Gaussian 09 GINC-KIMIK2035 CBGUSER 000274361 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:15,16,12,17,18,11,10,14,7,19,6,9,8,13,5,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,16.1,17.1/rA:34OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;;s1s6s7;s2s6;s7s9;s6;s7s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18545.inp" -scrdir="/scratch/" chk=000274361.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274361 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 16 16 16 16 14 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 6 7 7 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 8 13 9 13 5 5 19 8 9 11 20 8 10 12 21 22 10 23 24 25 12 26 27 28 29 14 30 15 16 17 31 18 32 19 33 19 34 1.436 1.4322 1.4416 1.4359 1.2207 1.2206 1.4802 1.557 1.5573 1.5453 1.0954 1.5696 1.5492 1.5504 1.0948 1.0994 1.5542 1.1012 1.0976 1.1089 1.5542 1.1014 1.1008 1.0998 1.101 1.5186 1.1101 1.402 1.4019 1.3955 1.0906 1.3938 1.0991 1.4031 1.0954 1.4037 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 3 3 4 8 8 8 9 9 11 8 8 8 10 10 12 1 1 1 6 6 7 2 2 2 6 6 10 7 7 7 9 9 24 6 6 6 12 12 26 7 7 7 11 11 28 1 1 1 2 2 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17 1 2 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 13 4 19 19 9 11 20 11 20 20 10 12 21 12 21 21 6 7 22 7 22 22 6 10 23 10 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 2 14 30 14 30 30 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 118.2073 116.7894 124.6852 117.6452 117.6696 97.3482 102.2504 116.9039 110.0003 114.0486 114.4896 101.6864 100.4178 115.5515 108.0067 114.4123 115.0781 113.9538 111.2686 103.7205 94.5363 117.6289 116.0622 108.7231 109.0776 102.4858 104.3065 116.3441 115.7009 102.8796 112.8462 111.5004 112.4488 110.2542 106.9731 104.1938 111.096 111.6696 111.5386 111.8291 106.6199 103.4243 111.9733 111.424 112.0766 111.6101 106.4588 114.6007 105.1886 108.4542 107.4618 106.3155 115.0825 119.585 119.8581 120.5564 119.8265 120.5168 119.6562 120.1456 118.9011 120.9532 119.1508 120.9858 119.8634 118.9031 121.177 119.9199 119.2893 119.2934 121.4173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 8 13 13 13 9 9 9 3 3 4 4 9 9 9 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 9 9 9 20 20 20 10 10 10 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 2 2 2 6 6 6 23 23 23 6 6 6 26 26 26 27 27 27 1 1 2 2 30 30 13 13 16 16 13 13 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 13 13 13 9 9 9 13 13 13 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 7 22 2 14 30 6 10 23 1 14 30 17 18 17 18 1 7 22 1 7 22 1 7 22 2 10 23 2 10 23 2 10 23 12 26 27 12 26 27 12 26 27 1 6 22 1 6 22 1 6 22 9 24 25 9 24 25 9 24 25 11 28 29 11 28 29 11 28 29 7 24 25 7 24 25 7 24 25 7 28 29 7 28 29 7 28 29 15 16 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 5 18 5 18 5 17 5 17 6.2279 -99.1866 135.3387 35.0938 152.8862 -83.4943 -39.0394 74.1205 -162.7472 -17.38 -133.8736 102.4069 0.2076 -179.8505 -179.7963 0.1456 -56.5588 59.126 -178.2597 -168.9478 -53.2629 69.3513 65.1896 -179.1256 -56.5113 72.9834 -43.2859 -172.0198 178.9221 62.6528 -66.081 -50.8759 -167.1453 64.1209 30.9804 -89.2492 151.8583 -71.6293 168.1411 49.2486 158.405 38.1754 -80.7171 62.8774 -55.0224 -178.8476 173.9157 56.016 -67.8092 -61.6422 -179.542 56.6329 28.6259 150.0516 -89.5222 -76.5271 44.8986 165.3248 153.9063 -84.668 35.7582 -38.4874 -159.3497 81.5385 67.5533 -53.309 -172.4208 -163.254 75.8837 -43.2281 -107.0314 131.2728 11.989 8.9907 -112.7051 128.0111 138.1132 16.4175 -102.8663 4.8367 125.629 -115.062 124.7682 -114.4396 4.8695 -115.9346 4.8577 124.1667 106.0427 -73.6908 -131.4371 48.8294 -13.2471 167.0195 -179.8878 -0.1331 -0.1562 179.5984 179.9297 -0.1444 0.1988 -179.8753 0.0011 179.9763 -179.7557 0.2196 -0.0842 179.9392 179.9915 0.0148 -179.9457 0.1137 0.0787 -179.8619 179.9874 -0.072 -0.0356 179.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9160 LenP2D= 30307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.09D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00407 0.00631 0.00773 0.01203 0.01543 0.01597 0.01676 0.02042 0.02092 0.02108 0.02115 0.02124 0.02138 0.02215 0.02386 0.02856 0.03016 0.03232 0.03715 0.04054 0.04345 0.04581 0.04865 0.04994 0.05117 0.05267 0.05541 0.05798 0.05825 0.06599 0.06714 0.06811 0.06858 0.07040 0.07130 0.08067 0.08561 0.08832 0.09339 0.09935 0.10310 0.10564 0.11076 0.11935 0.15561 0.15749 0.15987 0.16037 0.16519 0.17678 0.18890 0.19479 0.21278 0.22019 0.22065 0.22985 0.23657 0.23804 0.24521 0.24602 0.24997 0.25641 0.25954 0.26444 0.27005 0.28082 0.29768 0.31443 0.32332 0.32936 0.33181 0.33534 0.33567 0.33589 0.33666 0.33751 0.33764 0.33952 0.34213 0.34216 0.34253 0.34321 0.34593 0.34993 0.35728 0.37279 0.38985 0.41425 0.42391 0.44327 0.45362 0.45867 0.46855 0.77446 0.95092 RFO step: Lambda=-4.63178638D-08. 