Gaussian 09 GINC-KIMIK2029 CBGUSER 000092616 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,13,12,11,10,14,7,6,8,9,4,5,1,2,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s1s7;s8;s8s9;s7;s6;s5s12;s13s14;s10;s10;s16;s17;s18s19;s4;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8341.inp" -scrdir="/scratch/" chk=000092616.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092616 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 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 9 5 5 6 8 21 14 7 13 9 12 10 11 11 16 17 22 14 23 15 24 15 25 18 26 19 27 20 28 20 29 30 1.2246 1.2548 1.2546 1.4004 1.377 1.0119 1.4202 1.4055 1.3984 1.4853 1.3971 1.4769 1.3452 1.4888 1.3955 1.3957 1.0843 1.3944 1.087 1.3962 1.0873 1.395 1.0871 1.3948 1.0875 1.3948 1.0874 1.3949 1.0861 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 2 2 3 4 4 7 6 6 9 4 4 10 1 1 7 8 8 16 8 8 9 7 7 14 6 6 15 5 5 12 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 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 20 20 20 8 21 21 3 14 14 7 13 13 9 12 12 10 11 11 7 11 11 16 17 17 9 22 22 14 23 23 15 24 24 12 15 15 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 121.807 119.365 118.8277 122.0476 118.9698 118.9826 119.9264 121.0958 118.9775 118.7934 120.8402 120.3664 117.2755 123.0937 119.6266 121.7548 120.7792 117.466 120.1129 119.9951 119.892 118.9125 123.2418 117.8458 119.4772 119.3773 121.1455 120.2812 120.4299 119.2888 119.9528 119.855 120.1922 120.2316 117.8091 121.9594 120.0601 120.8152 119.1247 120.0438 120.8299 119.1262 120.0002 120.013 119.9868 120.0113 120.0013 119.9873 119.9926 120.0022 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 21 21 6 6 21 21 2 2 3 3 4 4 13 13 4 4 7 7 6 6 12 12 6 6 9 9 4 4 11 11 4 4 10 10 1 1 7 7 8 8 17 17 8 8 16 16 7 7 23 23 6 6 24 24 5 5 12 12 10 10 26 26 10 10 27 27 16 16 28 28 17 17 29 29 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 8 8 8 8 14 14 14 14 7 7 7 7 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 13 7 13 10 11 10 11 12 15 12 15 9 12 9 12 15 24 15 24 1 11 1 11 14 23 14 23 16 17 16 17 9 22 9 22 8 22 8 22 18 26 18 26 19 27 19 27 5 15 5 15 14 25 14 25 13 25 13 25 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 30 0.2645 -179.9393 -179.9422 -0.146 -179.638 -0.3901 0.5677 179.8156 179.9824 -0.0073 -0.0322 179.9781 -0.1322 179.8816 -179.9328 0.081 -179.8781 0.1266 -0.08 179.9248 -179.935 0.1088 0.0512 -179.905 -0.0379 179.9777 179.9761 -0.0083 -90.7264 89.1853 89.9985 -90.0899 0.358 -179.6563 179.589 -0.4253 179.8275 -0.159 -0.2158 179.7977 179.8989 -0.0345 -0.0129 -179.9463 -179.8998 0.0247 0.0121 179.9366 -179.9965 -0.0068 -0.0124 179.9773 0.0368 -179.9784 -179.968 0.0169 179.9971 0.0129 0.0074 -179.9768 0.0054 -179.9732 179.94 -0.0386 -0.0038 179.9745 -179.9296 0.0486 0.0028 -179.9942 179.9815 -0.0156 -0.0036 179.9934 -179.9819 0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9870 NPrTT= 51810 LenC2= 8395 LenP2D= 27711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.50D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00682 0.01094 0.01424 0.01596 0.01686 0.01805 0.01814 0.01916 0.01923 0.01943 0.01995 0.02123 0.02128 0.02132 0.02143 0.02146 0.02146 0.02154 0.02157 0.02157 0.02158 0.02161 0.02187 0.02215 0.02319 0.04121 0.09655 0.12782 0.15392 0.15883 0.15978 0.15989 0.15996 0.15999 0.16004 0.16016 0.16081 0.21169 0.21826 0.22012 0.22207 0.22436 0.22747 0.23536 0.24253 0.24534 0.24804 0.24915 0.25001 0.25031 0.25323 0.28643 0.31360 0.32814 0.33476 0.35112 0.35129 0.35153 0.35162 0.35233 0.35263 0.35267 0.35332 0.35469 0.38641 0.40811 0.42158 0.42193 0.42554 0.44297 0.44592 0.45607 0.45787 0.46156 0.46275 0.46405 0.46486 0.46661 0.47847 0.49408 0.55249 0.71154 0.80605 0.87136 RFO step: Lambda=-4.18791607D-07. 