Gaussian 09 GINC-KIMIK2030 CBGUSER 000247352 EM64L-G09RevD.01 26-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,18,12,16,13,14,10,11,9,5,6,4,7,8,15,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:30O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6s7;s4;s5;s6;s10;s9;s9;s2s3s7;s11s12;s13;s14;s17s18;s10;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29209.inp" -scrdir="/scratch/" chk=000247352.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 000247352 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 18 19 8 15 15 29 30 5 7 9 6 10 8 11 8 15 13 14 12 20 16 21 16 22 17 23 18 24 25 19 26 19 27 28 1.2047 1.2244 1.3938 1.0096 1.0128 1.4981 1.3635 1.4628 1.4278 1.3796 1.5034 1.3763 1.5093 1.4769 1.4037 1.4089 1.4159 1.0896 1.4161 1.0906 1.3889 1.0911 1.3988 1.0976 1.3941 1.0896 1.0902 1.3964 1.0898 1.4013 1.0887 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 29 5 5 7 4 4 6 5 5 8 4 4 8 1 1 6 4 4 13 5 5 12 6 6 16 10 10 16 9 9 17 9 9 18 2 2 3 11 11 12 13 13 19 14 14 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 30 7 9 9 6 10 10 8 11 11 8 15 15 6 7 7 13 14 14 12 20 20 16 21 21 16 22 22 17 23 23 18 24 24 3 7 7 12 25 25 19 26 26 19 27 27 18 28 28 118.6894 122.0082 116.0216 108.9686 121.3715 129.6471 108.2366 131.2696 120.4661 107.7415 121.5864 130.6703 109.9968 127.8697 122.1282 127.7903 127.2303 104.9506 120.8432 119.4941 119.6624 118.0754 121.6996 120.2227 117.8285 121.3652 120.8061 121.2325 118.7826 119.9847 119.9325 119.9425 120.1087 120.0428 120.0127 119.9328 119.509 124.1199 116.3598 120.804 119.0254 120.1701 120.2317 119.5382 120.2254 120.1081 119.994 119.8973 120.0138 120.0964 119.8884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 7 7 9 9 5 5 9 9 5 5 7 7 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 15 15 4 4 8 8 4 4 14 14 4 4 13 13 5 5 20 20 6 6 21 21 10 10 22 22 9 9 23 23 9 9 24 24 13 13 26 26 14 14 27 27 3 3 3 3 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 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 7 2 7 6 10 6 10 8 15 8 15 13 14 13 14 8 11 8 11 12 20 12 20 1 7 1 7 16 21 16 21 1 6 1 6 2 3 2 3 17 23 17 23 18 24 18 24 16 22 16 22 12 25 12 25 11 25 11 25 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 7.3311 -173.8377 166.0531 -15.1157 -1.7825 176.2596 177.0326 -4.9253 3.1632 -176.0066 -175.5229 5.3073 132.0426 -48.1793 -49.4127 130.3654 -0.3447 179.2123 -178.6375 0.9196 -178.7559 0.6891 -0.9135 178.5316 -176.0352 2.1076 4.4623 -177.3949 -0.2815 179.8677 179.1622 -0.6885 174.8538 -3.3028 -5.9201 175.9233 29.7365 -149.0348 -149.3422 31.8864 -179.1626 2.306 1.0597 -177.4717 179.656 -1.5846 -0.5632 178.1961 0.3246 -179.8407 -179.129 0.7057 -0.3157 179.9298 179.536 -0.2186 0.3001 -179.9481 -179.5326 0.2192 -0.7357 -179.9482 177.7932 -1.4193 -0.261 179.4526 -179.0213 0.6923 -0.0911 -179.6696 179.1159 -0.4626 0.5908 -179.8299 -179.1231 0.4563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8450 LenP2D= 28194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.69D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.01053 0.01108 0.01404 0.01642 0.01667 0.01760 0.01776 0.01828 0.01925 0.01984 0.02048 0.02061 0.02070 0.02079 0.02098 0.02108 0.02117 0.02124 0.02126 0.02136 0.02176 0.02220 0.02985 0.03759 0.04461 0.05400 0.14927 0.15820 0.15924 0.15986 0.15998 0.15999 0.16000 0.16001 0.16009 0.16038 0.16087 0.21849 0.21991 0.21998 0.22580 0.22634 0.23662 0.24380 0.24638 0.24899 0.24941 0.25088 0.25262 0.26840 0.30064 0.31172 0.33557 0.33940 0.34143 0.34696 0.34738 0.34796 0.34839 0.34861 0.34892 0.34963 0.35203 0.36670 0.37353 0.40770 0.41517 0.41761 0.42119 0.44289 0.44748 0.45487 0.45751 0.45924 0.46299 0.46484 0.47075 0.47892 0.48146 0.49418 0.70492 0.79642 0.96295 RFO step: Lambda=-4.79869175D-07. 1 2 3 0.00135885 0.00000101 0.00000000 0.00000166 0.00000152 0.00000152 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 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 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 2.40263 2.40896 2.61199 1.92589 1.94410 2.84914 2.64672 2.78652 2.68445 2.65469 2.82818 2.64146 2.84454 2.83119 2.69094 2.69939 2.69331 2.06723 2.69057 2.06887 2.66833 2.07023 2.66298 2.06174 2.66230 2.06981 2.06940 2.67320 2.06937 2.67406 2.07000 2.07071 2.05177 2.10528 2.12552 1.89425 2.11240 2.27645 1.89784 2.29410 2.08949 1.87741 2.13693 2.26836 1.89075 2.24068 2.14849 2.19139 2.22814 1.86358 2.13449 2.07947 2.06909 2.06749 2.12078 2.09472 2.05819 2.10383 2.12113 2.11606 2.08117 2.08593 2.10167 2.08306 2.09844 2.10825 2.08726 2.08618 2.12329 2.16101 1.99888 2.09769 2.09425 2.09117 2.10320 2.08455 2.09530 2.09482 2.09076 2.09761 2.08877 2.09764 2.09676 0.00362 -3.14141 3.10818 -0.03685 -0.02875 3.04722 3.09965 -0.10757 0.04131 3.09730 -3.08543 -0.02944 2.38096 -0.74265 -0.77707 2.38250 0.00360 3.11471 -3.08136 0.02975 -3.10283 0.01721 -0.03281 3.08724 -3.10838 0.02080 0.06678 -3.08722 -0.00491 -3.13739 3.09877 -0.03371 3.08981 -0.03903 0.02830 -3.10053 0.13896 -2.99911 -3.09966 0.04545 -3.10639 0.03968 0.01732 -3.11978 3.13669 -0.06385 0.01240 