Gaussian 09 GINC-KIMIK2070 CBGUSER 000196643 EM64L-G09RevD.01 31-Oct-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 324.1616999999998 0 1 AuxInfo=1/0/N:14,15,13,18,21,22,20,12,17,24,19,16,23,10,11,8,9,3,6,7,2,1,4,5/CRV:10.3,11.3,12.3,13.3,20.1,21.1,22.1,24.1/rA:48O1O1OOO1OO1NNNNCCCCC3CCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s13;s14;s1s9s12;s9;s10s15;s2s8;s11s19;s17;s3s20;s4s5s17;s6s7s21;s12;s13;s13;s14;s14;s15;s15;s8;s17;s9;s18;s18;s20;s21;s21;s22;s22;s10;s10;s11;s11;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12902.inp" -scrdir="/scratch/" chk=000196643.chk nprocshared=4 mem=3GB #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 000196643 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 16 16 16 16 16 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 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 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 R46 R47 1 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 20 21 21 21 22 22 16 19 22 46 23 47 23 24 48 24 12 19 32 16 17 34 18 42 43 20 44 45 13 16 25 14 26 27 15 28 29 18 30 31 21 23 33 35 36 20 22 37 24 38 39 40 41 1.2141 1.23 1.4288 0.9807 1.3734 0.9969 1.2031 1.3638 1.0174 1.21 1.4821 1.3837 1.0213 1.4026 1.4734 1.03 1.4932 1.0154 1.0153 1.4846 1.0225 1.0199 1.534 1.552 1.1265 1.5322 1.1113 1.1114 1.5329 1.1085 1.1082 1.5376 1.1103 1.1069 1.5439 1.5373 1.136 1.1114 1.1138 1.5352 1.5479 1.1271 1.506 1.1193 1.1116 1.1066 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 24 12 12 19 16 16 17 18 18 42 20 20 44 8 8 8 13 13 16 12 12 12 14 14 26 13 13 13 15 15 28 14 14 14 18 18 30 1 1 9 9 9 9 21 21 23 10 10 10 15 15 35 2 2 8 11 11 11 19 19 22 17 17 17 24 24 38 3 3 3 20 20 40 4 4 5 6 6 7 3 4 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 46 47 48 19 32 32 17 34 34 42 43 43 44 45 45 13 16 25 16 25 25 14 26 27 26 27 27 15 28 29 28 29 29 18 30 31 30 31 31 9 12 12 21 23 33 23 33 33 15 35 36 35 36 36 8 20 20 19 22 37 22 37 37 24 38 39 38 39 39 20 40 41 40 41 41 5 17 17 7 21 21 110.4757 112.6886 113.9525 121.0656 117.3473 121.5533 120.2516 122.0878 116.0467 110.3011 110.8034 107.0135 109.0978 110.4656 106.0661 112.0352 104.5706 109.2057 109.5395 110.136 111.2509 112.0696 110.3276 108.8883 110.7418 109.9932 104.5387 110.9785 109.9995 110.1897 109.853 110.027 105.66 111.1017 110.4551 110.3629 109.1291 110.1635 105.4747 121.3966 124.1185 114.4584 112.1836 108.4472 109.0573 109.8547 110.1587 106.9862 109.2599 113.3247 107.4522 110.1265 109.8711 106.7139 120.7905 123.263 115.8678 108.4163 114.2746 107.6542 109.3585 108.7758 108.2344 111.5792 110.3207 110.0861 108.6904 109.7274 106.288 108.3326 103.8921 111.092 112.2139 111.3674 109.7053 120.7183 110.9423 128.3358 121.3515 109.0843 129.5634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 47 47 48 48 19 19 19 32 32 32 12 12 32 32 17 17 34 34 16 16 16 34 34 34 42 42 42 43 43 43 44 44 44 45 45 45 8 8 8 16 16 16 25 25 25 8 8 13 13 25 25 12 12 12 26 26 26 27 27 27 13 13 13 28 28 28 29 29 29 14 14 14 30 30 30 31 31 31 9 9 9 23 23 23 33 33 33 9 9 21 21 33 33 2 2 2 8 8 8 11 11 11 19 19 19 37 37 37 17 17 38 38 39 39 3 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 24 24 12 12 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 20 40 41 5 17 7 21 13 16 25 13 16 25 2 20 2 20 1 12 1 12 21 23 33 21 23 33 15 35 36 15 35 36 19 22 37 19 22 37 14 26 27 14 26 27 14 26 27 1 9 1 9 1 9 15 28 29 15 28 29 15 28 29 18 30 31 18 30 31 18 30 31 10 35 36 10 35 36 10 35 36 24 38 39 24 38 39 24 38 39 4 5 4 5 4 5 11 22 37 11 22 37 3 40 41 3 40 41 3 40 41 6 7 6 7 6 7 -82.1395 158.3731 40.4892 -2.7899 177.845 10.4181 -169.2783 153.65 -87.7946 31.3567 -24.2675 94.2879 -146.5609 -4.7453 172.1335 173.0841 -10.0372 12.6294 -165.571 177.5713 -0.6291 126.4295 -112.0591 4.112 -39.3892 82.1223 -161.7066 -178.9726 -55.7707 61.8655 -60.6599 62.5421 -179.8218 -176.1196 61.6435 -58.6048 67.6609 -54.576 -174.8243 -68.4288 55.4707 169.6563 176.0006 -60.0999 54.0857 53.3329 177.2325 -68.5819 -77.7053 100.4391 42.5318 -139.3237 164.5341 -17.3214 -178.6455 -56.8687 59.2284 57.6869 179.4637 -64.4392 -57.3646 64.4122 -179.4907 -179.2237 59.5225 -56.7212 58.9138 -62.3399 -178.5836 -57.003 -178.2567 65.4996 -174.9445 59.974 -57.2932 -52.9163 -177.9978 64.735 62.4378 -62.6438 -179.911 -28.9516 91.9752 -151.0329 -149.653 -28.7262 88.2657 92.7379 -146.3353 -29.3433 -67.1498 113.5461 55.7816 -123.5225 175.3472 -3.9569 -115.4328 9.7546 127.7719 67.7739 -167.0386 -49.0213 -54.6138 59.4983 -177.0749 -176.3343 -62.2222 61.2046 65.3102 179.4223 -57.1509 83.9147 -95.749 -37.9583 142.3781 -153.7977 26.5387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15271 LenP2D= 46429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.64D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00104 0.00188 0.00265 0.00271 0.00325 0.00328 0.00335 0.00350 0.00424 0.00566 0.00634 0.00807 0.00917 0.01222 0.01447 0.01855 0.02069 0.02232 0.02816 0.02870 0.03118 0.03432 0.03463 0.03491 0.03538 0.03601 0.04150 0.04424 0.04436 0.04552 0.04701 0.04753 0.04780 0.04818 0.04902 0.04994 0.05160 0.05281 0.05468 0.05499 0.05575 0.05679 0.06215 0.06340 0.06537 0.08012 0.08258 0.08350 0.08473 0.08527 0.08754 0.08910 0.11536 0.12147 0.12217 0.12311 0.12604 0.12650 0.13869 0.14669 0.15382 0.15661 0.15892 0.15973 0.16022 0.16134 0.16362 0.17068 0.17383 0.17866 0.18151 0.19244 0.19757 0.21175 0.21618 0.21780 0.21942 0.22068 0.22135 0.23008 0.23190 0.24019 0.24675 0.25115 0.25471 0.25885 0.26422 0.27502 0.27989 0.28490 0.28761 0.29189 0.29240 0.29317 0.30291 0.30788 0.30822 0.31087 0.31604 0.32002 0.32222 0.32419 0.32448 0.32460 0.32502 0.32580 0.32686 0.32774 0.32800 0.32910 0.32942 0.33147 0.34084 0.35091 0.35600 0.38092 0.39269 0.40752 0.41754 0.42849 0.43587 0.44184 0.44750 0.45091 0.45267 0.46871 0.48221 0.49839 0.51300 0.51521 0.56935 0.65549 0.85093 0.91898 0.98486 1.02041 2.59917 RFO step: Lambda=-8.18652594D-09. 