Gaussian 09 GINC-KIMIK2031 CBGUSER 000228818 EM64L-G09RevD.01 6-Jan-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 178.12319999999994 0 1 AuxInfo=1/0/N:11,12,13,9,10,4,7,8,5,6,14,3,1,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s8;s7;s8;s9s10;s1s2s6;s4;s4;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5365.inp" -scrdir="/scratch/" chk=000228818.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 000228818 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 16 16 14 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 14.0030740 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 2 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 29 14 6 27 28 5 6 15 16 7 8 14 17 9 11 10 12 13 18 13 19 20 21 22 23 24 25 26 1.3703 0.9951 1.2086 1.4822 1.0151 1.018 1.5051 1.5454 1.1104 1.1102 1.4116 1.4122 1.5269 1.1327 1.4045 1.4949 1.4025 1.4972 1.3943 1.088 1.3954 1.0876 1.0983 1.1054 1.0977 1.0982 1.1035 1.0986 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 27 5 5 5 6 6 15 4 4 7 3 3 3 4 4 14 5 5 9 5 5 10 7 7 13 8 8 13 7 7 7 20 20 21 8 8 8 23 23 24 9 9 10 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 27 28 28 6 15 16 15 16 16 7 8 8 4 14 17 14 17 17 9 11 11 10 12 12 13 18 18 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 26 26 2 6 6 112.9822 111.0064 111.5852 107.9617 112.1821 109.4821 111.0903 109.2252 109.7769 104.8105 120.7309 119.9048 119.3609 114.7884 105.9999 108.2242 109.5712 109.3398 108.7348 119.7358 121.8007 118.4634 120.0518 121.2418 118.7064 120.5238 119.7701 119.706 120.2636 119.9866 119.7498 111.6675 111.6413 112.7156 107.3309 106.8321 106.2981 112.5518 111.202 111.353 106.7176 106.9262 107.8139 120.064 119.9847 119.9513 120.5202 109.5818 129.8952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 27 27 27 28 28 28 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 3 3 4 4 17 17 5 5 11 11 5 5 5 9 9 9 5 5 12 12 5 5 5 10 10 10 7 7 18 18 8 8 19 19 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 14 14 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 6 4 14 17 4 14 17 7 8 7 8 7 8 3 14 17 3 14 17 3 14 17 9 11 9 11 10 12 10 12 1 2 1 2 1 2 13 18 13 18 20 21 22 20 21 22 13 19 13 19 23 24 25 23 24 25 10 26 10 26 9 26 9 26 0.4441 179.8895 64.9096 -174.0082 -57.5088 -55.5657 65.5165 -177.9842 -107.1998 73.4646 131.3715 -47.9641 16.0909 -163.2448 -177.7118 63.1833 -55.8978 -56.1359 -175.2408 65.6781 58.2626 -60.8423 -179.9234 -179.4256 0.4386 -0.0863 179.7778 179.4177 -0.5822 0.073 -179.9269 115.1076 -65.515 -120.5005 58.8769 -1.0469 178.3305 0.0286 -179.9176 -179.8401 0.2137 -61.7405 58.4234 177.9877 118.1253 -121.7108 -2.1464 -0.0012 179.897 179.9986 -0.1031 -175.6749 -55.9934 64.2701 4.3253 124.0067 -115.7297 0.0438 -179.9428 179.99 0.0034 -0.0575 179.9291 -179.956 0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6240 LenP2D= 21349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.59D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00100 0.00220 0.00412 0.00743 0.01070 0.01355 0.01437 0.01682 0.01922 0.02064 0.02081 0.02099 0.02120 0.02135 0.02174 0.02465 0.03995 0.04440 0.04870 0.05422 0.05879 0.06430 0.07067 0.07083 0.07256 0.07326 0.09401 0.13406 0.14445 0.15014 0.15853 0.15859 0.15989 0.15999 0.16000 0.16001 0.16005 0.16068 0.16248 0.16303 0.16460 0.18353 0.20792 0.22099 0.23199 0.23479 0.24555 0.24894 0.25005 0.25349 0.28567 0.29704 0.30597 0.31760 0.32308 0.32617 0.32623 0.32747 0.32881 0.33186 0.33516 0.33850 0.33912 0.33934 0.34194 0.34957 0.35058 0.35103 0.36844 0.42193 0.43132 0.44373 0.44980 0.45245 0.46040 0.46319 0.47599 0.48599 0.50201 0.87833 RFO step: Lambda=-1.30051721D-08. 1 2 0.00062916 0.00000042 0.00000051 0.00000032 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 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 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 2.63073 1.88354 2.36759 2.77816 1.93271 1.93668 2.88175 2.98745 2.09420 2.08551 2.70604 2.70304 2.88266 2.08062 2.67878 2.87949 2.67765 2.87622 2.66517 2.07221 2.66387 2.07259 2.09279 2.08829 2.08507 2.08556 2.09206 2.08928 2.07087 1.91322 2.00215 1.98511 1.98479 2.02363 1.93057 1.93367 1.84185 1.86116 1.86398 2.09502 2.09999 2.08817 1.98872 1.86994 1.90165 1.91340 1.90654 1.88046 2.08206 2.13164 2.06930 2.08531 2.13236 2.06551 2.11388 2.07796 2.09132 2.11202 2.07889 2.09227 1.94794 1.96344 1.92615 1.87019 1.87204 1.88010 1.93032 1.94561 1.96460 1.86823 1.87828 1.87250 2.08476 2.09911 2.09926 2.13932 1.95941 2.18437 -0.04173 3.08714 1.10252 -3.06112 -1.03125 -1.22448 0.89506 2.92493 -1.85761 1.28244 2.32986 -0.81327 0.26626 -2.87687 3.05384 0.95859 -1.09826 -1.08624 3.10169 1.04484 0.89182 -1.20344 3.02290 3.12159 -0.04085 -0.01848 3.10227 -3.12928 0.00778 0.01078 -3.13534 2.29005 -0.86466 -1.82684 1.30164 0.24620 -2.90850 0.00991 -3.14075 -3.11158 0.02095 -1.07832 1.02465 3.12496 2.04257 -2.13765 -0.03733 0.00579 -3.13613 -3.13144 0.00982 2.80965 -1.39716 0.70796 -0.33643 1.73995 -2.43812 0.00651 3.13654 -3.12594 0.00408 -0.01448 3.13868 3.12745 -0.00257 0.00004 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 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 0.00000 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 0.00000 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 0.00006 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00004 0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00008 