3.09504 0.01272 -3.13592 -3.10766 0.02689 -0.01571 3.13906 3.11668 -0.01174 0.01192 3.14036 -3.12261 0.00583 -0.02888 3.13091 3.10819 -0.01521 -0.03068 3.10866 -3.11337 0.02598 0.01051 -3.12411 3.13380 -0.00083 0.01916 -3.12940 -3.12018 0.01445 0.00024 0.00001 -0.00018 -0.00007 0.00001 0.00009 0.00013 0.00005 0.00004 0.00011 -0.00012 0.00007 0.00003 0.00003 0.00011 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00004 -0.00005 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00007 -0.00004 -0.00002 0.00008 -0.00007 0.00003 0.00002 -0.00005 -0.00004 0.00010 -0.00007 -0.00008 0.00003 0.00005 -0.00003 0.00008 -0.00005 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00006 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 0.00000 -0.00003 -0.00004 0.00015 0.00012 -0.00006 0.00006 0.00003 0.00000 0.00002 -0.00013 -0.00014 0.00007 0.00013 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00012 -0.00001 0.00011 -0.00009 0.00007 0.00002 -0.00003 0.00008 -0.00008 0.00000 0.00003 -0.00004 0.00004 -0.00005 0.00001 -0.00004 0.00002 0.00002 0.00010 -0.00001 -0.00009 0.00005 0.00002 -0.00007 0.00002 -0.00008 0.00006 0.00001 0.00001 -0.00002 0.00004 -0.00008 0.00004 0.00003 0.00000 -0.00005 -0.00002 -0.00004 0.00007 -0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00015 -0.00007 -0.00010 -0.00002 -0.00049 -0.00096 -0.00026 -0.00073 0.00066 0.00073 0.00040 0.00047 -0.00072 -0.00117 -0.00043 -0.00088 0.00011 -0.00013 0.00051 0.00026 0.00029 0.00026 -0.00022 -0.00025 -0.00021 0.00029 0.00006 0.00055 -0.00012 -0.00012 -0.00042 -0.00042 -0.00009 -0.00060 -0.00016 -0.00066 -0.00007 -0.00015 0.00001 -0.00007 -0.00024 -0.00027 0.00021 0.00017 0.00027 0.00016 -0.00016 -0.00027 0.00004 -0.00001 0.00007 0.00002 -0.00006 0.00001 -0.00007 0.00000 0.00010 0.00003 0.00015 0.00008 -0.00011 -0.00008 -0.00008 -0.00005 0.00001 0.00000 0.00012 0.00011 -0.00004 0.00007 -0.00008 0.00003 0.00009 -0.00001 0.00010 -0.00001 0.00033 0.00006 -0.00041 -0.00009 0.00011 -0.00001 0.00008 0.00015 -0.00006 0.00016 -0.00043 0.00012 0.00032 0.00031 0.00014 -0.00003 -0.00009 -0.00002 -0.00007 -0.00003 0.00009 0.00001 0.00005 -0.00010 0.00007 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00012 -0.00019 0.00002 0.00010 0.00001 -0.00012 -0.00002 0.00008 -0.00007 0.00006 0.00006 -0.00011 -0.00026 0.00032 -0.00005 -0.00030 0.00014 0.00016 -0.00011 0.00010 0.00000 0.00001 -0.00006 0.00004 -0.00003 0.00006 -0.00003 0.00003 0.00006 -0.00009 -0.00005 -0.00003 0.00008 0.00003 0.00011 -0.00013 0.00000 -0.00019 0.00019 -0.00001 0.00004 -0.00003 0.00004 0.00003 -0.00007 0.00000 -0.00008 0.00008 -0.00001 -0.00005 0.00006 0.00025 0.00054 -0.00142 -0.00113 0.00061 0.00054 0.00006 0.00000 -0.00072 -0.00068 -0.00011 -0.00007 -0.00060 -0.00034 -0.00128 -0.00102 -0.00024 0.00006 -0.00019 0.00011 -0.00009 -0.00057 -0.00016 -0.00063 -0.00022 -0.00019 -0.00056 -0.00052 0.00008 -0.00006 0.00045 0.00031 0.00061 0.00058 0.00055 0.00052 0.00204 0.00175 0.00208 0.00179 0.00028 0.00041 0.00002 0.00015 -0.00050 -0.00029 -0.00025 -0.00004 0.00002 0.00018 0.00049 0.00065 -0.00022 -0.00036 -0.00008 -0.00022 0.00017 0.00032 0.00001 0.00016 0.00026 -0.00007 0.00013 -0.00020 0.00019 0.00037 -0.00003 0.00015 -0.00032 -0.00040 0.00001 -0.00006 0.00010 0.00017 -0.00009 -0.00001 0.00036 0.00011 -0.00041 -0.00012 0.00007 0.00014 0.00020 0.00009 0.00000 0.00020 -0.00043 0.00014 0.00019 0.00016 0.00021 0.00010 -0.00006 -0.00002 -0.00005 -0.00003 0.00010 0.00002 0.00008 -0.00012 0.00007 -0.00005 0.00002 0.00004 0.00001 0.00005 0.00000 0.00002 0.00001 -0.00019 0.00013 0.00001 0.00008 -0.00010 -0.00004 0.00016 -0.00015 0.00006 0.00009 -0.00015 -0.00022 0.00027 -0.00005 -0.00034 0.00016 0.00019 0.00000 0.00009 -0.00009 0.00006 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00007 -0.00010 -0.00001 -0.00011 0.00012 0.00006 0.00012 -0.00017 -0.00002 -0.00023 0.00026 -0.00004 0.00009 -0.00005 0.00006 0.00001 -0.00007 0.00001 -0.00008 0.00007 -0.00003 -0.00004 0.00007 0.00010 0.00047 -0.00152 -0.00115 0.00012 -0.00042 -0.00020 -0.00073 -0.00006 0.00005 0.00029 0.00040 -0.00132 -0.00151 -0.00171 -0.00189 -0.00013 -0.00007 0.00032 0.00038 0.00020 -0.00030 -0.00038 -0.00088 -0.00043 0.00010 -0.00050 0.00003 -0.00005 -0.00018 0.00003 -0.00010 0.00051 -0.00002 0.00039 -0.00015 0.00197 0.00160 0.00209 0.00172 0.00005 0.00014 0.00023 0.00033 -0.00023 -0.00013 -0.00041 -0.00030 0.00007 0.00018 0.00056 0.00067 -0.00028 -0.00035 -0.00014 -0.00022 0.00027 0.00035 0.00016 0.00024 0.00015 -0.00015 0.00005 -0.00025 0.00020 0.00037 0.00008 0.00026 -0.00036 -0.00033 -0.00006 -0.00003 0.00019 0.00015 0.00001 -0.00002 2.40299 2.40908 2.61158 1.92576 1.94417 2.84928 2.64692 2.78661 2.68444 2.65488 2.82776 2.64160 2.84473 2.83136 2.69115 2.69949 2.69325 2.06721 2.69051 2.06884 2.66843 2.07025 2.66306 2.06162 2.66237 2.06977 2.06942 2.67324 2.06938 2.67411 2.07001 2.07073 2.05178 2.10509 2.12565 1.89426 2.11248 2.27635 1.89780 2.29426 2.08934 1.87747 2.13702 2.26821 1.89053 2.24096 2.14845 2.19105 2.22831 1.86376 2.13449 2.07957 2.06900 