1 2 0.00049943 0.00000016 0.00000026 0.00000024 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 R46 R47 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 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 2.39421 2.43318 2.77752 1.87230 2.64058 1.88217 2.35928 2.60879 1.95639 2.37661 2.79415 2.56640 1.96480 2.61643 2.76543 1.93337 2.79099 1.93592 1.93773 2.78840 1.94102 1.94162 2.91494 2.93733 2.09024 2.91679 2.09281 2.09345 2.91867 2.09755 2.09560 2.91475 2.09199 2.09961 2.99163 2.88976 2.08788 2.11515 2.09291 2.90972 2.93062 2.10055 2.87906 2.08293 2.07933 2.08411 2.09121 1.90850 1.90660 1.94781 2.18425 2.10842 1.96290 2.11977 2.08627 2.05527 1.99992 1.98481 1.95143 1.96942 1.95092 1.95149 1.94727 1.84332 1.86623 1.94095 1.93167 1.93133 1.98052 1.89480 1.88244 1.93329 1.91502 1.85272 1.95981 1.91219 1.91090 1.90884 1.91358 1.85561 1.97063 1.92944 1.90614 1.88928 1.90528 1.85966 2.15203 2.11879 2.00864 1.94330 2.00658 1.85488 1.88471 1.90157 1.86922 1.93128 1.98952 1.88353 1.89455 1.90122 1.86089 2.17855 2.11443 1.99018 1.92871 1.90748 1.98147 1.90451 1.83942 1.90017 1.87631 1.92972 1.89972 1.90300 1.94115 1.91382 1.94035 1.82129 1.95505 1.91839 1.91515 1.91152 2.14472 1.96418 2.17304 2.16488 1.92946 2.18452 -1.24159 2.97450 0.90814 -0.01754 -3.10768 0.34530 -2.70088 2.54486 -1.62724 0.43051 -0.86633 1.24476 -2.98069 -0.16280 2.98730 -3.05423 0.09587 0.24172 -2.80830 -3.12810 0.10506 2.12205 -2.01080 0.05363 -0.79521 1.35512 -2.86364 2.95095 -1.19114 0.87231 -1.05739 1.08371 -3.13604 -1.41829 2.76885 0.64397 2.64753 0.55149 -1.57340 -1.07373 1.08385 3.08425 -3.12687 -0.96929 1.03111 1.00209 -3.12352 -1.12312 -1.25698 1.79496 0.85822 -2.37303 3.01264 -0.21861 3.14019 -1.01830 1.01036 1.00379 3.12849 -1.12604 -1.03606 1.08864 3.11729 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0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00008 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00007 0.00006 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00008 -0.00011 0.00002 0.00003 -0.00001 -0.00009 0.00004 0.00000 -0.00001 0.00006 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00004 0.00009 -0.00014 0.00002 -0.00001 -0.00001 0.00017 0.00020 0.00021 0.00009 0.00022 0.00025 0.00023 0.00016 0.00019 0.00021 0.00016 0.00018 0.00020 0.00000 -0.00010 0.00000 -0.00010 -0.00004 -0.00006 -0.00013 -0.00016 0.00097 0.00092 0.00098 0.00107 0.00102 0.00109 0.00020 0.00019 0.00021 0.00016 0.00016 0.00018 -0.00040 -0.00047 -0.00044 -0.00030 -0.00037 -0.00034 0.00007 0.00007 0.00005 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00058 -0.00056 -0.00056 -0.00054 -0.00058 -0.00055 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00004 -0.00011 -0.00011 -0.00010 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00045 -0.00049 -0.00047 -0.00047 -0.00051 -0.00050 -0.00042 -0.00046 -0.00044 0.00039 0.00052 0.00033 0.00046 0.00028 0.00041 0.00020 0.00030 0.00031 0.00029 0.00039 0.00041 0.00024 0.00021 0.00022 0.00020 0.00017 0.00018 0.00016 0.00012 0.00013 0.00040 0.00037 0.00040 0.00038 0.00038 0.00036 2.39422 2.43317 2.77755 1.87231 2.64048 1.88218 2.35931 2.60879 1.95637 2.37661 2.79415 2.56638 1.96480 2.61641 2.76545 1.93338 2.79100 1.93593 1.93774 2.78844 1.94103 1.94160 2.91492 2.93736 2.09024 2.91678 2.09281 2.09345 2.91868 2.09755 2.09560 2.91474 2.09199 2.09961 2.99154 2.88976 2.08786 2.11516 2.09291 2.90971 2.93061 2.10053 2.87907 2.08293 2.07933 2.08411 2.09122 1.90847 1.90660 1.94780 2.18423 2.10845 1.96289 2.11977 2.08623 2.05529 1.99991 1.98479 1.95142 1.96942 1.95092 1.95142 1.94726 1.84335 1.86620 1.94096 1.93165 1.93133 1.98053 1.89479 1.88243 1.93329 1.91503 1.85271 1.95978 1.91218 1.91092 1.90884 1.91359 1.85561 1.97065 1.92943 1.90613 1.88927 1.90527 1.85966 2.15201 2.11881 2.00864 1.94325 2.00665 1.85494 1.88466 1.90155 1.86920 1.93126 1.98953 1.88354 1.89455 1.90122 1.86090 2.17853 2.11444 1.99018 1.92869 1.90756 1.98136 1.90453 1.83945 1.90016 1.87622 1.92976 1.89973 1.90299 1.94121 1.91381 1.94036 1.82127 1.95505 1.91837 1.91518 1.91152 2.14476 1.96427 2.17290 2.16490 1.92945 2.18451 -1.24142 2.97469 0.90835 -0.01745 -3.10746 0.34555 -2.70065 2.54503 -1.62704 0.43071 -0.86618 1.24494 -2.98049 -0.16280 2.98720 -3.05423 0.09578 0.24168 -2.80837 -3.12823 0.10490 2.12302 -2.00988 0.05461 -0.79414 1.35615 -2.86255 2.95115 -1.19094 0.87252 -1.05723 1.08387 -3.13586 -1.41869 2.76838 0.64352 2.64723 0.55112 -1.57374 -1.07366 1.08392 3.08430 -3.12684 -0.96926 1.03112 1.00212 -3.12349 -1.12311 -1.25756 1.79440 0.85765 -2.37357 3.01206 -0.21916 3.14014 -1.01836 1.01031 1.00375 3.12843 -1.12609 -1.03610 1.08858 3.11725 -3.11920 1.04465 -0.99605 1.03740 -1.08194 -3.12264 -0.99088 -3.11022 1.13227 -3.13566 0.95206 -1.06775 -0.99375 3.09397 1.07416 1.02390 -1.17157 3.09181 -0.56040 1.51508 -2.66486 -2.77890 -0.70341 1.39983 1.47982 -2.72788 -0.62464 -0.33462 2.85953 1.84660 -1.24243 -2.39109 0.80307 2.82735 -1.35791 0.68023 -0.32231 1.77561 -2.46944 -1.01689 0.99071 3.09383 -3.12776 -1.12016 0.98295 1.15624 -3.11934 -1.01622 1.60387 -1.44103 -0.48871 2.74957 -2.60125 0.63703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002128 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.094451e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 20 21 21 21 22 22 16 19 22 46 23 47 23 24 48 24 12 19 32 16 17 34 18 42 43 20 44 45 13 16 25 14 26 27 15 28 29 18 30 31 21 23 33 35 36 20 22 37 24 38 39 40 41 1.267 1.2876 1.4698 0.9908 1.3973 0.996 1.2485 1.3805 1.0353 1.2576 1.4786 1.3581 1.0397 1.3846 1.4634 1.0231 1.4769 1.0244 1.0254 1.4756 1.0271 1.0275 1.5425 1.5544 1.1061 1.5435 1.1075 1.1078 1.5445 1.11 1.1089 1.5424 1.107 1.1111 1.5831 1.5292 1.1049 1.1193 1.1075 1.5398 1.5508 1.1116 1.5235 1.1022 1.1003 1.1029 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 23 24 12 12 19 16 16 17 18 18 42 20 20 44 8 8 8 13 13 16 12 12 12 14 14 26 13 13 13 15 15 28 14 14 14 18 18 30 1 1 9 9 9 9 21 21 23 10 10 10 15 15 35 2 2 8 11 11 11 19 19 22 17 17 17 24 24 38 3 3 3 20 20 40 4 4 5 6 6 7 3 4 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 46 47 48 19 32 32 17 34 34 42 43 43 44 45 45 13 16 25 16 25 25 14 26 27 26 27 27 15 28 29 28 29 29 18 30 31 30 31 31 9 12 12 21 23 33 23 33 33 15 35 36 35 36 36 8 20 20 19 22 37 22 37 37 24 38 39 38 39 39 20 40 41 40 41 41 5 17 17 7 21 21 109.3493 109.24 111.6015 125.1482 120.8036 112.4659 121.454 119.5343 117.7583 114.5868 113.7213 111.8086 112.8392 111.7794 111.8124 111.5701 105.6144 106.9269 111.208 110.6763 110.6569 113.4752 108.5642 107.8557 110.7693 109.7227 106.1531 112.2888 109.5603 109.4867 109.3684 109.6399 106.3184 112.9088 110.5488 109.2135 108.2476 109.1642 106.5506 123.3023 121.3977 115.0868 111.343 114.9683 106.277 107.9857 108.9519 107.0984 110.6544 113.991 107.9185 108.5496 108.932 106.6214 124.8216 121.1478 114.0288 110.5071 109.2903 113.5296 109.1202 105.3909 108.8717 107.5049 110.565 108.8461 109.0341 111.2194 109.6537 111.1741 104.3522 112.0159 109.9157 109.7301 109.5218 122.8833 112.5393 124.5061 124.0384 110.5501 125.1637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 47 47 48 48 19 19 19 32 32 32 12 12 32 32 17 17 34 34 16 16 16 34 34 34 42 42 42 43 43 43 44 44 44 45 45 45 8 8 8 16 16 16 25 25 25 8 8 13 13 25 25 12 12 12 26 26 26 27 27 27 13 13 13 28 28 28 29 29 29 14 14 14 30 30 30 31 31 31 9 9 9 23 23 23 33 33 33 9 9 21 21 33 33 2 2 2 8 8 8 11 11 11 