457634 2.184799 8.193096 8.856304 6.948256 6.659835 6.720801 8.045317 7.838611 7.603448 6.429022 5.517418 5.604333 4.439779 5.031053 8.306433 6.062705 0.000000 5.713824 5.322017 5.078776 7.254289 8.196487 5.912888 9.046493 8.467791 7.594144 6.122598 4.699208 3.452727 3.935686 5.036728 2.163391 5.919268 3.436770 1.095675 2.189566 5.439434 7.243651 7.230482 7.888223 7.753908 8.984614 9.836101 9.654503 9.388904 8.056663 8.148410 7.740721 2.490789 6.275655 4.853504 4.360832 0.000000 7.117256 4.580433 6.583636 7.684897 8.494309 6.175193 8.938983 7.973632 7.007489 5.778251 5.392037 3.950158 3.449706 6.324047 3.441894 7.742008 2.166159 2.190659 1.095519 7.544512 8.903450 8.011932 8.179853 8.097517 9.468881 9.718966 9.542952 8.685674 7.527517 7.684668 6.794104 4.344727 8.155795 6.166198 2.529910 2.513456 0.000000 4.705589 8.396113 3.444045 7.072670 7.592450 6.881320 9.086657 9.547853 9.396645 8.118590 5.766072 6.133954 7.521718 4.488922 5.523369 2.189364 8.227317 6.455491 7.770929 1.104901 2.802635 6.271001 7.959808 7.063942 7.612480 9.534912 9.679411 10.646530 9.218745 9.705362 10.203408 4.536941 2.540501 3.834919 9.288351 6.359479 8.560580 0.000000 4.727742 7.283651 2.781436 6.555044 6.943728 6.110108 8.326618 8.574986 8.475479 7.164528 4.970437 5.113008 6.372641 4.048097 4.508461 2.202442 6.976932 5.335099 6.536068 1.107138 2.840906 5.982777 7.551734 6.235903 7.167666 8.743176 9.065982 9.655503 8.086885 8.962908 9.185743 3.719171 3.106530 2.691220 7.993816 5.318059 7.299355 1.786652 0.000000 3.861998 7.122769 2.743736 6.438107 7.203985 5.922152 8.610793 8.831546 8.439777 7.038147 4.628798 4.712593 6.100744 3.535647 3.894323 2.196935 6.683263 4.763742 6.127641 1.104213 3.524132 5.769871 7.280333 6.721066 7.455616 9.214795 9.192740 9.935126 8.515171 8.775860 9.137931 2.854963 2.508670 3.127623 7.767395 4.641458 6.900803 1.789752 1.793568 0.000000 3.772689 7.089101 2.731115 4.431192 4.446113 4.951260 5.958339 6.841438 7.108992 6.280219 4.576544 5.675825 6.837425 3.481020 5.997249 2.194980 8.022248 7.301455 8.222664 3.522831 1.103965 3.626524 5.330810 4.036353 4.133525 6.220749 6.495744 7.860846 6.677201 7.302505 8.109918 5.432122 2.511237 3.143620 8.905707 7.770398 9.244182 3.813488 3.852524 4.367865 0.000000 4.655819 8.386276 3.443841 6.087492 6.212172 6.412420 7.724330 8.528540 8.722389 7.745486 5.745029 6.607299 7.896986 4.463749 6.554246 2.190506 8.919269 7.745842 8.855539 2.812200 1.105031 5.227205 6.979336 5.728810 5.922673 7.971096 8.280374 9.567475 8.279396 8.952350 9.678914 5.773692 2.533336 3.854423 9.886507 7.978348 9.796195 2.598550 3.192543 3.816687 1.790915 0.000000 4.692784 7.287185 2.788510 5.465945 5.370899 5.579865 6.787112 7.407331 7.718799 6.744532 4.960586 5.698257 6.835439 4.033636 5.761596 2.202355 7.811375 6.881290 7.832346 2.832640 1.107118 4.864757 6.501472 4.635610 5.299353 6.968621 7.529609 8.433646 6.980311 8.139076 8.601306 5.194626 3.105534 2.722830 8.710012 7.221543 8.756078 3.165971 2.661318 3.851978 1.793138 1.786930 0.000000 0.3403467 0.2726824 0.1665602 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12977 LenP2D= 41206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.70D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.282109070444 -882.205254365355 0.076854705089 -882.476626352366 -0.271371987011 -882.436734994408 0.039891357959 -882.647199105417 -0.210464111009 -882.695435176479 -0.048236071062 -882.696924174583 -0.001488998104 -882.697465150878 -0.000540976295 -882.697569267721 -0.000104116843 -882.697583964336 -0.000014696615 -882.697586947099 -0.000002982762 -882.697609219952 -0.000022272854 -882.697609454983 -0.000000235031 -882.697609519830 -0.000000064847 -882.697609782472 -0.000000262641 -882.697609817307 -0.000000034835 -882.697609818794 -0.000000001487 -882.697609818916 -0.000000000122 -882.697609818915 0.000000000001 -882.697609818905 0.000000000010 -882.697609819 20 8.781944893195e+02 -5.362232598813e+03 1.946397098386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.01881459e-01 -2.57218091e-01 -1.34193721e+00 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 8 7 7 6 6 6 6 6 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 1 1 0.003051287 -0.000941282 0.010064206 0.000024697 -0.000030796 -0.000004053 0.001020492 0.000327717 -0.003036905 0.000023073 -0.000021264 -0.000002133 0.000016433 -0.000001425 0.000001243 -0.000049976 0.000128618 -0.000043582 -0.000000958 0.000009355 0.000005614 0.000001596 -0.000004144 -0.000001755 -0.000010363 0.000016828 -0.000017075 -0.000025924 0.000041751 0.000015186 -0.000737037 0.000075914 -0.000579636 -0.000070022 -0.000145165 0.000023521 -0.000015776 -0.000004639 0.000014482 -0.003530659 0.000613105 -0.006314102 -0.000012609 -0.000010024 -0.000001893 -0.000059217 0.000012457 -0.000120360 -0.000017963 -0.000016794 -0.000006675 0.000003888 0.000005656 -0.000001415 0.000004595 -0.000002421 -0.000005829 0.000025687 -0.000021881 0.000007065 0.000030859 0.000030608 0.000007186 -0.000014247 -0.000048948 -0.000009340 0.000002568 -0.000008704 0.000007385 0.000002083 0.000000620 0.000010863 0.000002844 -0.000007802 0.000002463 0.000006408 0.000001691 0.000003525 -0.000000269 -0.000001658 0.000004264 0.000002696 -0.000004353 0.000000094 0.000003902 -0.000003385 0.000003866 -0.000002069 -0.000001332 0.000003260 -0.000005204 -0.000005129 -0.000004477 0.000021534 0.000005389 -0.000014306 0.000034345 0.000005195 -0.000053156 0.000252924 -0.000002681 0.000027161 -0.000008066 0.000001075 -0.000008535 -0.000001391 0.000002743 -0.000006516 -0.000001685 -0.000001022 -0.000008647 0.000021839 0.000018918 0.000000098 -0.000004111 -0.000003820 0.000014339 -0.000005706 0.000012203 0.000002283 -0.000004931 -0.000009234 0.000001487 0.000024883 -0.000015033 0.000002327 -0.000000450 0.000003096 0.000018472 0.010064206 0.001166731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.697621536161 -882.697669542686 -0.000048006525 -882.697667683889 0.000001858797 -882.697674252323 -0.000006568433 -882.697698898486 -0.000024646163 -882.697699206161 -0.000000307675 -882.697699254141 -0.000000047980 -882.697699438386 -0.000000184245 -882.697699499324 -0.000000060938 -882.697699500621 -0.000000001297 -882.697699500755 -0.000000000134 -882.697699500779 -0.000000000024 -882.697699500787 -0.000000000008 -882.697699501 13 8.781597774264e+02 -5.361024555989e+03 1.945813797134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.736263 -14.030569 -13.990941 -10.006163 -9.947929 -9.941538 -9.938719 -9.929209 -9.926128 -9.923918 -9.912221 -9.911468 -9.911197 -9.905182 -9.897764 -9.897610 -9.896778 -9.896650 -9.893769 -9.892879 -9.892031 -0.948444 -0.864276 -0.849678 -0.775405 -0.757409 -0.731352 -0.710499 -0.691771 -0.685931 -0.663940 -0.630157 -0.624109 -0.592186 -0.584095 -0.555408 -0.542317 -0.535865 -0.530149 -0.505500 -0.484004 -0.459679 -0.452955 -0.433247 -0.420615 -0.410252 -0.403703 -0.399141 -0.395298 -0.388421 -0.387792 -0.379708 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57.413985 57.413529 57.417290 57.402415 57.400164 57.415138 57.406352 57.401442 57.384269 57.394582 57.369345 57.396434 57.400590 57.387378 57.398500 57.385539 57.397423 80.074531 80.067685 105.843115 8.781597774265D+02 PT1035.599S 