2.06755 2.12074 2.09469 2.05819 2.10381 2.12115 2.11610 2.08124 2.08583 2.10165 2.08296 2.09856 2.10831 2.08738 2.08601 2.12327 2.16078 1.99913 2.09765 2.09434 2.09112 2.10326 2.08456 2.09523 2.09483 2.09068 2.09767 2.08874 2.09760 2.09683 0.00372 -3.14094 3.10666 -0.03800 -0.02863 3.04680 3.09945 -0.10830 0.04125 3.09735 -3.08514 -0.02904 2.37964 -0.74416 -0.77878 2.38061 0.00347 3.11464 -3.08104 0.03013 -3.10263 0.01691 -0.03318 3.08636 -3.10881 0.02090 0.06628 -3.08720 -0.00495 -3.13757 3.09880 -0.03381 3.09032 -0.03905 0.02869 -3.10068 0.14093 -2.99751 -3.09757 0.04717 -3.10635 0.03983 0.01755 -3.11946 3.13646 -0.06398 0.01199 3.09474 0.01278 -3.13574 -3.10710 0.02756 -0.01598 3.13870 3.11654 -0.01196 0.01218 3.14071 -3.12245 0.00607 -0.02873 3.13076 3.10824 -0.01546 -0.03049 3.10904 -3.11328 0.02624 0.01015 -3.12444 3.13374 -0.00085 0.01935 -3.12924 -3.12017 0.01443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000041 0.004952 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.682225e-07 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 18 18 19 8 15 15 29 30 5 7 9 6 10 8 11 8 15 13 14 12 20 16 21 16 22 17 23 18 24 25 19 26 19 27 28 1.2714 1.2748 1.3822 1.0191 1.0288 1.5077 1.4006 1.4746 1.4205 1.4048 1.4966 1.3978 1.5053 1.4982 1.424 1.4285 1.4252 1.0939 1.4238 1.0948 1.412 1.0955 1.4092 1.091 1.4088 1.0953 1.0951 1.4146 1.0951 1.4151 1.0954 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 15 29 5 5 7 4 4 6 5 5 8 4 4 8 1 1 6 4 4 13 5 5 12 6 6 16 10 10 16 9 9 17 9 9 18 2 2 3 11 11 12 13 13 19 14 14 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 30 7 9 9 6 10 10 8 11 11 8 15 15 6 7 7 13 14 14 12 20 20 16 21 21 16 22 22 17 23 23 18 24 24 3 7 7 12 25 25 19 26 26 19 27 27 18 28 28 117.558 120.6237 121.7831 108.5323 121.0314 130.4309 108.7382 131.442 119.7189 107.5676 122.4373 129.9672 108.3321 128.3817 123.0996 125.5574 127.6633 106.775 122.2973 119.145 118.5499 118.4584 121.5115 120.0186 117.9258 120.5405 121.5317 121.2413 119.2423 119.5152 120.4167 119.3507 120.232 120.7938 119.5914 119.5293 121.6556 123.8168 114.5273 120.1887 119.9918 119.8152 120.5045 119.4357 120.0516 120.0243 119.7916 120.184 119.6774 120.1857 120.1356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 30 30 7 7 9 9 5 5 9 9 5 5 7 7 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 15 15 4 4 8 8 4 4 14 14 4 4 13 13 5 5 20 20 6 6 21 21 10 10 22 22 9 9 23 23 9 9 24 24 13 13 26 26 14 14 27 3 3 3 3 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 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 15 15 15 15 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 7 2 7 6 10 6 10 8 15 8 15 13 14 13 14 8 11 8 11 12 20 12 20 1 7 1 7 16 21 16 21 1 6 1 6 2 3 2 3 17 23 17 23 18 24 18 24 16 22 16 22 12 25 12 25 11 25 11 25 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 0.2073 -179.9894 178.0855 -2.1112 -1.6472 174.5929 177.5968 -6.163 2.3667 177.462 -176.7822 -1.6869 136.4191 -42.5509 -44.5226 136.5074 0.2063 178.4599 -176.549 1.7047 -177.7792 0.9862 -1.8796 176.8857 -178.0969 1.1919 3.8262 -176.885 -0.2812 -179.7592 177.5463 -1.9317 177.0328 -2.2363 1.6217 -177.6475 7.962 -171.8364 -177.5976 2.604 -177.9833 2.2737 0.9925 -178.7505 179.7191 -3.6583 0.7103 177.3329 0.7287 -179.6749 -178.0556 1.5407 -0.9 179.8547 178.5725 -0.6728 0.6827 179.9293 -178.9125 0.334 -1.6548 179.3877 178.086 -0.8716 -1.7581 178.1133 -178.3828 1.4887 0.6024 -178.9985 179.5535 -0.0474 1.0977 -179.3013 -178.7732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,12,16,13,14,10,11,9,5,6,4,7,8,15,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:30O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6s7;s4;s5;s6;s10;s9;s9;s2s3s7;s11s12;s13;s14;s17s18;s10;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.193499 0.000000 2.873545 2.263439 0.000000 3.510532 3.048845 3.691177 0.000000 3.535960 4.442989 4.713588 1.498053 0.000000 2.435360 4.737608 4.404036 2.370947 1.427774 0.000000 2.435028 2.389345 2.439645 1.363518 2.330505 2.389356 0.000000 1.204663 3.699937 2.980511 2.354728 2.367893 1.503396 1.509316 0.000000 4.907955 3.197592 4.463100 1.462800 2.581766 3.755797 2.558172 3.791907 0.000000 4.797537 5.628942 6.076432 2.621794 1.379584 2.437050 3.679127 3.681423 3.178132 0.000000 3.140857 6.081666 5.581581 3.685952 2.447746 1.376346 3.747037 2.617544 4.990511 2.848283 0.000000 5.183038 6.814439 6.987208 3.853178 2.397247 2.770026 4.679227 4.250749 4.580675 1.415934 2.439042 0.000000 5.605427 2.793381 4.665631 2.493150 3.732120 4.792887 3.197815 4.593014 1.403745 4.328849 6.061697 5.716705 0.000000 5.844671 4.433192 5.497446 2.480737 3.109648 4.408845 3.665128 4.714450 1.408884 3.248230 5.475549 4.600269 2.431656 0.000000 3.039711 1.224411 1.393825 2.551993 3.776637 3.807156 1.476870 2.613442 3.205471 5.087897 5.123908 6.146427 3.324023 4.383306 0.000000 4.525465 7.004958 6.785902 4.259923 2.785528 2.391568 4.708801 3.850722 5.313183 2.444017 1.416149 1.388878 6.441996 5.536796 6.164289 0.000000 6.978194 3.850281 5.824939 3.771436 4.903711 6.082080 4.552578 5.960950 2.426282 