19 19 19 37 37 37 17 17 38 38 39 3 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 22 23 23 24 24 12 12 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 20 40 41 5 17 7 21 13 16 25 13 16 25 2 20 2 20 1 12 1 12 21 23 33 21 23 33 15 35 36 15 35 36 19 22 37 19 22 37 14 26 27 14 26 27 14 26 27 1 9 1 9 1 9 15 28 29 15 28 29 15 28 29 18 30 31 18 30 31 18 30 31 10 35 36 10 35 36 10 35 36 24 38 39 24 38 39 24 38 39 4 5 4 5 4 5 11 22 37 11 22 37 3 40 41 3 40 41 3 40 41 6 7 6 7 6 -71.1378 170.4261 52.0329 -1.0052 -178.0572 19.7844 -154.7491 145.8098 -93.2337 24.6663 -49.6372 71.3192 -170.7807 -9.3279 171.1597 -174.9947 5.493 13.8496 -160.9038 -179.2268 6.0198 121.5846 -115.2102 3.0728 -45.5623 77.6428 -164.0742 169.0769 -68.2471 49.9794 -60.5841 62.0919 -179.6816 -81.2622 158.6434 36.8965 151.6923 31.5979 -90.1489 -61.52 62.0998 176.7146 -179.1563 -55.5365 59.0783 57.4154 -178.9647 -64.35 -72.0197 102.8434 49.1721 -135.9648 172.6115 -12.5254 179.9196 -58.344 57.8893 57.5128 179.2492 -64.5174 -59.3621 62.3743 178.6076 -178.7108 59.8598 -57.0637 59.4434 -61.986 -178.9095 -56.7678 -178.1971 64.8793 -179.6608 54.5486 -61.1777 -56.9383 177.2711 61.5448 58.6643 -67.1263 177.1474 -32.0829 86.836 -152.6578 -159.1921 -40.2733 80.233 84.8114 -156.2698 -35.7636 -19.1948 163.8094 105.7833 -71.2125 -137.0156 45.9886 161.9841 -77.8196 38.9562 -18.4837 101.7127 -141.5116 -58.2772 56.7518 177.2511 -179.2193 -64.1902 56.3091 66.2389 -178.7321 -58.2328 91.8724 -82.5863 -28.0243 157.517 -149.0626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 324.1616999999998 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8.663906 5.517440 2.602622 3.874710 4.931806 6.252366 2.088128 2.140772 7.429373 3.623107 4.996104 2.730426 6.124204 2.981371 2.704487 2.225366 4.493263 3.850627 4.758462 5.284807 6.276541 6.650804 4.252258 2.975193 0.000000 6.960194 6.509687 6.932883 9.690176 11.115253 8.719470 8.884659 5.215752 7.678923 2.185959 6.528436 5.230191 4.202611 2.765384 2.174926 6.620946 9.049767 1.119292 5.941131 6.487584 9.870256 6.007310 9.998698 9.059900 5.430434 4.417967 4.756913 3.095983 2.523929 3.082331 2.546352 5.215795 9.071156 7.622613 0.000000 7.228192 6.665199 8.039419 9.189501 10.900546 8.662446 9.254548 5.690259 7.551422 2.101055 7.535477 5.301181 4.252626 2.819452 2.171208 6.691060 8.987254 1.107522 6.393448 7.269029 9.859434 6.908820 9.738325 9.185846 5.216716 4.793784 4.447486 2.606000 3.147813 2.491688 3.087406 5.973331 9.186572 7.340756 1.785667 0.000000 5.374546 2.603838 2.789760 7.686479 8.021414 3.858314 2.891474 3.235672 5.139225 9.475370 2.173115 4.525930 5.731188 6.026314 7.440781 4.903842 5.666560 8.089760 2.124831 1.111562 5.205763 2.180768 7.169690 3.739384 4.686024 5.893437 6.632708 6.178042 5.347197 8.182901 7.558885 3.340287 5.671941 5.120796 7.547864 8.242806 0.000000 4.944206 4.850556 8.607829 3.182015 3.205503 2.446271 3.304622 5.596095 3.005343 11.529123 6.761945 5.241966 6.612927 7.739417 9.088811 4.288686 2.224193 10.277325 5.351199 6.254926 1.102237 7.583552 2.618340 2.152071 5.009789 7.014722 6.625754 7.605829 7.940164 9.139833 9.383874 6.220491 3.091308 2.901940 10.381492 10.205533 5.866068 0.000000 4.551527 5.343323 8.339275 4.053566 3.093733 3.284567 2.723051 5.615745 3.401542 11.881692 6.203414 5.517783 6.847191 8.097688 9.402370 4.326822 2.200530 10.669072 5.463159 6.037678 1.100334 7.522053 2.915062 2.178392 5.633337 6.974070 6.997517 8.201053 8.176211 9.554755 9.493029 5.959649 2.385016 3.776430 10.683083 10.776835 5.609819 1.800414 0.000000 6.056429 3.586654 2.044565 9.028752 9.844380 5.971282 5.521917 3.206905 6.375589 7.099906 2.694156 4.503898 4.963580 4.493692 5.597201 5.620434 7.397430 5.781645 2.790537 2.187822 7.474900 1.102866 8.820535 6.148729 4.730649 5.116635 6.027641 4.741726 3.467720 6.571234 5.721903 3.094633 7.369797 6.311563 4.981432 6.014175 3.096473 8.112923 8.078315 0.000000 6.671424 2.905119 2.145775 8.902017 9.760962 5.167915 5.097666 3.765123 6.377238 8.359773 3.426351 4.974014 5.818704 5.455946 6.760934 5.993497 7.313679 6.947361 2.723806 2.188234 7.052748 1.106620 8.726996 5.595746 4.868190 6.200641 6.771240 5.385240 4.605364 7.612716 7.083512 4.030352 7.485843 6.097991 6.251471 6.932871 2.500818 7.522171 7.692274 1.804602 0.000000 8.781339 8.846766 9.506849 11.113776 12.704207 10.884659 11.223322 7.553871 9.527813 1.024444 9.049584 7.241605 5.952333 4.669328 3.402951 8.505723 10.903947 2.118928 8.384618 9.053422 11.902456 8.599359 11.615328 11.271743 7.371573 6.141569 6.098600 4.826919 4.879653 3.598591 3.711936 7.585254 10.951156 9.462667 2.601700 2.398102 10.106430 12.337094 12.749538 7.575139 8.782437 0.000000 7.773798 8.587467 9.130534 10.531956 11.896162 10.517190 10.561987 6.920831 8.879045 1.025403 8.277771 6.623456 5.210113 4.193452 2.748695 7.719151 10.161480 2.109799 7.930423 8.533007 11.257637 8.274638 10.887395 10.702517 6.994937 5.118189 5.398480 4.721142 4.403441 3.039656 2.552039 6.774174 10.057414 8.991745 2.554441 2.990654 9.620448 11.806270 12.011550 7.241366 8.653286 1.697483 0.000000 4.138639 3.992235 3.705326 7.536420 7.497145 4.942323 3.165067 2.999759 4.933859 9.023204 1.027146 4.249518 5.140700 5.753099 6.930790 4.257344 5.301012 7.821758 2.896015 2.099728 5.310087 3.363813 6.798917 4.249754 4.935569 4.847517 6.066030 6.303463 5.123715 7.670688 6.707479 2.413463 4.853828 5.368297 7.330578 8.268643 2.401004 6.270207 5.487630 3.702004 4.229949 9.792773 8.927413 0.000000 5.382722 4.484941 2.419041 8.927659 9.104280 6.068064 4.609758 3.540704 6.236007 8.587540 1.027458 4.970250 5.591798 5.770534 6.820314 5.422816 6.824729 7.414464 3.339891 2.087575 6.846187 2.507281 8.325165 5.643683 5.595301 5.305131 6.648864 6.341860 4.890064 7.731097 6.576747 2.859384 6.448426 6.535752 6.714217 7.901897 2.691937 7.733668 7.110328 2.668646 3.579170 9.243656 8.466994 1.701461 0.000000 7.594949 4.644902 0.990781 10.270438 10.657006 6.356908 5.485969 5.100574 7.663940 9.964982 3.343692 6.530536 7.390503 7.219931 8.420766 7.226661 8.291676 8.657247 4.145964 2.766278 7.851407 2.026558 9.801349 6.373026 6.698467 7.473895 8.424511 7.400651 6.262333 9.358975 8.484960 4.949882 8.227247 7.604426 7.832441 8.848916 2.655286 8.481064 8.199830 2.876829 2.375563 10.411872 10.066647 3.963616 2.946667 0.000000 5.170551 7.017484 11.105188 0.996003 2.405869 5.436082 6.360411 6.927449 3.706123 10.920709 8.879894 5.805106 6.483073 7.757770 8.651790 4.725634 3.298176 9.994490 7.350758 8.626199 4.158426 9.866010 1.965146 5.348700 5.616114 6.884906 5.875692 7.622495 8.431814 8.246497 8.957964 7.536484 4.004692 3.791557 10.489950 9.903517 8.664515 3.828947 4.686747 10.016468 9.884262 