2017-12-11T15:18:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N C C C C C 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 H H -0.245964 -0.027605 -0.364294 -0.568305 -0.397705 0.228581 -0.386351 -0.394879 -0.503860 -0.041271 0.095826 0.242981 -0.092784 0.071606 -0.357189 -0.041482 -0.330237 -0.259870 -0.235888 -0.670825 -0.671338 0.251211 0.205367 0.201174 0.207371 0.203877 0.189504 0.207651 0.211424 0.200950 0.239268 0.245901 0.252081 0.310446 0.263953 0.226769 0.231644 0.220287 0.200389 0.229492 0.234482 0.218244 0.199368 0.00000 -9.94154 -9.93872 -9.92921 -9.92613 -9.92392 -9.91222 -9.91147 -9.91120 -9.90518 -9.89776 -9.89761 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85917 0.97284 0.87019 1.27951 1.03568 1.05864 0.41635 0.38245 0.24202 1.15977 0.83023 0.88639 0.77585 1.14449 0.92316 0.85395 0.29082 -0.09903 0.26193 1.15921 0.83108 0.82768 0.71649 0.96272 1.16136 0.97475 0.10969 0.49097 0.13034 1.17422 0.81413 0.71718 0.71641 0.93452 0.86288 0.88926 0.22211 0.10536 0.13216 1.17432 0.81422 0.72469 0.62906 0.88386 0.87892 0.88435 0.13415 0.12072 0.15340 1.17439 0.81369 0.75080 0.48209 0.89956 0.91012 0.76887 -0.08707 -0.11183 0.17099 1.17432 0.81426 0.72529 0.62080 0.85577 0.88190 0.91180 0.05716 0.16037 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0.68783 0.91727 0.87689 0.91054 0.21330 0.15142 0.19836 1.17426 0.81432 0.72662 0.68600 0.91452 0.88619 0.90377 0.20807 0.16817 0.18923 0.51456 0.23425 0.50992 0.28473 0.51330 0.28560 0.51507 0.27753 0.51460 0.28152 0.51342 0.29705 0.51487 0.27747 0.51341 0.27519 0.51039 0.28864 0.51128 0.24943 0.51558 0.23857 0.51023 0.23767 0.49375 0.19549 0.51256 0.22347 0.51587 0.25736 0.51558 0.25277 0.50926 0.27037 0.50955 0.29007 0.51002 0.26035 0.50974 0.25566 0.50930 0.27233 0.50972 0.29092 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 37 38 39 40 41 42 43 O N N C C C C C 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 H H -0.249375 -0.027549 -0.364308 -0.568229 -0.397689 0.228373 -0.386364 -0.394870 -0.503816 -0.041164 0.098070 0.243116 -0.092679 0.071196 -0.356925 -0.041788 -0.330178 -0.259833 -0.235862 -0.670543 -0.671151 0.251188 0.205354 0.201104 0.207394 0.203877 0.189533 0.207661 0.211398 0.200968 0.239291 0.245851 0.252103 0.310755 0.263971 0.226770 0.231649 0.220368 0.200379 0.229630 0.234594 0.218371 0.199360 0.00000 9.03890590e-01 -2.59664404e-01 -1.35453198e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2975 -0.6600 -3.4429 4.1913 -118.9569 -110.8616 -133.1210 3.0682 -8.2496 -3.7333 2.0229 10.1182 -12.1411 3.0682 -8.2496 -3.7333 19.3390 70.1124 3.5639 -30.6443 23.5933 -12.5965 -25.2597 6.8900 1.3301 7.1960 -4261.1768 -3829.5514 -602.2851 -217.0252 -1.2625 -247.7175 87.1490 -34.2301 155.3260 -1361.1058 -885.4430 -785.3093 22.0713 41.9536 -69.0449 0 -882.6976995 5.855E-9 2.085E-4 1.5039961,7.5226324,-9.0266285,2.2811414,-6.133378,-2.7755804 C01 [X(C18H22N2O1)] 0.9038906 -0.2596644 -1.354532 @ 0.000715430 -0.000047621 0.000791018 0.000004306 0.000006735 0.000030886 0.000153603 -0.000074494 0.000638181 -0.000030651 0.000015662 0.000026787 0.000000319 0.000000063 -0.000001383 0.000043055 -0.000021886 -0.000006874 0.000001513 -0.000004668 -0.000003987 0.000004287 0.000000643 0.000003347 0.000001098 -0.000015037 0.000015520 0.000007423 -0.000028014 -0.000058819 0.000080261 -0.000014253 0.000162974 0.000042583 0.000038788 0.000027986 0.000001510 -0.000005211 -0.000036195 -0.000864472 0.000118000 -0.001780469 0.000001529 0.000012901 -0.000008372 0.000002690 -0.000004025 0.000083836 0.000009771 0.000006034 -0.000005159 0.000002750 -0.000003176 -0.000009901 -0.000005521 -0.000000401 -0.000005419 -0.000004943 0.000022365 0.000011216 -0.000011770 -0.000013175 0.000000915 0.000024069 0.000040135 0.000000703 -0.000000187 0.000003369 0.000001426 0.000002038 -0.000002698 -0.000000631 0.000002158 0.000004108 0.000006473 0.000001871 -0.000004265 0.000002297 0.000002738 0.000000567 0.000001139 0.000002343 -0.000001862 -0.000000412 0.000001281 -0.000003116 -0.000002254 -0.000001035 -0.000003048 -0.000002528 0.000005299 0.000002273 -0.000000873 -0.000010110 -0.000004936 0.000005637 0.000001992 -0.000001663 0.000057255 -0.000169744 -0.000019825 0.000068312 0.000003691 -0.000006052 -0.000007271 -0.000003047 -0.000001161 -0.000005154 -0.000002730 -0.000001626 -0.000005463 -0.000009504 -0.000005433 0.000002713 0.000001351 0.000001114 -0.000002936 -0.000001770 -0.000002335 -0.000001845 0.000000743 0.000003615 0.000005023 -0.000012552 0.000010810 0.000007850 0.000006333 0.000002796 -0.000005551 260.2053999999998 AuxInfo=1/0/N:20,21,7,5,8,18,19,4,15,9,17,16,6,12,10,13,11,14,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:43O1N2NCCC3CCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s2s6s9;s6;s11;s2s12;s1s3s11;s12;s3;s13;s15;s17s18;s16;s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s15;s16;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000215666 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:20,21,7,5,8,18,19,4,15,9,17,16,6,12,10,13,11,14,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:43O1N2NCCC3CCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s2s6s9;s6;s11;s2s12;s1s3s11;s12;s3;s13;s15;s17s18;s16;s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s15;s16;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32211.inp" -scrdir="/scratch/" chk=000215666-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 000215666 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 16 14 14 12 12 12 12 12 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 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 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 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 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| 0.001797 0.000222 0.084748 0.026390 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.957809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.3532276838 254 592 254 76 76 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 43 43 43 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 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:20,21,7,5,8,18,19,4,15,9,17,16,6,12,10,13,11,14,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:43O1N2NCCC3CCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s2s6s9;s6;s11;s2s12;s1s3s11;s12;s3;s13;s15;s17s18;s16;s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s15;s16;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.163354 0.000000 2.335755 5.111608 0.000000 3.282130 3.832028 3.826225 0.000000 4.538568 4.476110 4.468796 1.558842 0.000000 3.195012 2.464681 3.459024 1.520104 2.585697 0.000000 5.862341 4.551849 5.873894 2.613923 1.546698 3.355728 0.000000 6.277700 3.524660 6.180788 3.206870 2.614974 3.247927 1.545940 0.000000 5.681215 2.429650 5.953157 2.995594 3.199306 2.587024 2.610389 1.556558 0.000000 4.542320 1.349925 4.694567 2.572626 3.225087 1.450946 3.342576 2.583829 1.519105 0.000000 2.451519 2.854670 2.440048 2.559797 3.637394 1.406462 4.644849 4.531522 3.854478 2.450164 0.000000 3.475312 2.483235 3.165222 3.880640 4.849016 2.469591 5.645858 5.178605 4.331749 2.813559 1.443454 0.000000 4.732040 1.387569 4.489462 4.333413 5.143424 