Gaussian 09 GINC-KIMIK2075 CBGUSER 000180236 EM64L-G09RevD.01 6-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 330.22899999999976 0 1 AuxInfo=1/0/N:26,25,24,23,22,20,15,14,16,21,18,13,19,11,10,17,12,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s9s10;s5s10;s12;s11;s13s14;s13;s5;s16s17;s17;s18;s19;s20s21;s19;s21;s23;s24s25;s6;s7;s8;s9;s14;s15;s16;s1;s2;s3;s4;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23946.inp" -scrdir="/scratch/" chk=000180236.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 000180236 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 6 34 7 35 8 36 9 37 12 17 7 8 27 9 28 10 29 11 30 11 12 14 13 15 16 15 31 32 18 33 18 19 20 21 23 22 38 22 24 39 25 40 26 41 26 42 43 1.4229 0.9967 1.4325 0.9864 1.4486 0.9831 1.4218 1.0025 1.376 1.3468 1.5468 1.552 1.1216 1.5512 1.1154 1.5122 1.1184 1.5163 1.116 1.3755 1.4447 1.4308 1.4299 1.4343 1.4161 1.3675 1.091 1.0905 1.3875 1.0914 1.4479 1.469 1.4526 1.4145 1.4134 1.3513 1.0904 1.4563 1.4135 1.091 1.3874 1.0937 1.3874 1.089 1.4079 1.0894 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 9 12 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 8 8 11 9 9 10 5 5 10 12 12 15 11 11 15 13 13 14 13 13 18 5 5 18 16 16 17 17 17 21 18 18 22 19 19 22 20 20 21 19 19 25 21 21 26 23 23 26 24 24 25 1 2 3 4 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 34 35 36 37 17 7 8 27 8 27 27 6 9 28 9 28 28 6 10 29 10 29 29 7 11 30 11 30 30 11 12 12 10 14 14 10 13 13 15 16 16 15 31 31 14 32 32 18 33 33 18 19 19 17 20 20 21 23 23 22 38 38 22 24 24 21 39 39 25 40 40 26 41 41 26 42 42 25 43 43 110.8211 110.9027 109.7426 110.6411 119.3929 110.4085 107.6183 104.2691 114.8557 111.0275 108.0681 108.4794 110.6309 102.7495 112.5069 110.9621 111.056 102.3912 107.2864 109.0761 115.838 109.3062 112.2992 109.5236 111.0748 103.0682 109.7183 110.4334 112.8386 120.7129 119.8774 119.3468 119.0179 119.7083 121.2738 118.8447 121.877 119.2762 119.2278 118.0608 122.7077 120.3968 118.5942 121.0052 120.4618 118.4611 121.0758 120.2064 119.2732 120.5202 121.9005 118.8678 119.2317 118.5566 122.3565 119.0862 119.0303 121.5005 119.4691 121.1076 117.3763 121.5161 120.0471 119.4411 120.5117 121.4964 121.2504 117.2532 120.3332 119.2452 120.4214 120.3146 119.4871 120.1983 120.1928 120.1904 119.6167 120.2487 120.2433 119.5079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 34 34 34 35 35 35 36 36 36 37 37 37 17 17 12 12 1 1 1 8 8 8 27 27 27 1 1 1 7 7 7 27 27 27 2 2 2 6 6 6 28 28 28 3 3 6 6 29 29 4 4 7 7 30 30 8 8 12 12 8 8 11 11 9 9 10 10 5 5 10 10 12 12 16 16 12 12 15 15 11 11 31 31 13 13 33 33 5 5 19 19 5 5 18 18 16 16 17 17 17 17 23 23 17 17 21 21 18 18 38 38 19 19 24 24 19 19 22 22 19 19 40 40 21 21 41 41 23 23 42 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 7 7 7 8 8 8 9 9 9 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 8 27 6 9 28 6 10 29 7 11 30 10 13 18 19 2 9 28 2 9 28 2 9 28 3 10 29 3 10 29 3 10 29 4 11 30 4 11 30 4 11 30 11 12 11 12 11 12 10 14 10 14 10 14 9 14 9 14 5 13 5 13 15 31 15 31 15 16 15 16 14 32 14 32 18 33 18 33 13 32 13 32 17 20 17 20 16 20 16 20 21 23 21 23 22 38 22 38 22 24 22 24 25 40 25 40 21 39 21 39 20 39 20 39 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 43 21.2272 -104.8387 140.5453 -74.8765 48.9778 167.5844 170.6362 -66.9722 54.9051 70.3149 -51.0363 -172.132 179.6275 -0.8944 0.4086 -179.6909 -28.4232 -151.1481 83.7378 93.4656 -29.2593 -154.3734 -143.5595 93.7156 -31.3985 -133.0812 110.5328 -17.517 103.5286 -12.8574 -140.9071 -21.0185 -137.4045 94.5458 172.6133 -65.2207 59.776 -65.8794 56.2866 -178.7167 59.1833 -178.6506 -53.654 -83.0468 94.0501 30.556 -152.347 157.1131 -25.79 79.5128 -100.5068 -41.7242 138.2563 -165.322 14.6585 -1.7465 178.2734 -178.8587 1.1612 0.776 -178.7159 177.9127 -1.5792 179.8702 0.571 -0.1498 -179.449 -178.4693 0.858 1.0066 -179.6661 -0.0051 179.578 -179.2996 0.2835 -0.3349 179.8391 178.9674 -0.8585 -0.4416 179.9863 178.8405 -0.7316 -0.118 -179.8215 179.7057 0.0023 0.0939 179.8072 -179.8062 -0.0929 -179.6288 0.5365 0.2744 -179.5603 179.5586 -0.3775 -0.1433 179.9206 -0.2298 179.9003 179.6084 -0.2615 -179.9382 0.2301 0.2277 -179.604 0.1953 -179.8897 -179.8713 0.0438 -0.0047 -179.9231 179.8638 -0.0545 0.1193 -179.9247 -179.75 0.206 -0.0487 -179.9695 179.781 -0.1397 0.0605 179.9927 -179.8952 0.037 -0.0968 179.9705 179.8244 -0.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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= 18145 NPrTT= 94125 LenC2= 15417 LenP2D= 48705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00978 0.01076 0.01124 0.01194 0.01431 0.01459 0.01496 0.01507 0.01619 0.01630 0.01665 0.01672 0.01722 0.01745 0.01758 0.01818 0.01835 0.01981 0.01990 0.02004 0.02019 0.02029 0.02039 0.02079 0.02087 0.02114 0.02132 0.02151 0.02178 0.02203 0.02271 0.03198 0.04274 0.04617 0.05161 0.05427 0.05989 0.06414 0.06869 0.07400 0.07487 0.07816 0.08110 0.12399 0.13996 0.14838 0.15495 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16035 0.16117 0.16300 0.17534 0.18095 0.20276 0.22000 0.22251 0.22389 0.22550 0.22640 0.23517 0.23776 0.24281 0.24445 0.24665 0.24895 0.24995 0.25006 0.25051 0.26016 0.27866 0.29395 0.30919 0.31443 0.31716 0.31871 0.32049 0.32481 0.33834 0.34384 0.34544 0.34668 0.34701 0.34741 0.34761 0.34796 0.34842 0.34894 0.34945 0.35062 0.36604 0.37480 0.37884 0.38162 0.38918 0.39657 0.40660 0.40809 0.41165 0.41368 0.42042 0.42667 0.43147 0.44408 0.45844 0.46427 0.46603 0.47644 0.47735 0.48793 0.49217 0.49875 0.50530 0.50875 0.52972 0.54082 RFO step: Lambda=-1.32227390D-06. 1 2 3 0.00127318 0.00000114 0.00000000 0.00000100 0.00000060 0.00000060 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 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.75887 1.89086 2.81409 1.87985 2.85503 1.87202 2.77673 1.90741 2.59965 2.57115 2.95959 2.93883 2.08659 2.92743 2.07871 2.86711 2.07969 2.88525 2.08425 2.65899 2.72457 2.70724 2.75316 2.71236 2.68285 2.63280 2.07065 2.07191 2.66361 2.07308 2.75706 2.77176 2.73701 2.71851 2.69006 2.60598 2.07176 2.74328 2.69588 2.07176 2.65233 2.06660 2.65111 2.07182 2.69052 2.06956 2.06996 1.84895 1.89105 1.89295 1.88813 2.08121 1.91706 1.92408 1.87150 1.98333 1.90899 1.85466 1.90713 1.92449 1.82137 1.94833 1.92881 1.92959 1.82502 1.88573 1.90159 2.00860 1.90072 1.93670 1.93617 1.95975 1.82846 1.89094 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2.08792 2.08992 2.13406 2.07144 2.07769 2.06011 2.13592 2.08711 2.08180 2.11891 2.08247 2.10982 2.06723 2.10613 2.09121 2.08028 2.11169 2.11871 2.10066 2.06381 2.10474 2.06164 2.11679 2.10660 2.07721 2.09938 2.09836 2.09400 2.09082 2.09391 