11.774382 11.199138 8.485872 9.900157 11.257722 0.000000 4.818150 1.583832 5.592125 5.256478 6.095323 1.035275 2.490789 3.390332 3.256572 9.545648 4.512400 3.679139 5.185625 5.749469 7.284124 3.809455 3.864593 8.125373 2.503332 3.446261 3.274032 4.435719 5.083790 2.007472 3.229485 5.771335 5.654268 5.499361 5.597062 7.658956 7.707814 4.202692 4.466458 2.735091 7.965216 7.986119 3.126696 3.462648 4.133190 5.028971 4.159585 10.212417 9.906959 4.501400 5.399558 5.508163 6.183986 0.000000 0.2383176 0.1391197 0.0970669 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= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15313 LenP2D= 46602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.62D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 272 273 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1253.21000642635 -1253.40204804522 -0.192041618870 -1253.57246110623 -0.170413061013 -1252.33114227807 1.241318828159 -1253.72345451920 -1.392312241121 -1253.82463912392 -0.101184604722 -1253.83939473720 -0.014755613283 -1253.84000429877 -0.000609561573 -1253.84006642747 -0.000062128701 -1253.84008034923 -0.000013921755 -1253.83994068274 0.000139666487 -1253.83994301198 -0.000002329234 -1253.83994198042 0.000001031554 -1253.83994330731 -0.000001326887 -1253.83994334730 -0.000000039985 -1253.83994334885 -0.000000001557 -1253.83994334941 -0.000000000556 -1253.83994334946 -0.000000000051 -1253.83994334948 -0.000000000024 -1253.83994335 19 1.249120539458e+03 -7.434130356335e+03 2.682400500017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.49196717e-01 -5.94621359e-01 -6.39867878e-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 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 8 7 7 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 1 1 1 1 -0.004782679 0.014793893 0.071151698 0.029744730 0.003080664 -0.056008622 -0.008885171 -0.028060901 0.006562329 0.001800883 -0.004735155 -0.031527539 0.015217493 0.049073468 0.051390379 -0.000799718 -0.000254993 -0.033235198 -0.014301502 -0.049012211 0.048268077 -0.003528634 0.000635456 -0.009428436 -0.002177441 -0.003179395 0.001173047 0.005921844 -0.007050263 -0.006472594 0.002906934 -0.000571533 0.007807104 0.006204636 0.002891181 -0.001247519 0.000252114 0.001145761 0.001217254 -0.000028534 -0.000473655 0.002197033 -0.002766076 0.000923705 -0.006699976 0.011999870 -0.010704000 -0.073229222 -0.002458667 0.010546623 0.014745579 -0.001596719 0.011974551 -0.001454373 -0.032733876 0.002040334 0.058772197 0.002783906 0.005134835 0.000719367 0.025564256 -0.004216741 -0.000594613 0.005371091 0.010044590 -0.007459431 -0.012285805 -0.038914907 -0.021486235 0.016890922 0.033999918 -0.030480051 -0.000611658 -0.002765081 0.013241288 0.001284312 -0.001957749 -0.001815184 -0.000092121 -0.002912654 -0.001801401 0.000367741 0.001443490 -0.000371361 -0.000230852 -0.000611546 0.000807681 -0.001640194 -0.001817054 -0.002031775 -0.001211923 -0.002217190 0.002189916 0.000584111 -0.005081904 0.000507407 -0.002609393 0.001973618 -0.020353190 -0.003397399 -0.000408578 0.004636709 0.000604685 -0.003731731 0.001715888 0.000884606 0.000116165 0.004320276 -0.003347328 0.000318312 -0.010748104 -0.009338538 -0.002817612 0.005943517 -0.005921969 0.001194690 -0.001697978 -0.000291035 0.006289374 0.001591238 -0.002760879 0.002918492 -0.001411983 -0.011068852 0.002690917 -0.009808803 0.001019076 0.002234747 0.014724178 -0.001875753 -0.005395235 0.006625079 -0.003571433 0.003844576 -0.010943259 0.003542269 -0.001768276 0.006233754 -0.002230521 -0.002161131 0.004573972 0.003599192 0.011510135 0.009191880 0.073229222 0.016900123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1253.88141913567 -1253.88154406755 -0.000124931879 -1253.88154361077 0.000000456783 -1253.88144882988 0.000094780884 -1253.88143377805 0.000015051829 -1253.88145274064 -0.000018962587 -1253.88145263258 0.000000108063 -1253.88145280304 -0.000000170463 -1253.88145280744 -0.000000004401 -1253.88145280805 -0.000000000611 -1253.88145280810 -0.000000000050 -1253.88145280824 -0.000000000136 -1253.88145281 12 1.248179133197e+03 -7.410705154163e+03 2.671123806696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.828402 -18.791643 -18.782868 -18.781455 -18.765957 -18.757637 -18.747808 -14.043961 -14.042710 -13.998284 -13.969403 -10.053898 -10.039946 -10.019379 -10.014637 -9.981234 -9.965067 -9.964544 -9.955620 -9.933356 -9.918717 -9.907055 -9.898962 -9.890908 -1.034470 -1.007752 -0.967978 -0.960893 -0.954298 -0.947546 -0.927383 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0.226538 0.231179 0.233315 0.234443 0.244934 0.250016 0.257677 0.264369 0.270238 0.287868 0.291980 0.297888 0.302771 0.308355 0.310601 0.314140 0.324633 0.324886 0.328311 0.339803 0.342964 0.357506 0.363421 0.368817 0.372342 0.381054 0.388859 0.389644 0.405761 0.409380 0.415525 0.418515 0.426707 0.431814 0.439859 0.455098 0.458212 0.467361 0.475186 0.478703 0.480824 0.487202 0.492037 0.498355 0.509983 0.519010 0.530369 0.531588 0.544332 0.566628 0.574635 0.591570 0.593245 0.599201 0.607731 0.620567 0.625517 0.635278 0.660952 0.665400 0.669677 0.686701 0.702722 0.708307 0.711939 0.738974 0.748914 0.757381 0.767995 0.770582 0.783511 0.796958 0.812956 0.829981 0.832365 0.837410 0.846665 0.854396 0.864157 0.879002 0.888819 0.901635 0.912100 0.926529 0.927954 0.942671 0.947804 0.961110 0.961852 0.974410 0.980504 0.983191 0.992345 0.994173 1.007293 1.012752 1.021002 1.035011 1.041037 1.042032 1.053742 1.082684 1.094530 1.113525 1.119356 1.126591 1.153323 1.160311 1.164921 1.170856 1.184917 1.192981 1.207236 1.230694 1.258246 1.283200 1.312576 1.353610 1.403481 1.423234 1.480863 1.528916 1.580619 1.604985 1.642197 1.682016 1.706794 1.729560 1.757999 1.778089 22.358692 22.390454 22.442586 22.463134 22.530252 22.551898 22.570429 22.582637 22.615323 22.619795 22.631456 22.665469 22.682207 31.446141 31.469830 31.502098 31.526369 41.432496 41.463076 41.513625 41.522269 41.544608 41.564161 41.579392 29.116196 29.115325 29.116904 29.118963 29.116843 29.117430 29.117337 22.044572 22.043995 22.049105 22.050122 15.956616 15.957481 15.956952 15.956482 15.957915 15.957575 15.959093 15.957500 15.955390 15.960192 15.956905 15.957972 15.957662 2.508911 2.481271 2.384373 2.478153 2.854255 2.540011 2.834244 2.163738 2.064189 1.841367 1.762226 1.610172 1.516797 1.596273 1.620415 1.678522 1.593498 1.709735 1.801637 1.623533 1.628990 1.596800 1.596023 1.243426 1.556869 1.364837 1.476294 1.462510 1.283583 1.609534 1.209847 1.529678 1.688079 1.344056 2.200091 1.866548 1.241665 1.852378 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105.851358 105.846634 105.844451 105.844527 