2.814999 5.554506 4.713640 3.720994 2.357107 2.469006 1.446697 0.000000 1.269958 4.374243 1.385860 2.981563 4.043341 2.540224 5.364494 5.620614 5.127144 3.857945 1.519725 2.558907 3.867081 0.000000 3.805249 3.766420 3.274286 5.099801 6.081431 3.807112 7.002621 6.583523 5.761216 4.244768 2.540788 1.434471 2.478066 2.994565 0.000000 2.903717 6.587435 1.480936 4.891334 5.432980 4.809499 6.933497 7.442320 7.312399 6.118959 3.854630 4.564036 5.933576 2.526802 4.414771 0.000000 5.894878 2.416083 5.529262 5.763384 6.525915 4.245481 6.843180 5.842917 4.841644 3.650990 3.783657 2.487178 1.430660 5.045603 2.841888 6.903832 0.000000 5.159553 4.226770 4.584037 6.326689 7.255275 4.927685 8.028360 7.400368 6.507289 5.046576 3.804809 2.459915 2.840132 4.392021 1.397572 5.643278 2.450263 0.000000 6.071805 3.699768 5.569410 6.610256 7.449030 5.108010 7.960786 7.082300 6.121617 4.810351 4.296531 2.854722 2.454590 5.255372 2.456236 6.785137 1.396910 1.430811 0.000000 4.003536 7.321811 2.487164 6.253389 6.814704 5.918742 8.267008 8.616057 8.416044 7.100547 4.756429 5.057449 6.430598 3.585183 4.471743 1.545608 7.137481 5.442582 6.722999 0.000000 3.954855 7.311988 2.486374 5.135081 5.259780 5.377854 6.765653 7.488097 7.669433 6.679219 4.734334 5.616238 6.860805 3.559020 5.681947 1.545796 7.914789 6.905865 7.935699 2.563274 0.000000 2.500879 4.612524 3.272384 1.102501 2.187485 2.152518 3.513018 4.272637 4.076975 3.472956 2.639614 4.077146 4.846489 2.451237 5.077467 4.106499 6.259294 6.409063 6.918225 5.546386 4.357024 0.000000 3.787654 4.133230 4.785879 1.109299 2.179582 2.159611 2.718673 3.310820 2.888376 2.840529 3.298793 4.517778 4.805554 3.768996 5.768926 5.798928 6.202615 6.940763 7.130276 7.170833 6.087401 1.764120 0.000000 4.637853 4.412207 3.997980 2.192192 1.108770 2.722324 2.189104 2.891716 3.595400 3.358776 3.491555 4.575172 4.917134 3.885818 5.713978 4.982571 6.231678 6.848098 7.072744 6.258147 4.722718 2.651936 3.084937 0.000000 4.766261 5.549109 4.793775 2.172689 1.107985 3.482344 2.164755 3.539367 4.200778 4.279008 4.392285 5.709595 6.151122 4.463251 6.849783 5.494566 7.550163 8.096784 8.406314 6.963242 5.094442 2.355862 2.617784 1.776111 0.000000 6.701613 5.431019 6.476083 3.549339 2.174504 4.322382 1.108751 2.174094 3.546467 4.309839 5.523767 6.507344 6.415827 6.152534 7.823098 7.436490 7.656601 8.835173 8.762749 8.762569 7.055323 4.316021 3.738978 2.517673 2.449065 0.000000 6.092428 5.048019 6.488730 2.849810 2.171013 3.793669 1.110542 2.171753 2.851557 3.783462 5.147034 6.206330 6.111226 5.808375 7.580964 7.497412 7.415302 8.630208 8.560060 8.894985 7.374950 3.695774 2.514727 3.093590 2.480321 1.775862 0.000000 7.332840 4.263931 7.287538 4.205371 3.540601 4.299907 2.165625 1.107708 2.170776 3.482574 5.598099 6.166905 5.549889 6.714905 7.575899 8.541008 6.557715 8.308521 7.862298 9.717419 8.539537 5.272198 4.133987 3.867961 4.322865 2.453376 2.480749 0.000000 6.419717 3.397550 5.923005 3.611003 2.897292 3.388072 2.191089 1.108202 2.186450 2.723164 4.456782 4.942609 4.448598 5.574227 6.272691 7.204940 5.481658 7.012435 6.671275 8.262547 7.213403 4.597794 4.003848 2.734033 3.870430 2.518573 3.095565 1.774584 0.000000 5.627786 3.184529 6.301317 2.917482 3.333390 2.875841 2.733820 2.181514 1.109888 2.168965 4.200190 4.846474 4.386836 5.315732 6.257427 7.579393 5.544996 7.081914 6.780279 8.775065 7.950972 3.943408 2.402214 4.018612 4.161381 3.751327 2.532007 2.604853 3.086712 0.000000 6.543285 2.422784 6.769554 4.069222 4.261805 3.454329 3.524851 2.189440 1.103122 2.113897 4.562528 4.735623 3.809147 5.952210 6.112937 8.181343 4.663037 6.646317 