5.257530 7.308842 6.656429 1.398836 2.799093 4.555027 7.544388 0.000000 7.166062 5.155492 6.500710 3.760676 4.449297 5.783169 4.886428 6.050474 2.428004 4.416123 6.830949 5.732094 2.801597 1.394115 5.368431 6.791218 2.422978 0.000000 7.658993 4.918906 6.645830 4.265105 5.195253 6.499035 5.248810 6.579578 2.802401 5.295277 7.641472 6.664682 2.423531 2.422184 5.442798 7.697338 1.396360 1.401258 0.000000 5.695613 5.840427 6.604666 2.947017 2.161108 3.437500 4.212740 4.527024 2.971617 1.089643 3.937737 2.178400 4.030641 2.743025 5.495088 3.426341 4.710484 3.678611 4.566114 0.000000 3.022967 6.582420 5.767900 4.523622 3.443503 2.155534 4.306156 2.931259 5.906162 3.938881 1.090608 3.427779 6.924009 6.460495 5.541647 2.185601 8.221612 7.834521 8.621301 5.028294 0.000000 6.270260 7.754684 8.040597 4.766726 3.381571 3.861060 5.701262 5.339632 5.286751 2.164008 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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 1.13243 0.85922 0.97341 0.83985 1.26041 1.17856 0.97130 0.33079 0.26011 0.34227 1.13241 0.85927 0.96617 0.85116 1.05729 1.31507 1.04672 0.23511 0.45471 0.33410 1.15915 0.83124 0.82918 0.73739 1.03684 0.96704 1.13584 0.27304 0.19590 0.46229 1.17442 0.81354 0.76102 0.49367 0.92980 0.93252 0.71680 -0.16097 -0.05937 0.22012 1.17432 0.81370 0.75272 0.45386 0.90342 0.94025 0.77552 -0.13590 -0.10810 0.22253 1.17429 0.81370 0.75089 0.44598 0.93771 0.90422 0.78985 -0.15067 -0.09001 0.22324 1.17425 0.81376 0.74377 0.50164 0.89350 0.92168 0.82450 -0.01782 -0.06803 0.25070 1.17454 0.81358 0.79101 0.32261 0.91521 0.90317 0.69196 0.25974 0.14845 0.16660 1.17428 0.81380 0.75285 0.43197 0.90123 0.85187 0.88502 -0.12259 0.09807 -0.10970 1.17433 0.81395 0.75252 0.56001 0.94432 0.93775 0.75368 0.14997 0.06784 0.22758 1.17436 0.81396 0.75425 0.57539 0.95697 0.93296 0.73579 0.13888 0.12986 0.21346 1.17440 0.81409 0.75836 0.51554 0.91763 0.94965 0.74530 -0.03752 0.16026 0.23744 1.17440 0.81390 0.75985 0.55354 0.90014 0.82708 0.88390 0.05383 0.16874 0.21047 1.17435 0.81394 0.75267 0.54705 0.92914 0.81702 0.88223 0.12409 0.18887 0.18518 1.17446 0.81390 0.78933 0.22300 0.85271 0.88933 0.77963 0.10475 0.12119 0.11343 1.17439 0.81412 0.75650 0.51991 0.94534 0.91694 0.75532 0.11434 -0.00744 0.23880 1.17438 0.81410 0.75514 0.52238 0.92168 0.82374 0.87947 0.10130 0.13567 0.12639 1.17437 0.81412 0.75399 0.51793 0.90902 0.83302 0.88422 0.00094 0.21731 0.14090 1.17440 0.81411 0.75765 0.52642 0.92755 0.82202 0.86489 0.14805 0.15383 0.04701 0.51631 0.20444 0.51477 0.20515 0.51715 0.24578 0.50425 0.19857 0.51916 0.21669 0.51725 0.24253 0.51811 0.24384 0.51914 0.24676 0.51882 0.24590 0.49588 0.18260 0.48843 0.16607 0.8737 3.2078 1.4439 3.6247 -100.2507 -97.4676 -109.8703 -0.1284 0.2626 0.5134 2.2788 5.0619 -7.3407 -0.1284 0.2626 0.5134 -1.3983 -31.1283 -3.5159 12.3497 60.4985 -0.3421 -7.4869 2.7134 20.0948 -2.4534 -3327.8074 -1939.4448 -340.3323 41.1697 -35.2436 93.5849 -155.1260 -98.6359 -148.5503 -1030.5430 -690.5869 -480.3190 -29.5121 -53.9774 -21.6823 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,12,16,13,14,10,11,9,5,6,4,7,8,15,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:30O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6s7;s4;s5;s6;s10;s9;s9;s2s3s7;s11s12;s13;s14;s17s18;s10;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382255 0.000000 2.754491 2.320551 0.000000 3.586919 3.081164 3.764696 0.000000 3.578382 4.522874 4.729236 1.507702 0.000000 2.463615 4.853162 4.349138 2.380583 1.420547 0.000000 2.494211 2.448565 2.423718 1.400583 2.361596 2.409573 0.000000 1.271419 3.815688 2.894579 2.356617 2.353973 1.496611 1.505265 0.000000 5.005694 3.168841 4.631871 1.474563 2.596085 3.771471 2.610502 3.809826 0.000000 4.848368 5.733148 6.128340 2.655241 1.404801 2.443363 3.737179 3.687494 3.206952 0.000000 3.134845 6.231409 5.504992 3.720879 2.470203 1.397801 3.782978 2.623210 5.030434 2.867223 0.000000 5.218057 6.949070 7.005050 3.895567 2.431652 2.788551 4.740287 4.263891 4.619106 1.425240 2.458217 0.000000 5.727034 2.853665 4.793504 2.538881 3.800912 4.858914 3.261696 4.643623 1.423984 4.415765 6.155407 5.815610 0.000000 5.972905 4.357000 5.800520 2.503295 3.088442 4.405934 3.755067 4.751689 1.428454 3.199400 5.483595 4.561979 2.452039 0.000000 3.110402 1.274769 1.382205 2.609976 3.830596 3.848946 1.498203 2.640745 3.287698 5.172914 5.177545 6.232600 3.424540 4.504594 0.000000 4.534373 7.164410 6.752628 4.311146 2.827169 2.417667 4.766067 3.864943 5.366636 2.472370 1.423786 1.412019 6.555082 5.533976 6.241979 0.000000 7.118579 3.891047 6.036588 3.823006 4.964149 6.143921 4.636723 6.022851 2.458745 5.324561 7.394284 6.733423 1.409188 2.820485 4.685589 7.641749 0.000000 7.315004 5.082844 6.850956 3.803275 4.454031 5.799687 4.992857 6.106412 2.466948 4.390206 6.855686 5.707499 2.830593 1.408831 5.513499 6.802788 2.446553 0.000000 7.817597 4.898217 6.960623 4.322410 5.237002 6.546957 5.357109 6.649670 2.848422 5.323603 7.704544 6.696763 2.451662 2.445854 5.596343 7.758506 1.414595 1.415051 0.000000 5.758404 