1 2 3 0.00150894 0.00000127 0.00000000 0.00000078 0.00000025 0.00000025 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 2.41336 2.44639 2.43776 2.63459 2.64523 1.93121 2.79760 2.70336 2.69362 2.82837 2.67014 2.80907 2.62032 2.76299 2.68543 2.68875 2.06431 2.65127 2.06773 2.64088 2.07139 2.68518 2.06501 2.66412 2.06946 2.66683 2.07378 2.67357 2.06942 2.67134 2.06964 2.06950 2.14567 2.07065 2.06455 2.16540 2.05409 2.06370 2.07794 2.10217 2.10304 2.10493 2.07937 2.09888 2.03031 2.08825 2.16460 2.12778 2.14868 2.00671 2.09781 2.11238 2.07299 2.14274 2.09221 2.04757 2.08445 2.07630 2.12243 2.09339 2.09507 2.09472 2.08603 2.06900 2.12815 2.07794 2.12624 2.07901 2.10366 2.08644 2.09276 2.10457 2.10042 2.07661 2.09986 2.08837 2.09491 2.09753 2.08993 2.09562 2.08774 2.09809 2.09734 -0.00711 -3.13905 3.06003 -0.07191 -3.12809 0.00653 0.08771 -3.06086 -3.13874 -0.00011 0.00297 -3.14159 -0.00467 -3.14116 3.12727 -0.00923 3.13932 -0.00465 0.00752 -3.13646 -3.13170 0.01575 0.00474 -3.13100 0.00452 -3.14051 -3.13200 0.00616 -2.53362 0.60522 0.61529 -2.52906 0.00631 -3.09514 3.14036 0.03891 3.13077 -0.05000 -0.01676 3.08566 3.13879 0.02466 -0.00010 -3.11423 -3.13642 0.06617 0.00245 -3.07814 3.14042 0.00189 0.00235 -3.13617 -0.00109 3.13966 -3.14030 0.00045 3.14098 0.00020 -0.00366 3.13875 -0.00405 -3.13571 3.10998 -0.02167 -0.00066 -3.12739 3.08076 -0.04597 0.00584 -3.13875 3.13746 -0.00713 -0.00349 3.14110 3.12319 -0.01541 0.00010 0.00009 0.00019 -0.00002 0.00000 0.00004 -0.00019 0.00006 0.00006 -0.00004 -0.00001 0.00005 -0.00004 0.00004 -0.00005 0.00001 0.00002 0.00008 0.00001 0.00000 0.00000 0.00011 0.00000 0.00006 0.00004 0.00007 0.00001 0.00005 0.00001 0.00006 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00009 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00008 0.00001 0.00007 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00008 -0.00009 0.00006 -0.00003 -0.00003 -0.00002 -0.00004 0.00006 -0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00013 -0.00010 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00000 0.00008 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00005 -0.00004 -0.00005 0.00003 0.00002 0.00004 0.00002 -0.00006 -0.00006 0.00006 0.00006 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00018 0.00014 -0.00021 0.00011 -0.00002 0.00000 0.00001 0.00003 0.00035 0.00030 0.00036 0.00032 0.00009 -0.00003 0.00007 -0.00005 0.00017 0.00028 -0.00016 -0.00005 0.00002 -0.00008 0.00007 -0.00004 -0.00001 -0.00008 -0.00006 -0.00012 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 0.00007 0.00004 0.00001 0.00004 0.00007 0.00010 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00013 0.00033 -0.00003 -0.00004 0.00009 -0.00064 0.00017 0.00007 0.00001 -0.00008 0.00011 -0.00010 0.00019 -0.00012 0.00000 0.00005 0.00025 0.00001 0.00003 0.00000 0.00023 -0.00002 0.00012 0.00010 0.00016 0.00001 0.00011 0.00003 0.00012 0.00003 0.00000 -0.00018 0.00004 0.00005 -0.00047 0.00041 0.00006 0.00004 0.00004 -0.00009 0.00005 0.00001 -0.00007 -0.00008 0.00024 -0.00016 0.00007 0.00004 -0.00010 -0.00029 0.00001 0.00028 -0.00007 0.00005 0.00004 0.00028 0.00003 -0.00031 -0.00003 0.00012 -0.00009 0.00007 0.00040 -0.00047 0.00030 -0.00025 -0.00005 -0.00012 -0.00020 0.00033 -0.00017 -0.00014 