6.028700 9.184086 8.608082 5.132726 3.924588 4.561503 5.271665 4.328633 3.733428 2.380690 2.617814 1.784535 0.000000 3.315643 4.664702 2.733653 5.256871 6.268734 4.184878 7.373881 7.166387 6.430247 4.919540 2.790305 2.191521 3.471908 2.640508 1.095474 3.611699 3.937196 2.163879 3.449146 3.531275 5.005930 5.001457 5.971517 5.896078 6.893703 8.168820 7.930470 8.211060 6.886369 6.838878 6.912058 0.000000 2.385597 6.879246 2.063088 4.878878 5.622682 4.940859 7.139361 7.735502 7.487422 6.327805 4.034582 4.859623 6.264194 2.533667 4.734692 1.105014 7.284967 6.009689 7.181231 2.178343 2.176891 3.949851 5.635733 5.381451 5.593269 7.721955 7.553163 8.827130 7.648855 7.598578 8.391376 3.870574 0.000000 3.230730 4.809652 1.023538 4.060182 4.466611 3.501205 5.760387 5.910910 5.792704 4.530138 2.539362 2.998725 4.169302 2.076549 3.139049 2.161107 5.123697 4.315402 5.184429 2.812222 2.832958 3.744478 5.099282 3.787064 4.921779 6.283629 6.515612 7.000056 5.481650 6.310931 6.532274 2.821879 2.989145 0.000000 6.828369 2.599149 6.509559 6.318868 6.974212 4.839334 7.058615 5.874447 4.862632 3.945947 4.632880 3.462673 2.164917 5.993521 3.935760 7.916467 1.094319 3.457634 2.184799 8.193096 8.856304 6.948256 6.659835 6.720801 8.045317 7.838612 7.603448 6.429022 5.517418 5.604333 4.439779 5.031053 8.306433 6.062705 0.000000 5.713825 5.322017 5.078776 7.254290 8.196487 5.912888 9.046493 8.467791 7.594144 6.122597 4.699208 3.452727 3.935686 5.036728 2.163392 5.919268 3.436770 1.095674 2.189565 5.439434 7.243651 7.230481 7.888222 7.753908 8.984614 9.836102 9.654503 9.388904 8.056663 8.148411 7.740721 2.490789 6.275655 4.853504 4.360832 0.000000 7.117256 4.580434 6.583636 7.684897 8.494310 6.175194 8.938984 7.973632 7.007489 5.778251 5.392036 3.950158 3.449706 6.324048 3.441894 7.742008 2.166159 2.190659 1.095519 7.544511 8.903450 8.011932 8.179853 8.097517 9.468881 9.718967 9.542952 8.685674 7.527517 7.684668 6.794105 4.344726 8.155795 6.166199 2.529910 2.513456 0.000000 4.705589 8.396114 3.444045 7.072670 7.592451 6.881320 9.086657 9.547854 9.396645 8.118590 5.766072 6.133953 7.521718 4.488923 5.523369 2.189363 8.227318 6.455492 7.770930 1.104902 2.802635 6.271001 7.959807 7.063942 7.612480 9.534913 9.679411 10.646530 9.218745 9.705362 10.203408 4.536941 2.540501 3.834920 9.288352 6.359480 8.560581 0.000000 4.727743 7.283652 2.781436 6.555044 6.943728 6.110108 8.326618 8.574986 8.475479 7.164528 4.970437 5.113008 6.372641 4.048097 4.508461 2.202442 6.976932 5.335099 6.536069 1.107138 2.840906 5.982777 7.551734 6.235903 7.167666 8.743177 9.065982 9.655503 8.086886 8.962908 9.185743 3.719172 3.106529 2.691220 7.993816 5.318059 7.299356 1.786652 0.000000 3.861998 7.122770 2.743736 6.438107 7.203985 5.922152 8.610793 8.831546 8.439778 7.038147 4.628798 4.712593 6.100743 3.535647 3.894323 2.196935 6.683264 4.763743 6.127642 1.104213 3.524131 5.769871 7.280333 6.721065 7.455617 9.214795 9.192740 9.935126 8.515171 8.775860 9.137931 2.854963 2.508669 3.127623 7.767395 4.641459 6.900803 1.789752 1.793568 0.000000 3.772690 7.089101 2.731114 4.431192 4.446113 4.951260 5.958339 6.841439 7.108992 6.280220 4.576544 5.675824 6.837425 3.481020 5.997249 2.194980 8.022248 7.301456 8.222665 3.522831 1.103965 3.626524 5.330810 4.036353 4.133525 6.220749 6.495744 7.860845 6.677202 7.302505 8.109918 5.432122 2.511237 3.143620 8.905708 7.770399 9.244182 3.813487 3.852523 4.367865 0.000000 4.655820 8.386276 3.443840 6.087492 6.212172 6.412420 7.724330 8.528541 8.722390 7.745487 5.745029 6.607299 7.896986 4.463749 6.554246 2.190506 8.919270 7.745843 8.855540 2.812200 1.105031 5.227205 6.979336 