105.840899 105.841737 1.248179133197D+03 PT29630.200S 2017-10-31T10:06:15.000+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 44 45 46 47 48 O O O O O O O N N 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 H H H H -0.204979 -0.312514 -0.429388 -0.423200 -0.176208 -0.424191 -0.219808 -0.378479 -0.423677 -0.538126 -0.541243 -0.185092 -0.489263 -0.360386 -0.361872 0.223506 -0.147946 -0.425979 0.297943 -0.297883 -0.528464 -0.403213 0.165155 0.197383 0.255120 0.235654 0.225702 0.198841 0.207445 0.223297 0.192037 0.333536 0.303315 0.359615 0.187271 0.210264 0.241433 0.273548 0.248399 0.221484 0.255727 0.263391 0.253127 0.290637 0.264040 0.344554 0.387712 0.411779 0.00000 -18.75764 -18.74781 -14.04396 -14.04271 -13.99828 -13.96940 -10.05390 -10.03995 -10.01938 -10.01464 -9.98123 -9.96507 -9.96454 -9.95562 -9.93336 -9.91872 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13252 0.85918 0.97374 0.85467 1.30144 1.04054 1.03618 0.45647 0.38562 0.21099 1.13239 0.85937 0.95046 0.88616 1.06006 1.31423 1.04060 0.37629 0.48811 0.28380 1.13237 0.85948 0.94802 0.90633 1.17813 0.98336 1.27156 0.42485 0.23978 0.49286 1.13238 0.85937 0.95676 0.88272 1.21334 1.06740 1.16178 0.43855 0.29027 0.40260 1.13255 0.85912 0.97906 0.85333 1.04947 1.21847 1.10358 0.27082 0.41477 0.33870 1.13232 0.85941 0.94703 0.89269 1.14638 1.24458 1.06545 0.37890 0.48862 0.27983 1.13251 0.85916 0.97213 0.86401 1.11108 1.07339 1.19437 0.36745 0.31001 0.37454 1.15920 0.83102 0.83091 0.72144 1.09874 0.95466 1.05023 0.38960 0.07169 0.23336 1.15915 0.83109 0.82236 0.73649 0.94583 1.17784 0.99160 0.08330 0.48095 0.15867 1.15931 0.83121 0.83207 0.76572 0.96287 1.16564 0.94715 0.23288 0.51136 0.16277 1.15930 0.83117 0.82612 0.80747 1.02742 1.14941 0.90546 0.28475 0.49505 0.17792 1.17433 0.81401 0.72838 0.63613 0.89282 0.77108 0.93919 0.09538 0.01328 0.15069 1.17427 0.81418 0.72215 0.64527 0.85200 0.89377 0.92090 0.05855 0.17950 0.17678 1.17428 0.81423 0.72217 0.62109 0.86056 0.90224 0.89644 0.05913 0.14439 0.15424 1.17431 0.81421 0.72564 0.60869 0.85807 0.90171 0.89559 0.05940 0.16806 0.15263 1.17456 0.81395 0.78739 0.27603 0.87773 0.73203 0.86243 0.07157 0.15909 0.02489 1.17431 0.81410 0.73328 0.59267 0.80046 0.85987 0.95154 -0.00872 0.06108 0.16239 1.17436 0.81430 0.73056 0.61820 0.82408 0.87230 0.91778 0.08060 0.16263 0.20105 1.17456 0.81403 0.79369 0.25188 0.74579 0.90793 0.81847 0.10154 0.04355 0.05926 1.17435 0.81405 0.73181 0.60349 0.92464 0.88686 0.79152 0.14087 0.16691 -0.00156 1.17426 0.81414 0.72944 0.66690 0.89308 0.83508 0.95211 0.13163 0.09582 0.21083 1.17442 0.81417 0.74369 0.61906 0.91758 0.74734 0.91594 0.15530 0.08965 0.18939 1.17469 0.81385 0.81301 0.24078 0.82693 0.83557 0.75748 0.12530 0.12807 0.11576 1.17467 0.81388 0.80729 0.25404 0.80423 0.82245 0.79243 0.12657 0.13403 0.06541 0.51177 0.23141 0.50962 0.25338 0.51138 0.27231 0.51330 0.29356 0.51297 0.28788 0.51165 0.26729 0.51332 0.29993 0.46409 0.15922 0.50123 0.18587 0.48660 0.17382 0.51451 0.30689 0.51639 0.27628 0.50876 0.22976 0.50839 0.24335 0.50753 0.22531 0.51384 0.25535 0.51252 0.25457 0.50340 0.22247 0.50289 0.23680 0.49538 0.19568 0.49140 0.19348 0.48772 0.16587 0.47115 0.14032 0.43014 0.15145 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 44 45 46 47 48 O O O O O O O N N 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 H H H H -0.251342 -0.391453 -0.436740 -0.405164 -0.219872 -0.435212 -0.258669 -0.340842 -0.387291 -0.570981 -0.664057 -0.215289 -0.437373 -0.348781 -0.358307 0.220324 -0.140974 -0.395863 0.289288 -0.232938 -0.503293 -0.366544 0.168562 0.204994 0.256815 0.236999 0.216317 0.193143 0.199154 0.221060 0.186751 0.376694 0.312903 0.339586 0.178606 0.207331 0.261473 0.248260 0.267158 0.230808 0.232904 0.274133 0.260311 0.308948 0.315116 0.346410 0.388526 0.418409 0.00000 -7.80906268e-01 -4.07264747e-01 -8.52020045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9849 -1.0352 -2.1656 3.1147 -137.2876 -137.1931 -152.3022 3.3346 -7.4030 -8.6440 4.9733 5.0679 -10.0412 3.3346 -7.4030 -8.6440 -61.9867 -102.2185 -3.8361 108.1682 16.8314 -42.9037 -10.8905 -31.9015 -23.9693 -41.3645 -7555.5785 -4161.5046 -895.1500 -312.2085 -599.2462 298.6540 -13.4530 -403.2708 -133.7645 -2511.8425 -1569.5661 -904.9863 -127.1445 -270.8456 -49.6331 0 -1253.8814528 5.102E-9 5.852E-6 3.6975601,3.7678589,-7.465419,2.4791628,-5.5039468,-6.4266305 C01 [X(C13H24N4O7)] -0.7809063 -0.4072647 -0.85202 @ 0.000000811 0.000001437 0.000006558 0.000002703 0.000007055 -0.000004003 -0.000010824 -0.000011576 0.000001333 0.000001859 -0.000006225 0.000017284 0.000000111 -0.000012966 0.000008109 0.000012790 0.000000442 0.000005323 0.000004441 0.000000265 -0.000001849 -0.000005673 -0.000008494 0.000001514 -0.000006436 0.000002729 0.000000105 0.000000987 0.000001294 -0.000001050 0.000002137 -0.000000088 -0.000003695 0.000000075 -0.000000159 0.000002963 -0.000004219 -0.000001393 -0.000004327 0.000003950 -0.000000840 0.000001539 -0.000001121 0.000000355 -0.000000703 0.000008748 -0.000005678 -0.000005220 0.000005643 -0.000004160 0.000018244 0.000000871 0.000001340 0.000000161 -0.000010349 -0.000007588 0.000007602 -0.000008043 0.000007016 -0.000012304 0.000001876 0.000012989 0.000007783 0.000010940 0.000012938 -0.000020996 -0.000012334 0.000013725 -0.000013565 -0.000020199 0.000001589 -0.000004377 -0.000003760 0.000000686 0.000002802 0.000000691 -0.000002602 0.000000415 0.000001440 0.000002367 0.000002079 0.000001227 0.000001669 0.000001226 -0.000000622 -0.000000979 -0.000002212 0.000000614 0.000001438 0.000000958 -0.000000932 -0.000001099 0.000000205 0.000003495 0.000005171 -0.000007870 0.000001332 -0.000005357 0.000000086 0.000000114 -0.000005893 0.000003971 0.000001173 0.000000813 -0.000002576 0.000001927 0.000002412 -0.000000631 -0.000003591 -0.000000588 0.000002359 0.000001351 -0.000002740 0.000000139 0.000004289 0.000000901 0.000003171 0.000003552 0.000001310 -0.000000649 -0.000000457 -0.000002573 -0.000008314 0.000000732 0.000001861 -0.000001465 0.000000368 0.000000304 -0.000000249 -0.000002091 -0.000005358 0.000001130 0.000004269 0.000003289 -0.000002441 0.000004685 0.000000731 -0.000005934 0.000003309 -0.000001352 0.000006334 -0.000001861 0.000001582 0.000001036 324.1616999999998 AuxInfo=1/0/N:14,15,13,18,21,22,20,12,17,24,19,16,23,10,11,8,9,3,6,7,2,1,4,5/CRV:10.3,11.3,12.3,13.3,20.1,21.1,22.1,24.1/rA:48O1O1OOO1OO1NNNNCCCCC3CCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s13;s14;s1s9s12;s9;s10s15;s2s8;s11s19;s17;s3s20;s4s5s17;s6s7s21;s12;s13;s13;s14;s14;s15;s15;s8;s17;s9;s18;s18;s20;s21;s21;s22;s22;s10;s10;s11;s11;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000196643 