0.00033 0.00000 -0.00007 0.00007 0.00000 -0.00019 0.00018 0.00001 -0.00009 0.00007 -0.00003 0.00002 -0.00140 -0.00134 -0.00018 0.00005 0.00118 0.00141 0.00021 0.00015 -0.00012 -0.00017 -0.00025 -0.00002 -0.00030 -0.00007 0.00004 0.00000 0.00009 0.00005 -0.00009 0.00048 -0.00032 0.00025 0.00000 -0.00008 0.00023 0.00015 0.00160 0.00254 0.00135 0.00230 0.00022 -0.00045 0.00048 -0.00019 0.00010 0.00076 -0.00047 0.00018 0.00033 0.00034 -0.00059 -0.00058 -0.00053 -0.00087 0.00040 0.00006 0.00000 0.00006 0.00008 0.00014 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00005 -0.00007 0.00041 0.00063 0.00038 0.00060 -0.00001 0.00025 0.00030 0.00056 -0.00001 -0.00028 -0.00023 -0.00050 -0.00018 0.00008 -0.00045 -0.00018 0.00005 0.00015 0.00036 -0.00005 -0.00004 0.00011 -0.00069 0.00018 0.00009 0.00000 -0.00008 0.00012 -0.00009 0.00014 -0.00012 0.00000 0.00006 0.00025 0.00003 0.00001 0.00000 0.00023 0.00000 0.00012 0.00012 0.00017 0.00002 0.00013 0.00004 0.00014 0.00004 0.00001 -0.00018 0.00005 0.00005 -0.00034 0.00031 0.00003 0.00003 0.00003 -0.00006 0.00006 0.00000 -0.00006 -0.00015 0.00024 -0.00009 0.00008 0.00003 -0.00011 -0.00028 -0.00001 0.00030 -0.00006 0.00003 0.00005 0.00026 0.00004 -0.00030 -0.00005 0.00013 -0.00008 0.00008 0.00035 -0.00044 0.00029 -0.00021 -0.00008 -0.00014 -0.00021 0.00035 -0.00018 -0.00016 0.00036 0.00001 -0.00009 0.00008 0.00000 -0.00020 0.00020 0.00001 -0.00009 0.00008 -0.00007 -0.00003 -0.00143 -0.00140 -0.00015 0.00007 0.00121 0.00143 0.00014 0.00009 -0.00006 -0.00011 -0.00030 -0.00004 -0.00033 -0.00008 0.00007 0.00001 0.00011 0.00005 -0.00027 0.00062 -0.00053 0.00036 -0.00002 -0.00008 0.00024 0.00017 0.00195 0.00284 0.00172 0.00262 0.00031 -0.00047 0.00055 -0.00024 0.00027 0.00103 -0.00063 0.00013 0.00035 0.00026 -0.00052 -0.00062 -0.00054 -0.00095 0.00034 -0.00006 0.00002 0.00008 0.00009 0.00014 -0.00005 -0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00005 -0.00007 0.00037 0.00056 0.00046 0.00065 0.00000 0.00028 0.00038 0.00066 -0.00003 -0.00030 -0.00022 -0.00049 -0.00016 0.00012 -0.00045 -0.00017 2.41340 2.44654 2.43812 2.63454 2.64518 1.93132 2.79691 2.70354 2.69371 2.82837 2.67006 2.80918 2.62023 2.76313 2.68530 2.68875 2.06436 2.65152 2.06776 2.64089 2.07139 2.68541 2.06501 2.66424 2.06958 2.66700 2.07380 2.67370 2.06946 2.67147 2.06967 2.06951 2.14549 2.07070 2.06459 2.16506 2.05440 2.06373 2.07797 2.10220 2.10297 2.10499 2.07936 2.09882 2.03016 2.08849 2.16451 2.12786 2.14871 2.00660 2.09753 2.11237 2.07328 2.14268 2.09224 2.04763 2.08472 2.07634 2.12213 2.09334 2.09520 2.09464 2.08611 2.06935 2.12772 2.07822 2.12603 2.07893 2.10352 2.08623 2.09310 2.10439 2.10026 2.07697 2.09987 2.08828 2.09500 2.09753 2.08973 2.09582 2.08776 2.09800 2.09742 -0.00718 -3.13908 3.05859 -0.07331 -3.12824 0.00660 0.08893 -3.05943 -3.13859 -0.00002 0.00291 3.14148 -0.00496 -3.14120 3.12694 -0.00930 3.13940 -0.00464 0.00763 -3.13641 -3.13197 0.01637 0.00421 -3.13064 0.00450 -3.14059 -3.13176 0.00634 -2.53167 0.60806 0.61701 -2.52645 0.00662 -3.09562 3.14090 0.03867 3.13104 -0.04896 -0.01739 3.08579 3.13915 0.02492 -0.00062 -3.11485 -3.13696 0.06523 0.00279 -3.07821 3.14044 0.00197 0.00244 -3.13603 -0.00114 3.13964 -3.14029 0.00049 3.14098 0.00018 -0.00370 3.13868 -0.00368 -3.13515 3.11044 -0.02103 -0.00066 -3.12710 3.08113 -0.04531 0.00582 -3.13905 3.13724 -0.00762 -0.00365 3.14122 3.12274 -0.01558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000038 0.006108 