1 2 0.00014569 0.00000004 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.80948 2.76596 2.82945 2.77425 2.44175 2.44163 2.80319 2.95060 2.93525 2.94236 2.08062 2.94363 2.95088 2.93320 2.07897 2.08587 2.96624 2.08044 2.08714 2.08210 2.97546 2.08622 2.08815 2.08491 2.08877 2.86582 2.10642 2.67759 2.67756 2.66076 2.06582 2.66079 2.06533 2.66859 2.06543 2.66878 2.06538 1.96872 1.94494 2.16186 2.06070 2.06063 1.70741 1.79171 2.04874 1.91720 1.98934 1.98230 1.76861 1.75963 2.00932 1.89125 1.99859 2.00753 1.97661 1.93833 1.88006 1.65413 2.01573 1.99394 1.92808 1.92366 1.82630 1.79483 1.99918 1.99404 1.80591 1.94822 1.96059 1.95864 1.89983 1.89033 1.81530 1.93222 1.93774 1.94659 1.96317 1.87009 1.78805 1.95404 1.94084 1.96690 1.93741 1.87734 1.96172 1.89880 1.88859 1.90335 1.88739 1.92405 2.09213 2.09533 2.09506 2.10015 2.07894 2.10393 2.09953 2.07781 2.10572 2.07040 2.12746 2.08532 2.07096 2.12713 2.08509 2.07655 2.07640 2.13023 -0.07238 -1.90880 2.17876 0.96315 3.07289 -1.11979 -0.50619 1.46544 -2.66630 -0.64663 -2.75374 1.43702 0.00203 3.14023 -3.14049 -0.00229 -0.95767 1.05577 -3.13724 -2.92055 -0.90711 1.18306 1.17554 -3.09420 -1.00403 1.27857 -0.77404 -2.94787 3.13813 1.08552 -1.08832 -0.89787 -2.95048 1.15887 0.48809 -1.60480 2.60352 -1.31422 2.87607 0.80121 2.71792 0.62503 -1.44983 1.09817 -0.94685 -3.05434 3.04300 0.99798 -1.10951 -1.06863 -3.11365 1.06204 0.47836 2.58818 -1.56776 -1.36399 0.74583 2.87307 2.65242 -1.52094 0.60630 -0.71684 -2.82867 1.35388 1.13175 -0.98008 -3.08071 -2.88962 1.28174 -0.81889 -1.87174 2.30869 0.21654 0.18400 -1.91876 2.27228 2.36120 0.25845 -1.83370 0.13767 2.24062 -1.93547 2.22081 -1.95943 0.14767 -1.96068 0.14226 2.24936 0.57386 -2.60681 2.71908 -0.46158 -1.49447 1.60805 3.09752 -0.06391 -0.00501 3.11676 -3.09546 0.06312 0.00699 -3.11761 -0.00255 3.13719 -3.12402 0.01572 -0.00134 -3.14041 3.12299 -0.01607 -3.13669 0.00841 0.00671 -3.13138 3.13863 -0.00646 -0.00542 3.13266 0.00008 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 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0.00004 0.00008 0.00014 0.00011 0.00002 0.00008 0.00006 -0.00003 -0.00005 -0.00001 -0.00004 -0.00006 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00008 -0.00007 -0.00006 -0.00011 -0.00009 -0.00007 -0.00012 -0.00010 -0.00001 -0.00005 -0.00002 -0.00010 -0.00013 -0.00011 -0.00003 -0.00006 -0.00004 0.00031 0.00024 0.00037 0.00031 0.00022 0.00015 -0.00018 -0.00017 -0.00012 -0.00011 0.00012 0.00020 0.00006 0.00013 0.00012 0.00009 0.00011 0.00008 0.00000 0.00002 -0.00008 -0.00006 -0.00004 -0.00006 -0.00001 -0.00004 -0.00002 0.00000 -0.00004 -0.00001 0.00030 -0.00019 -0.00013 0.00030 -0.00001 -0.00002 0.00010 -0.00007 0.00004 0.00001 -0.00001 -0.00009 0.00007 -0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00012 -0.00013 -0.00003 -0.00001 0.00007 0.00001 0.00004 -0.00001 -0.00009 0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00007 -0.00008 0.00003 0.00003 -0.00004 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00002 0.00001 -0.00005 -0.00025 -0.00007 0.00005 0.00011 0.00020 -0.00006 0.00010 0.00002 0.00000 -0.00002 -0.00005 0.00002 -0.00002 -0.00003 -0.00004 0.00004 0.00002 -0.00002 -0.00006 -0.00003 -0.00001 0.00007 0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00005 0.00005 0.00011 -0.00011 -0.00015 0.00006 -0.00023 0.00020 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00004 0.00006 -0.00004 -0.00002 0.00007 -0.00030 -0.00021 -0.00025 0.00006 -0.00002 0.00015 -0.00038 -0.00036 -0.00034 0.00027 0.00025 0.00033 0.00005 0.00006 0.00010 0.00010 0.00018 -0.00009 0.00022 0.00014 -0.00012 0.00019 0.00019 -0.00008 0.00023 0.00022 0.00012 0.00019 0.00016 0.00007 0.00014 0.00016 0.00006 0.00013 0.00009 0.00014 0.00014 0.00004 0.00009 0.00009 0.00007 0.00012 0.00012 -0.00004 0.00006 -0.00017 -0.00003 0.00008 -0.00016 -0.00004 0.00007 -0.00016 0.00001 -0.00004 -0.00003 0.00007 0.00002 0.00002 0.00004 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00007 -0.00004 -0.00007 -0.00009 -0.00006 -0.00009 -0.00013 -0.00011 -0.00014 -0.00007 -0.00009 -0.00006 -0.00016 -0.00018 -0.00014 -0.00006 -0.00008 -0.00005 0.00035 0.00031 0.00038 0.00033 0.00016 0.00011 -0.00011 -0.00015 -0.00007 -0.00011 0.00008 0.00014 0.00003 0.00009 0.00006 0.00006 0.00011 0.00010 0.00001 0.00000 -0.00005 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 2.80978 2.76577 2.82933 2.77455 2.44174 2.44160 2.80329 2.95053 2.93529 2.94237 2.08061 2.94354 2.95095 2.93319 2.07897 2.08586 2.96617 2.08045 2.08714 2.08210 2.97551 2.08622 2.08815 2.08490 2.08877 2.86584 2.10640 2.67771 2.67743 2.66073 2.06580 2.66086 2.06535 2.66864 2.06541 2.66869 2.06538 1.96869 1.94490 2.16185 2.06071 2.06063 1.70748 1.79163 2.04877 1.91723 1.98930 1.98230 1.76861 1.75956 2.00936 1.89128 1.99857 2.00754 1.97656 1.93809 1.87999 1.65418 2.01584 1.99415 1.92802 1.92376 1.82632 1.79483 1.99917 1.99399 1.80594 1.94820 1.96057 1.95859 1.89987 1.89036 1.81528 1.93216 1.93772 1.94658 1.96324 1.87013 1.78805 1.95401 1.94083 1.96692 1.93740 1.87737 1.96177 1.89885 1.88869 1.90323 1.88724 1.92411 2.09190 2.09553 2.09509 2.10013 2.07894 2.10394 2.09952 2.07783 2.10571 2.07035 2.12752 2.08531 2.07095 2.12709 2.08515 2.07651 2.07638 2.13030 -0.07268 -1.90901 2.17851 0.96321 3.07287 -1.11964 -0.50657 1.46509 -2.66664 -0.64636 -2.75349 1.43735 0.00208 3.14028 -3.14039 -0.00219 -0.95750 1.05568 -3.13702 -2.92041 -0.90723 1.18325 1.17573 -3.09428 -1.00380 1.27879 -0.77392 -2.94768 3.13829 1.08558 -1.08818 -0.89771 -2.95042 1.15901 0.48818 -1.60466 2.60366 -1.31419 2.87616 0.80130 2.71799 0.62514 -1.44971 1.09813 -0.94679 -3.05451 3.04298 0.99806 -1.10966 -1.06867 -3.11359 1.06188 0.47837 2.58815 -1.56780 -1.36392 0.74585 2.87309 2.65246 -1.52095 