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C13H24N4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.1616999999998 0 1 AuxInfo=1/0/N:14,15,13,18,21,22,20,12,17,24,19,16,23,10,11,8,9,3,6,7,2,1,4,5/CRV:10.3,11.3,12.3,13.3,20.1,21.1,22.1,24.1/rA:48O1O1OOO1OO1NNNNCCCCC3CCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s13;s14;s1s9s12;s9;s10s15;s2s8;s11s19;s17;s3s20;s4s5s17;s6s7s21;s12;s13;s13;s14;s14;s15;s15;s8;s17;s9;s18;s18;s20;s21;s21;s22;s22;s10;s10;s11;s11;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14962.inp" -scrdir="/scratch/" chk=000196643-Freq.chk nprocshared=4 mem=3GB #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 000196643 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 16 16 16 16 16 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 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 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| 0.000430 0.000085 0.104130 0.024984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.521994e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2237.5207555656 288 672 288 93 93 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 48 48 48 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 0 0 0 0 0 324.1616999999998 AuxInfo=1/0/N:14,15,13,18,21,22,20,12,17,24,19,16,23,10,11,8,9,3,6,7,2,1,4,5/CRV:10.3,11.3,12.3,13.3,20.1,21.1,22.1,24.1/rA:48O1O1OOO1OO1NNNNCCCCC3CCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s13;s14;s1s9s12;s9;s10s15;s2s8;s11s19;s17;s3s20;s4s5s17;s6s7s21;s12;s13;s13;s14;s14;s15;s15;s8;s17;s9;s18;s18;s20;s21;s21;s22;s22;s10;s10;s11;s11;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.677060 0.000000 7.175422 4.510684 0.000000 4.338027 6.047195 10.110140 0.000000 4.645622 7.073881 10.590069 2.324986 0.000000 4.755702 2.556602 6.480335 4.552410 5.247343 0.000000 4.082983 3.258911 5.622942 5.457887 5.328113 2.330487 0.000000 3.011857 2.345054 4.595960 5.950588 6.808114 3.991707 3.685859 0.000000 2.334198 3.681880 7.441311 2.718035 3.685957 2.915323 3.346947 3.292813 0.000000 7.820674 8.224181 9.060523 10.256627 11.778873 10.172964 10.432624 6.774912 8.663925 0.000000 4.479866 3.665232 2.900243 7.904999 8.132586 5.137822 3.732979 2.647144 5.212265 8.337645 0.000000 2.464384 2.954187 6.037799 4.870469 6.052693 4.043676 4.246675 1.478600 2.481535 6.403924 4.061264 0.000000 2.981682 4.288813 6.736772 5.655931 6.928620 5.568178 5.697447 2.498527 3.676957 5.047726 4.839286 1.542522 0.000000 4.458595 4.538083 6.473499 6.936913 8.372459 6.334144 6.626842 3.055118 4.954848 3.868616 5.190662 2.580430 1.543499 0.000000 5.396662 6.079355 7.591928 7.922787 9.367067 7.833907 8.054399 4.472943 6.196112 2.483434 6.363497 3.951736 2.564406 1.544495 0.000000 1.266961 3.684818 6.849139 3.793420 4.613390 3.792119 3.683568 2.416514 1.384558 7.601775 4.441073 1.554368 2.555417 3.950130 5.119076 0.000000 2.863573 4.674277 8.184877 2.434978 2.461745 3.201525 3.218098 4.418350 1.463405 10.011334 5.820490 3.839531 4.986979 6.343432 7.534953 2.484576 0.000000 6.832435 6.774954 7.788646 9.260191 10.798392 8.792512 9.110122 5.450210 7.493615 1.476928 7.106239 5.152920 3.945889 2.572778 1.542420 6.475132 8.881069 0.000000 4.026945 1.287582 3.830160 6.356252 7.168200 3.322972 3.150716 1.358081 3.722657 7.703253 2.477899 2.518471 3.731102 4.041943 5.530222 3.292071 4.706651 6.296726 0.000000 4.893193 2.465698 2.492387 7.632315 8.125036 4.250475 3.392695 2.432738 4.963749 8.415425 1.475557 3.852793 4.877199 5.065212 6.425530 4.460634 5.702237 7.052246 1.539756 0.000000 4.103551 4.496637 7.933596 3.392814 3.123307 2.388215 2.471802 4.905488 2.516766 11.060660 5.879410 4.683437 6.058075 7.252208 8.590855 3.608678 1.583102 9.821767 4.749822 5.546051 0.000000 6.151507 3.169270 1.469797 8.871303 9.564874 5.380129 4.867042 3.344742 6.226114 8.107137 2.468648 4.720173 5.478865 5.217985 6.461064 5.660257 7.114734 6.747376 2.517974 1.550819 6.968976 0.000000 3.845797 5.975375 9.691669 1.397334 1.248477 4.304616 4.658322 5.754237 2.523736 10.714095 7.321694 4.919926 5.846391 7.240959 8.291704 3.567682 1.529195 9.684303 6.122250 7.202789 2.517873 8.580321 0.000000 4.122733 3.215122 6.493834 4.464522 4.575246 1.380515 1.257647 3.965171 2.690411 10.484586 4.702127 4.128958 5.636102 6.619205 8.065815 3.469919 2.505654 9.157074 3.493997 4.168507 1.523532 5.549843 3.807294 0.000000 3.353326 2.555741 6.280757 4.692464 6.182237 3.631139 4.433756 2.088560 2.553187 6.618282 4.686576 1.106108 2.192652 2.826517 4.265220 2.202854 3.998217 5.301606 2.624195 4.134676 4.666261 4.864626 4.969178 4.076728 0.000000 2.670446 4.902138 6.776697 6.077591 7.035911 6.116412 5.833643 2.754845 4.061710 5.176496 4.626139 2.166470 1.107469 2.195720 2.808096 2.742099 5.180809 4.244506 4.104638 4.998460 6.323204 5.672886 6.071806 5.948028 3.093523 0.000000 3.198130 4.962548 7.803016 5.149059 6.605684 5.891376 6.248686 3.432512 3.674975 5.182575 5.855716 2.157434 1.107805 2.182589 2.806518 2.759880 4.951131 4.250039 4.596897 5.854761 6.179267 6.509147 5.534184 5.999932 2.530512 1.770976 0.000000 5.016099 4.315578 6.726739 6.820390 8.479782 6.104684 6.777089 3.412965 5.006019 4.171120 5.718953 2.818027 2.182114 1.109976 2.180508 4.259797 6.458043 2.813832 4.135012 5.311004 7.264088 5.374644 7.287112 6.613400 2.611112 3.107767 2.531655 0.000000 4.701970 4.215264 5.467173 7.550634 8.825206 6.304776 6.381454 2.705165 5.293486 4.165252 4.427782 2.812915 2.180391 1.108940 2.183245 4.246986 6.635306 2.796681 3.548477 4.317052 7.380628 4.284307 7.707506 6.553143 3.143142 2.559681 3.097051 1.775810 0.000000 5.556962 6.600899 8.567122 7.609983 9.173512 8.103922 8.490806 5.083376 6.235469 2.690377 7.191274 4.263695 2.823161 2.193464 1.107032 5.263016 7.553338 2.161920 6.175650 7.220503 8.718519 7.371913 8.116977 8.363282 4.480902 3.156491 2.611527 2.539062 3.105843 0.000000 5.225600 6.520368 7.617339 8.229376 9.446679 8.229375 8.146557 4.611705 6.428896 2.720025 6.193043 4.226901 2.781873 2.179310 1.111065 5.209714 7.662518 2.176851 5.780839 6.509196 8.777663 6.616522 8.451668 8.283252 4.785246 2.566545 3.120707 3.095908 2.544144 1.777847 0.000000 3.001211 3.204244 4.357488 6.575778 7.183163 4.763382 3.967891 1.039725 3.915291 6.778021 2.046240 2.200413 2.800495 3.354267 4.565913 2.843276 4.867297 5.548645 2.001145 2.426231 5.402682 3.338276 6.231017 4.495588 3.037465 2.643854 3.815468 3.973169 2.845875 5.276536 4.460650 0.000000 2.364330 5.095261 8.081021 3.238110 2.687776 3.924093 3.251563 4.417182 2.066062 10.018767 5.490914 3.994716 5.008804 6.441511 7.549482 2.499187 1.104859 8.947138 4.851908 5.651534 2.205233 7.126180 2.133694 2.947779 4.431196 4.961959 5.060905 6.738529 