2.09684 2.09243 0.29449 -1.90416 2.36702 -1.43260 0.71503 2.78724 2.99860 -1.13722 0.96875 1.21428 -0.90524 -3.00843 3.13912 -0.01823 0.00419 -3.13937 -0.48707 -2.62036 1.50826 1.67755 -0.45574 -2.61030 -2.53696 1.61293 -0.54163 -2.44439 1.77293 -0.41339 1.67825 -0.38762 -2.57394 -0.42129 -2.48716 1.60971 3.05543 -1.06820 1.04570 -1.10474 1.05482 -3.11447 1.04973 -3.07390 -0.96000 -1.35112 1.70089 0.68046 -2.55072 2.84783 -0.38335 1.32801 -1.80925 -0.81764 2.32828 -2.91565 0.23027 -0.04676 3.09058 -3.09983 0.03750 0.03191 -3.09447 3.08278 -0.04360 3.12745 -0.00561 -0.00967 3.14045 -3.10312 0.02082 0.02269 -3.13656 0.00465 3.13779 -3.11824 0.01490 -0.00931 3.14011 3.11391 -0.01986 -0.01157 3.13861 3.12136 -0.01165 -0.00355 -3.13486 3.13021 -0.00110 0.00667 3.13828 -3.13295 -0.00134 -3.13364 0.01049 0.00604 -3.13301 3.12771 -0.01125 -0.00345 3.14077 -0.00615 3.13822 3.13296 -0.00586 -3.13888 0.00800 0.00526 -3.13105 0.00345 -3.13939 -3.14083 -0.00049 0.00142 -3.13894 3.14019 -0.00017 0.00204 -3.14103 -3.13674 0.00337 -0.00076 -3.13970 3.13538 -0.00356 0.00247 3.14119 -3.13763 0.00109 -0.00314 3.14131 3.13580 -0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000052 0.008286 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.557642e-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 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 6 34 7 35 8 36 9 37 12 17 7 8 27 9 28 10 29 11 30 11 12 14 13 15 16 15 31 32 18 33 18 19 20 21 23 22 38 22 24 39 25 40 26 41 26 42 43 1.4599 1.0006 1.4892 0.9948 1.5108 0.9906 1.4694 1.0094 1.3757 1.3606 1.5661 1.5552 1.1042 1.5491 1.1 1.5172 1.1005 1.5268 1.1029 1.4071 1.4418 1.4326 1.4569 1.4353 1.4197 1.3932 1.0957 1.0964 1.4095 1.097 1.459 1.4668 1.4484 1.4386 1.4235 1.379 1.0963 1.4517 1.4266 1.0963 1.4036 1.0936 1.4029 1.0964 1.4238 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 7 8 9 12 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 8 8 11 9 9 10 5 5 10 12 12 15 11 11 15 13 13 14 13 13 18 5 5 18 16 16 17 17 17 21 18 18 22 19 19 22 20 20 21 19 19 25 21 21 26 23 23 26 24 24 25 1 2 3 4 5 6 6 6 6 6 6 7 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121.3952 120.34 118.2648 120.5978 118.1195 121.282 120.7039 119.0125 120.2836 120.2256 119.9758 119.7984 119.9725 120.137 119.8903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 34 34 34 35 35 35 36 36 36 37 37 37 17 17 12 12 1 1 1 8 8 8 27 27 27 1 1 1 7 7 7 27 27 27 2 2 2 6 6 6 28 28 28 3 3 6 6 29 29 4 4 7 7 30 30 8 8 12 12 8 8 11 11 9 9 10 10 5 5 10 10 12 12 16 16 12 12 15 15 11 11 31 31 13 13 33 33 5 5 19 19 5 5 18 18 16 16 17 17 17 17 23 23 17 17 21 21 18 18 38 38 19 19 24 24 19 19 22 22 19 19 40 40 21 21 41 41 23 23 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 6 6 6 7 7 7 8 8 8 9 9 9 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 8 27 6 9 28 6 10 29 7 11 30 10 13 18 19 2 9 28 2 9 28 2 9 28 3 10 29 3 10 29 3 10 29 4 11 30 4 11 30 4 11 30 11 12 11 12 11 12 10 14 10 14 10 14 9 14 9 14 5 13 5 13 15 31 15 31 15 16 15 16 14 32 14 32 18 33 18 33 13 32 13 32 17 20 17 20 16 20 16 20 21 23 21 23 22 38 22 38 22 24 22 24 25 40 25 40 21 39 21 39 20 39 20 39 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 16.9521 -109.0161 135.7146 -82.0161 41.0336 159.7768 171.7601 -65.1919 55.455 69.4829 -51.9112 -172.4243 179.8517 -1.0345 0.2387 -179.8872 -28.0065 -150.2398 86.2775 96.0075 -26.2258 -149.7085 -145.4379 92.3288 -31.1539 -139.9523 101.6882 -23.6129 96.2517 -22.1077 -147.4089 -24.0763 -142.4358 92.2631 175.1479 -61.1699 59.9879 -63.192 60.4902 -178.352 60.2652 -176.0527 -54.8948 -77.4302 97.4773 38.964 -146.1284 163.1878 -21.9047 76.0569 -103.7551 -46.8097 133.3784 -167.0798 13.1083 -2.7239 177.0911 -177.6921 2.1229 1.8253 -177.3188 176.6677 -2.4764 179.2641 -0.2652 -0.5417 179.9289 -177.8167 1.1802 1.2954 -179.7078 0.2577 179.7918 -178.6796 0.8544 -0.5265 179.9141 178.4293 -1.1302 -0.6576 179.8155 178.8643 -0.6627 -0.2028 -179.6142 179.3562 -0.0551 0.3783 179.8066 -179.4953 -0.067 -179.5374 0.6059 0.3408 -179.5159 179.1988 -0.6521 -0.2038 179.9453 -0.3542 179.8044 179.5055 -0.3358 -179.8421 0.4606 0.3012 -179.396 0.1964 -179.8743 -179.956 -0.0267 0.0871 -179.8436 179.9255 -0.0052 0.1168 -179.968 -179.7226 0.1925 -0.0435 -179.8923 179.6441 -0.2047 0.1418 179.9782 -179.7723 0.0641 -0.1807 179.9825 179.6684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.22899999999976 AuxInfo=1/0/N:26,25,24,23,22,20,15,14,16,21,18,13,19,11,10,17,12,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s9s10;s5s10;s12;s11;s13s14;s13;s5;s16s17;s17;s18;s19;s20s21;s19;s21;s23;s24s25;s6;s7;s8;s9;s14;s15;s16;s1;s2;s3;s4;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.583098 0.000000 3.423792 4.431917 0.000000 4.403737 3.682688 3.003770 0.000000 4.664357 5.311699 3.482227 5.410045 0.000000 1.422892 2.418481 2.339242 3.021379 4.318843 0.000000 2.439690 1.432463 3.349022 2.429341 5.095484 1.546774 0.000000 2.402149 3.331634 1.448562 3.236727 2.863844 1.552047 2.611422 0.000000 3.759264 2.454373 3.307565 1.421778 4.920840 2.575959 1.551180 2.883757 0.000000 3.459095 3.330370 2.384728 3.144481 2.428720 2.596423 2.878274 1.512208 2.492901 0.000000 4.014028 2.970290 3.148394 2.423016 3.677206 2.977159 2.508473 2.510670 1.516291 1.375496 0.000000 4.484679 4.481740 3.288600 4.439652 1.376029 3.883122 4.271079 2.559385 3.824900 1.444686 2.434522 0.000000 5.681113 5.134407 4.511523 5.022048 2.452772 5.039881 5.082604 3.865073 4.334873 2.480322 2.818659 1.429869 0.000000 5.323957 3.896187 4.410669 3.375639 4.202217 4.385507 3.733662 3.836635 2.548868 2.445931 1.430811 2.826648 2.432331 0.000000 6.014306 4.864731 4.953230 4.559721 3.744120 5.220232 4.838335 4.348631 3.807057 2.836816 2.428454 2.470776 1.434344 1.367512 0.000000 6.787021 6.412974 5.590965 6.393569 2.823905 6.280072 6.445149 4.999430 5.750274 3.762027 4.234019 2.440241 1.416078 3.739840 2.501538 0.000000 5.903274 6.492705 4.739679 6.636903 1.346820 5.653330 6.388602 4.209672 6.137574 3.663737 4.784709 2.350856 2.792512 5.017232 4.224976 2.437688 0.000000 6.900565 7.014431 5.704210 7.104458 2.443646 6.554587 7.016996 5.155970 6.531188 4.232173 5.049869 2.787491 2.430535 4.862443 3.759783 1.387503 1.447916 0.000000 6.523613 7.536980 5.467430 7.763675 2.425337 6.461735 7.418716 5.050224 7.343144 4.852555 6.087431 3.692888 4.261495 6.448476 5.693818 3.775429 1.468999 2.516310 0.000000 8.229125 8.401248 7.050548 8.531606 3.746261 7.962076 8.457835 6.552033 7.974662 5.682868 6.484179 4.238386 3.779689 6.193890 4.989589 2.488492 2.500289 1.452614 2.871470 0.000000 7.890022 8.798850 6.829893 9.039604 3.702670 