5.728810 5.922674 7.971097 8.280375 9.567474 8.279397 8.952351 9.678914 5.773692 2.533336 3.854423 9.886507 7.978348 9.796196 2.598549 3.192542 3.816687 1.790915 0.000000 4.692785 7.287186 2.788509 5.465945 5.370900 5.579865 6.787112 7.407331 7.718800 6.744533 4.960586 5.698257 6.835439 4.033637 5.761596 2.202354 7.811375 6.881290 7.832346 2.832641 1.107119 4.864757 6.501472 4.635610 5.299354 6.968622 7.529609 8.433646 6.980312 8.139077 8.601306 5.194626 3.105533 2.722830 8.710013 7.221543 8.756078 3.165970 2.661317 3.851978 1.793138 1.786930 0.000000 C18H22N2O 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 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:20,21,7,5,8,18,19,4,15,9,17,16,6,12,10,13,11,14,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:43O1N2NCCC3CCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s2s6s9;s6;s11;s2s12;s1s3s11;s12;s3;s13;s15;s17s18;s16;s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s15;s16;s3;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3403467 0.2726824 0.1665602 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= 14535 NPrTT= 73660 LenC2= 12977 LenP2D= 41206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.70D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.281444667753 -882.196533677028 0.084910990725 -882.471384584196 -0.274850907168 -882.417762186628 0.053622397568 -882.650445844906 -0.232683658278 -882.695266240062 -0.044820395156 -882.696963909060 -0.001697668998 -882.697535882456 -0.000571973396 -882.697644511939 -0.000108629483 -882.697657422032 -0.000012910093 -882.697660078496 -0.000002656463 -882.697702187083 -0.000042108587 -882.697702505068 -0.000000317985 -882.697702457448 0.000000047620 -882.697702781421 -0.000000323973 -882.697702809976 -0.000000028555 -882.697702811600 -0.000000001624 -882.697702811741 -0.000000000141 -882.697702811773 -0.000000000032 -882.697702811720 0.000000000053 -882.697702812 20 8.781596517359e+02 -5.361023930273e+03 1.945813348042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713468. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.05D+02 1.16D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.71D+02 2.56D+00. 129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.50D-01 5.73D-02. 129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.60D-04 8.92D-04. 74 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.59D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.81D-12 7.50D-08. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 9.72D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 599 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.848 22.859 262.629 -0.399 -13.989 137.562 449.147 51.802 475.358 1.570 -58.375 270.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4509.800S 2017-12-11T15:37:43.000+01:00 -18.73628 -14.03057 -13.99095 -10.00617 -9.94793 -9.94155 -9.93873 -9.92922 -9.92614 -9.92393 -9.91222 -9.91147 -9.91120 -9.90519 -9.89776 -9.89762 -9.89678 -9.89665 -9.89376 -9.89288 -9.89202 -0.94845 -0.86428 -0.84968 -0.77540 -0.75741 -0.73135 -0.71050 -0.69177 -0.68593 -0.66394 -0.63016 -0.62411 -0.59219 -0.58410 -0.55541 -0.54232 -0.53587 -0.53015 -0.50550 -0.48400 -0.45968 -0.45296 -0.43325 -0.42062 -0.41025 -0.40370 -0.39914 -0.39530 -0.38842 -0.38779 -0.37971 -0.37344 -0.36695 -0.35595 -0.35258 -0.35000 -0.34066 -0.34024 -0.33426 -0.32534 -0.31894 -0.31310 -0.31235 -0.30660 -0.30070 -0.29421 -0.28246 -0.27874 -0.27258 -0.26767 -0.22312 -0.21944 -0.21301 -0.20386 -0.19467 -0.08329 -0.04843 -0.03556 -0.01278 0.03473 0.05474 0.07808 0.08664 0.09436 0.10257 0.10698 0.10952 0.11079 