6.666410 7.625785 7.515730 4.630289 0.000000 3.237041 3.247313 7.421345 2.816283 4.202890 2.423591 3.565921 3.431661 1.023098 8.663907 5.517439 2.602622 3.874710 4.931806 6.252366 2.088128 2.140773 7.429372 3.623106 4.996103 2.730426 6.124204 2.981372 2.704487 2.225364 4.493263 3.850626 4.758462 5.284806 6.276541 6.650804 4.252257 2.975193 0.000000 6.960194 6.509687 6.932883 9.690176 11.115253 8.719469 8.884658 5.215751 7.678923 2.185960 6.528436 5.230190 4.202611 2.765384 2.174926 6.620946 9.049767 1.119292 5.941131 6.487584 9.870256 6.007310 9.998698 9.059900 5.430434 4.417967 4.756912 3.095983 2.523929 3.082330 2.546352 5.215795 9.071155 7.622612 0.000000 7.228193 6.665199 8.039419 9.189501 10.900546 8.662446 9.254548 5.690259 7.551422 2.101054 7.535477 5.301181 4.252626 2.819452 2.171208 6.691060 8.987255 1.107521 6.393448 7.269029 9.859434 6.908820 9.738325 9.185847 5.216717 4.793783 4.447486 2.606000 3.147813 2.491688 3.087406 5.973331 9.186572 7.340756 1.785666 0.000000 5.374546 2.603838 2.789760 7.686479 8.021414 3.858313 2.891474 3.235672 5.139225 9.475370 2.173115 4.525930 5.731188 6.026314 7.440781 4.903842 5.666560 8.089760 2.124831 1.111562 5.205762 2.180769 7.169689 3.739384 4.686024 5.893437 6.632707 6.178042 5.347197 8.182901 7.558885 3.340287 5.671941 5.120795 7.547864 8.242806 0.000000 4.944206 4.850556 8.607829 3.182016 3.205503 2.446271 3.304622 5.596095 3.005343 11.529124 6.761944 5.241966 6.612927 7.739417 9.088811 4.288687 2.224193 10.277325 5.351199 6.254926 1.102237 7.583552 2.618340 2.152071 5.009788 7.014722 6.625754 7.605828 7.940163 9.139833 9.383874 6.220490 3.091308 2.901940 10.381492 10.205533 5.866068 0.000000 4.551527 5.343323 8.339275 4.053567 3.093734 3.284567 2.723050 5.615745 3.401542 11.881693 6.203413 5.517784 6.847191 8.097688 9.402370 4.326823 2.200531 10.669072 5.463159 6.037677 1.100334 7.522053 2.915063 2.178392 5.633336 6.974070 6.997516 8.201053 8.176210 9.554755 9.493029 5.959648 2.385016 3.776431 10.683082 10.776835 5.609819 1.800415 0.000000 6.056430 3.586653 2.044564 9.028753 9.844379 5.971281 5.521917 3.206906 6.375589 7.099908 2.694156 4.503897 4.963580 4.493692 5.597202 5.620435 7.397430 5.781646 2.790537 2.187822 7.474899 1.102865 8.820535 6.148729 4.730650 5.116636 6.027641 4.741727 3.467721 6.571234 5.721903 3.094633 7.369797 6.311563 4.981432 6.014175 3.096472 8.112922 8.078315 0.000000 6.671425 2.905119 2.145775 8.902018 9.760962 5.167914 5.097667 3.765123 6.377238 8.359774 3.426351 4.974015 5.818705 5.455946 6.760934 5.993497 7.313680 6.947362 2.723806 2.188235 7.052748 1.106621 8.726996 5.595746 4.868190 6.200641 6.771240 5.385241 4.605364 7.612717 7.083512 4.030353 7.485844 6.097990 6.251472 6.932871 2.500818 7.522171 7.692274 1.804602 0.000000 8.781339 8.846765 9.506849 11.113776 12.704207 10.884659 11.223322 7.553870 9.527813 1.024444 9.049584 7.241605 5.952332 4.669328 3.402951 8.505722 10.903947 2.118928 8.384618 9.053422 11.902456 8.599358 11.615327 11.271743 7.371573 6.141569 6.098600 4.826919 4.879652 3.598591 3.711936 7.585254 10.951156 9.462666 2.601699 2.398101 10.106430 12.337094 12.749538 7.575139 8.782437 0.000000 7.773798 8.587467 9.130534 10.531956 11.896162 10.517191 10.561987 6.920831 8.879045 1.025403 8.277771 6.623456 5.210114 4.193452 2.748695 7.719151 10.161480 2.109800 7.930424 8.533007 11.257637 8.274639 10.887395 10.702518 6.994938 5.118189 5.398480 4.721143 4.403441 3.039656 2.552039 6.774174 10.057414 8.991745 2.554442 2.990654 9.620448 11.806270 12.011550 7.241366 8.653287 1.697483 0.000000 4.138640 3.992235 3.705326 7.536420 7.497144 4.942323 3.165066 2.999759 4.933859 9.023206 1.027146 4.249518 5.140700 5.753099 6.930791 4.257345 5.301012 7.821759 2.896016 2.099728 5.310086 3.363814 6.798917 4.249754 4.935569 4.847517 6.066030 6.303463 5.123715 7.670688 6.707479 2.413463 4.853828 5.368297 7.330579 8.268644 2.401005 6.270206 5.487630 3.702004 4.229950 9.792773 8.927414 0.000000 5.382721 4.484941 2.419042 8.927659 9.104279 6.068064 4.609757 3.540704 6.236006 8.587541 1.027459 4.970249 5.591798 5.770534 6.820313 5.422816 6.824730 7.414464 3.339891 2.087575 6.846186 2.507281 8.325165 5.643683 5.595301 5.305131 6.648863 6.341861 4.890064 7.731097 6.576746 2.859384 6.448426 6.535752 6.714217 7.901897 2.691938 7.733667 7.110327 2.668647 3.579171 9.243656 8.466994 1.701460 0.000000 7.594950 4.644903 0.990781 10.270439 10.657006 6.356908 5.485970 5.100574 7.663941 9.964983 3.343692 6.530536 7.390503 7.219931 8.420767 7.226661 8.291677 8.657248 4.145964 2.766279 7.851408 2.026558 9.801350 6.373026 6.698467 7.473895 8.424511 7.400652 6.262333 9.358975 8.484960 4.949883 8.227248 7.604426 7.832441 8.848916 2.655286 8.481064 8.199830 2.876829 2.375563 10.411872 10.066647 3.963616 2.946667 0.000000 5.170551 7.017484 11.105188 0.996002 2.405869 5.436083 6.360411 6.927448 3.706123 10.920709 8.879894 5.805106 6.483073 7.757770 8.651790 4.725634 3.298175 9.994489 7.350758 8.626198 4.158426 9.866011 1.965145 5.348700 5.616113 6.884905 5.875692 7.622495 8.431814 8.246497 8.957963 7.536483 4.004692 3.791558 10.489950 9.903517 8.664515 3.828947 4.686748 10.016467 9.884262 11.774381 11.199137 8.485872 9.900156 11.257722 0.000000 4.818150 1.583831 5.592124 5.256479 6.095323 1.035275 2.490789 3.390332 3.256573 9.545649 4.512400 3.679139 5.185625 5.749469 7.284124 3.809455 3.864594 8.125373 2.503332 3.446260 3.274032 4.435719 5.083791 2.007472 3.229485 5.771335 5.654268 5.499361 5.597061 7.658956 7.707814 4.202691 4.466459 2.735091 7.965215 7.986119 3.126695 3.462648 4.133191 5.028970 4.159585 10.212416 9.906959 4.501399 5.399557 5.508164 6.183986 0.000000 C13H24N4O7 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 0 0 0 0 0 324.1616999999998 AuxInfo=1/0/N:14,15,13,18,21,22,20,12,17,24,19,16,23,10,11,8,9,3,6,7,2,1,4,5/CRV:10.3,11.3,12.3,13.3,20.1,21.1,22.1,24.1/rA:48O1O1OOO1OO1NNNNCCCCC3CCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s13;s14;s1s9s12;s9;s10s15;s2s8;s11s19;s17;s3s20;s4s5s17;s6s7s21;s12;s13;s13;s14;s14;s15;s15;s8;s17;s9;s18;s18;s20;s21;s21;s22;s22;s10;s10;s11;s11;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2383176 0.1391197 0.0970669 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= 18528 NPrTT= 94104 LenC2= 15313 LenP2D= 46602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.62D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 272 273 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1253.24643498404 -1253.41700107709 -0.170566093057 -1253.53107228687 -0.114071209782 -1252.43010318047 1.100969106409 -1253.79900031487 -1.368897134405 -1253.83875039167 -0.039750076804 -1253.88003660985 -0.041286218172 -1253.88156176089 -0.001525151042 -1253.88172169054 -0.000159929652 -1253.88173541180 -0.000013721257 -1253.88148782866 0.000247583139 -1253.88148799412 -0.000000165468 -1253.88148774348 0.000000250640 -1253.88149104552 -0.000003302039 -1253.88149116738 -0.000000121861 -1253.88149117967 -0.000000012286 -1253.88149118043 -0.000000000758 -1253.88149118053 -0.000000000104 -1253.88149118055 -0.000000000015 -1253.88149118059 -0.000000000044 -1253.88149118 20 1.248179098038e+03 -7.410705467549e+03 2.671124122765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 2.52D+02 3.78D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.76D+02 3.42D+00. 