0.60629 -0.71681 -2.82865 1.35389 1.13177 -0.98007 -3.08071 -2.88959 1.28176 -0.81889 -1.87181 2.30865 0.21647 0.18391 -1.91882 2.27219 2.36107 0.25835 -1.83384 0.13760 2.24052 -1.93552 2.22065 -1.95961 0.14753 -1.96075 0.14218 2.24932 0.57421 -2.60650 2.71946 -0.46125 -1.49431 1.60816 3.09741 -0.06406 -0.00507 3.11664 -3.09538 0.06326 0.00702 -3.11753 -0.00248 3.13725 -3.12392 0.01582 -0.00133 -3.14041 3.12294 -0.01614 -3.13671 0.00838 0.00669 -3.13140 3.13862 -0.00648 -0.00543 3.13266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000010 0.000613 0.000146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.996554e-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 1 1 2 2 3 4 5 6 6 6 6 7 7 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 8 13 9 13 5 5 19 8 9 11 20 8 10 12 21 22 10 23 24 25 12 26 27 28 29 14 30 15 16 17 31 18 32 19 33 19 34 1.4867 1.4637 1.4973 1.4681 1.2921 1.2921 1.4834 1.5614 1.5533 1.557 1.101 1.5577 1.5615 1.5522 1.1001 1.1038 1.5697 1.1009 1.1045 1.1018 1.5745 1.104 1.105 1.1033 1.1053 1.5165 1.1147 1.4169 1.4169 1.408 1.0932 1.408 1.0929 1.4122 1.093 1.4123 1.093 -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 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 8 9 3 3 4 8 8 8 9 9 11 8 8 8 10 10 12 1 1 1 6 6 7 2 2 2 6 6 10 7 7 7 9 9 24 6 6 6 12 12 26 7 7 7 11 11 28 1 1 1 2 2 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17 1 2 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 13 4 19 19 9 11 20 11 20 20 10 12 21 12 21 21 6 7 22 7 22 22 6 10 23 10 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 2 14 30 14 30 30 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 112.7993 111.4371 123.8652 118.0694 118.0654 97.8273 102.6572 117.384 109.8474 113.9808 113.5773 101.3339 100.8192 115.1258 108.3604 114.511 115.0227 113.2513 111.0584 107.7194 94.7747 115.4931 114.2444 110.4709 110.2175 104.6391 102.8359 114.5448 114.2499 103.4712 111.6248 112.3337 112.2217 108.8524 108.3081 104.0089 110.7079 111.0245 111.5313 112.4813 107.1484 102.4475 111.9584 111.2018 112.6953 111.0056 107.5637 112.398 108.7932 108.2081 109.0537 108.1396 110.2397 119.8703 120.0537 120.0381 120.3295 119.1144 120.5462 120.2943 119.0496 120.6489 118.6251 121.8946 119.4802 118.6575 121.8755 119.4668 118.9774 118.9691 122.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 8 13 13 13 9 9 9 3 3 4 4 9 9 9 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 9 9 9 20 20 20 10 10 10 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 2 2 2 6 6 6 23 23 23 6 6 6 26 26 26 27 27 27 1 1 2 2 30 30 13 13 16 16 13 13 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 13 13 13 9 9 9 13 13 13 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 7 22 2 14 30 6 10 23 1 14 30 17 18 17 18 1 7 22 1 7 22 1 7 22 2 10 23 2 10 23 2 10 23 12 26 27 12 26 27 12 26 27 1 6 22 1 6 22 1 6 22 9 24 25 9 24 25 9 24 25 11 28 29 11 28 29 11 28 29 7 24 25 7 24 25 7 24 25 7 28 29 7 28 29 7 28 29 15 16 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 5 18 5 18 5 17 5 -4.1471 -109.3663 124.8339 55.1847 176.0634 -64.1594 -29.0023 83.9636 -152.7677 -37.0489 -157.7778 82.3351 0.1163 179.9217 -179.9368 -0.1314 -54.8705 60.4913 -179.7509 -167.3354 -51.9736 67.7842 67.3537 -177.2845 -57.5266 73.2568 -44.3495 -168.9008 179.8017 62.1954 -62.3559 -51.4439 -169.0502 66.3985 27.9656 -91.9484 149.1708 -75.2995 164.7865 45.9057 155.7255 35.8115 -83.0693 62.9205 -54.2506 -175.0008 174.3513 57.1802 -63.57 -61.2281 -178.3992 60.8507 27.4081 148.2919 -89.8261 -78.1511 42.7327 164.6147 151.9726 -87.1437 34.7384 -41.0722 -162.0709 77.5717 64.8446 -56.1542 -176.5115 -165.5631 73.4382 -46.9192 -107.243 132.2782 12.4066 10.5422 -109.9366 130.1919 135.2871 14.8083 -105.0633 7.888 128.3779 -110.8942 127.2429 -112.2672 8.4608 -112.3388 8.1511 128.879 32.8796 -149.3591 155.792 -26.4467 -85.627 92.1343 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 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0.75287 0.56452 0.92079 0.95068 0.75716 0.08350 0.16671 0.21670 1.17437 0.81397 0.76910 0.35656 0.79640 0.93761 0.85282 -0.05972 -0.20016 0.19950 0.51890 0.20873 0.51967 0.22595 0.52032 0.22180 0.51989 0.22665 0.51684 0.25436 0.51634 0.25660 0.51607 0.25234 0.51652 0.26792 0.51736 0.26827 0.51747 0.24111 0.51945 0.25818 0.51603 0.23580 0.51489 0.27242 0.50716 0.21039 0.50698 0.21165 -7.5435 1.1775 -0.0346 7.6350 -126.9696 -104.8556 -113.2870 7.6942 0.3885 -2.2777 -11.9322 10.1818 1.7504 7.6942 0.3885 -2.2777 -212.4092 18.7387 -3.7550 3.7454 40.1171 4.6768 12.2915 -7.1972 -3.4382 3.3310 -8289.2065 -782.8657 -425.5186 241.4926 54.4191 117.5340 2.0069 3.6222 12.2721 -1388.5300 -1212.4328 -212.6948 -0.2522 -10.8867 23.1640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:15,16,12,17,18,11,10,14,7,19,6,9,8,13,5,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,16.1,17.1/rA:34OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;;s1s6s7;s2s6;s7s9;s6;s7s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436213 0.000000 6.936112 7.331725 0.000000 7.314066 6.931553 2.280257 0.000000 6.440014 6.447063 1.292117 1.292053 0.000000 2.545787 2.506236 9.151553 9.140091 8.466587 0.000000 2.510181 3.398809 9.148972 9.385495 8.611364 2.295489 0.000000 1.486713 2.890032 8.421385 8.746262 7.910417 1.561392 1.557700 