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00007 -0.00009 -0.00008 -0.00002 0.00011 -0.00003 0.00004 -0.00014 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00011 0.00003 0.00006 0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00012 -0.00006 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00002 0.00007 -0.00010 -0.00015 -0.00134 -0.00131 -0.00128 -0.00113 -0.00111 -0.00108 0.00041 0.00043 0.00054 0.00056 0.00049 0.00052 0.00004 0.00004 0.00003 -0.00003 -0.00004 -0.00004 -0.00007 -0.00008 -0.00008 -0.00003 -0.00012 -0.00005 -0.00014 0.00005 0.00019 0.00007 0.00021 0.00103 0.00098 0.00095 0.00090 0.00095 0.00090 -0.00002 -0.00002 0.00007 0.00007 0.00002 0.00000 0.00005 -0.00007 -0.00009 -0.00004 -0.00003 -0.00004 -0.00016 -0.00017 0.00179 0.00184 0.00189 0.00192 0.00197 0.00202 0.00007 0.00004 0.00006 0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00008 0.00001 -0.00001 0.00011 0.00002 0.00002 0.00000 -0.00009 0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00005 -0.00005 -0.00002 -0.00001 -0.00005 0.00009 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00008 0.00006 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00001 0.00006 0.00001 0.00001 0.00002 -0.00007 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00003 0.00027 0.00033 0.00027 0.00048 0.00054 0.00048 -0.00009 -0.00006 -0.00017 -0.00015 -0.00014 -0.00012 0.00002 0.00001 -0.00005 0.00005 0.00005 -0.00002 0.00010 0.00010 0.00003 0.00001 0.00010 -0.00001 0.00008 -0.00004 0.00000 -0.00002 0.00002 -0.00032 -0.00033 -0.00030 -0.00031 -0.00021 -0.00021 0.00005 0.00005 -0.00003 -0.00003 0.00021 0.00024 0.00020 0.00030 0.00033 0.00029 0.00000 0.00005 -0.00003 0.00001 -0.00014 -0.00017 -0.00016 -0.00010 -0.00013 -0.00012 -0.00007 -0.00002 -0.00006 -0.00002 0.00004 -0.00001 -0.00001 -0.00005 0.00014 0.00002 0.00000 0.00014 0.00003 0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00010 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00014 -0.00016 -0.00014 -0.00007 0.00009 -0.00004 -0.00001 -0.00005 -0.00002 0.00004 0.00005 -0.00007 0.00002 -0.00011 0.00000 -0.00003 0.00012 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00010 0.00009 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00004 0.00002 0.00003 -0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00008 -0.00002 0.00010 -0.00007 -0.00013 -0.00107 -0.00099 -0.00102 -0.00065 -0.00057 -0.00060 0.00032 0.00037 0.00037 0.00041 0.00035 0.00040 0.00006 0.00005 -0.00002 0.00002 0.00001 -0.00006 0.00003 0.00002 -0.00005 -0.00001 -0.00002 -0.00006 -0.00007 0.00001 0.00018 0.00006 0.00023 0.00071 0.00065 0.00065 0.00059 0.00075 0.00069 0.00003 0.00003 0.00004 0.00004 0.00023 0.00025 0.00025 0.00023 0.00025 0.00024 -0.00003 0.00001 -0.00019 -0.00016 0.00165 0.00167 0.00173 0.00182 0.00184 0.00190 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 2.63087 1.88356 2.36759 2.77830 1.93274 1.93671 2.88171 2.98742 2.09421 2.08550 2.70602 2.70300 2.88256 2.08064 2.67878 2.87950 2.67763 2.87619 2.66517 2.07221 2.66387 2.07258 2.09279 2.08829 2.08507 2.08557 2.09204 2.08930 2.07087 1.91308 2.00199 1.98498 1.98471 2.02371 1.93053 1.93366 1.84180 1.86113 1.86402 2.09507 2.09993 2.08819 1.98861 1.86994 1.90162 1.91352 1.90658 1.88045 2.08204 2.13167 2.06930 2.08532 2.13226 2.06561 2.11388 2.07796 2.09131 2.11201 2.07889 2.09229 1.94791 1.96341 1.92612 1.87023 1.87206 1.88013 1.93031 1.94566 1.96454 1.86824 1.87825 1.87255 2.08476 2.09910 2.09927 2.13924 1.95939 2.18448 -0.04180 3.08701 1.10145 -3.06211 -1.03227 -1.22513 0.89449 2.92433 -1.85729 1.28282 2.33022 -0.81286 0.26661 -2.87647 3.05390 0.95864 -1.09828 -1.08622 3.10170 1.04478 0.89185 -1.20342 3.02285 3.12157 -0.04087 -0.01854 3.10220 -3.12927 0.00797 0.01084 -3.13511 2.29076 -0.86401 -1.82619 1.30223 0.24695 -2.90782 0.00995 -3.14071 -3.11154 0.02098 -1.07809 1.02489 3.12521 2.04280 -2.13740 -0.03709 0.00577 -3.13613 -3.13163 0.00966 2.81130 -1.39548 0.70969 -0.33461 1.74180 -2.43622 0.00652 3.13655 -3.12594 0.00409 -0.01449 3.13866 3.12741 -0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.003336 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.789443e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 29 14 6 27 28 5 6 15 16 7 8 14 17 9 11 10 12 13 18 13 19 20 21 22 23 24 25 26 1.3921 0.9967 1.2529 1.4701 1.0227 1.0248 1.525 1.5809 1.1082 1.1036 1.432 1.4304 1.5254 1.101 1.4175 1.5238 1.417 1.522 1.4103 1.0966 1.4097 1.0968 1.1075 1.1051 1.1034 1.1036 1.1071 1.1056 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 27 5 5 5 6 6 15 4 4 7 3 3 3 4 4 14 5 5 9 5 5 10 7 7 13 8 8 13 7 7 7 20 20 21 8 8 8 23 23 24 9 9 10 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 27 28 28 6 15 16 15 16 16 7 8 8 4 14 17 14 17 17 9 11 11 10 12 12 13 18 18 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 26 26 2 6 6 109.6192 114.7145 113.7386 113.7199 115.9453 110.6138 110.7912 105.5305 106.6365 106.7981 120.0361 120.3208 119.6431 113.9451 107.1399 108.9565 109.6297 109.237 107.7425 119.2932 122.1342 118.5622 119.4793 122.1751 118.3452 121.1162 119.0581 119.8237 121.0101 119.1114 119.8785 111.6085 112.4967 110.3601 107.1538 107.26 107.722 110.5993 111.4754 112.5633 107.0419 107.6174 107.2865 119.4478 120.2699 120.279 122.5743 112.2659 125.