7.852520 8.751085 6.436147 8.601945 6.114060 7.269135 4.835824 5.096470 7.444810 6.511183 4.249903 2.485039 2.862621 1.414490 2.450127 0.000000 8.637588 9.158901 7.506054 9.354432 4.203423 8.496974 9.188066 7.064764 8.852336 6.439325 7.411382 5.031529 4.872557 7.303939 6.182143 3.714234 2.856668 2.442177 2.486896 1.351266 1.456348 0.000000 6.062529 7.533590 5.167985 7.807248 2.857871 6.144009 7.326612 4.844039 7.479902 5.077510 6.423491 4.233713 5.146714 7.059132 6.532342 4.951846 2.515025 3.819535 1.413390 4.284255 2.442439 3.777019 0.000000 8.707759 9.882050 7.740359 10.171063 4.867060 8.788034 9.818786 7.418167 9.785123 7.294755 8.518146 6.103587 6.479534 8.790965 7.902866 5.663381 3.780457 4.276019 2.442209 3.729754 1.413528 2.491859 2.804607 0.000000 7.090910 8.762708 6.316388 9.080902 4.244899 7.295461 8.563150 6.080273 8.800852 6.436150 7.792271 5.620865 6.497392 8.446471 7.897840 6.184026 3.782395 4.945732 2.429687 5.102924 2.810159 4.266497 1.387441 2.423898 0.000000 8.360356 9.864938 7.520626 10.187686 5.080084 8.546409 9.735262 7.267174 9.870632 7.429059 8.742186 6.425988 7.070353 9.225871 8.503023 6.482962 4.278122 5.129443 2.809303 4.879025 2.429576 3.762348 2.423223 1.387436 1.407919 0.000000 2.017231 3.317492 2.282453 3.094481 5.011758 1.121567 2.212550 2.178651 3.132218 3.416755 3.767395 4.692676 5.894958 5.192332 6.077526 7.122787 6.347761 7.334618 7.040135 8.726541 8.450961 9.189321 6.569872 9.300361 7.628314 8.941012 0.000000 2.919522 2.000324 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3.440341 3.324972 2.450415 3.168790 2.424659 2.592507 2.877780 1.517211 2.506195 0.000000 4.013870 2.928893 3.145520 2.488322 3.708334 2.989558 2.493919 2.516210 1.526809 1.407078 0.000000 4.426253 4.444010 3.391868 4.468675 1.375673 3.864139 4.261093 2.577397 3.844763 1.441780 2.466983 0.000000 5.621838 5.059029 4.609265 5.101475 2.481402 5.038255 5.076057 3.900327 4.377267 2.496859 2.850964 1.456907 0.000000 5.290718 3.799236 4.412684 3.493373 4.231683 4.390118 3.713691 3.843913 2.590300 2.466518 1.432609 2.856905 2.455553 0.000000 5.962425 4.766632 5.005254 4.681708 3.769492 5.226089 4.830694 4.373654 3.864792 2.858286 2.454932 2.496519 1.435317 1.393219 0.000000 6.711476 6.335382 5.704516 6.468569 2.849472 6.271895 6.438701 5.036477 5.795154 3.775266 4.269609 2.459357 1.419706 3.771496 2.510713 0.000000 5.844960 6.479010 4.891313 6.647468 1.360594 5.639693 6.392763 4.249461 6.162590 3.671815 4.826740 2.360622 2.819449 5.056569 4.252318 2.459405 0.000000 6.834231 6.974725 5.850009 7.161072 2.469691 6.551682 7.026424 5.204998 6.580381 4.253555 5.102209 2.811780 2.457934 4.912388 3.790884 1.409521 1.458973 0.000000 6.473460 7.543310 5.626007 7.744457 2.432738 6.444541 7.423600 5.088111 7.356516 4.856142 6.125191 3.697955 4.286165 6.483955 5.718799 3.796351 1.466750 2.521537 0.000000 8.153929 8.353880 7.197227 8.583066 3.770976 7.954119 8.462616 6.599293 8.020332 5.700122 6.531506 4.258494 3.799511 6.239109 5.014301 2.504210 2.512482 1.448365 2.886228 0.000000 7.851962 8.816555 7.008827 9.054911 3.737055 7.858308 8.779150 6.499081 8.645824 6.143790 7.332820 4.867392 5.140951 7.505927 6.557313 4.287892 2.506871 2.878712 1.438573 2.468768 0.000000 8.579828 9.148313 7.674253 9.398696 4.238128 8.499995 9.211432 7.125287 8.908065 6.471059 7.477700 5.066534 4.917367 7.370712 6.231692 3.756216 2.877681 2.459661 2.500721 1.379024 1.451681 0.000000 6.033497 7.570766 5.325351 7.752780 2.861809 6.124027 7.333104 4.875978 7.478003 5.077877 6.457325 4.237326 5.176655 7.092152 6.560663 4.979581 2.520757 3.835508 1.423521 4.309196 2.470039 3.797095 0.000000 8.677959 9.918529 7.920660 10.170732 4.903579 8.793528 9.850996 7.481084 9.826495 7.327189 8.585968 6.139693 6.534146 8.859079 7.959196 5.714480 3.808680 4.305297 2.471078 3.767977 1.426599 2.505130 2.831194 0.000000 7.077586 8.822801 6.478762 9.024646 4.265116 7.285242 8.582639 6.122148 8.808022 6.450553 7.840017 5.640729 6.544553 8.495532 7.943428 6.229856 3.804607 4.976903 2.455676 5.144128 2.842630 4.294270 1.403550 2.447652 0.000000 8.347234 9.925641 7.698692 10.161290 5.116537 8.550882 9.769423 7.326873 9.901407 7.460490 8.808478 6.462405 7.130668 9.293600 8.563499 6.540956 4.311495 5.168226 2.844870 4.927610 2.459095 3.789551 2.451325 1.402906 1.423764 0.000000 2.074980 3.368718 2.338522 3.060923 4.992305 1.104175 2.195346 2.144660 3.090045 3.407209 3.764763 4.677886 5.901574 5.192188 6.088097 7.125891 6.341460 7.342406 7.028907 8.730837 8.464270 9.202110 6.550497 9.310638 7.615815 8.945908 0.000000 2.958353 2.059110 3.985051 2.756016 6.139242 2.206850 1.100005 3.501035 2.192383 3.938050 3.460605 5.343409 6.146895 4.600633 5.811119 7.522712 7.459054 8.120671 8.445661 9.558457 9.821034 10.292654 8.266822 10.854812 9.468566 10.703320 2.383814 0.000000 2.487514 4.031568 2.138638 4.228930 2.479702 2.176840 3.479867 1.100526 3.897305 2.169777 3.420212 2.698673 4.141112 4.626111 4.906816 5.049653 3.764008 4.929657 4.355630 6.233272 5.789437 6.575259 3.957840 6.656236 5.144939 6.394259 2.688373 4.337083 0.000000 4.601127 2.738927 4.264103 2.049751 5.831685 3.528618 2.181390 3.920302 1.102936 3.423708 2.179961 4.638797 4.899875 2.701398 4.087009 6.306774 6.996075 7.248871 8.262649 8.661974 9.500129 9.646566 8.476835 10.731370 9.826685 10.879535 4.012460 2.493712 4.960544 0.000000 5.949842 4.080755 5.161802 3.652377 5.326638 5.009489 4.036923 4.699470 2.793935 3.447261 2.184041 3.952318 3.453148 1.095739 2.165767 4.671051 6.133738 5.899963 7.569683 7.170659 8.561697 8.356428 8.186289 9.927895 9.589539 10.385066 5.743989 4.739603 5.569668 2.459670 0.000000 6.996923 5.613185 6.059630 5.553873 4.661364 6.288218 5.783042 5.469971 4.754653 3.954672 3.452763 3.486459 2.188213 2.166683 1.096407 2.752707 4.915743 4.154526 6.365211 5.160906 7.022726 6.478631 7.346727 8.447170 8.697556 9.187700 7.153436 6.716498 5.986132 4.792284 2.505843 0.000000 7.653975 7.011411 6.659155 7.146565 3.946472 7.193382 7.198822 6.021937 6.444208 4.671605 4.930435 3.462180 2.181633 4.142708 2.758195 1.097024 3.461961 2.173416 4.689712 2.742521 4.938563 4.114326 5.958220 6.345263 7.145014 7.312261 8.068013 8.261714 6.106845 6.809518 4.863913 2.544991 0.000000 1.000602 1.951635 4.288519 4.672419 4.928035 1.983641 2.349482 3.022401 3.721799 3.603561 3.945518 4.565157 5.576892 5.073942 5.771553 6.684275 6.106825 6.937924 6.850757 8.254132 8.174862 8.778184 6.566860 9.073853 7.656429 8.852346 2.782350 2.835605 3.154842 4.358736 5.644054 6.738567 7.545101 0.000000 3.032095 0.994776 4.525547 3.947904 4.691532 2.840428 2.034658 3.301148 2.530547 2.821288 