144 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 4.18D-01 6.41D-02. 144 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 2.84D-04 1.04D-03. 90 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.88D-08 1.16D-05. 8 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.25D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 8.61D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.764 7.971 198.103 1.944 -1.526 161.570 309.090 9.934 300.100 14.619 -0.404 356.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7705.300S 2017-10-31T10:38:32.000+01:00 -18.82840 -18.79163 -18.78287 -18.78146 -18.76595 -18.75765 -18.74780 -14.04394 -14.04269 -13.99828 -13.96940 -10.05390 -10.03994 -10.01937 -10.01463 -9.98124 -9.96507 -9.96455 -9.95562 -9.93336 -9.91872 -9.90706 -9.89897 -9.89091 -1.03447 -1.00775 -0.96797 -0.96089 -0.95430 -0.94755 -0.92738 -0.87059 -0.86702 -0.82430 -0.79506 -0.74571 -0.73102 -0.69563 -0.67943 -0.66026 -0.62605 -0.59588 -0.57919 -0.56503 -0.55012 -0.54773 -0.53732 -0.52601 -0.50202 -0.47875 -0.47566 -0.46471 -0.45755 -0.45210 -0.44243 -0.43727 -0.43475 -0.42736 -0.42284 -0.41589 -0.41253 -0.40913 -0.39980 -0.39623 -0.38801 -0.37951 -0.37611 -0.36927 -0.36516 -0.36043 -0.35146 -0.34896 -0.34707 -0.33974 -0.33930 -0.33203 -0.31349 -0.31024 -0.30052 -0.29642 -0.29295 -0.29143 -0.28471 -0.27320 -0.26131 -0.25124 -0.24853 -0.23272 -0.23113 -0.22795 -0.21359 -0.20980 -0.17180 -0.07637 -0.05970 -0.04719 -0.03417 0.02132 0.02205 0.05543 0.06103 0.06537 0.08137 0.08690 0.08774 0.09160 0.10051 0.10298 0.10773 0.10975 0.11193 0.11258 0.11878 0.12631 0.13304 0.13599 0.13782 0.14131 0.14791 0.15003 0.15737 0.16071 0.16421 0.17106 0.17521 0.18115 0.18298 0.18681 0.19015 0.19353 0.19981 0.20925 0.21152 0.21732 0.22654 0.23117 0.23332 0.23444 0.24495 0.25003 0.25767 0.26435 0.27014 0.28787 0.29199 0.29790 0.30276 0.30835 0.31058 0.31414 0.32464 0.32488 0.32830 0.33979 0.34297 0.35750 0.36343 0.36881 0.37234 0.38107 0.38887 0.38964 0.40576 0.40943 0.41555 0.41853 0.42670 0.43184 0.43987 0.45509 0.45821 0.46736 0.47520 0.47871 0.48083 0.48721 0.49203 0.49838 0.50999 0.51902 0.53035 0.53162 0.54435 0.56664 0.57464 0.59159 0.59326 0.59920 0.60779 0.62057 0.62554 0.63528 0.66097 0.66544 0.66968 0.68672 0.70273 0.70830 0.71194 0.73898 0.74893 0.75740 0.76801 0.77059 0.78352 0.79697 0.81297 0.82998 0.83236 0.83741 0.84668 0.85442 0.86417 0.87901 0.88882 0.90164 0.91211 0.92654 0.92796 0.94268 0.94781 0.96112 0.96185 0.97440 0.98050 0.98319 0.99235 0.99416 1.00730 1.01274 1.02103 1.03501 1.04105 1.04204 1.05374 1.08269 1.09453 1.11352 1.11934 1.12660 1.15332 1.16031 1.16492 1.17086 1.18492 1.19299 1.20725 1.23070 1.25823 1.28321 1.31256 1.35361 1.40347 1.42324 1.48090 1.52892 1.58059 1.60499 1.64219 1.68202 1.70679 1.72955 1.75801 1.77806 22.35869 22.39046 22.44259 22.46314 22.53025 22.55189 22.57043 22.58263 22.61532 22.61979 22.63145 22.66547 22.68220 31.44615 31.46983 31.50211 31.52639 41.43250 41.46308 41.51363 41.52227 41.54461 41.56416 41.57939 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 44 45 46 47 48 O O O O O O O N N 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 H H H H -0.251324 -0.391524 -0.436714 -0.405133 -0.219879 -0.435194 -0.258635 -0.340942 -0.387147 -0.570997 -0.664007 -0.215410 -0.437372 -0.348765 -0.358323 0.220153 -0.140833 -0.395863 0.289727 -0.233213 -0.503552 -0.366521 0.168539 0.204991 0.256847 0.237005 0.216327 0.193128 0.199134 0.221063 0.186758 0.376672 0.312863 0.339557 0.178611 0.207331 0.261503 0.248312 0.267211 0.230798 0.232918 0.274138 0.260317 0.308944 0.315117 0.346411 0.388511 0.418462 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 22 23 24 O O O O O O O N N N N C C C C C C C C C C C C C -0.251324 -0.391524 -0.090303 -0.016622 -0.219879 -0.016732 -0.258635 0.035730 -0.047591 -0.036542 -0.039946 0.041437 0.015959 0.043497 0.049499 0.220153 0.172029 -0.009921 0.289727 0.028289 0.011972 0.097195 0.168539 0.204991 0.00000 8.80390617e-01 3.87074545e-01 -7.59827055e-01 2.19764359e+02 7.97082116e+00 1.98102731e+02 1.94422500e+00 -1.52578490e+00 1.61570042e+02 -6.7613 -4.7221 -0.0002 0.0005 0.0009 5.6091 16.6992 23.7061 26.5056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6466 23.5119 26.4505 28.6612 33.1166 44.3564 47.3328 54.0178 75.9788 80.2522 88.0705 112.0834 120.5938 129.1425 131.9912 144.0182 153.7238 167.5444 179.4608 209.1227 216.4372 243.5102 256.6015 272.2731 281.2091 297.6979 309.5991 336.7879 345.3184 369.8933 397.5765 412.1683 418.6213 432.8585 447.0671 489.8825 540.8891 548.1212 569.9163 575.6879 602.1101 609.5752 620.5684 635.0591 680.1046 703.7175 709.0717 726.2609 737.9042 752.1029 781.8099 811.6822 828.1627 847.6090 868.4864 882.5808 891.6473 911.3037 918.1141 930.1524 944.3091 950.3166 965.4597 995.1620 1002.3518 1014.9957 1033.6849 1059.8005 1079.0157 1093.6920 1097.7994 1099.4155 1111.6472 1118.6004 1133.0032 1139.7503 1163.2269 1206.4079 1209.6837 1215.4844 1223.6274 1245.5199 1262.6095 1264.3221 1277.8527 1280.5128 1284.5189 1291.8218 1297.0101 1307.6127 1315.5316 1322.4070 1334.3316 1339.4852 1341.9689 1349.2539 1362.2583 1371.9785 1389.1842 1390.2909 1453.9745 1461.7774 1463.3168 1465.0240 1479.3151 1492.5613 1493.5649 1496.9104 1592.5224 1624.2569 1633.9225 1639.1977 1648.4205 1661.0816 2817.3547 2860.5880 2958.5106 2961.0581 2965.9756 2988.2962 3005.2203 3008.0592 3009.4933 3020.7918 3041.8286 3044.6304 3048.6256 3056.4684 3091.9847 3125.8792 3293.5416 3437.7130 3453.4037 3512.9540 3531.6150 3556.0231 3562.6116 3580.9832 7.2321 5.9769 6.7396 6.2678 4.9853 6.1154 3.3531 2.2880 6.6852 4.8743 3.4841 4.4467 5.8163 4.4248 1.9423 4.4575 4.6895 3.3855 4.5609 5.0527 5.6128 1.2752 6.2788 4.6700 5.5277 4.2524 4.7620 1.9912 2.0217 2.9657 2.0445 4.0844 2.5228 3.0094 1.7662 3.4031 4.0046 2.8261 3.5401 2.8447 1.3016 1.7168 1.5337 3.8474 4.7873 5.9471 4.6772 4.0294 1.1614 4.5944 1.2545 1.5273 2.7875 2.0786 1.6665 1.9251 2.1760 1.2726 2.9012 2.7686 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