0.000000 2.717266 1.497283 8.682852 8.386203 7.861239 1.553267 2.458505 2.347588 0.000000 2.844170 2.515972 8.866382 8.738386 8.146641 2.441269 1.561538 2.412652 1.569666 0.000000 3.797448 3.874291 10.613506 10.633411 9.955188 1.557031 2.437630 2.434687 2.545431 2.881671 0.000000 3.760215 4.365753 10.604844 10.798554 10.046357 2.467890 1.552180 2.396538 3.068314 2.524801 1.574548 0.000000 1.463683 1.468068 6.507400 6.507872 5.799095 2.673537 3.473564 2.457471 2.450267 3.201693 4.192996 4.582809 0.000000 2.423304 2.430780 5.022736 5.022340 4.283484 4.184125 4.647949 3.776001 3.741379 4.266213 5.686439 5.934701 1.516528 0.000000 2.797553 3.720645 4.184395 4.806529 3.780094 5.054271 5.185366 4.267311 4.856940 5.131381 6.489376 6.542860 2.539267 1.416917 0.000000 3.691302 2.775124 4.807120 4.184207 3.780377 5.032437 5.621502 4.920946 4.259064 4.888565 6.524623 6.875187 2.541603 1.416906 2.454634 0.000000 4.179810 4.852578 2.777156 3.653201 2.494859 6.428042 6.488324 5.659748 6.105821 6.334278 7.875296 7.895957 3.835703 2.450520 1.408016 2.837224 0.000000 4.828028 4.167178 3.653312 2.776922 2.494835 6.410675 6.844818 6.170896 5.638922 6.138706 7.904632 8.175731 3.836961 2.450091 2.836483 1.408031 2.470923 0.000000 4.998680 5.006060 2.381970 2.381867 1.483387 6.983364 7.196470 6.456311 6.409857 6.746780 8.474999 8.602798 4.315868 2.800102 2.425249 2.425753 1.412158 1.412256 0.000000 2.973337 2.755574 9.137299 9.086764 8.436591 1.101014 3.350523 2.287269 2.239420 3.449255 2.237852 3.438092 2.741084 4.212175 5.103764 5.006834 6.448866 6.371406 6.965935 0.000000 2.852260 4.141771 9.049375 9.466590 8.626868 3.339872 1.100146 2.256556 3.422192 2.252585 3.446954 2.250368 4.043512 4.977255 5.270176 6.006715 6.481821 7.098396 7.283998 4.348066 0.000000 2.104184 3.891088 8.788232 9.338368 8.407423 2.267127 2.248744 1.103795 3.388265 3.435065 2.794496 2.696662 3.202853 4.419964 4.646870 5.686163 6.027733 6.866107 6.986803 2.714543 2.677563 0.000000 3.794169 2.070526 9.380947 8.849005 8.460759 2.246190 3.342339 3.373216 1.100921 2.257295 2.869578 3.622289 3.306975 4.494548 5.734052 4.737252 6.911268 6.104183 7.044994 2.692645 4.326147 4.355426 0.000000 3.942611 3.350576 9.806409 9.557857 9.045573 3.136110 2.220230 3.351012 2.234950 1.104468 3.113844 2.653609 4.243384 5.282497 6.193451 5.759084 7.351616 6.988066 7.679738 4.144735 2.798978 4.291659 2.453537 0.000000 2.811606 2.483665 8.059313 7.912174 7.341160 3.251969 2.227095 2.930756 2.189862 1.101801 3.935792 3.492954 3.099611 3.798263 4.600922 4.316089 5.665512 5.436276 6.004549 4.154135 2.510220 3.955140 2.879758 1.788389 0.000000 4.356905 4.687429 11.169416 11.296975 10.568515 2.204260 3.254513 2.955707 3.498150 3.937063 1.103980 2.230223 4.791942 6.298386 7.000319 7.217838 8.404480 8.587557 9.088363 2.469032 4.156476 2.923438 3.803052 4.204220 4.958969 0.000000 4.599946 4.117952 11.220203 11.035932 10.465502 2.209051 3.154805 3.369443 2.693647 3.135109 1.105001 2.242950 4.759713 6.228100 7.187157 6.873375 8.537174 8.273092 8.992896 2.749823 4.175437 3.868874 2.574753 3.046805 4.217248 1.777405 0.000000 4.635760 4.926646 11.316540 11.401747 10.713962 3.298254 2.215226 3.385517 3.536927 2.754846 2.244316 1.103287 5.378130 6.679536 7.357063 7.496792 8.667972 8.788333 9.290689 4.287161 2.713769 3.780982 3.861939 2.424064 3.705927 2.944277 2.427094 0.000000 4.180731 5.225179 11.025821 11.416845 10.575309 3.157620 2.207256 2.785895 4.034609 3.504207 2.224563 1.105331 5.195805 6.520199 6.943194 7.592861 8.301632 8.856099 9.146814 3.980334 2.548637 2.637670 4.656009 3.697671 4.370748 2.380789 3.026176 1.781855 0.000000 2.098680 2.101582 6.926465 6.946232 6.243393 2.637257 4.029221 2.727176 2.872495 3.930981 4.172504 4.864056 1.114669 2.170702 3.034509 3.084582 4.294707 4.329612 4.792296 2.257801 4.716821 3.227538 3.587086 4.923552 4.051156 4.552891 4.754092 5.750348 5.385459 0.000000 2.454731 4.074742 4.854284 5.782255 4.669024 4.861265 4.818685 3.828984 4.947302 5.094932 6.186159 6.125553 2.728897 2.170253 1.093182 3.438650 2.177641 3.929372 3.424448 4.956390 4.804596 3.985207 5.933327 6.185436 4.686132 6.595145 7.010483 7.009402 6.367695 3.122830 0.000000 4.030874 2.400762 5.783177 4.855001 4.669863 4.819945 5.614715 5.024409 3.854083 4.654087 6.250127 6.736197 2.731469 2.169328 3.437968 1.092927 3.929835 2.178532 3.425265 4.777453 6.142303 5.900220 4.096906 5.394046 4.180447 6.995351 6.430475 7.265109 7.562535 3.206746 4.329446 0.000000 4.845657 5.839301 2.431223 3.973945 2.691061 7.218105 7.124558 6.297636 7.013040 7.134885 8.614961 8.535991 4.728518 3.452824 2.191647 3.929800 1.092976 3.450085 2.169776 7.250866 6.993773 6.523008 7.876489 8.162954 6.461731 9.085476 9.351793 9.334783 8.833301 5.136880 2.541170 5.022483 0.000000 5.807267 4.822623 3.973710 2.430672 2.690735 7.191168 7.687882 7.090147 6.290463 6.829089 8.662234 8.986506 4.730431 3.452371 3.929041 2.191444 3.449958 1.092954 2.169700 7.129768 7.975447 7.842940 6.604563 7.582929 6.107311 9.381108 8.926119 9.530660 9.732435 5.187895 5.022004 2.542414 4.333634 0.000000 1.4267843 0.1530609 0.1463802 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9045 LenP2D= 29742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.470144452423 -896.513675123473 -0.043530671050 -894.580250878422 