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 27 27 27 28 28 28 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 3 3 4 4 17 17 5 5 11 11 5 5 5 9 9 9 5 5 12 12 5 5 5 10 10 10 7 7 18 18 8 8 19 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 14 14 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 14 14 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 2 6 4 14 17 4 14 17 7 8 7 8 7 8 3 14 17 3 14 17 3 14 17 9 11 9 11 10 12 10 12 1 2 1 2 1 2 13 18 13 18 20 21 22 20 21 22 13 19 13 19 23 24 25 23 24 25 10 26 10 26 9 26 9 -2.391 176.8798 63.17 -175.3894 -59.0863 -70.1573 51.2834 167.5864 -106.4332 73.4786 133.491 -46.5972 15.2555 -164.8327 174.9722 54.9229 -62.9259 -62.2368 177.7139 59.8651 51.0974 -68.9519 173.1993 178.8537 -2.3407 -1.0587 177.7469 -179.2943 0.446 0.6179 -179.6419 131.21 -49.5415 -104.67 74.5785 14.1065 -166.6451 0.568 -179.9515 -178.2803 1.2001 -61.7833 58.7079 179.047 117.0306 -122.4782 -2.1391 0.332 -179.6871 -179.4182 0.5627 160.9811 -80.0512 40.563 -19.2758 99.6919 -139.694 0.3732 179.7102 -179.1033 0.2337 -0.8297 179.8333 179.1895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:11,12,13,9,10,4,7,8,5,6,14,3,1,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s8;s7;s8;s9s10;s1s2s6;s4;s4;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240651 0.000000 3.315485 3.023634 0.000000 3.458959 3.087947 2.550615 0.000000 3.549566 3.600764 3.870611 1.505144 0.000000 2.368906 2.481853 1.482177 1.545357 2.531787 0.000000 4.009740 3.656466 4.829332 2.535684 1.411643 3.527442 0.000000 3.993851 4.695846 4.563991 2.525708 1.412197 3.216852 2.437604 0.000000 4.775486 4.771876 6.106888 3.820536 2.435629 4.718168 1.404532 2.800730 0.000000 4.763237 5.602032 5.900922 3.814667 2.438242 4.493109 2.806736 1.402503 2.416744 0.000000 4.387053 3.232776 4.913737 2.968635 2.539960 3.888091 1.494869 3.823457 2.491719 4.300943 0.000000 4.347993 5.331959 4.338012 2.939266 2.535581 3.265179 3.821199 1.497212 4.297536 2.495166 5.075519 0.000000 5.108951 5.633172 6.558569 4.318068 2.812999 5.110800 2.430273 2.426248 1.394342 1.395376 3.782617 3.784484 0.000000 1.370282 1.208608 2.403336 2.510089 3.015699 1.526939 3.475329 3.869249 4.563554 4.868296 3.550231 4.305581 5.158705 0.000000 4.348673 4.106367 2.784020 1.110378 2.147832 2.179706 3.315230 2.744496 4.488285 4.088911 3.835852 2.727489 4.796258 3.470452 0.000000 3.958496 2.889469 2.808398 1.110198 2.168083 2.186705 2.650636 3.435878 4.044272 4.593268 2.494716 4.012125 4.833418 2.759303 1.759463 0.000000 2.360222 3.332589 2.128363 2.197841 2.758315 1.132697 3.938057 2.913370 4.911563 4.143488 4.630283 2.595611 4.995909 2.173839 2.558273 3.120739 0.000000 5.451190 5.226495 6.925312 4.695216 3.421321 5.580916 2.161955 3.888748 1.088027 3.400645 2.682815 5.385469 2.152108 5.230538 5.413064 4.731726 5.869079 0.000000 5.431330 6.527877 6.599662 4.686171 3.424098 5.239746 3.894328 2.162090 3.400378 1.087601 5.388411 2.690947 2.153152 5.697247 4.817537 5.550808 4.698759 4.295093 0.000000 5.102208 3.731254 4.923603 2.967084 2.883368 4.116640 2.157156 4.204171 3.218462 4.824633 1.098314 5.318182 4.430616 4.069823 3.610133 2.219146 4.957817 3.432099 5.893663 0.000000 3.704955 2.220152 4.337058 2.929735 2.864903 3.435829 2.162263 4.195056 3.244831 4.832241 1.105407 5.299065 4.452480 2.780244 3.940932 2.398611 4.288592 3.470414 5.901303 1.775259 0.000000 5.095471 3.933281 5.952000 4.056942 3.461569 4.919622 2.169544 4.607028 2.598012 4.810416 1.097711 5.965932 3.991155 4.397074 4.909176 3.573952 5.624542 2.319617 5.874280 1.763373 1.762938 0.000000 5.023643 6.266481 5.309295 4.027680 3.457670 4.258943 4.606827 2.169984 4.809485 2.602381 5.966346 1.098185 3.995888 5.201761 3.800487 5.096051 3.445595 5.874353 2.330644 6.271027 6.236377 6.775644 0.000000 3.648834 4.839871 3.605768 2.858850 2.834961 2.641697 4.170312 2.157389 4.817786 3.254508 5.271583 1.103479 4.454807 3.707270 2.775631 3.965797 1.724834 5.886854 3.496076 5.568879 5.263622 6.217799 1.766594 0.000000 5.093481 5.757891 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4.731101 5.041804 5.321498 4.625242 5.233020 5.461496 1.983119 5.226745 4.614229 3.354918 5.553969 5.999079 5.446550 3.853900 5.158236 5.854850 4.588345 6.021401 6.219357 4.993575 4.486217 0.000000 0.9867255 0.5494753 0.4531911 -9.90517 -9.90374 -9.90348 -9.90187 -9.89305 -9.89031 -9.88937 -9.88925 -9.87560 -1.03707 -0.94944 -0.82720 -0.78601 -0.71588 -0.71017 -0.67050 -0.63616 -0.61007 -0.60436 -0.54382 -0.51486 -0.51333 -0.48537 -0.44511 -0.43888 -0.42958 -0.41809 -0.40125 -0.39240 -0.38270 -0.37056 -0.36539 -0.36226 -0.35580 -0.35381 -0.34891 -0.33230 -0.32191 -0.31528 -0.30065 -0.29006 -0.28398 -0.27617 -0.23927 -0.21547 -0.20758 -0.19019 -0.04450 -0.02960 -0.02179 0.04226 0.05536 0.07933 0.09800 0.10244 0.10844 0.12325 0.13076 0.13462 0.14023 0.14808 0.15385 0.15760 0.16152 0.16479 0.17098 0.18513 0.19084 0.19228 0.19449 0.20311 0.21674 0.22715 0.25145 0.25392 0.26858 0.27587 0.29526 0.30423 0.30872 0.31792 0.32552 0.33155 0.34264 0.35532 0.37151 0.37765 0.38360 0.39520 0.39817 0.40446 0.40737 0.41417 0.42010 0.43945 0.44678 0.45780 0.46629 0.46917 0.48842 0.49421 0.51196 0.52502 0.53637 0.53869 0.55035 0.57791 0.58753 0.59505 0.61535 0.64194 0.65654 0.67531 0.69443 0.69913 0.74956 0.76009 0.78095 0.79324 0.80899 0.82265 0.83481 0.87320 0.90722 0.92733 0.94001 0.95812 0.96601 0.97645 0.99783 1.01054 1.03263 1.04999 1.07747 1.10857 1.11885 1.14220 