2.428876 3.739716 4.195963 3.090783 3.904471 5.435955 5.774794 6.137895 6.922457 7.496404 8.130672 8.354161 7.110063 9.295970 8.408448 9.421516 3.857197 2.867288 3.880210 2.798427 3.487031 4.727520 6.070192 2.381128 0.000000 4.348261 5.289155 0.990628 3.444823 3.222169 3.294971 4.222813 2.052226 3.894164 2.662870 3.526314 3.197614 4.379676 4.605954 4.955184 5.305166 4.353517 5.322755 5.014629 6.596210 6.343639 7.012239 4.761307 7.236139 5.898136 7.051574 3.285839 4.932581 2.370197 4.937674 5.437027 5.967951 6.268579 5.028340 5.150356 0.000000 4.184853 4.103839 1.808775 1.009358 4.799883 2.727796 2.739688 2.518650 2.025698 2.825574 2.613300 4.065840 4.905086 3.777010 4.766157 6.201750 6.062514 6.720570 7.049189 8.126042 8.383224 8.832686 6.959738 9.431642 8.188170 9.350521 2.634396 3.153367 3.541045 2.889733 4.183270 5.721779 6.980989 4.588544 4.213291 2.485697 0.000000 8.946673 8.880212 7.980890 9.113005 4.655890 8.702582 9.058894 7.382528 8.507709 6.333807 6.987418 4.909348 4.148798 6.477009 5.148707 2.735108 3.496626 2.193896 3.982499 1.096326 3.467154 2.155292 5.405516 4.658339 6.214587 5.904215 9.519488 10.155227 7.118410 9.041647 7.305321 5.059565 2.515162 8.966020 7.970644 7.399195 8.742957 0.000000 9.641500 10.198727 8.749202 10.468295 5.334166 9.591787 10.296315 8.220541 9.978354 7.556138 8.532249 6.142673 5.901503 8.354419 7.159339 4.652339 3.973846 3.457579 3.480801 2.151978 2.194681 1.096327 4.661989 2.717751 4.913510 4.116031 10.292493 11.380091 7.656162 10.693709 9.308749 7.301810 4.828798 9.826145 9.387432 8.062876 9.906074 2.491777 0.000000 5.056836 6.748175 4.394122 6.891873 2.500538 5.129061 6.417462 3.941618 6.657207 4.375600 5.780795 3.803500 4.973868 6.591498 6.263454 5.083513 2.718639 4.167297 2.165595 4.938784 3.451101 4.663442 1.093596 3.924625 2.181725 3.451440 5.497178 7.304092 2.970987 7.692911 7.669920 7.159068 6.140208 5.668609 6.384889 3.929631 6.079367 6.018109 5.609062 0.000000 9.728954 10.887189 8.963335 11.157762 5.870779 9.850205 10.865610 8.527334 10.796142 8.292317 9.506686 7.043414 7.287508 9.676941 8.686610 6.321018 4.684417 4.928002 3.461179 4.095599 2.180446 2.720988 3.927546 1.096362 3.444724 2.172882 10.388901 11.885069 7.725671 11.669655 10.724573 9.073059 6.808349 10.089058 10.225073 8.255631 10.436721 4.800832 2.472130 5.020939 0.000000 7.072053 9.070652 6.604566 9.255439 4.916845 7.356893 8.760850 6.327189 9.115245 6.890799 8.296441 6.270476 7.315820 9.092614 8.673425 7.143976 4.687511 5.954940 3.447245 6.215718 3.937774 5.389414 2.169176 3.436988 1.095162 2.185458 7.559481 9.562963 5.303432 10.169570 10.176437 9.496214 8.104279 7.735204 8.766854 6.089533 8.379905 7.293507 5.990749 2.518624 4.346566 0.000000 9.197961 10.899186 8.610916 11.142466 6.186801 9.461200 10.733563 8.284836 10.917903 8.502068 9.863729 7.541485 8.226025 10.379526 9.658819 7.618763 5.406866 6.235737 3.940221 5.897531 3.451844 4.673282 3.440638 2.170496 2.186625 1.095374 9.799994 11.637410 7.319895 11.912415 11.472017 10.278484 8.363103 9.731684 10.428700 7.965074 10.305536 6.822675 4.813798 4.355852 2.505733 2.513876 0.000000 0.4030891 0.1253302 0.1051567 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= 285 285 286 286 286 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 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 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 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 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 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 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= 18145 NPrTT= 94125 LenC2= 15383 LenP2D= 48541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.66D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 286 286 286 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1164.25539887509 -1164.37568921607 -0.120290340985 -1164.55170909971 -0.176019883640 -1164.58389849657 -0.032189396860 -1164.59556580732 -0.011667310746 -1164.60079226012 -0.005226452804 -1164.60110110396 -0.000308843837 -1164.60112735796 -0.000026253997 -1164.60113213582 -0.000004777863 -1164.60143738740 -0.000305251578 -1164.60147134559 -0.000033958194 -1164.60146962773 0.000001717864 -1164.60147170172 -0.000002073992 -1164.60147172816 -0.000000026441 -1164.60147172890 -0.000000000735 -1164.60147172939 -0.000000000492 -1164.60147172949 -0.000000000098 -1164.60147172952 -0.000000000037 -1164.60147173 18 1.160029786808e+03 -7.228501296565e+03 2.648151719779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. 2.06406869e+00 1.64437318e+00 -3.20325578e-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 8 8 8 8 7 6 6 6 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 0.004044452 -0.022091952 -0.023421239 -0.002074505 0.004754152 -0.032753118 -0.003546306 -0.002377515 0.032042780 -0.003557517 -0.006103764 0.036881166 -0.009399273 -0.007255358 0.002291089 0.001541289 -0.008017435 0.011342422 -0.015285892 0.000310781 0.011559271 0.000838670 -0.004418651 -0.008321753 -0.006051882 -0.002881964 -0.014429831 0.021902672 -0.011192766 -0.009509397 -0.021332119 0.014243996 -0.006750951 0.000500228 -0.012238383 0.002559849 -0.001946003 0.012533687 -0.001910006 -0.013457796 -0.005443203 0.002896919 0.016722819 0.008675593 -0.002138506 -0.010776613 0.006863599 -0.000586980 0.005376434 -0.002697703 0.000330933 0.017758967 -0.002902567 -0.000866808 -0.015010602 0.002832056 0.000311243 -0.020928704 0.013395628 -0.001163526 0.008307841 0.013201087 -0.002591729 0.017161804 -0.017397947 0.002052367 -0.012792805 -0.001690253 0.001072894 0.005455933 0.004699259 -0.001072344 0.000482338 -0.010276288 0.001682416 0.009391633 -0.008226783 0.000962938 0.004511148 0.012437509 -0.002813840 0.008340529 0.003992611 0.004947491 -0.008937216 0.007703736 -0.000575560 0.008398787 -0.004405880 -0.004066925 -0.002542569 0.001563600 -0.000452035 0.000088895 0.004062592 -0.000786373 0.001041510 0.003473344 -0.000491063 -0.003602508 0.002162357 0.003837793 0.003832352 0.005540033 -0.000020079 0.005646681 0.001917961 0.003685375 -0.000881450 0.000481191 -0.002184937 0.001562978 0.004056848 -0.000723847 0.003094502 0.002126931 -0.000539634 -0.000689192 0.002017697 -0.000398169 0.004184030 0.002356036 -0.000638822 -0.000741118 -0.003777599 0.000609471 0.003367577 -0.002006274 0.000141054 0.036881166 0.009431970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.61807059324 -1164.61809653448 -0.000025941243 -1164.61809458536 0.000001949122 -1164.61809733844 -0.000002753077 -1164.61809733800 0.000000000439 -1164.61809739446 -0.000000056461 -1164.61809739651 -0.000000002044 -1164.61809739679 -0.000000000282 -1164.61809739675 0.000000000033 -1164.61809740 9 1.159023521000e+03 -7.196992709212e+03 2.632953972814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. (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 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57.407625 57.405903 57.403279 57.406869 57.403275 57.406230 57.402647 57.404054 57.382281 57.398329 57.396295 57.398306 57.392303 57.379573 57.396802 80.067498 105.849367 105.846511 105.847349 105.845532 1.159023521000D+03 PT6178.300S Fri Oct 6 06:44:32 2017 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 O O O N C C C 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 -0.443984 -0.433552 -0.459553 -0.424985 -0.017153 -0.144244 -0.230534 -0.323216 -0.308188 0.287115 0.273530 -0.280568 0.484262 -0.465089 -0.459568 -0.484177 -0.239942 0.472938 0.248663 -0.448595 0.419905 -0.467153 -0.389743 -0.436583 -0.241251 -0.241249 0.264225 0.270603 0.286276 0.251016 0.252490 0.244100 0.261033 0.353732 0.354089 0.362759 0.370086 0.239324 0.242015 0.279785 0.246479 0.239329 0.235572 0.00000 -9.96534 -9.96453 -9.96298 -9.96152 -9.96043 -9.95238 -9.94386 -9.94266 -9.93989 -9.93644 -9.93396 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85945 0.94491 0.91245 1.29133 1.18090 0.96703 0.51664 0.43988 0.20958 1.13238 0.85943 0.94589 0.91827 1.20825 1.18234 1.03858 0.42190 0.40569 0.34135 1.13236 0.85947 0.94202 0.92414 1.12460 1.32545 0.98105 0.36679 0.53990 0.28523 1.13235 0.85944 0.94479 0.91703 1.18656 1.26273 0.98645 0.40520 0.46089 0.28215 1.15968 0.83030 0.87685 0.76742 0.92956 1.14846 0.86245 -0.12399 0.28989 0.28767 1.17442 0.81402 0.73813 0.57231 0.86375 0.86678 0.82234 0.03263 0.13512 0.09338 1.17450 0.81396 0.74522 0.58288 0.94934 0.89173 0.69094 0.23624 0.07971 0.06576 1.17444 0.81385 0.73581 0.67393 0.96209 0.91193 0.67565 0.25092 0.12470 0.01187 1.17440 0.81391 0.73128 0.65844 0.91721 0.90484 0.74132 0.16140 0.15212 0.05004 1.17434 0.81364 0.74904 0.43093 0.91846 0.90447 0.77707 -0.19247 -0.11518 0.22847 1.17438 0.81375 0.75107 0.45607 0.91282 0.91704 0.76047 -0.15810 -0.13275 0.23121 1.17434 0.81364 0.75674 0.47806 0.90159 0.89898 0.78522 0.04963 0.20293 0.22838 1.17433 0.81382 0.75569 0.40872 0.93033 0.90891 0.77930 -0.16054 -0.28814 0.19560 1.17438 0.81398 0.75041 0.58134 0.94235 0.91551 0.75812 0.17965 0.11938 0.23903 1.17437 0.81399 0.75073 0.58691 0.91737 0.93525 0.76193 0.10358 0.16915 0.23914 1.17436 0.81383 0.74908 0.62210 0.92696 0.94042 0.74569 0.05674 0.21352 0.23758 1.17436 0.81365 0.76100 0.45494 0.89051 0.91362 0.77109 0.03342 0.18296 0.22292 1.17434 0.81385 0.75655 0.40877 0.93009 0.90824 0.77618 -0.15409 -0.27576 0.19367 1.17433 0.81371 0.75111 0.48396 0.90750 0.91926 0.78512 -0.22093 -0.06848 0.20703 1.17436 0.81401 0.74893 0.57109 0.90978 0.93818 0.77302 0.09044 0.18210 0.24688 1.17435 0.81380 0.75496 0.46111 0.92249 0.91258 0.77274 -0.32063 -0.10740 0.19406 1.17438 0.81394 0.75131 0.58111 0.94848 0.90766 0.75402 0.20500 0.09794 0.23923 1.17438 0.81395 0.75463 0.55695 0.96061 0.90855 0.74257 0.16680 0.08682 0.22160 1.17437 0.81398 0.75160 0.56250 0.92982 0.92041 0.76391 0.15257 0.11341 0.24708 1.17441 0.81411 0.75440 0.53810 0.91083 0.93878 0.75439 -0.04850 0.16062 0.24168 1.17442 0.81412 0.75588 0.53955 0.93000 0.92169 0.74985 0.07689 0.04459 0.23157 0.51340 0.22500 0.51702 0.20714 0.50945 0.19470 0.51700 0.23128 0.51413 0.23583 0.51448 0.24290 0.51442 0.22822 0.47010 0.16599 0.48146 0.15998 0.48140 0.15075 0.45943 0.16977 0.51490 0.24788 0.51496 0.24476 0.51164 0.20843 0.51568 0.24182 0.51536 0.24894 0.51555 0.25168 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 O O O N C C C 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 -0.454516 -0.454076 -0.481011 -0.437600 -0.028298 -0.112869 -0.230289 -0.335198 -0.304960 0.311222 0.274050 -0.289482 0.482002 -0.474138 -0.452420 -0.480274 -0.218461 0.468169 0.247397 -0.448773 0.421952 -0.473074 -0.386864 -0.429645 -0.238827 -0.238555 0.261597 0.275839 0.295844 0.251715 0.250033 0.242620 0.257357 0.363912 0.358559 0.367853 0.370808 0.237228 0.240279 0.279930 0.242503 0.235695 0.232767 0.00000 2.11003801e+00 1.72048601e+00 -2.19652328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3632 4.3730 -0.5583 6.9425 -148.9863 -140.9702 -158.0463 -9.7226 4.8577 -9.0303 0.3480 8.3641 -8.7120 -9.7226 4.8577 -9.0303 258.7249 98.8222 0.1761 62.2385 29.4042 -36.7949 34.5289 10.2872 3.8082 4.4610 -9578.2250 -2668.8319 -688.9424 -135.5851 154.3589 -183.3714 -1.3150 87.5438 116.5152 -1948.9599 -2095.3780 -633.8502 -65.3647 5.4891 11.6291 0 -1164.6180974 9.031E-9 9.582E-5 0.2586995,6.2184879,-6.4771875,-7.2284964,3.6115966,-6.7137906 C01[X(C21H17N1O4)] 2.110038 1.720486 -0.2196523 @ -0.000107971 0.000179196 -0.000150315 0.000077132 -0.000108813 0.000294342 0.000015814 -0.000011350 -0.000138652 0.000102186 -0.000055052 0.000078129 0.000044837 -0.000081308 0.000024564 -0.000026809 -0.000262563 -0.000142359 -0.000138538 0.000021568 -0.000618005 0.000191263 -0.000028431 0.000361528 -0.000124463 0.000079918 0.000173517 -0.000008154 -0.000022478 -0.000089277 0.000035331 -0.000019155 -0.000086803 0.000010246 0.000146276 -0.000006524 -0.000024576 -0.000178959 0.000033182 -0.000014054 0.000116083 -0.000004588 -0.000031646 0.000082982 0.000004416 0.000058916 0.000066630 -0.000014944 -0.000115325 -0.000043454 0.000027126 0.000048675 0.000007436 0.000002375 0.000062875 0.000028732 -0.000009416 0.000029643 0.000008551 -0.000002368 -0.000022672 -0.000046313 0.000010497 0.000018863 0.000042074 -0.000004667 -0.000133775 0.000016410 -0.000000792 0.000029816 0.000094454 -0.000022319 0.000033572 -0.000053428 0.000003610 0.000032138 -0.000070966 0.000009241 -0.000012939 0.000087867 -0.000005743 0.000038704 0.000029755 0.000083657 -0.000061821 0.000028884 -0.000042876 0.000028091 -0.000042275 -0.000015549 -0.000039343 -0.000030653 0.000005975 0.000040688 0.000021791 0.000004741 -0.000027422 0.000026612 0.000007529 0.000041168 -0.000049451 0.000063224 -0.000027494 -0.000048036 0.000002080 0.000022453 0.000021409 0.000040716 -0.000094848 0.000071193 0.000122272 -0.000036262 0.000038482 0.000006017 0.000037238 -0.000026916 0.000009989 0.000006980 0.000005759 -0.000005844 0.000025893 0.000010301 -0.000002014 0.000000360 -0.000030877 -0.000002552 0.000015228 -0.000021882 -0.000003118 330.22899999999976 AuxInfo=1/0/N:26,25,24,23,22,20,15,14,16,21,18,13,19,11,10,17,12,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s9s10;s5s10;s12;s11;s13s14;s13;s5;s16s17;s17;s18;s19;s20s21;s19;s21;s23;s24s25;s6;s7;s8;s9;s14;s15;s16;s1;s2;s3;s4;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000180236 