1.933424245051 -896.626617981241 -2.046367102819 -896.823169275971 -0.196551294730 -896.864241410094 -0.041072134124 -896.865502336364 -0.001260926269 -896.872184849017 -0.006682512653 -896.872917592600 -0.000732743584 -896.873057808688 -0.000140216088 -896.873093537869 -0.000035729181 -896.873125758264 -0.000032220395 -896.873130131787 -0.000004373523 -896.873202667667 -0.000072535880 -896.873202907323 -0.000000239655 -896.873202948324 -0.000000041001 -896.873203113953 -0.000000165629 -896.873203159701 -0.000000045748 -896.873203164008 -0.000000004306 -896.873203164102 -0.000000000095 -896.873203164119 -0.000000000016 -896.873203164 21 8.937651538384e+02 -4.982351422504e+03 1.747825291327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96785997e+00 4.63253649e-01 -1.36270229e-02 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 8 8 8 8 7 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 0.015744605 -0.006841522 -0.015598990 0.017453895 0.005593171 0.022794860 0.066244548 0.065902043 -0.022073144 0.014207383 -0.093167403 0.019213379 -0.065896785 0.022612717 0.002514912 -0.003565344 -0.005829796 -0.000628102 -0.007564805 0.002731265 -0.003737846 -0.011173315 -0.005872767 0.001095453 -0.008029513 0.002368991 0.001304420 -0.001263440 -0.005831882 -0.002442406 -0.004585521 0.004899887 0.003313202 -0.000954605 -0.007918238 -0.004911925 0.007336510 0.005510064 0.001256789 -0.006893498 0.017418244 0.000890633 -0.001544155 0.002655355 -0.000371968 -0.007483386 -0.006347783 0.001812341 0.014036489 0.005936234 -0.003288465 0.004229872 -0.012117995 0.001678646 -0.008304273 0.004298962 -0.000160745 0.001101584 0.003244581 0.001959888 0.000998122 -0.001331286 -0.003255598 -0.009792735 -0.002149469 -0.000138117 -0.006363966 -0.002294041 -0.002216481 -0.003660830 -0.003377702 0.000384133 -0.009217613 0.001846235 0.001773828 -0.000692320 0.001626674 -0.001216426 -0.000403723 0.000654916 0.003166868 -0.000077139 -0.002856992 0.001298236 -0.000411886 0.001128108 -0.002929431 0.007880055 0.002526378 -0.001555231 -0.001612857 0.002742606 -0.000120948 0.009026394 0.002979122 0.000148080 0.000182177 -0.002059180 0.000500198 0.001050075 0.001320505 -0.000460042 0.093167403 0.016216145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.903068427275 -896.903131313214 -0.000062885939 -896.903130864225 0.000000448989 -896.903131540086 -0.000000675861 -896.903131638672 -0.000000098586 -896.903131864308 -0.000000225636 -896.903131865918 -0.000000001610 -896.903131865945 -0.000000000027 -896.903131865973 -0.000000000028 -896.903131866 9 8.927036153627e+02 -4.918545401503e+03 1.716761176716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794968 -18.794959 -18.783713 -18.777981 -14.205644 -10.014980 -9.971614 -9.966817 -9.966087 -9.941549 -9.933926 -9.933698 -9.927815 -9.927586 -9.927209 -9.917090 -9.916051 -9.910527 -9.903027 -1.103821 -0.985437 -0.948273 -0.917406 -0.818533 -0.808734 -0.745830 -0.702195 -0.692307 -0.676998 -0.660172 -0.638720 -0.599366 -0.576121 -0.556908 -0.534552 -0.508053 -0.503025 -0.488733 -0.486400 -0.474303 -0.463055 -0.458934 -0.443782 -0.438207 -0.420720 -0.412732 -0.410830 -0.398818 -0.395904 -0.369092 -0.357859 -0.352243 -0.345604 -0.341374 -0.334443 -0.330824 -0.327736 -0.322451 -0.310959 -0.301377 -0.288896 -0.265633 -0.264012 -0.251843 -0.251559 -0.249694 -0.233047 -0.228264 -0.220205 -0.133400 -0.059362 -0.046744 0.038429 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0.00350 0.03089 -0.01101 0.01048 -0.02344 -0.02709 -0.00672 0.09089 -0.06126 0.02364 0.00314 0.00098 0.00815 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85930 0.94341 0.92814 0.99004 1.34539 1.07338 0.24408 0.47326 0.29544 1.13241 0.85927 0.94508 0.92359 1.00237 1.20717 1.19393 0.26629 0.37139 0.37564 1.13276 0.85883 0.99104 0.93041 1.27458 1.05212 0.95941 0.40310 0.36217 0.24679 1.13276 0.85883 0.99107 0.93039 1.25429 1.01310 1.01870 0.39204 0.34088 0.27881 1.15967 0.83046 0.89543 0.64653 1.00652 0.95598 0.94351 0.18038 0.26814 0.08763 1.17432 0.81405 0.72343 0.59277 0.86626 0.89478 0.86091 0.05487 0.16091 0.07206 1.17437 0.81409 0.72746 0.57639 0.85116 0.84719 0.90736 0.03158 0.03816 0.18469 1.17451 0.81396 0.74204 0.56178 0.69139 0.92501 0.90728 0.01800 0.14312 0.13303 1.17453 0.81401 0.74479 0.56387 0.68967 0.88249 0.94459 0.03987 0.04516 0.21756 1.17431 0.81418 0.72435 0.64232 0.93809 0.88281 0.83781 0.23858 0.13952 0.07705 1.17430 0.81420 0.72064 0.65510 0.85636 0.90764 0.88794 0.11756 0.18926 0.15263 1.17431 0.81424 0.72277 0.63339 0.87516 0.90174 0.87321 0.11299 0.21101 0.16404 1.17454 0.81391 0.75616 0.60155 0.88173 0.88683 0.72063 0.01193 0.13767 0.09531 1.17440 0.81379 0.75976 0.45069 0.89744 0.78186 0.90364 -0.14756 0.13652 -0.15746 1.17438 0.81400 0.75153 0.57603 0.91973 0.78399 0.91157 0.04927 0.22759 0.14783 1.17438 0.81400 0.75170 0.57769 0.91742 0.77946 0.91790 0.04237 0.20355 0.18766 1.17438 0.81403 0.75467 0.56027 0.92829 0.77216 0.91374 0.09509 0.19531 0.14591 1.17438 0.81403 0.75461 0.56072 0.93195 0.77939 0.90266 0.10241 0.21023 0.12163 1.17441 0.81400 0.76914 0.36409 0.76904 0.86116 0.94077 -0.06547 0.14816 -0.15335 0.51755 0.21653 0.51695 0.22892 0.51858 0.23376 0.51953 0.23679 0.51425 0.26961 0.50933 0.22595 0.51480 0.25461 0.51445 0.26802 0.51513 