1.17258 1.19228 1.21193 1.22823 1.24661 1.26857 1.28980 1.31282 1.34926 1.39293 1.47084 1.51899 1.64833 1.72441 22.31663 22.43273 22.55990 22.60713 22.61492 22.64447 22.66596 22.68707 22.71772 22.72817 22.83689 31.48063 41.46085 41.54856 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85940 0.95412 0.87270 1.24695 1.16677 1.04922 0.49302 0.37985 0.24897 1.13244 0.85922 0.97225 0.83437 1.04043 1.11006 1.26451 0.33986 0.24832 0.42307 1.15937 0.83101 0.84199 0.78688 0.99659 0.94701 1.12297 0.28631 0.14209 0.42196 1.17423 0.81406 0.71677 0.73097 0.88143 0.92946 0.87964 0.13895 0.20828 0.15614 1.17431 0.81380 0.74747 0.43574 0.88022 0.91185 0.82258 -0.05801 -0.08429 0.10872 1.17436 0.81404 0.73341 0.59053 0.82613 0.86118 0.90301 0.06456 0.15487 0.09126 1.17437 0.81387 0.75734 0.37954 0.89545 0.90791 0.79227 -0.03488 -0.17626 0.15850 1.17435 0.81385 0.75635 0.37471 0.90421 0.89376 0.80294 -0.08888 -0.08965 0.10705 1.17436 0.81402 0.75271 0.52991 0.89621 0.92857 0.80708 0.11346 0.21670 0.22477 1.17435 0.81402 0.75213 0.53492 0.90305 0.92029 0.81137 0.14965 0.15876 0.24202 1.17413 0.81422 0.71907 0.75347 0.93259 0.90712 0.91713 0.22966 0.22844 0.21428 1.17416 0.81424 0.72225 0.73747 0.93472 0.89004 0.92389 0.25481 0.16423 0.23087 1.17438 0.81410 0.75566 0.51111 0.91144 0.91695 0.79580 0.15232 0.00128 0.19564 1.17462 0.81381 0.81526 0.20538 0.74012 0.90694 0.80376 0.15365 0.11820 0.07092 0.51116 0.26934 0.51163 0.23958 0.50525 0.25288 0.52093 0.24088 0.52129 0.24261 0.51274 0.26229 0.50508 0.20970 0.51501 0.25246 0.51401 0.24740 0.51492 0.25890 0.51198 0.26027 0.52001 0.25265 0.50964 0.22015 0.50589 0.22323 0.47240 0.15271 0.9004 -1.2145 -0.7133 1.6717 -88.8017 -77.0587 -80.3394 2.2619 5.5745 5.1382 -6.7351 5.0079 1.7272 2.2619 5.5745 5.1382 38.9168 7.0159 2.1149 9.6850 3.5837 -4.6250 -17.6418 16.5722 -5.8787 -20.0275 -2049.9528 -1014.7600 -486.4604 -64.4846 153.5631 -38.4110 82.9109 20.6539 117.7541 -508.5466 -400.5634 -247.6128 67.0855 29.4776 -56.9361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:11,12,13,9,10,4,7,8,5,6,14,3,1,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s8;s7;s8;s9s10;s1s2s6;s4;s4;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320731 0.000000 3.492742 2.887597 0.000000 3.394945 3.189375 2.558725 0.000000 3.408658 3.742812 3.930513 1.524954 0.000000 2.423686 2.469326 1.470140 1.580890 2.633286 0.000000 3.901329 3.842136 4.843477 2.561661 1.431974 3.627591 0.000000 3.792811 4.810322 4.703872 2.563957 1.430385 3.344133 2.474406 0.000000 4.614565 4.941129 6.149179 3.857498 2.458934 4.832799 1.417549 2.833113 0.000000 4.532286 5.719745 6.044000 3.859700 2.459380 4.630527 2.835980 1.416951 2.435374 0.000000 4.419885 3.501153 4.873998 3.006398 2.587202 3.984982 1.523762 3.888224 2.529179 4.358547 0.000000 4.184210 5.435371 4.567816 3.010886 2.584804 3.411505 3.887491 1.522030 4.354278 2.524320 5.171609 0.000000 4.898653 5.779821 6.664813 4.372212 2.847345 5.250283 2.462691 2.460279 1.410349 1.409657 3.839856 3.834539 0.000000 1.392123 1.252877 2.410412 2.538986 3.049718 1.525438 3.544492 3.873993 4.611746 4.871005 3.704980 4.315840 5.185453 0.000000 4.250818 4.174817 2.780449 1.108204 2.177971 2.159977 3.362952 2.792026 4.554632 4.156538 3.882686 2.792682 4.880453 3.461595 0.000000 3.930278 3.012979 2.712307 1.103607 2.176742 2.171672 2.658664 3.465753 4.067778 4.627274 2.505607 4.078669 4.875499 2.809969 1.775661 0.000000 2.417352 3.302695 2.103611 2.204181 2.912020 1.101016 4.110704 3.126947 5.127191 4.395017 4.777233 2.794190 5.251992 2.136080 2.474974 3.080189 0.000000 5.322077 5.408054 6.942596 4.732368 3.449532 5.691064 2.172987 3.929658 1.096568 3.429726 2.705568 5.450754 2.174819 5.294356 5.481298 4.753405 6.083251 0.000000 5.193362 6.634446 6.775080 4.734989 3.449793 5.382233 3.932708 2.173196 3.430401 1.096766 5.455088 2.700254 2.174951 5.691724 4.885129 5.590455 4.957686 4.337180 0.000000 5.168808 4.043937 4.889861 3.025538 2.933190 4.220559 2.188880 4.261992 3.253319 4.871742 1.107457 5.409189 4.480321 4.260582 3.673380 2.280088 5.076586 3.454273 5.945587 0.000000 3.840159 2.515585 4.276743 2.963315 2.925994 3.531139 2.198099 4.283058 3.293151 4.915873 1.105074 5.421667 4.529383 2.980642 3.968940 2.376461 4.433898 3.500353 5.997506 1.780324 0.000000 5.126523 4.217076 5.918383 4.093853 3.489141 5.020699 2.170063 4.644292 2.594301 4.830261 1.103372 6.037500 4.003980 4.556352 4.958245 3.598782 5.783888 2.299368 5.903528 1.780171 1.783517 0.000000 5.089512 6.492155 5.635568 4.064966 3.469531 4.507970 4.631542 2.171762 4.830349 2.619628 6.014064 1.103629 4.020934 5.363492 3.762749 5.102420 3.826121 5.902950 2.348178 6.249323 6.369600 6.796128 0.000000 3.578064 5.131752 4.246777 3.261614 3.054017 3.120969 4.353884 2.185392 4.872422 3.132005 5.563228 1.107071 4.390918 3.914792 3.196950 4.363340 2.238582 5.950282 3.254263 5.915874 5.610497 6.448200 1.777569 0.000000 4.671722 5.557772 4.179905 2.768613 2.821890 3.291681 4.206658 2.197792 4.905939 3.376183 5.296533 1.105601 4.587276 4.501818 2.163540 3.770340 2.788106 5.984151 3.639299 5.318683 5.533028 6.254100 1.782960 1.781957 0.000000 5.751703 6.722525 7.738935 5.468061 3.943202 6.310886 3.454039 3.452095 2.179019 2.178493 4.707748 4.702533 1.095858 6.162719 5.956663 5.951144 6.265605 2.508110 2.508573 5.367250 5.425478 4.672903 4.698983 5.237703 5.513593 0.000000 4.328849 