5.926486 6.697273 2.981065 2.185540 3.446185 4.276294 4.536655 3.000297 1.093932 3.960570 2.188147 4.111463 2.676259 5.589864 3.457828 4.769211 3.634266 4.581474 0.000000 2.969067 6.722808 5.625142 4.545730 3.458965 2.169718 4.316232 2.922811 5.937347 3.961771 1.094799 3.458610 7.003600 6.474262 5.563233 2.203660 8.298002 7.864499 8.683057 5.054992 0.000000 6.307597 7.893827 8.074386 4.816562 3.422897 3.884019 5.770231 5.357337 5.332952 2.181044 3.447622 1.095520 6.491560 5.069156 7.250824 2.172125 7.255957 6.042753 7.069538 2.507825 4.362884 0.000000 5.389631 2.344105 4.229996 2.762816 4.085753 4.904710 3.061108 4.445201 2.177401 4.895130 6.223001 6.222181 1.091025 3.441210 2.952219 6.789253 2.173563 3.921386 3.440147 4.766351 6.960937 6.983065 0.000000 5.842935 4.964503 6.060159 2.709244 2.838465 4.083297 3.937266 4.644524 2.187550 2.765771 4.995343 3.974110 3.445819 1.095298 4.883188 4.933806 3.915345 2.169230 3.435363 2.359079 5.990770 4.448190 4.348604 0.000000 5.289442 8.224898 7.682426 5.404613 3.922152 3.415040 5.805667 4.790619 6.450975 3.459766 2.187496 2.175000 7.635027 6.558743 7.262838 1.095081 8.701221 7.791544 8.779743 4.354367 2.543807 2.496218 7.860839 5.904999 0.000000 7.794078 4.233244 6.464140 4.703944 5.896874 7.008885 5.351281 6.771187 3.446658 6.297031 8.275320 7.689259 2.168346 3.915543 5.183287 8.569340 1.095063 3.440242 2.179846 5.750656 9.141261 8.208416 2.496753 5.010381 9.625775 0.000000 8.108146 6.072000 7.769174 4.674416 5.122934 6.466549 5.890659 6.900900 3.456435 4.853545 7.406292 6.040832 3.925779 2.172142 6.466599 7.206606 3.441311 1.095399 2.181955 4.020707 8.432908 6.226978 5.016400 2.493037 8.126609 4.348756 0.000000 8.905063 5.801516 7.945551 5.418155 6.302134 7.629576 6.436717 7.743624 3.944192 6.295244 8.763528 7.631681 3.443552 3.439070 6.596328 8.753330 2.181874 2.181747 1.095775 5.472361 9.755783 7.913514 4.344348 4.339870 9.751128 2.513941 2.515964 0.000000 3.679005 2.529249 1.019136 4.631595 5.698524 5.367517 3.356477 3.912481 5.320363 7.088529 6.518147 8.006972 5.284831 6.486183 2.062170 7.771751 6.411791 7.417464 7.393896 7.601019 6.602000 9.069960 4.647555 6.823259 8.698255 6.708132 8.343932 8.312629 0.000000 1.924389 3.242442 1.028773 3.967798 4.626220 3.948351 2.573259 2.455631 5.078985 6.023231 4.930165 6.714160 5.436912 6.200348 2.101800 6.266929 6.753995 7.372249 7.619758 6.734701 4.885570 7.805738 4.916059 6.312695 7.115689 7.256418 8.252429 8.647109 1.789265 0.000000 0.5027421 0.3424967 0.2113653 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8421 LenP2D= 28022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.69D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -820.135395276867 -820.142465354608 -0.007070077741 -819.975707417999 0.166757936609 -820.263511181210 -0.287803763211 -820.356434177246 -0.092922996036 -820.397787683972 -0.041353506726 -820.438607050783 -0.040819366811 -820.441809774167 -0.003202723384 -820.442726203170 -0.000916429003 -820.443034615634 -0.000308412464 -820.443071087464 -0.000036471831 -820.443077856183 -0.000006768719 -820.443048216694 0.000029639489 -820.443048148774 0.000000067921 -820.443048532718 -0.000000383944 -820.443048644350 -0.000000111632 -820.443048687920 -0.000000043570 -820.443048690254 -0.000000002334 -820.443048690336 -0.000000000082 -820.443048690393 -0.000000000057 -820.443048690371 0.000000000022 -820.443048690 21 8.174182608774e+02 -4.515837679769e+03 1.576142192041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43720395e-01 1.26206064e+00 5.68086313e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.053350441 -0.072075708 0.002162239 -0.059636203 0.001634781 -0.036430229 0.008944512 0.005160987 0.001170329 -0.001367760 0.019440042 0.001033300 0.003256270 -0.021192889 0.001591607 -0.014882784 -0.001050847 -0.000933602 0.010057452 -0.019632020 -0.003838152 -0.049633463 0.070456477 0.000502185 0.008463626 -0.005839090 -0.000718072 -0.004265189 0.012476692 0.001021972 0.012464324 -0.000294049 0.000444427 -0.006503981 0.013068609 0.000192629 -0.004045148 -0.008307118 -0.014665897 0.005284147 0.005720803 0.004655399 0.043218866 -0.018292473 0.033505387 0.015617316 -0.001739033 0.000962534 -0.004157109 -0.003694035 -0.008060092 -0.003467943 0.005992555 0.007682642 -0.010520890 0.005218224 0.001888009 -0.002582115 0.001709297 -0.000334424 0.002189538 -0.002241633 -0.000209189 0.001160174 0.003000332 0.000195908 -0.000380612 0.004343593 0.003697721 0.002616173 0.000636496 0.002921911 0.002764599 0.002457249 0.000337025 -0.002362851 -0.000741548 -0.002695072 -0.001102775 0.002732562 0.003671373 -0.004147901 0.001767667 0.000217688 -0.009524062 -0.004993574 -0.003597003 0.009193349 0.004277652 0.003627447 0.072075708 0.017441526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.459843454310 -820.459941174505 -0.000097720195 -820.459937455689 0.000003718816 -820.459942102833 -0.000004647143 -820.459942130899 -0.000000028067 -820.459942269188 -0.000000138289 -820.459942272544 -0.000000003356 -820.459942272858 -0.000000000314 -820.459942272922 -0.000000000065 -820.459942272891 0.000000000031 -820.459942273 10 8.164105660866e+02 -4.487000267610e+03 1.562329841295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 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 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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 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 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 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 1.13253 0.85915 0.97439 0.87416 1.23073 1.15639 0.97829 0.35111 0.29207 0.36588 1.13251 0.85920 0.96981 0.86513 1.02268 1.31316 1.04365 0.21533 0.46837 0.39368 1.15915 0.83124 0.82731 0.74055 1.01671 0.96461 1.15507 0.21795 0.19473 0.52981 1.17447 0.81357 0.75986 0.53836 0.92131 0.92271 0.70414 -0.16431 -0.07104 0.22048 1.17434 0.81372 0.75089 0.47507 0.90085 0.93253 0.77388 -0.11911 -0.10514 0.22126 1.17430 0.81373 0.75063 0.45456 0.93474 0.90115 0.79033 -0.15705 -0.09470 0.22342 1.17431 0.81383 0.74146 0.52918 0.88008 0.90913 0.82126 -0.05443 -0.05951 0.25442 1.17461 0.81360 0.78748 0.37759 0.90433 0.88765 0.68017 0.24722 0.11367 0.18088 1.17433 0.81384 0.75199 0.46193 0.89297 0.85374 0.86458 -0.12785 0.05737 -0.06943 1.17437 0.81397 0.75305 0.56995 0.93895 0.92776 0.74757 0.13882 0.06512 0.23284 1.17439 0.81398 0.75480 0.58187 0.94796 0.92924 0.73015 0.14083 0.12701 0.21345 1.17444 0.81412 0.75830 0.52927 0.90908 0.94488 0.74034 -0.03312 0.15509 0.24064 1.17444 0.81392 0.76198 0.55256 0.89129 0.84151 0.86002 0.05442 0.16533 0.20804 1.17439 0.81396 0.75313 0.56409 0.92329 0.82076 0.86348 0.12403 0.17681 0.18693 1.17453 0.81394 0.78735 0.23831 0.86449 0.87903 0.74484 0.06910 0.13954 0.16443 1.17442 0.81414 0.75670 0.53367 0.93830 0.91180 0.74895 0.11341 -0.00742 0.24209 1.17440 0.81413 0.75520 0.53128 0.91310 0.83307 0.86305 0.10229 0.11595 0.14191 1.17440 0.81414 0.75342 0.53275 0.89978 0.84349 0.86657 0.00206 0.21138 0.14931 1.17444 0.81413 0.75836 0.54078 0.92110 0.82865 0.84351 0.14381 0.13523 0.07100 0.51434 0.20772 0.51191 0.20590 0.51483 0.25033 0.51080 0.21015 0.51662 0.22012 0.51455 0.24608 0.51525 0.25009 0.51574 0.25253 0.51550 0.25113 0.48993 0.18382 0.47092 0.15929 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.214706 -0.283517 -0.637129 0.180463 0.181714 0.208902 -0.009711 -0.167199 0.326536 -0.362407 -0.413686 -0.233023 -0.323511 -0.400866 0.124437 -0.226052 -0.244388 -0.247292 -0.231005 0.277941 0.282186 0.234842 0.279050 0.263268 0.239365 0.234652 0.231730 0.233373 0.326245 0.369788 0.00000 3.88958132e-01 1.57593191e+00 1.73927043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9886 4.0056 0.4421 4.1494 -100.7627 -98.2760 -109.3696 -1.7065 1.8232 3.9952 2.0401 4.5268 -6.5668 -1.7065 1.8232 3.9952 1.0337 -19.3643 -15.6866 18.1005 72.4192 -8.0721 -9.5499 0.1070 6.9150 -4.4906 -3396.7813 -2051.1362 -298.7299 53.9058 -27.0376 94.7803 -107.0719 -107.7380 -144.8228 -1067.6124 -698.8234 -484.8521 -15.2526 -60.4509 3.5351 0 -820.4599423 8.835E-9 6.587E-5 1.5167417,3.3655355,-4.8822772,-1.2687728,1.3555163,2.9703291 C01 [X(C16H11N1O2)] 0.3889581 1.5759319 0.173927 @ 0.000188856 -0.000153934 -0.000043909 -0.000010565 0.000007013 -0.000022099 -0.000142888 0.000045267 -0.000019748 -0.000018112 0.000080471 0.000008338 -0.000042582 -0.000032639 0.000017357 -0.000044462 -0.000133833 -0.000053247 -0.000079379 -0.000066649 -0.000050327 -0.000142074 0.000268536 0.000094688 0.000114025 0.000017271 0.000034814 0.000074983 0.000091556 0.000027351 0.000067494 0.000021644 -0.000000589 -0.000067170 0.000011424 -0.000012292 -0.000043309 -0.000069833 -0.000118620 -0.000000544 -0.000009540 0.000041309 0.000157370 -0.000218488 0.000051531 0.000039303 -0.000037496 -0.000004582 -0.000021266 -0.000008856 -0.000000716 -0.000017777 0.000014786 0.000032467 -0.000022672 0.000017844 -0.000006713 0.000022777 0.000000415 -0.000038060 -0.000009497 0.000003830 0.000002131 0.000013186 0.000005797 0.000006398 -0.000001793 0.000038583 0.000036947 -0.000051573 -0.000012508 0.000007144 0.000000786 0.000014524 0.000016137 -0.000006273 0.000005348 -0.000002798 0.000008703 0.000004903 -0.000002202 -0.000006897 -0.000001870 -0.000010281 0.000027178 0.000070709 0.000003918 0.000014173 0.000025726 0.000005655 238.17669999999987 AuxInfo=1/0/N:19,17,18,12,16,13,14,10,11,9,5,6,4,7,8,15,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:30O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6s7;s4;s5;s6;s10;s9;s9;s2s3s7;s11s12;s13;s14;s17s18;s10;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000247352 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,18,12,16,13,14,10,11,9,5,6,4,7,8,15,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:30O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6s7;s4;s5;s6;s10;s9;s9;s2s3s7;s11s12;s13;s14;s17s18;s10;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22429.inp" -scrdir="/scratch/" chk=000247352-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 000247352 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 (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| 0.000308 0.000075 0.009955 0.002420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.7999863308 212 500 212 65 65 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 30 30 30 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,12,16,13,14,10,11,9,5,6,4,7,8,15,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:30O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6s7;s4;s5;s6;s10;s9;s9;s2s3s7;s11s12;s13;s14;s17s18;s10;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382254 0.000000 2.754491 2.320551 0.000000 3.586919 3.081164 3.764696 0.000000 3.578382 4.522874 4.729236 1.507701 0.000000 2.463614 4.853162 4.349138 2.380583 1.420547 0.000000 2.494211 2.448564 2.423718 1.400582 2.361595 2.409573 0.000000 1.271418 3.815687 2.894579 2.356617 2.353972 1.496611 1.505265 0.000000 5.005694 3.168841 4.631871 1.474563 2.596085 3.771471 2.610502 3.809826 0.000000 4.848368 5.733147 6.128339 2.655240 1.404801 2.443363 3.737178 3.687494 3.206952 0.000000 3.134845 6.231408 5.504992 3.720879 2.470203 1.397801 3.782979 2.623210 5.030435 2.867223 0.000000 5.218056 6.949070 7.005049 3.895567 2.431652 2.788551 4.740286 4.263891 4.619106 1.425241 2.458217 0.000000 5.727034 2.853665 4.793505 2.538881 3.800911 4.858913 3.261695 4.643623 1.423983 4.415764 6.155407 5.815610 0.000000 5.972904 4.357000 5.800520 2.503295 3.088441 4.405933 3.755066 4.751688 1.428453 3.199399 5.483594 4.561978 2.452038 0.000000 3.110402 1.274768 1.382205 2.609976 3.830595 3.848946 1.498203 2.640745 3.287698 5.172913 5.177545 6.232599 3.424539 4.504593 0.000000 4.534372 7.164410 6.752628 4.311145 2.827169 2.417666 4.766067 3.864943 5.366636 2.472370 1.423785 1.412018 6.555081 5.533975 6.241979 0.000000 7.118578 3.891047 6.036588 3.823006 4.964148 6.143921 4.636722 6.022851 2.458745 5.324560 7.394284 6.733423 1.409188 2.820485 4.685588 7.641748 0.000000 7.315003 5.082843 6.850956 3.803274 4.454031 5.799686 4.992856 6.106411 2.466947 4.390206 6.855685 5.707499 2.830593 1.408831 5.513499 6.802787 2.446553 0.000000 7.817597 4.898217 6.960624 4.322410 5.237002 6.546958 5.357109 6.649670 2.848422 5.323603 7.704545 6.696763 2.451662 2.445855 5.596342 7.758506 1.414595 1.415051 0.000000 5.758404 5.926486 6.697273 2.981065 2.185540 3.446184 4.276294 4.536655 3.000297 1.093931 3.960570 2.188147 4.111463 2.676259 5.589863 3.457827 4.769211 3.634266 4.581475 0.000000 2.969067 6.722807 5.625142 4.545730 3.458965 2.169718 4.316232 2.922811 5.937347 3.961771 1.094799 3.458609 7.003600 6.474261 5.563233 2.203660 8.298001 7.864499 8.683057 5.054991 0.000000 6.307596 7.893827 8.074386 4.816562 3.422898 3.884019 5.770231 5.357337 5.332953 2.181045 3.447622 1.095520 6.491560 5.069156 7.250824 2.172125 7.255957 6.042753 7.069538 2.507825 4.362884 0.000000 5.389631 2.344105 4.229996 2.762816 4.085753 4.904711 3.061107 4.445201 2.177401 4.895129 6.223001 6.222181 1.091025 3.441210 2.952219 6.789253 2.173563 3.921386 3.440147 4.766351 6.960937 6.983066 0.000000 5.842935 4.964503 6.060159 2.709244 2.838465 4.083297 3.937266 4.644524 2.187550 2.765772 4.995343 3.974111 3.445818 1.095297 4.883188 4.933807 3.915345 2.169229 3.435363 2.359080 5.990771 4.448190 4.348604 0.000000 5.289442 8.224897 7.682426 5.404613 3.922152 3.415040 5.805668 4.790619 6.450975 3.459766 2.187497 2.175000 7.635027 6.558743 7.262837 1.095081 8.701221 7.791544 8.779743 4.354366 2.543807 2.496217 7.860839 5.904999 0.000000 7.794077 4.233244 6.464140 4.703943 5.896873 7.008885 5.351280 6.771186 3.446657 6.297030 8.275319 7.689258 2.168346 3.915543 5.183286 8.569339 1.095062 3.440242 2.179845 5.750656 9.141261 8.208416 2.496753 5.010380 9.625774 0.000000 8.108146 6.072000 7.769175 4.674416 5.122934 6.466549 5.890659 6.900900 3.456435 4.853545 7.406292 6.040832 3.925778 2.172143 6.466599 7.206606 3.441310 1.095400 2.181955 4.020707 8.432908 6.226979 5.016400 2.493037 8.126609 4.348755 0.000000 8.905063 5.801517 7.945551 5.418155 6.302134 7.629576 6.436716 7.743624 3.944192 6.295243 8.763528 7.631681 3.443552 3.439071 6.596328 8.753330 2.181874 2.181748 1.095775 5.472361 9.755783 7.913515 4.344349 4.339870 9.751128 2.513941 2.515964 0.000000 3.679004 2.529249 1.019136 4.631595 5.698523 5.367517 3.356477 3.912480 5.320363 7.088528 6.518147 8.006971 5.284831 6.486182 2.062170 7.771751 6.411790 7.417463 7.393895 7.601019 6.601999 9.069960 4.647554 6.823259 8.698254 6.708132 8.343932 8.312629 0.000000 1.924389 3.242441 1.028773 3.967798 4.626219 3.948351 2.573260 2.455632 5.078985 6.023231 4.930166 6.714160 5.436912 6.200348 2.101801 6.266929 6.753994 7.372249 7.619758 6.734702 4.885571 7.805738 4.916059 6.312696 7.115690 7.256418 8.252429 8.647109 1.789265 0.000000 C16H11NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,12,16,13,14,10,11,9,5,6,4,7,8,15,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:30O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s1s6s7;s4;s5;s6;s10;s9;s9;s2s3s7;s11s12;s13;s14;s17s18;s10;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5027422 0.3424968 0.2113653 