0.26838 0.51567 0.24747 0.51378 0.28206 0.51064 0.21545 0.51024 0.20883 0.50695 0.20828 0.50692 0.20809 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 O O O O N 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 -0.284834 -0.277141 -0.211208 -0.210865 0.025742 -0.214357 -0.152435 -0.110115 -0.116537 -0.469027 -0.475639 -0.482861 -0.080267 0.386924 -0.355920 -0.366129 -0.353854 -0.352003 0.378048 0.265926 0.254125 0.247659 0.243679 0.216141 0.264725 0.230584 0.217533 0.216487 0.236859 0.204162 0.273915 0.280929 0.284774 0.284982 0.00000 -3.45673806e+00 5.06347128e-01 1.71065062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7862 1.2870 0.4348 8.8906 -132.9958 -107.5884 -108.8667 1.5562 1.3313 -0.6766 -16.5122 8.8952 7.6169 1.5562 1.3313 -0.6766 -308.1372 4.6117 -5.0941 0.0910 15.3758 9.1743 1.9570 1.5155 -2.8622 3.2893 -9546.2741 -444.0401 -691.0139 61.9782 -2.1009 -43.7406 59.0019 -41.4292 36.6152 -1376.1426 -1480.4675 -186.5721 28.3178 -25.1113 -11.9726 0 -896.9031319 5.793E-9 2.743E-5 -12.2763829,6.6133724,5.6630105,1.1569871,0.9897708,-0.5030152 C01 [X(C14H15N1O4)] -3.4567381 0.5063471 0.1710651 @ 0.000089067 -0.000019188 0.000007696 -0.000049253 -0.000025483 0.000038814 -0.000004302 -0.000014098 0.000004478 -0.000011668 -0.000002063 -0.000023311 0.000034186 -0.000008546 0.000001092 0.000016615 0.000005819 -0.000006336 0.000010818 -0.000002170 -0.000006352 -0.000135794 0.000036863 0.000006071 0.000036877 -0.000017464 -0.000000290 0.000006854 0.000004687 0.000023227 -0.000007836 0.000006606 0.000003274 0.000002825 0.000002665 -0.000002552 0.000007949 0.000053993 -0.000082417 0.000012040 -0.000058361 0.000102149 0.000021619 0.000018331 -0.000052899 -0.000039792 0.000022406 -0.000035095 -0.000022386 0.000011584 -0.000022788 0.000044279 0.000000225 -0.000029570 -0.000033256 -0.000023294 0.000035571 0.000001520 0.000000327 0.000002661 -0.000002014 0.000001097 0.000002703 0.000013423 0.000007124 0.000004930 -0.000002648 -0.000002831 0.000001171 -0.000003395 0.000006636 0.000002622 -0.000002368 0.000004059 -0.000002872 0.000008253 0.000008773 0.000001592 0.000003663 0.000008359 0.000006706 0.000003069 0.000007448 0.000001180 0.000000503 0.000008522 0.000002893 0.000001446 -0.000006490 0.000003059 -0.000001857 -0.000010309 0.000003113 0.000001528 -0.000012372 0.000002735 0.000004932 -0.000005569 0.000003760 -0.000004897 -0.000007284 0.000002986 246.15409999999986 AuxInfo=1/0/N:15,16,12,17,18,11,10,14,7,19,6,9,8,13,5,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,16.1,17.1/rA:34OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;;s1s6s7;s2s6;s7s9;s6;s7s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000274361 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:15,16,12,17,18,11,10,14,7,19,6,9,8,13,5,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,16.1,17.1/rA:34OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;;s1s6s7;s2s6;s7s9;s6;s7s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19696.inp" -scrdir="/scratch/" chk=000274361-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274361 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 16 16 16 16 14 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 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 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 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 (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| 0.000241 0.000068 0.075360 0.023322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.132819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.1774813263 220 516 220 69 69 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 34 34 34 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 0 246.15409999999986 AuxInfo=1/0/N:15,16,12,17,18,11,10,14,7,19,6,9,8,13,5,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,16.1,17.1/rA:34OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;;s1s6s7;s2s6;s7s9;s6;s7s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436212 0.000000 6.936112 7.331725 0.000000 7.314066 6.931554 2.280257 0.000000 6.440013 6.447063 1.292117 1.292053 0.000000 2.545787 2.506236 9.151553 9.140091 8.466587 0.000000 2.510181 3.398809 9.148972 9.385496 8.611364 2.295489 0.000000 1.486714 2.890032 8.421385 8.746262 7.910417 1.561392 1.557699 0.000000 2.717266 1.497282 8.682852 8.386204 7.861239 1.553267 2.458506 2.347588 0.000000 2.844170 2.515972 8.866381 8.738386 8.146641 2.441268 1.561538 2.412651 1.569666 0.000000 3.797448 3.874290 10.613506 10.633411 9.955188 1.557031 2.437630 2.434687 2.545431 2.881672 0.000000 3.760216 4.365753 10.604844 10.798555 10.046357 2.467890 1.552180 2.396537 3.068315 2.524801 1.574548 0.000000 1.463683 1.468067 6.507401 6.507872 5.799095 2.673536 3.473563 2.457471 2.450266 3.201693 4.192996 4.582808 0.000000 2.423304 2.430781 5.022736 5.022340 4.283484 4.184125 4.647949 3.776001 3.741379 4.266213 5.686439 5.934701 1.516528 0.000000 2.797553 3.720644 4.184395 4.806530 3.780094 5.054270 5.185366 4.267310 4.856939 5.131380 6.489376 6.542859 2.539267 1.416917 0.000000 3.691303 2.775125 4.807120 4.184207 3.780376 5.032437 5.621502 4.920947 4.259065 4.888565 6.524623 6.875188 2.541604 1.416907 2.454634 0.000000 4.179810 4.852578 2.777155 3.653201 2.494859 6.428042 6.488324 