3.888496 1.022746 2.861359 4.305962 2.112961 5.362383 4.939028 6.668455 6.339734 5.473369 4.560299 7.090738 3.346291 2.668726 3.079575 2.457706 7.519503 6.993888 5.334174 5.013102 6.555407 5.561278 4.316830 3.956471 8.174041 0.000000 3.878310 2.594857 1.024847 2.901669 4.281090 2.103493 4.940251 5.279876 6.303248 6.570830 4.649540 5.363807 7.012118 2.594943 3.270171 2.650736 2.981906 6.973650 7.399471 4.595305 3.931346 5.637330 6.453298 5.128429 4.979554 8.084607 1.714525 0.000000 0.996728 2.404536 4.247784 4.166449 4.047602 3.291389 4.232278 4.494868 4.793879 5.031831 4.592623 5.053631 5.167887 1.965521 5.109999 4.546128 3.404191 5.331374 5.707281 5.460527 3.930776 5.122972 5.908907 4.477531 5.604679 5.916212 5.158132 4.463475 0.000000 0.9704364 0.5308468 0.4463767 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6228 LenP2D= 21246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.04D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.213758558050 -632.262626426556 -0.048867868506 -632.458675501378 -0.196049074822 -631.666777328363 0.791898173016 -632.455453509037 -0.788676180674 -632.544634825460 -0.089181316423 -632.545285719565 -0.000650894105 -632.545451189118 -0.000165469553 -632.545475328733 -0.000024139615 -632.545478655998 -0.000003327266 -632.545594307403 -0.000115651404 -632.545594571375 -0.000000263973 -632.545594524303 0.000000047072 -632.545594667797 -0.000000143494 -632.545594682486 -0.000000014688 -632.545594682951 -0.000000000465 -632.545594683025 -0.000000000074 -632.545594683027 -0.000000000002 -632.545594683 18 6.301010137740e+02 -3.307588668561e+03 1.128837812224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54257072e-01 -4.77829930e-01 -2.80639877e-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 8 8 7 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 0.009975691 -0.008252716 0.026533859 -0.032307295 0.047882476 -0.036980575 0.003907108 0.000666852 0.001980158 -0.000109252 -0.002354623 -0.012391773 0.002364782 0.001425957 -0.004131283 -0.004775392 -0.009786594 0.005625895 0.001804948 0.006929417 -0.000549908 0.003600930 -0.003958058 0.004581450 0.001069615 0.004108416 0.000033324 0.002446507 -0.002067296 0.002161379 -0.012350915 0.008616315 -0.002777552 -0.002351967 -0.010145271 0.003786096 0.011571110 0.004714167 0.003807859 0.026056738 -0.042970605 0.027299831 -0.002340554 -0.001936950 0.003710813 -0.000833145 -0.000935000 0.004903770 -0.013653900 0.015169475 -0.011168963 0.000320202 0.005218104 -0.001405338 0.003060574 -0.004133424 0.002646923 -0.002204192 -0.001293933 -0.005627362 -0.000337452 -0.000194281 -0.002669242 0.004545909 0.002389817 0.000280177 0.003619338 0.000461905 0.001333385 0.002146399 -0.004200064 -0.000289990 -0.002344920 -0.004164639 -0.004501180 0.004361977 0.001815245 0.001388005 0.001004313 -0.013460095 -0.000033174 -0.006702493 0.009348532 -0.003923118 -0.001544665 0.001106870 -0.003623466 0.047882476 0.011263903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.558920797105 -632.558945080115 -0.000024283009 -632.558944796868 0.000000283246 -632.558945274801 -0.000000477933 -632.558945287314 -0.000000012513 -632.558945306906 -0.000000019592 -632.558945307541 -0.000000000634 -632.558945307589 -0.000000000048 -632.558945307578 0.000000000011 -632.558945308 9 6.294093759867e+02 -3.284682652881e+03 1.117845791772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 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 -18.815619 -18.770425 -13.982636 -10.039644 -9.952118 -9.910245 -9.909439 -9.907570 -9.905046 -9.897985 -9.894639 -9.894339 -9.892224 -9.883853 -1.021518 -0.940709 -0.818211 -0.776969 -0.707083 -0.704007 -0.666508 -0.632961 -0.607331 -0.601104 -0.542625 -0.512072 -0.511639 -0.483854 -0.440082 -0.430930 -0.426393 -0.420414 -0.397756 -0.388098 -0.379403 -0.372150 -0.361422 -0.358386 -0.353218 -0.352024 -0.347998 -0.335264 -0.322924 -0.319511 -0.298763 -0.289442 -0.285271 -0.277287 -0.238336 -0.213455 -0.207275 -0.183457 -0.055977 -0.033105 -0.025790 0.037230 0.057038 0.084221 0.093378 0.099441 0.102711 0.124493 0.126596 0.130357 0.141581 0.144817 0.148592 0.154636 0.157325 0.161928 0.169765 0.178066 0.181379 0.185552 0.193653 0.198963 0.214228 0.225990 0.245838 0.249850 0.266017 0.271768 0.281138 0.287014 0.300002 0.311170 0.318820 0.328588 0.338438 0.345705 0.360233 0.369781 0.374023 0.380773 0.388180 0.392424 0.403100 0.411184 0.414033 0.428198 0.435062 0.451882 0.454407 0.460660 0.471517 0.489679 0.491690 0.505068 0.517052 0.534694 0.539775 0.573559 0.576985 0.591540 0.610010 0.633287 0.639508 0.652019 0.688000 0.693489 0.745833 0.765558 0.772229 0.792143 0.807383 0.812276 0.826185 0.844749 0.899150 0.917400 0.931457 0.953552 0.962553 0.980789 0.999648 1.002311 1.029356 1.048072 1.070552 1.093939 1.113218 1.131611 1.150541 1.179471 1.196139 1.205908 1.219570 1.234695 1.268476 1.319097 1.330842 1.369283 1.461656 1.524384 1.635360 1.735163 22.312916 22.420885 22.559716 22.602074 22.611039 22.631551 22.651521 22.674870 22.703623 22.711703 22.814908 31.478186 41.456678 41.547165 29.115781 29.116991 22.049069 15.956782 15.958578 15.955360 15.955795 15.954817 15.955828 15.955620 15.954681 15.954837 15.955804 15.955437 2.512879 2.847390 1.766232 1.480027 1.527143 1.481075 1.631558 1.535653 1.513959 1.528320 1.782146 1.423247 1.503129 1.263804 1.074635 1.292313 1.288224 2.234335 