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= 9316 NPrTT= 48637 LenC2= 8421 LenP2D= 28022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.69D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -820.160369600387 -820.162228364898 -0.001858764511 -820.013490100245 0.148738264653 -818.991083082453 1.022407017791 -820.428210787071 -1.437127704618 -820.408703802523 0.019506984549 -820.452681610870 -0.043977808348 -820.459531949395 -0.006850338525 -820.459945737698 -0.000413788303 -820.460084089564 -0.000138351866 -820.460098939144 -0.000014849580 -820.459948384892 0.000150554251 -820.459947109609 0.000001275283 -820.459948876675 -0.000001767066 -820.459948923561 -0.000000046886 -820.459949010730 -0.000000087169 -820.459949020378 -0.000000009648 -820.459949021156 -0.000000000778 -820.459949021204 -0.000000000048 -820.459949021204 0.000000000000 -820.459949021217 -0.000000000013 -820.459949021 21 8.164104951757e+02 -4.487000351362e+03 1.562329920835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735046. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 1.03D+03 1.79D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 2.78D+02 3.52D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 1.30D+00 7.79D-02. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 1.31D-03 3.12D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 2.31D-07 3.45D-05. 17 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 2.36D-11 3.09D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 3.61D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.701 -12.491 235.803 -5.140 -8.135 88.745 609.990 -93.091 562.440 -22.485 -26.220 157.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2223.700S 2018-01-26T07:47:29.000+01:00 -18.77908 -18.72269 -14.00428 -10.00502 -10.00256 -9.95994 -9.93946 -9.93346 -9.93337 -9.93299 -9.93246 -9.93120 -9.93088 -9.92943 -9.92064 -9.91970 -9.91727 -9.91389 -9.91305 -0.96846 -0.93387 -0.82808 -0.81359 -0.79010 -0.76680 -0.71383 -0.69487 -0.68572 -0.67854 -0.61906 -0.59885 -0.56410 -0.55567 -0.54026 -0.52151 -0.50659 -0.48054 -0.47292 -0.45170 -0.44090 -0.42954 -0.41501 -0.41295 -0.40645 -0.39864 -0.39481 -0.38338 -0.38011 -0.37411 -0.35320 -0.34514 -0.34045 -0.33692 -0.33285 -0.32962 -0.31406 -0.30900 -0.28927 -0.25289 -0.24261 -0.23671 -0.22754 -0.21763 -0.21577 -0.19415 -0.14361 -0.07854 -0.05598 -0.04430 -0.02098 -0.01767 0.06757 0.08538 0.08808 0.09067 0.09560 0.10037 0.10872 0.11672 0.12326 0.13402 0.13485 0.14184 0.14722 0.15667 0.16775 0.17184 0.18649 0.19324 0.19544 0.20116 0.20550 0.21098 0.22443 0.24249 0.24433 0.25065 0.25995 0.26590 0.26822 0.28115 0.28253 0.29030 0.30351 0.30721 0.31483 0.32076 0.32441 0.33278 0.33738 0.34331 0.34947 0.35640 0.35985 0.36818 0.37037 0.37386 0.37935 0.38492 0.38593 0.39116 0.39708 0.40477 0.41399 0.41946 0.42724 0.43162 0.43632 0.44751 0.46353 0.46872 0.46973 0.47826 0.48940 0.49756 0.50197 0.51169 0.52205 0.53913 0.54857 0.55537 0.56862 0.58575 0.60116 0.60337 0.60754 0.62197 0.63343 0.64419 0.65620 0.67383 0.68633 0.70849 0.73186 0.75198 0.77301 0.79572 0.82635 0.83326 0.85030 0.86612 0.87668 0.89861 0.91254 0.92943 0.93478 0.93763 0.95480 0.97179 0.98218 1.00263 1.01796 1.03748 1.04615 1.06832 1.10072 1.11724 1.12441 1.13047 1.14179 1.16154 1.17784 1.20369 1.22776 1.24481 1.26449 1.30315 1.34393 1.38401 1.45173 1.50858 1.68031 1.72989 22.23627 22.41202 22.46284 22.52770 22.54470 22.55447 22.56952 22.60172 22.60920 22.67142 22.67346 22.67829 22.69405 22.76615 22.77393 22.78473 31.47307 41.53322 41.58039 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.214716 -0.283520 -0.637174 0.180299 0.181537 0.209348 -0.009542 -0.167241 0.326447 -0.362313 -0.413788 -0.233010 -0.323333 -0.400825 0.124384 -0.226084 -0.244436 -0.247401 -0.231026 0.277874 0.282162 0.234827 0.279070 0.263220 0.239358 0.234672 0.231781 0.233373 0.326261 0.369795 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 N C C C C C C C C C C C C C C C C -0.214716 -0.283520 0.058882 0.180299 0.181537 0.209348 -0.009542 -0.167241 0.326447 -0.084439 -0.131626 0.001817 -0.044264 -0.137605 0.124384 0.013274 -0.009764 -0.015620 0.002348 0.00000 -2.45870659e-01 -1.61244275e+00 -6.35150317e-02 2.83701472e+02 -1.24914695e+01 2.35803382e+02 -5.13994807e+00 -8.13528264e+00 8.87446280e+01 -6.0859 -2.8880 -0.0011 -0.0005 -0.0003 3.8259 38.0803 66.7118 73.6715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0428 66.7034 73.6698 83.7418 103.3445 154.8119 184.7488 221.5108 251.6750 270.7045 301.1988 333.7810 346.5134 387.7994 403.2468 416.7849 441.4960 493.0710 539.9800 571.8273 586.8493 612.2463 620.1250 643.8242 675.8629 679.1331 689.4056 695.6987 746.7257 750.5294 764.2812 788.7959 822.4077 836.0615 843.5990 868.5747 903.6473 913.6775 929.9661 966.0691 975.3690 988.2236 995.9903 998.2860 1018.3329 1028.8741 1076.8446 1088.2345 1099.6952 1135.9086 1159.7996 1175.5767 1178.3878 1197.3529 1202.3818 1279.5787 1286.1077 1326.4219 1355.9644 1378.2159 1420.5555 1433.2248 1445.1838 1456.5515 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