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:26,25,24,23,22,20,15,14,16,21,18,13,19,11,10,17,12,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s9s10;s5s10;s12;s11;s13s14;s13;s5;s16s17;s17;s18;s19;s20s21;s19;s21;s23;s24s25;s6;s7;s8;s9;s14;s15;s16;s1;s2;s3;s4;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29911.inp" -scrdir="/scratch/" chk=000180236-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 000180236 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000856 0.000133 0.054891 0.014987 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.050328e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2240.3971559690 294 692 294 91 91 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 0 330.22899999999976 AuxInfo=1/0/N:26,25,24,23,22,20,15,14,16,21,18,13,19,11,10,17,12,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s9s10;s5s10;s12;s11;s13s14;s13;s5;s16s17;s17;s18;s19;s20s21;s19;s21;s23;s24s25;s6;s7;s8;s9;s14;s15;s16;s1;s2;s3;s4;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640358 0.000000 3.610504 4.522483 0.000000 4.462394 3.789896 2.761249 0.000000 4.611086 5.303874 3.622263 5.399295 0.000000 1.459933 2.491949 2.425470 3.038257 4.295534 0.000000 2.477141 1.489152 3.350056 2.487059 5.090110 1.566148 0.000000 2.474057 3.407853 1.510817 3.141568 2.889692 1.555162 2.612355 0.000000 3.784725 2.493076 3.193580 1.469380 4.928070 2.577080 1.549128 2.836236 0.000000 3.440340 3.324972 2.450415 3.168790 2.424658 2.592508 2.877780 1.517210 2.506195 0.000000 4.013870 2.928893 3.145520 2.488322 3.708333 2.989558 2.493919 2.516210 1.526809 1.407078 0.000000 4.426253 4.444010 3.391868 4.468674 1.375673 3.864139 4.261093 2.577397 3.844762 1.441780 2.466983 0.000000 5.621838 5.059029 4.609265 5.101474 2.481401 5.038255 5.076056 3.900326 4.377266 2.496859 2.850963 1.456907 0.000000 5.290718 3.799237 4.412684 3.493373 4.231683 4.390119 3.713691 3.843914 2.590299 2.466518 1.432609 2.856905 2.455553 0.000000 5.962425 4.766632 5.005255 4.681707 3.769491 5.226089 4.830694 4.373654 3.864791 2.858286 2.454932 2.496519 1.435317 1.393219 0.000000 6.711476 6.335383 5.704516 6.468569 2.849472 6.271896 6.438701 5.036477 5.795154 3.775266 4.269609 2.459357 1.419706 3.771496 2.510713 0.000000 5.844960 6.479010 4.891313 6.647468 1.360594 5.639693 6.392763 4.249460 6.162590 3.671814 4.826740 2.360622 2.819449 5.056569 4.252318 2.459405 0.000000 6.834231 6.974726 5.850008 7.161071 2.469691 6.551682 7.026423 5.204997 6.580380 4.253555 5.102208 2.811780 2.457934 4.912388 3.790884 1.409521 1.458972 0.000000 6.473460 7.543310 5.626006 7.744457 2.432738 6.444541 7.423599 5.088110 7.356515 4.856141 6.125191 3.697955 4.286164 6.483955 5.718798 3.796351 1.466750 2.521536 0.000000 8.153930 8.353881 7.197227 8.583066 3.770977 7.954119 8.462616 6.599293 8.020332 5.700122 6.531506 4.258494 3.799511 6.239109 5.014301 2.504210 2.512483 1.448366 2.886228 0.000000 7.851962 8.816556 7.008826 9.054910 3.737055 7.858308 8.779150 6.499080 8.645823 6.143790 7.332819 4.867392 5.140951 7.505927 6.557313 4.287892 2.506871 2.878712 1.438573 2.468768 0.000000 8.579828 9.148313 7.674252 9.398695 4.238128 8.499994 9.211431 7.125286 8.908064 6.471058 7.477699 5.066534 4.917367 7.370712 6.231692 3.756216 2.877680 2.459660 2.500721 1.379023 1.451681 0.000000 6.033497 7.570767 5.325350 7.752780 2.861809 6.124027 7.333104 4.875978 7.478003 5.077877 6.457325 4.237327 5.176656 7.092153 6.560664 4.979581 2.520758 3.835508 1.423522 4.309196 2.470040 3.797095 0.000000 8.677959 9.918529 7.920660 10.170731 4.903580 8.793528 9.850996 7.481084 9.826495 7.327189 8.585967 6.139693 6.534146 8.859080 7.959196 5.714481 3.808681 4.305297 2.471078 3.767978 1.426600 2.505131 2.831194 0.000000 7.077586 8.822801 6.478762 9.024646 4.265117 7.285242 8.582639 6.122148 8.808022 6.450553 7.840016 5.640729 6.544554 8.495532 7.943428 6.229856 3.804608 4.976903 2.455676 5.144128 2.842630 4.294270 1.403550 2.447651 0.000000 8.347234 9.925641 7.698691 10.161289 5.116537 8.550882 9.769422 7.326873 9.901406 7.460489 8.808477 6.462406 7.130668 9.293601 8.563499 6.540956 4.311495 5.168226 2.844870 4.927610 2.459095 3.789551 2.451325 1.402906 1.423764 0.000000 2.074979 3.368718 2.338522 3.060924 4.992305 1.104176 2.195347 2.144661 3.090046 3.407210 3.764763 4.677886 5.901574 5.192188 6.088097 7.125891 6.341460 7.342406 7.028906 8.730837 8.464270 9.202110 6.550497 9.310638 7.615815 8.945907 0.000000 2.958353 2.059109 3.985051 2.756017 6.139241 2.206850 1.100006 3.501036 2.192383 3.938051 3.460605 5.343409 6.146895 4.600633 5.811119 7.522712 7.459054 8.120671 8.445661 9.558457 9.821034 10.292654 8.266822 10.854812 9.468566 10.703320 2.383815 0.000000 2.487514 4.031569 2.138637 4.228930 2.479702 2.176840 3.479867 1.100526 3.897305 2.169777 3.420212 2.698674 4.141112 4.626111 4.906817 5.049654 3.764008 4.929657 4.355631 6.233273 5.789437 6.575259 3.957840 6.656236 5.144939 6.394259 2.688372 4.337084 0.000000 4.601127 2.738926 4.264103 2.049751 5.831685 3.528618 2.181390 3.920302 1.102936 3.423709 2.179962 4.638797 4.899875 2.701398 4.087009 6.306774 6.996075 7.248870 8.262649 8.661975 9.500129 9.646566 8.476835 10.731370 9.826685 10.879535 4.012460 2.493712 4.960544 0.000000 5.949842 4.080755 5.161803 3.652377 5.326637 5.009490 4.036924 4.699470 2.793935 3.447262 2.184042 3.952318 3.453148 1.095738 2.165766 4.671050 6.133737 5.899962 7.569683 7.170659 8.561697 8.356427 8.186289 9.927895 9.589539 10.385066 5.743990 4.739603 5.569669 2.459670 0.000000 6.996923 5.613185 6.059630 5.553873 4.661363 6.288219 5.783042 5.469971 4.754652 3.954672 3.452764 3.486459 2.188213 2.166684 1.096407 2.752706 4.915743 4.154525 6.365211 5.160906 7.022725 6.478630 7.346727 8.447170 8.697556 9.187700 7.153436 6.716498 5.986132 4.792284 2.505843 0.000000 7.653975 7.011412 6.659155 7.146564 3.946472 7.193382 7.198822 6.021936 6.444208 4.671605 4.930435 3.462180 2.181633 4.142709 2.758196 1.097024 3.461960 2.173416 4.689712 2.742521 4.938562 4.114325 5.958220 6.345263 7.145013 7.312260 8.068013 8.261715 6.106845 6.809519 4.863913 2.544991 0.000000 1.000602 1.951636 4.288519 4.672419 4.928035 1.983641 2.349482 3.022401 3.721799 3.603561 3.945518 4.565157 5.576892 5.073943 5.771553 6.684275 6.106825 6.937923 6.850757 8.254133 8.174862 8.778184 6.566861 9.073853 7.656429 8.852346 2.782350 2.835605 3.154842 4.358736 5.644054 6.738568 7.545101 0.000000 3.032095 0.994776 4.525547 3.947904 4.691532 2.840428 2.034658 3.301148 2.530546 2.821289 2.428876 3.739716 4.195963 3.090783 3.904471 5.435955 