5.659748 6.105821 6.334278 7.875296 7.895957 3.835704 2.450520 1.408017 2.837225 0.000000 4.828028 4.167178 3.653312 2.776922 2.494835 6.410675 6.844818 6.170897 5.638922 6.138706 7.904632 8.175731 3.836962 2.450091 2.836483 1.408031 2.470923 0.000000 4.998680 5.006060 2.381970 2.381867 1.483387 6.983364 7.196470 6.456311 6.409857 6.746779 8.474999 8.602798 4.315868 2.800102 2.425250 2.425753 1.412159 1.412255 0.000000 2.973337 2.755574 9.137300 9.086765 8.436592 1.101015 3.350523 2.287269 2.239420 3.449255 2.237851 3.438092 2.741084 4.212175 5.103764 5.006834 6.448867 6.371406 6.965935 0.000000 2.852259 4.141770 9.049374 9.466590 8.626868 3.339872 1.100146 2.256555 3.422193 2.252586 3.446954 2.250369 4.043511 4.977255 5.270175 6.006715 6.481821 7.098396 7.283998 4.348066 0.000000 2.104184 3.891088 8.788232 9.338368 8.407423 2.267127 2.248744 1.103795 3.388265 3.435065 2.794496 2.696662 3.202852 4.419964 4.646870 5.686163 6.027733 6.866107 6.986803 2.714543 2.677563 0.000000 3.794169 2.070526 9.380947 8.849005 8.460758 2.246190 3.342338 3.373216 1.100921 2.257294 2.869579 3.622289 3.306974 4.494548 5.734051 4.737252 6.911268 6.104182 7.044993 2.692646 4.326147 4.355426 0.000000 3.942611 3.350576 9.806409 9.557858 9.045573 3.136109 2.220229 3.351011 2.234950 1.104468 3.113843 2.653608 4.243383 5.282497 6.193451 5.759084 7.351616 6.988066 7.679738 4.144735 2.798978 4.291658 2.453537 0.000000 2.811607 2.483665 8.059312 7.912174 7.341160 3.251969 2.227095 2.930756 2.189863 1.101801 3.935793 3.492954 3.099611 3.798263 4.600922 4.316089 5.665512 5.436276 6.004548 4.154135 2.510220 3.955140 2.879757 1.788390 0.000000 4.356905 4.687429 11.169417 11.296976 10.568515 2.204260 3.254513 2.955707 3.498150 3.937064 1.103980 2.230223 4.791942 6.298386 7.000319 7.217839 8.404480 8.587557 9.088363 2.469032 4.156477 2.923438 3.803053 4.204220 4.958970 0.000000 4.599946 4.117952 11.220202 11.035932 10.465502 2.209051 3.154805 3.369443 2.693647 3.135109 1.105001 2.242950 4.759712 6.228100 7.187156 6.873375 8.537174 8.273092 8.992896 2.749823 4.175437 3.868873 2.574753 3.046804 4.217249 1.777405 0.000000 4.635760 4.926646 11.316540 11.401748 10.713962 3.298254 2.215227 3.385518 3.536928 2.754846 2.244317 1.103288 5.378130 6.679536 7.357063 7.496793 8.667973 8.788333 9.290689 4.287162 2.713769 3.780982 3.861939 2.424064 3.705927 2.944277 2.427094 0.000000 4.180731 5.225179 11.025820 11.416845 10.575309 3.157620 2.207256 2.785895 4.034609 3.504207 2.224563 1.105331 5.195804 6.520199 6.943193 7.592862 8.301632 8.856099 9.146813 3.980333 2.548637 2.637669 4.656009 3.697670 4.370749 2.380789 3.026176 1.781855 0.000000 2.098680 2.101582 6.926465 6.946233 6.243393 2.637256 4.029221 2.727176 2.872494 3.930980 4.172503 4.864055 1.114670 2.170702 3.034509 3.084582 4.294708 4.329613 4.792296 2.257801 4.716820 3.227538 3.587086 4.923552 4.051156 4.552891 4.754091 5.750348 5.385458 0.000000 2.454731 4.074742 4.854283 5.782255 4.669024 4.861264 4.818685 3.828985 4.947302 5.094932 6.186159 6.125553 2.728897 2.170253 1.093182 3.438651 2.177641 3.929372 3.424448 4.956390 4.804596 3.985207 5.933326 6.185436 4.686132 6.595145 7.010483 7.009403 6.367695 3.122830 0.000000 4.030874 2.400762 5.783177 4.855002 4.669863 4.819945 5.614716 5.024410 3.854083 4.654087 6.250127 6.736197 2.731470 2.169329 3.437969 1.092927 3.929836 2.178532 3.425266 4.777453 6.142303 5.900221 4.096906 5.394046 4.180447 6.995352 6.430474 7.265109 7.562535 3.206746 4.329447 0.000000 4.845657 5.839301 2.431222 3.973945 2.691061 7.218105 7.124558 6.297637 7.013040 7.134885 8.614962 8.535992 4.728518 3.452824 2.191648 3.929800 1.092976 3.450085 2.169776 7.250867 6.993773 6.523009 7.876489 8.162954 6.461731 9.085477 9.351793 9.334784 8.833302 5.136881 2.541170 5.022483 0.000000 5.807267 4.822623 3.973710 2.430672 2.690735 7.191167 7.687882 7.090148 6.290463 6.829089 8.662235 8.986506 4.730431 3.452371 3.929042 2.191444 3.449958 1.092954 2.169700 7.129769 7.975447 7.842941 6.604563 7.582929 6.107311 9.381108 8.926119 9.530660 9.732435 5.187895 5.022004 2.542414 4.333634 0.000000 C14H15NO4 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 0 246.15409999999986 AuxInfo=1/0/N:15,16,12,17,18,11,10,14,7,19,6,9,8,13,5,3,4,2,1/E:(1,2)(4,5)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,16.1,17.1/rA:34OOO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;;s1s6s7;s2s6;s7s9;s6;s7s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4267843 0.1530609 0.1463802 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= 10440 NPrTT= 53745 LenC2= 9045 LenP2D= 29742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.491199462738 -896.528308095449 -0.037108632711 -893.912601537040 2.615706558409 -896.542317390617 -2.629715853577 -896.811778189082 -0.269460798465 -896.697863357018 0.113914832064 -896.788870759912 -0.091007402893 -896.843977164745 -0.055106404834 -896.888643613911 -0.044666449165 -896.901560635723 -0.012917021812 -896.903147149436 -0.001586513713 -896.903188938746 -0.000041789310 -896.903193054177 -0.000004115432 -896.903115071105 0.000077983073 -896.903107017690 0.000008053415 -896.903116050689 -0.000009032999 -896.903117234781 -0.000001184092 -896.903117542458 -0.000000307677 -896.903117589433 -0.000000046975 -896.903117591962 -0.000000002529 -896.903117592197 -0.000000000235 -896.903117592226 -0.000000000028 -896.903117592245 -0.000000000020 -896.903117592 23 8.927036566300e+02 -4.918545524855e+03 1.716761269306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907158. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.43D+02 1.49D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 6.52D+02 7.59D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.27D+00 1.14D-01. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.35D-04 3.36D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.21D-07 4.20D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.70D-11 7.60D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.266 0.393 154.827 8.958 2.746 104.160 393.277 -0.196 377.918 27.884 12.193 171.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2529S 2018-03-12T10:54:36.000+01:00 -18.79496 -18.79496 -18.78372 -18.77798 -14.20564 -10.01498 -9.97161 -9.96681 -9.96609 -9.94154 -9.93393 -9.93370 -9.92782 -9.92758 -9.92721 -9.91709 -9.91605 -9.91053 -9.90302 -1.10382 -0.98544 -0.94827 -0.91741 -0.81853 -0.80873 -0.74583 -0.70219 -0.69231 -0.67700 -0.66017 -0.63872 -0.59936 -0.57612 -0.55691 -0.53455 -0.50805 -0.50303 -0.48873 -0.48640 -0.47430 -0.46305 -0.45893 -0.44378 -0.43821 -0.42072 -0.41273 -0.41083 -0.39882 -0.39591 -0.36910 -0.35786 -0.35224 -0.34561 -0.34137 -0.33444 -0.33082 -0.32774 -0.32245 -0.31096 -0.30138 -0.28890 -0.26563 -0.26401 -0.25184 -0.25156 -0.24969 -0.23304 -0.22827 -0.22020 -0.13340 -0.05936 -0.04674 0.03845 0.04010 0.06341 0.06817 0.07360 0.07531 0.08917 0.09512 0.10704 0.10922 0.11202 0.11719 0.12860 0.13620 0.14149 0.14408 0.14546 0.15346 0.15804 0.16052 0.16273 0.16801 0.17132 0.17887 0.18692 0.19539 0.20019 0.20983 0.21908 0.22891 0.23466 0.24872 0.25895 0.26031 0.27011 0.27316 0.27979 0.28796 0.29383 0.30183 0.30712 0.31152 0.31917 0.32162 0.32842 0.33422 0.33756 0.34563 0.34931 0.35585 0.37091 0.37693 0.38689 0.39425 0.39890 0.40165 0.41097 0.41323 0.41632 0.42344 0.42671 0.43126 0.44469 0.45037 0.45416 0.45956 0.47397 0.48892 0.50062 0.51259 0.54315 0.54659 0.55387 0.56224 0.56579 0.58017 0.59110 0.61192 0.62334 0.63778 0.64927 0.67954 0.68693 0.70571 0.71146 0.72868 0.73916 0.79787 0.82947 0.84183 0.88224 0.89141 0.89504 0.90974 0.91041 0.91822 0.94247 0.95689 0.96969 0.98142 1.00383 1.01475 1.02282 1.02796 1.05041 1.05764 1.06752 1.08773 1.10461 1.14129 1.14915 1.15531 1.19438 1.21258 1.21538 1.22409 1.23830 1.29742 1.31262 1.34388 1.36251 1.38475 1.39435 1.46381 1.47563 1.54865 1.74525 1.77244 1.91093 22.28734 22.45703 22.51333 22.54438 22.55726 22.57070 22.58957 22.59554 22.63654 22.63888 22.64732 22.67432 22.70247 22.76039 31.34774 41.45407 41.54516 41.55837 41.59876 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 O O O O N 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 -0.284919 -0.277284 -0.211211 -0.210867 0.025748 -0.214160 -0.152576 -0.109990 -0.116629 -0.469029 -0.475528 -0.482920 -0.079818 0.386785 -0.355835 -0.366228 -0.353855 -0.352073 0.378116 0.265817 0.254137 0.247622 0.243668 0.216163 0.264710 0.230568 0.217502 0.216495 0.236882 0.204104 0.273929 0.280923 0.284758 0.284997 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 O O O O N C C C C C C C C C C C C C C -0.284919 -0.277284 -0.211211 -0.210867 0.025748 0.051657 0.101562 0.137632 0.127039 0.011843 -0.027459 -0.029544 0.124286 0.386785 -0.081906 -0.085305 -0.069097 -0.067076 0.378116 0.00000 -3.45109314e+00 1.88689686e-02 -5.70570406e-01 2.48266454e+02 3.93255188e-01 1.54826873e+02 8.95783154e+00 2.74632726e+00 1.04159951e+02 -20.1471 -0.0011 -0.0010 -0.0006 3.5734 6.5393 21.1425 38.7189 66.0213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9643 38.6219 66.0183 82.3881 105.9845 178.5754 193.4035 214.9994 219.4291 263.0703 290.2930 349.0408 392.9037 407.9877 412.7528 419.6068 446.2903 493.7942 508.9252 562.3713 580.2810 624.4143 640.6100 664.1996 678.7971 721.9081 740.6939 774.7269 779.3136 799.2399 815.0512 837.2093 853.6616 858.0254 889.3610 895.8533 901.2870 910.7601 927.5086 930.7087 948.2116 970.9660 993.6269 1000.4961 1002.3825 1010.7562 1012.9631 1044.2841 1054.2498 1070.0889 1091.3734 1108.8336 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6.3513 1.0813 1.0596 1.0638 1.0629 1.0879 1.1022 1.0894 1.0932 1.1004 1.0955 1.0994 1.0889 1.0889 1.0962 1.0974 0.0010 0.0054 0.0184 0.0229 0.0443 0.0561 0.1488 0.1334 0.0860 0.2666 0.1776 0.2625 0.4204 0.2855 0.5077 0.2844 0.5292 0.6982 1.0258 1.1166 1.2191 1.6334 0.9624 1.2521 1.3385 1.3990 1.1126 0.8012 1.6048 1.4254 0.9963 0.9479 1.1068 0.5408 1.3753 1.2191 1.1444 3.2799 1.3540 1.0555 1.8603 1.1132 0.7988 0.8266 1.4764 1.4583 1.1432 2.1132 1.4381 1.0474 2.3191 0.9256 0.8570 0.9959 1.5455 1.0220 1.3058 1.3744 1.7979 4.1730 1.3243 1.3206 1.4136 1.3269 1.2322 1.1753 1.2742 1.1985 1.5671 1.5709 1.5405 1.7770 8.2114 10.9188 4.5923 1.3525 1.3757 3.3466 1.4287 12.3498 9.7403 5.3864 5.6309 5.6982 5.7179 5.9365 6.0752 6.0650 6.1135 6.1612 6.1774 6.2208 6.4432 6.4510 6.5585 6.5802 0.0535 0.0432 0.0053 0.0396 4.6491 0.7867 0.3774 7.2324 1.5042 0.9037 0.1315 3.8863 3.1568 0.0033 2.5629 1.8149 2.2894 2.1298 0.2222 5.6823 10.5837 0.0411 5.1230 10.9010 19.0562 19.0677 1.4930 1.5720 17.2852 7.7591 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