1.523115 1.493670 1.459950 1.083346 1.019627 1.273685 1.324680 1.368104 1.399024 1.734784 1.240947 1.483588 1.091643 1.462807 1.489896 2.281503 2.379727 1.273836 1.180807 1.658499 2.312082 1.424764 1.436664 1.568127 1.230925 1.219690 1.407449 1.356871 1.174606 1.399383 1.512759 1.137637 1.057036 1.119879 1.641582 1.286883 1.226019 1.156311 1.429289 1.314521 1.412758 1.312170 1.307545 1.390899 1.322993 1.174791 1.122191 1.636766 1.411677 1.629903 1.471157 1.624261 1.365576 1.513444 1.781514 1.468848 1.640063 1.806927 1.709756 1.517616 2.298701 2.204715 1.960070 2.235789 1.902085 1.929987 1.722223 1.956373 2.058781 2.380932 1.600624 1.815601 2.273402 2.455222 2.432422 2.000858 1.840294 2.441288 1.839709 2.112941 2.235687 2.318129 2.271883 3.015209 2.412463 2.235779 2.488829 2.162949 2.646911 2.356856 2.416723 2.517373 2.574555 2.761642 2.739250 2.661948 2.962902 2.901551 2.987313 3.094316 2.936111 2.678756 2.867891 2.959987 2.943458 2.709431 2.847515 2.692351 2.877493 2.722755 2.647777 2.771499 2.894984 2.728707 2.774806 2.906650 2.708472 3.087552 2.801015 2.816199 2.919160 3.402679 4.576414 5.244295 57.413396 57.404665 57.410802 57.409696 57.397586 57.397012 57.392881 57.391418 57.392721 57.396378 57.386213 80.072827 105.853755 105.840693 6.294093759867D+02 PT3092.500S Sat Jan 6 09:29:09 2018 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 O O N 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 -0.403321 -0.224539 -0.536173 -0.629921 0.247614 -0.213368 0.331890 0.351294 -0.457802 -0.460557 -0.890112 -0.846670 -0.228686 0.197330 0.219494 0.248794 0.241872 0.238189 0.236104 0.224973 0.285221 0.232523 0.238588 0.226184 0.227759 0.227332 0.270214 0.270878 0.374893 0.00000 -9.91024 -9.90944 -9.90757 -9.90505 -9.89798 -9.89464 -9.89434 -9.89222 -9.88385 -1.02152 -0.94071 -0.81821 -0.77697 -0.70708 -0.70401 -0.66651 -0.63296 -0.60733 -0.60110 -0.54262 -0.51207 -0.51164 -0.48385 -0.44008 -0.43093 -0.42639 -0.42041 -0.39776 -0.38810 -0.37940 -0.37215 -0.36142 -0.35839 -0.35322 -0.35202 -0.34800 -0.33526 -0.32292 -0.31951 -0.29876 -0.28944 -0.28527 -0.27729 -0.23834 -0.21346 -0.20727 -0.18346 -0.05598 -0.03311 -0.02579 0.03723 0.05704 0.08422 0.09338 0.09944 0.10271 0.12449 0.12660 0.13036 0.14158 0.14482 0.14859 0.15464 0.15732 0.16193 0.16976 0.17807 0.18138 0.18555 0.19365 0.19896 0.21423 0.22599 0.24584 0.24985 0.26602 0.27177 0.28114 0.28701 0.30000 0.31117 0.31882 0.32859 0.33844 0.34571 0.36023 0.36978 0.37402 0.38077 0.38818 0.39242 0.40310 0.41118 0.41403 0.42820 0.43506 0.45188 0.45441 0.46066 0.47152 0.48968 0.49169 0.50507 0.51705 0.53469 0.53977 0.57356 0.57699 0.59154 0.61001 0.63329 0.63951 0.65202 0.68800 0.69349 0.74583 0.76556 0.77223 0.79214 0.80738 0.81228 0.82618 0.84475 0.89915 0.91740 0.93146 0.95355 0.96255 0.98079 0.99965 1.00231 1.02936 1.04807 1.07055 1.09394 1.11322 1.13161 1.15054 1.17947 1.19614 1.20591 1.21957 1.23470 1.26848 1.31910 1.33084 1.36928 1.46166 1.52438 1.63536 1.73516 22.31292 22.42088 22.55972 22.60207 22.61104 22.63155 22.65152 22.67487 22.70362 22.71170 22.81491 31.47819 41.45668 41.54717 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 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 -18.81562 -18.77042 -13.98264 -10.03964 -9.95212 -9.91024 -9.90944 -9.90757 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6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85933 0.95758 0.88573 1.23300 1.15076 1.05799 0.47451 0.36926 0.28014 1.13253 0.85915 0.97496 0.85802 1.03918 1.10682 1.23083 0.33671 0.28204 0.43307 1.15925 0.83122 0.82750 0.76962 0.98835 0.96229 1.14040 0.28348 0.15900 0.45291 1.17429 0.81405 0.71955 0.72679 0.86964 0.92760 0.87108 0.13058 0.20715 0.16521 1.17437 0.81384 0.74634 0.47627 0.86932 0.89897 0.81690 -0.04727 -0.09715 0.11539 1.17436 0.81407 0.73490 0.58582 0.82408 0.88155 0.88798 0.03313 0.16528 0.09460 1.17442 0.81391 0.75561 0.41044 0.88145 0.89493 0.79224 -0.02635 -0.16625 0.15242 1.17441 0.81388 0.75468 0.41729 0.89169 0.88436 0.79748 -0.07611 -0.09461 0.11953 1.17439 0.81405 0.75232 0.54220 0.88507 0.92167 0.80634 0.10516 0.20905 0.22420 1.17439 0.81405 0.75186 0.54583 0.89495 0.91379 0.80723 0.14022 0.13788 0.23772 1.17418 0.81426 0.71967 0.75369 0.92367 0.90255 0.90806 0.22814 0.22951 0.21096 1.17419 0.81429 0.72201 0.73896 0.93313 0.87688 0.92089 0.26026 0.16627 0.22669 1.17441 0.81414 0.75490 0.52270 0.90147 0.90921 0.79618 0.15247 0.01513 0.19852 1.17471 0.81383 0.81586 0.23319 0.73441 0.88878 0.78755 0.14575 0.12110 0.08439 0.51252 0.27407 0.51457 0.24405 0.51700 0.22344 0.51726 0.25286 0.51720 0.25465 0.50875 0.26531 0.50688 0.22405 0.51270 0.25853 0.51152 0.25741 0.50874 0.25001 0.51097 0.27276 0.51647 0.25950 0.50168 0.22342 0.49560 0.21488 0.47228 0.14951 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 O O N 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 -0.400689 -0.253304 -0.574022 -0.605923 0.233019 -0.195765 0.317175 0.317403 -0.434452 -0.417920 -0.864683 -0.833556 -0.239129 0.200436 0.213417 0.241380 0.259566 0.229881 0.228153 0.225937 0.269070 0.228772 0.231068 0.241246 0.216271 0.224025 0.274903 0.289519 0.378204 0.00000 3.74720571e-01 -4.24821210e-01 -2.35406486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9524 -1.0798 -0.5983 1.5592 -89.2651 -77.1215 -80.1246 3.0883 6.3026 4.0610 -7.0947 5.0489 2.0458 3.0883 6.3026 4.0610 40.0720 10.8575 