5.774794 6.137895 6.922457 7.496405 8.130672 8.354161 7.110064 9.295971 8.408449 9.421516 3.857197 2.867288 3.880211 2.798427 3.487031 4.727520 6.070192 2.381128 0.000000 4.348260 5.289155 0.990628 3.444823 3.222169 3.294971 4.222813 2.052226 3.894164 2.662870 3.526313 3.197614 4.379674 4.605954 4.955183 5.305166 4.353516 5.322754 5.014628 6.596210 6.343639 7.012238 4.761307 7.236139 5.898136 7.051573 3.285839 4.932581 2.370196 4.937673 5.437027 5.967950 6.268578 5.028340 5.150356 0.000000 4.184852 4.103839 1.808775 1.009359 4.799883 2.727796 2.739688 2.518651 2.025699 2.825574 2.613300 4.065839 4.905085 3.777010 4.766157 6.201750 6.062514 6.720569 7.049189 8.126042 8.383223 8.832685 6.959738 9.431642 8.188169 9.350521 2.634396 3.153367 3.541045 2.889732 4.183271 5.721779 6.980989 4.588544 4.213291 2.485697 0.000000 8.946673 8.880212 7.980889 9.113004 4.655889 8.702581 9.058893 7.382527 8.507708 6.333807 6.987418 4.909347 4.148799 6.477009 5.148706 2.735108 3.496626 2.193896 3.982499 1.096325 3.467154 2.155292 5.405516 4.658339 6.214587 5.904215 9.519487 10.155227 7.118410 9.041647 7.305321 5.059565 2.515162 8.966020 7.970644 7.399194 8.742957 0.000000 9.641500 10.198727 8.749201 10.468294 5.334166 9.591786 10.296315 8.220540 9.978354 7.556138 8.532248 6.142673 5.901503 8.354419 7.159339 4.652338 3.973846 3.457579 3.480801 2.151978 2.194680 1.096327 4.661989 2.717751 4.913510 4.116031 10.292493 11.380091 7.656163 10.693708 9.308749 7.301809 4.828797 9.826145 9.387432 8.062875 9.906074 2.491777 0.000000 5.056836 6.748176 4.394121 6.891873 2.500539 5.129061 6.417462 3.941618 6.657207 4.375600 5.780795 3.803500 4.973868 6.591499 6.263454 5.083513 2.718639 4.167296 2.165595 4.938784 3.451101 4.663442 1.093596 3.924625 2.181724 3.451439 5.497178 7.304092 2.970987 7.692911 7.669920 7.159067 6.140208 5.668610 6.384889 3.929631 6.079366 6.018108 5.609062 0.000000 9.728955 10.887189 8.963335 11.157762 5.870780 9.850205 10.865610 8.527333 10.796142 8.292317 9.506686 7.043414 7.287508 9.676942 8.686610 6.321018 4.684417 4.928002 3.461180 4.095599 2.180446 2.720989 3.927547 1.096362 3.444725 2.172882 10.388901 11.885069 7.725671 11.669655 10.724573 9.073059 6.808349 10.089058 10.225073 8.255631 10.436721 4.800832 2.472130 5.020939 0.000000 7.072053 9.070652 6.604565 9.255439 4.916846 7.356893 8.760850 6.327189 9.115246 6.890799 8.296441 6.270477 7.315820 9.092615 8.673425 7.143976 4.687511 5.954939 3.447246 6.215719 3.937774 5.389415 2.169176 3.436987 1.095162 2.185457 7.559482 9.562964 5.303432 10.169570 10.176437 9.496214 8.104279 7.735204 8.766855 6.089533 8.379905 7.293507 5.990749 2.518624 4.346566 0.000000 9.197961 10.899187 8.610916 11.142466 6.186802 9.461200 10.733563 8.284836 10.917903 8.502068 9.863729 7.541485 8.226025 10.379526 9.658819 7.618764 5.406867 6.235737 3.940221 5.897532 3.451844 4.673283 3.440638 2.170496 2.186625 1.095374 9.799993 11.637410 7.319895 11.912415 11.472017 10.278484 8.363103 9.731684 10.428701 7.965073 10.305535 6.822675 4.813799 4.355852 2.505734 2.513876 0.000000 C21H17NO4 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 0 330.22899999999976 AuxInfo=1/0/N:26,25,24,23,22,20,15,14,16,21,18,13,19,11,10,17,12,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s9s10;s5s10;s12;s11;s13s14;s13;s5;s16s17;s17;s18;s19;s20s21;s19;s21;s23;s24s25;s6;s7;s8;s9;s14;s15;s16;s1;s2;s3;s4;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4030891 0.1253303 0.1051567 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= 18145 NPrTT= 94125 LenC2= 15383 LenP2D= 48541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.66D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 286 286 286 286 286 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1164.29844481999 -1164.40206370960 -0.103618889616 -1164.53976919269 -0.137705483087 -1162.07188382732 2.467885365366 -1164.45451139941 -2.382627572083 -1164.59902559186 -0.144514192456 -1164.61666104321 -0.017635451347 -1164.61760766106 -0.000946617849 -1164.61797109329 -0.000363432236 -1164.61801531877 -0.000044225473 -1164.61813152448 -0.000116205713 -1164.61815739469 -0.000025870210 -1164.61814885360 0.000008541094 -1164.61815932494 -0.000010471345 -1164.61815960828 -0.000000283336 -1164.61815961414 -0.000000005866 -1164.61815961456 -0.000000000421 -1164.61815961468 -0.000000000118 -1164.61815961464 0.000000000046 -1164.61815961 19 1.159023209006e+03 -7.196992083834e+03 2.632953559244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 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= 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= 402652456 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= 740000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.39D+03 1.67D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.38D+02 2.51D+00. 129 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.88D+00 1.06D-01. 129 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 8.20D-04 1.44D-03. 104 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 2.02D-07 3.53D-05. 12 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.49D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 7.74D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 634 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.259 -40.974 281.699 -9.142 -11.390 128.124 852.808 -113.108 635.545 -30.104 -39.588 221.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8627.500S Fri Oct 6 07:20:50 2017 -18.78546 -18.78199 -18.74663 -18.74558 -14.01358 -9.96535 -9.96454 -9.96298 -9.96152 -9.96043 -9.95238 -9.94387 -9.94267 -9.93990 -9.93646 -9.93398 -9.93393 -9.93304 -9.93043 -9.93041 -9.92741 -9.92687 -9.92148 -9.92047 -9.91887 -9.91505 -0.95725 -0.94459 -0.91611 -0.91083 -0.88780 -0.81018 -0.79544 -0.77359 -0.74863 -0.72087 -0.71853 -0.68888 -0.68719 -0.66798 -0.65840 -0.61434 -0.60098 -0.58258 -0.57250 -0.56621 -0.54915 -0.53343 -0.51269 -0.49732 -0.48525 -0.47999 -0.46851 -0.46018 -0.44924 -0.44563 -0.43723 -0.42857 -0.42378 -0.40690 -0.40476 -0.39976 -0.39412 -0.39096 -0.38541 -0.38165 -0.37724 -0.36894 -0.36758 -0.35890 -0.35521 -0.34410 -0.33757 -0.32404 -0.31760 -0.31605 -0.31124 -0.30994 -0.30364 -0.28922 -0.27304 -0.26844 -0.26358 -0.25196 -0.24625 -0.24098 -0.22293 -0.22172 -0.21348 -0.21073 -0.20512 -0.11912 -0.08595 -0.06197 -0.05124 -0.03067 -0.00694 0.01533 0.03354 0.04340 0.07395 0.07757 0.08534 0.09028 0.09264 0.09901 0.10878 0.11003 0.11429 0.11937 0.12035 0.12258 0.12967 0.13537 0.13688 0.14022 0.14477 0.15587 0.15858 0.16191 0.17526 0.17859 0.18275 0.19320 0.19793 0.20101 0.20714 0.21131 0.21328 0.22058 0.22654 