0.11699 0.12074 0.12576 0.12795 0.13210 0.13405 0.13709 0.14250 0.14405 0.14953 0.15541 0.15806 0.15967 0.17108 0.17611 0.17767 0.18672 0.19201 0.19452 0.20420 0.20686 0.21044 0.21063 0.21854 0.22169 0.23363 0.23881 0.24139 0.25302 0.25674 0.25939 0.26723 0.27063 0.27434 0.27697 0.28134 0.28982 0.29339 0.30068 0.30777 0.31091 0.31218 0.31996 0.32459 0.33105 0.33375 0.33515 0.34156 0.35205 0.35791 0.36189 0.36874 0.36987 0.37963 0.38515 0.38954 0.39016 0.40060 0.40520 0.40929 0.41608 0.41766 0.42596 0.42834 0.43643 0.44086 0.44485 0.45457 0.46477 0.46586 0.48258 0.50378 0.51251 0.51294 0.52477 0.54778 0.55691 0.56796 0.57386 0.58013 0.58889 0.59866 0.60567 0.61077 0.63191 0.64139 0.65224 0.66890 0.68100 0.68871 0.70113 0.70983 0.72875 0.76970 0.79569 0.81056 0.82583 0.82947 0.84598 0.85573 0.86385 0.89915 0.91258 0.93284 0.93861 0.94336 0.96799 0.97208 0.97719 0.98235 0.99398 1.00328 1.02113 1.03188 1.04324 1.06527 1.07171 1.08747 1.10157 1.10786 1.11709 1.12219 1.12552 1.13165 1.13874 1.14736 1.17128 1.18508 1.19427 1.21177 1.23525 1.25750 1.27217 1.28896 1.30091 1.33281 1.33346 1.35411 1.41721 1.44461 1.48209 1.49218 1.52986 1.74390 22.31206 22.47913 22.50659 22.52017 22.56482 22.58177 22.59700 22.61561 22.61954 22.63269 22.63425 22.66741 22.68253 22.68968 22.69866 22.70501 22.77454 22.82992 31.48903 31.57656 41.57397 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 37 38 39 40 41 42 43 O N N C C C C C 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 H H -0.249407 -0.027350 -0.364483 -0.568409 -0.397495 0.228574 -0.386408 -0.395069 -0.503229 -0.041595 0.097905 0.243116 -0.092945 0.071405 -0.356807 -0.041648 -0.330150 -0.259867 -0.235782 -0.670467 -0.671096 0.251194 0.205409 0.201062 0.207363 0.203897 0.189547 0.207664 0.211427 0.200851 0.239223 0.245834 0.252047 0.310769 0.263972 0.226791 0.231614 0.220332 0.200344 0.229609 0.234567 0.218347 0.199346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.249407 -0.027350 -0.053715 -0.111805 0.010931 0.228574 0.007035 0.024021 -0.063156 -0.041595 0.097905 0.243116 -0.092945 0.071405 -0.110973 0.210399 -0.066178 -0.033076 -0.004168 -0.020182 -0.018836 0.00000 6.86470191e-01 -5.93899984e-01 -1.37671448e+00 2.48848241e+02 2.28591638e+01 2.62629328e+02 -3.99077335e-01 -1.39893073e+01 1.37561873e+02 -24.0992 -8.7623 -0.0005 -0.0004 0.0007 1.5382 7.4833 30.6412 41.7512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.6344 30.5742 41.6157 56.1740 66.4077 76.1723 133.5097 149.7469 168.1275 181.5139 202.8111 207.3941 228.5333 245.1244 258.7708 314.1999 323.8171 339.9297 353.7382 365.5454 404.1325 415.4818 435.7775 443.3669 458.6252 471.8096 517.8959 523.6461 560.9119 589.5965 621.2722 630.3082 658.2963 693.3144 728.0639 733.1112 772.2240 775.8083 803.8892 828.2456 828.9053 849.5089 856.1168 870.2647 882.5521 899.7465 921.2563 936.1301 938.4278 951.0953 957.9360 965.2485 994.3278 999.4411 1022.3955 1042.4718 1070.0653 1096.5875 1115.1795 1127.4764 1138.5418 1140.1533 1150.1677 1169.6591 1172.1882 1201.5718 1209.7992 1222.0180 1240.7293 1253.0412 1269.5093 1281.7102 1311.8816 1318.5996 1328.2735 1330.4913 1334.3253 1341.7566 1348.1824 1354.4815 1372.5999 1377.3633 1386.9531 1393.4769 1418.0113 1444.3864 1458.1674 1461.1190 1463.0259 1463.6117 1463.7968 1465.4668 1469.1798 1480.6384 1481.8123 1485.8866 1494.5210 1549.5093 1569.0740 1593.6456 1618.2245 2956.7039 2969.9620 2970.6162 2975.1835 2976.1786 2978.0936 2978.8423 3016.0392 3028.1829 3034.7038 3038.3020 3067.7264 3067.9621 3069.9728 3080.2042 3087.5741 3092.4562 3127.7933 3140.1690 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