0.1541 10.3868 0.7697 -8.0637 -17.3250 16.5180 -7.7736 -16.3902 -2105.6397 -1013.4704 -519.2740 -64.2689 148.0738 -49.7783 86.2678 0.7148 118.2488 -516.7844 -419.2144 -252.8124 58.0989 26.4222 -50.0192 0 -632.5589453 6.88E-9 1.329E-5 -5.2747466,3.7537548,1.5209919,2.2960715,4.6858563,3.0192546 C01 [X(C11H15N1O2)] 0.3747206 -0.4248212 -0.2354065 @ 0.000023032 -0.000002341 0.000041334 0.000000102 0.000012042 0.000003722 -0.000031369 -0.000010928 -0.000003555 -0.000010603 -0.000010552 0.000007736 0.000006447 -0.000003442 0.000002251 0.000050044 0.000040168 0.000008157 -0.000002669 -0.000006332 -0.000002706 -0.000001275 0.000001119 0.000009839 0.000000600 -0.000002607 -0.000000299 -0.000004975 0.000001779 0.000000482 -0.000004694 0.000004697 -0.000015796 -0.000020524 0.000005757 -0.000006427 -0.000000743 -0.000000751 -0.000001147 -0.000025537 -0.000022164 -0.000060819 0.000001975 -0.000005359 0.000005408 0.000004928 -0.000003878 0.000002603 -0.000005745 -0.000004508 0.000006416 0.000002214 -0.000002418 -0.000004040 -0.000001627 0.000000146 0.000004688 0.000006511 -0.000008628 -0.000003931 0.000005291 -0.000002774 0.000000070 0.000007422 -0.000006363 -0.000007984 0.000003043 -0.000000990 0.000010976 -0.000002989 0.000009120 0.000009115 0.000004258 -0.000000891 0.000007668 -0.000001253 0.000000027 0.000000216 0.000005574 -0.000004156 -0.000000940 -0.000000325 0.000006974 -0.000004427 -0.000007112 0.000017254 -0.000008611 178.12319999999994 AuxInfo=1/0/N:11,12,13,9,10,4,7,8,5,6,14,3,1,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s8;s7;s8;s9s10;s1s2s6;s4;s4;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228818 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:11,12,13,9,10,4,7,8,5,6,14,3,1,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s8;s7;s8;s9s10;s1s2s6;s4;s4;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21532.inp" -scrdir="/scratch/" chk=000228818-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 000228818 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 16 16 14 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 14.0030740 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 2 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 (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| 0.000279 0.000061 0.041399 0.012830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.835069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.8685514059 170 396 170 52 52 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:11,12,13,9,10,4,7,8,5,6,14,3,1,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s8;s7;s8;s9s10;s1s2s6;s4;s4;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320731 0.000000 3.492741 2.887596 0.000000 3.394945 3.189376 2.558725 0.000000 3.408658 3.742812 3.930513 1.524954 0.000000 2.423685 2.469326 1.470140 1.580890 2.633286 0.000000 3.901329 3.842136 4.843477 2.561660 1.431973 3.627590 0.000000 3.792812 4.810323 4.703873 2.563958 1.430385 3.344134 2.474405 0.000000 4.614565 4.941129 6.149179 3.857498 2.458935 4.832799 1.417549 2.833113 0.000000 4.532286 5.719745 6.044001 3.859700 2.459380 4.630527 2.835980 1.416951 2.435374 0.000000 4.419884 3.501153 4.873998 3.006397 2.587202 3.984982 1.523762 3.888223 2.529178 4.358547 0.000000 4.184210 5.435371 4.567816 3.010885 2.584804 3.411505 3.887490 1.522030 4.354278 2.524320 5.171608 0.000000 4.898654 5.779821 6.664813 4.372212 2.847345 5.250284 2.462691 2.460279 1.410349 1.409657 3.839856 3.834539 0.000000 1.392123 1.252877 2.410412 2.538985 3.049718 1.525438 3.544492 3.873993 4.611746 4.871006 3.704980 4.315840 5.185453 0.000000 4.250818 4.174818 2.780449 1.108205 2.177972 2.159977 3.362952 2.792027 4.554633 4.156538 3.882686 2.792682 4.880453 3.461595 0.000000 3.930277 3.012979 2.712307 1.103607 2.176742 2.171672 2.658664 3.465753 4.067778 4.627275 2.505607 4.078669 4.875499 2.809969 1.775662 0.000000 2.417352 3.302695 2.103611 2.204180 2.912020 1.101016 4.110703 3.126948 5.127191 4.395017 4.777233 2.794191 5.251992 2.136080 2.474973 3.080189 0.000000 5.322078 5.408055 6.942596 4.732368 3.449532 5.691064 2.172988 3.929658 1.096568 3.429725 2.705568 5.450754 2.174819 5.294357 5.481299 4.753405 6.083251 0.000000 5.193362 6.634446 6.775080 4.734988 3.449793 5.382233 3.932707 2.173195 3.430400 1.096766 5.455087 2.700254 2.174950 5.691724 4.885129 5.590455 4.957686 4.337180 0.000000 5.168808 4.043938 4.889861 3.025538 2.933191 4.220559 2.188880 4.261992 3.253320 4.871742 1.107457 5.409189 4.480321 4.260583 3.673381 2.280088 5.076586 3.454273 5.945586 0.000000 3.840159 2.515585 4.276743 2.963315 2.925994 3.531139 2.198099 4.283059 3.293152 4.915873 1.105075 5.421667 4.529383 2.980642 3.968941 2.376461 4.433898 3.500354 5.997506 1.780324 0.000000 5.126524 4.217077 5.918383 4.093853 3.489141 5.020699 2.170064 4.644292 2.594301 4.830261 1.103373 6.037499 4.003980 4.556353 4.958245 3.598782 5.783889 2.299368 5.903528 1.780171 1.783518 0.000000 5.089512 6.492155 5.635568 4.064966 3.469531 4.507970 4.631541 2.171762 4.830349 2.619628 6.014063 1.103630 4.020935 5.363493 3.762749 5.102420 3.826121 5.902950 2.348178 6.249323 6.369601 6.796128 0.000000 3.578064 5.131753 4.246778 3.261614 3.054016 3.120969 4.353883 2.185392 4.872422 3.132005 5.563228 1.107071 4.390918 3.914792 3.196950 4.363340 2.238583 5.950282 3.254262 5.915874 5.610497 6.448200 1.777569 0.000000 4.671722 