0.23290 0.23664 0.24412 0.24629 0.25782 0.26094 0.26769 0.27352 0.27609 0.28186 0.28464 0.29037 0.29594 0.30106 0.30878 0.31191 0.31704 0.32332 0.33155 0.33793 0.34070 0.34116 0.34341 0.34646 0.35531 0.35788 0.35949 0.36211 0.36608 0.36811 0.36989 0.37661 0.38172 0.38466 0.38741 0.39108 0.40245 0.40505 0.40710 0.41468 0.42076 0.42770 0.43284 0.43775 0.44452 0.45050 0.45936 0.46954 0.47612 0.48356 0.48849 0.49237 0.50344 0.51229 0.51562 0.52326 0.53959 0.54903 0.55786 0.56492 0.57123 0.58068 0.59310 0.59703 0.61186 0.61997 0.62830 0.63802 0.64390 0.64626 0.65256 0.65988 0.67497 0.68165 0.69566 0.70614 0.71748 0.73288 0.74551 0.76674 0.77420 0.79618 0.80003 0.80708 0.83346 0.84004 0.85511 0.86205 0.86742 0.87996 0.89559 0.91461 0.92135 0.92944 0.94541 0.94741 0.95837 0.96583 0.97784 0.98654 0.99350 1.00139 1.00849 1.01063 1.02868 1.03348 1.05192 1.05551 1.06965 1.07916 1.08466 1.11055 1.12748 1.13127 1.14128 1.15522 1.17064 1.18014 1.19367 1.20025 1.22534 1.24119 1.27260 1.28407 1.30943 1.32689 1.34485 1.36736 1.41811 1.44098 1.46655 1.47163 1.52746 1.67859 1.72109 1.77433 1.82729 22.25112 22.38894 22.46221 22.49663 22.52064 22.56651 22.56977 22.57949 22.59723 22.61983 22.63461 22.65743 22.67560 22.68085 22.68892 22.73033 22.74367 22.75452 22.76542 22.78635 22.81447 31.56903 41.48658 41.51118 41.54201 41.56108 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 O O O N C C C 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 -0.454504 -0.454056 -0.480990 -0.437542 -0.028098 -0.112793 -0.230377 -0.335040 -0.305197 0.310762 0.274544 -0.289664 0.481938 -0.474192 -0.452405 -0.480262 -0.218696 0.468117 0.247521 -0.448740 0.421968 -0.473062 -0.386913 -0.429626 -0.238847 -0.238554 0.261583 0.275824 0.295878 0.251766 0.250059 0.242635 0.257362 0.363912 0.358597 0.367858 0.370820 0.237223 0.240273 0.279937 0.242509 0.235702 0.232767 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 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.090592 -0.095459 -0.113131 -0.066722 -0.028098 0.148790 0.045448 -0.039162 -0.053431 0.310762 0.274544 -0.289664 0.481938 -0.224133 -0.209770 -0.222899 -0.218696 0.468117 0.247521 -0.211517 0.421968 -0.232789 -0.106976 -0.187117 -0.003145 -0.005787 0.00000 2.13095342e+00 1.70883594e+00 -2.71125569e-02 4.28259299e+02 -4.09738609e+01 2.81698845e+02 -9.14173693e+00 -1.13902959e+01 1.28123980e+02 -0.0004 -0.0004 0.0006 1.7215 7.3004 11.9956 35.5829 41.7466 71.9925 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 35.3060 41.6458 71.9740 85.2108 86.9824 109.8008 162.3569 176.8636 186.2979 201.9859 222.4528 243.8022 267.1115 281.7274 308.1965 317.0156 329.2014 354.7809 367.0098 372.4057 391.1827 409.9108 421.7122 435.4992 438.7591 475.2952 490.4832 505.5150 521.6873 529.0374 555.7314 566.6288 580.6457 597.0732 618.5743 644.4016 648.7712 659.0329 695.9270 710.2433 719.3461 729.9588 744.4755 761.6654 766.3548 788.7418 811.9604 820.3642 831.8243 840.2414 843.7282 869.6567 900.9893 903.4439 931.6958 932.7481 961.7642 971.4936 974.7705 980.0928 988.0756 990.3789 1003.3349 1006.1883 1020.0406 1035.4830 1082.6732 1090.9887 1101.6331 1145.7609 1160.7966 1171.3423 1177.8305 1186.8903 1193.8544 1205.4281 1221.8277 1227.2747 1233.5548 1250.2550 1266.8745 1271.1998 1286.5083 1305.9397 1310.4248 1334.6314 1337.2660 1346.4651 1351.4307 1363.6490 1385.4578 1392.8721 1406.0459 1414.4966 1419.1335 1434.2853 1446.6316 1451.9266 1476.8354 1492.0774 1537.0490 1558.8279 1585.9678 1603.8099 1617.9793 1630.3357 3040.4016 3058.1051 3087.3713 3098.0413 3120.9378 3123.0969 3124.8255 3126.4010 3140.8013 3146.3792 3149.3292 3158.7042 3173.5321 3230.8903 3396.8771 3506.8582 3571.5118 6.1126 5.5256 6.4360 5.2678 6.3006 5.5890 5.2612 4.8280 5.9551 7.6262 5.8925 5.4843 5.8741 5.4591 4.6534 6.7157 4.1943 1.2973 1.3579 2.7214 5.1738 3.6692 3.9164 4.3876 4.7906 4.7856 4.7916 6.5096 4.5300 3.7925 5.4211 3.8264 4.6769 5.5915 1.1836 4.7473 6.3893 4.3975 5.7191 5.3926 3.0100 1.3289 3.8853 5.9701 1.2608 3.1619 5.1276 1.5648 2.3336 2.1301 3.3279 4.9008 1.6876 6.6007 1.6684 3.5849 3.6474 1.3909 1.6041 3.9147 1.4150 5.0300 3.2178 1.3533 4.2110 2.0995 2.3392 2.5709 2.1410 1.3854 1.0956 1.1618 1.4165 1.3480 1.3340 1.6207 1.8187 2.0826 1.9379 1.3016 1.8967 2.0401 1.3035 2.5073 1.3160 2.2687 2.6635 1.6487 1.2685 1.3412 3.6786 1.3422 4.5998 2.1059 5.3893 4.6498 1.1651 3.2828 3.1183 3.9397 6.9031 7.3749 5.9742 6.9566 6.6483 7.1056 1.0855 1.0866 1.0862 1.0888 1.0872 1.0903 1.0882 1.0868 1.0902 1.0982 1.0972 1.0953 1.0981 1.0688 1.0645 1.0649 1.0663 0.0045 0.0056 0.0196 0.0225 0.0281 0.0397 0.0817 0.0890 0.1218 0.1833 0.1718 0.1921 0.2469 0.2553 0.2604 0.3977 0.2678 0.0962 0.1078 0.2224 0.4665 0.3632 0.4104 0.4903 0.5434 0.6370 0.6792 0.9801 0.7264 0.6254 0.9864 0.7238 0.9290 1.1745 0.2668 1.1615 1.5845 1.1253 1.6319 1.6027 0.9177 0.4172 1.2688 2.0406 0.4363 1.1590 1.9917 0.6205 0.9513 0.8860 1.3958 2.1838 0.8072 3.1742 0.8533 1.8376 1.9878 0.7734 0.8980 2.2156 0.8140 2.9068 1.9086 0.8072 2.5815 1.3263 1.6155 1.8029 1.5309 1.0715 0.8698 0.9392 1.1578 1.1188 1.1202 1.3875 1.5997 1.8482 1.7374 1.1987 1.7936 1.9424 1.2711 2.5194 1.3315 2.3809 2.8063 1.7611 1.3649 1.4695 4.1602 1.5342 5.3578 2.4826 6.3948 5.6358 1.4366 4.0774 4.0071 5.1677 9.6088 10.5585 8.8536 10.5427 10.2543 11.1278 5.9123 5.9873 6.1003 6.1572 6.2393 6.2655 6.2603 6.2588 6.3366 6.4056 6.4119 6.4385 6.5160 6.5736 7.2370 7.7160 8.0139 0.0125 0.1935 3.4177 1.9442 0.5379 2.8339 6.4586 0.1653 1.4589 4.7055 2.0313 1.6085 2.4525 0.4178 11.3666 13.5642 13.3954 41.7857 51.5232 47.7805 7.6071 7.0533 0.9486 11.8388 1.4352 3.9594 3.4697 1.2813 0.6588 1.3381 2.2069 6.0050 12.0202 1.9502 105.5700 7.7230 9.8012 5.0567 4.3589 16.8790 30.9809 134.5108 13.1188 2.5961 38.5602 77.9615 1.0652 69.2358 0.3859 4.3834 4.6563 10.7701 2.4732 52.6171 22.8515 63.3569 9.0144 2.9325 1.8494 77.6202 0.0426 21.3220 20.9188 0.1870 50.6111 9.9731 43.0435 7.8700 5.8699 4.4270 29.3706 2.0562 24.5761 41.4713 7.7873 21.1790 27.5631 9.6327 9.6964 19.7817 2.2214 5.4107 19.0892 14.5513 9.4158 4.4892 0.6006 31.1780 29.2214 4.6634 16.5988 43.1851 24.6853 3.4198 24.8339 8.7546 128.0051 6.2738 19.4244 16.1839 18.7363 2.0207 8.7017 11.5858 1.6352 2.1210 12.4809 38.3248 4.2264 32.9751 0.0370 3.4408 9.4169 2.6345 8.9443 35.6195 24.6928 26.9862 21.5036 110.5354 48.2161 14.5030 10.9647 8 8 8 8 7 6 6 6 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 0.11 -0.12 0.16 0.19 -0.11 -0.08 -0.11 0.12 0.13 -0.13 0.08 -0.11 -0.01 0.01 0.05 0.03 -0.02 0.09 0.06 -0.03 -0.06 -0.01 0.03 0.12 -0.02 0.01 -0.11 0.00 0.02 0.05 -0.01 0.01 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