5.557773 4.179906 2.768613 2.821890 3.291681 4.206657 2.197792 4.905939 3.376183 5.296532 1.105601 4.587276 4.501818 2.163540 3.770340 2.788106 5.984150 3.639298 5.318683 5.533028 6.254099 1.782960 1.781957 0.000000 5.751703 6.722526 7.738935 5.468061 3.943203 6.310887 3.454039 3.452095 2.179020 2.178492 4.707748 4.702533 1.095858 6.162720 5.956664 5.951144 6.265605 2.508110 2.508573 5.367250 5.425479 4.672903 4.698983 5.237703 5.513593 0.000000 4.328848 3.888497 1.022747 2.861359 4.305962 2.112961 5.362383 4.939029 6.668455 6.339734 5.473370 4.560298 7.090738 3.346291 2.668726 3.079575 2.457705 7.519503 6.993888 5.334175 5.013102 6.555407 5.561278 4.316830 3.956471 8.174041 0.000000 3.878309 2.594857 1.024846 2.901669 4.281090 2.103493 4.940250 5.279877 6.303248 6.570831 4.649540 5.363807 7.012118 2.594943 3.270171 2.650736 2.981906 6.973650 7.399470 4.595305 3.931346 5.637330 6.453298 5.128429 4.979555 8.084607 1.714525 0.000000 0.996729 2.404536 4.247785 4.166449 4.047601 3.291389 4.232277 4.494868 4.793878 5.031831 4.592623 5.053631 5.167887 1.965522 5.109999 4.546128 3.404192 5.331374 5.707280 5.460527 3.930776 5.122973 5.908907 4.477531 5.604679 5.916212 5.158133 4.463475 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:11,12,13,9,10,4,7,8,5,6,14,3,1,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s8;s7;s8;s9s10;s1s2s6;s4;s4;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9704365 0.5308468 0.4463766 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= 6555 NPrTT= 33235 LenC2= 6228 LenP2D= 21246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.04D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.235524907814 -632.247643760860 -0.012118853047 -632.436108974486 -0.188465213625 -631.680086520020 0.756022454465 -632.485730069390 -0.805643549370 -632.557546626334 -0.071816556944 -632.558640630890 -0.001094004555 -632.558796692090 -0.000156061201 -632.558811158829 -0.000014466739 -632.558812766650 -0.000001607821 -632.558891012616 -0.000078245966 -632.558891221314 -0.000000208698 -632.558891162271 0.000000059043 -632.558891336830 -0.000000174559 -632.558891352825 -0.000000015995 -632.558891353315 -0.000000000490 -632.558891353397 -0.000000000082 -632.558891353391 0.000000000005 -632.558891353 18 6.294097146363e+02 -3.284683050883e+03 1.117845893487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.43D+02 8.59D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 8.89D+01 2.43D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 1.83D-01 4.53D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 5.35D-05 6.53D-04. 51 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 8.29D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 6.93D-13 7.25D-08. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 4.77D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.341 1.247 141.367 -22.486 2.571 97.667 250.448 -5.663 275.630 -58.233 14.161 167.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1554.600S Sat Jan 6 09:35:43 2018 -18.81562 -18.77042 -13.98264 -10.03964 -9.95212 -9.91024 -9.90943 -9.90756 -9.90505 -9.89798 -9.89464 -9.89433 -9.89222 -9.88385 -1.02152 -0.94071 -0.81821 -0.77697 -0.70708 -0.70400 -0.66651 -0.63296 -0.60733 -0.60110 -0.54263 -0.51207 -0.51164 -0.48386 -0.44008 -0.43093 -0.42639 -0.42041 -0.39775 -0.38810 -0.37940 -0.37215 -0.36142 -0.35838 -0.35322 -0.35202 -0.34800 -0.33527 -0.32292 -0.31951 -0.29875 -0.28944 -0.28527 -0.27728 -0.23833 -0.21346 -0.20728 -0.18346 -0.05597 -0.03311 -0.02578 0.03723 0.05703 0.08422 0.09339 0.09944 0.10274 0.12451 0.12660 0.13037 0.14159 0.14481 0.14860 0.15464 0.15733 0.16194 0.16977 0.17807 0.18137 0.18555 0.19365 0.19897 0.21422 0.22599 0.24582 0.24985 0.26605 0.27177 0.28115 0.28702 0.30002 0.31122 0.31883 0.32858 0.33847 0.34571 0.36026 0.36977 0.37403 0.38079 0.38819 0.39245 0.40309 0.41120 0.41420 0.42819 0.43509 0.45188 0.45439 0.46068 0.47151 0.48972 0.49169 0.50506 0.51704 0.53470 0.53976 0.57358 0.57701 0.59155 0.61002 0.63328 0.63951 0.65203 0.68799 0.69348 0.74584 0.76558 0.77221 0.79217 0.80739 0.81228 0.82618 0.84475 0.89916 0.91740 0.93147 0.95355 0.96256 0.98079 0.99964 1.00231 1.02936 1.04807 1.07053 1.09395 1.11321 1.13159 1.15057 1.17950 1.19613 1.20589 1.21959 1.23469 1.26846 1.31910 1.33085 1.36930 1.46165 1.52439 1.63537 1.73517 22.31292 22.42089 22.55972 22.60208 22.61104 22.63156 22.65152 22.67487 22.70363 22.71171 22.81491 31.47818 41.45668 41.54717 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 O O N 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 -0.400726 -0.253325 -0.574016 -0.606072 0.232875 -0.195860 0.317518 0.317539 -0.434589 -0.418061 -0.864733 -0.833425 -0.239064 0.200612 0.213444 0.241418 0.259568 0.229912 0.228196 0.225912 0.269030 0.228765 0.231041 0.241185 0.216221 0.224000 0.274897 0.289525 0.378211 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 O O N C C C C C C C C C C C -0.022514 -0.253325 -0.009594 -0.151209 0.232875 0.063707 0.317518 0.317539 -0.204677 -0.189865 -0.141025 -0.144978 -0.015064 0.200612 0.00000 -3.12653976e-01 4.10433663e-01 -3.31750584e-01 1.46341197e+02 1.24721222e+00 1.41366949e+02 -2.24859763e+01 2.57089677e+00 9.76674483e+01 -12.8672 -10.5543 -5.7931 0.0004 0.0005 0.0007 26.8669 37.3844 57.1161 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 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