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.575051e-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 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 9 5 5 6 8 21 14 7 13 9 12 10 11 11 16 17 22 14 23 15 24 15 25 18 26 19 27 20 28 20 29 30 1.2771 1.2946 1.29 1.3942 1.3998 1.022 1.4804 1.4306 1.4254 1.4967 1.413 1.4865 1.3866 1.4621 1.4211 1.4228 1.0924 1.403 1.0942 1.3975 1.0961 1.4209 1.0928 1.4098 1.0951 1.4112 1.0974 1.4148 1.0951 1.4136 1.0952 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 8 2 2 3 4 4 7 6 6 9 4 4 10 1 1 7 8 8 16 8 8 9 7 7 14 6 6 15 5 5 12 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 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 20 20 20 8 21 21 3 14 14 7 13 13 9 12 12 10 11 11 7 11 11 16 17 17 9 22 22 14 23 23 15 24 24 12 15 15 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 122.9377 118.6396 118.2899 124.0684 117.6904 118.2411 119.057 120.4455 120.4952 120.6034 119.1388 120.2571 116.3281 119.648 124.0225 121.913 123.1102 114.9759 120.1957 121.0307 118.7734 122.7699 119.8749 117.3173 119.4304 118.963 121.6063 119.9423 120.0386 120.0189 119.5206 118.545 121.9342 119.057 121.8244 119.1185 120.5308 119.5444 119.906 120.5831 120.3453 118.9811 120.3133 119.6546 120.0297 120.1798 119.7444 120.0703 119.6189 120.212 120.169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 21 21 6 6 21 21 2 2 3 3 4 4 13 13 4 4 7 7 6 6 12 12 6 6 9 9 4 4 11 11 4 4 10 10 1 1 7 7 8 8 17 17 8 8 16 16 7 7 23 23 6 6 24 24 5 5 12 12 10 10 26 26 10 10 27 27 16 16 28 28 17 17 29 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 8 8 8 8 14 14 14 14 7 7 7 7 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 13 7 13 10 11 10 11 12 15 12 15 9 12 9 12 15 24 15 24 1 11 1 11 14 23 14 23 16 17 16 17 9 22 9 22 8 22 8 22 18 26 18 26 19 27 19 27 5 15 5 15 14 25 14 25 13 25 13 25 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 -0.4072 -179.8543 175.3267 -4.1204 -179.2264 0.3739 5.0256 -175.3741 -179.8363 -0.0062 0.17 180.0001 -0.2674 -179.9754 179.1794 -0.5286 179.87 -0.2666 0.4309 -179.7057 -179.4332 0.9024 0.2716 -179.3929 0.2588 -179.9378 -179.4502 0.3531 -145.1655 34.6763 35.2536 -144.9046 0.3616 -177.3386 179.9293 2.2292 179.3799 -2.8646 -0.9602 176.7953 179.8396 1.4128 -0.0057 -178.4325 -179.7035 3.7913 0.1405 -176.3647 179.9327 0.1085 0.1347 -179.6895 -0.0626 179.8892 -179.926 0.0258 179.9646 0.0115 -0.2096 179.8373 -0.2323 -179.6629 178.1888 -1.2418 -0.0379 -179.186 176.5145 -2.6337 0.3347 -179.837 179.7631 -0.4086 -0.1999 179.9718 178.9455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:20,18,19,16,17,15,13,12,11,10,14,7,6,8,9,4,5,1,2,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s1s7;s8;s8s9;s7;s6;s5s12;s13s14;s10;s10;s16;s17;s18s19;s4;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.351369 0.000000 4.971355 2.195316 0.000000 4.045293 6.327061 6.329034 0.000000 5.141981 1.254817 1.254628 5.624276 0.000000 3.611658 4.951288 4.958507 1.400401 4.223946 0.000000 2.370687 4.716844 4.122565 2.429051 3.711620 1.405465 0.000000 3.552679 7.309630 6.949370 1.376991 6.448159 2.426916 2.827735 0.000000 1.224613 6.048347 5.072538 2.820859 4.938070 2.488415 1.485259 2.441895 0.000000 4.801467 8.695196 8.422154 2.437477 7.886399 3.749484 4.302736 1.476903 3.808634 0.000000 2.362702 7.258582 6.497736 2.393427 6.234979 2.850293 2.542136 1.345211 1.488842 2.440310 0.000000 2.840794 3.569091 2.726533 3.711895 2.436937 2.437336 1.397136 4.224871 2.501207 5.699607 3.829804 0.000000 4.782272 4.120389 4.725543 2.437140 3.716467 1.398442 2.415652 3.703976 3.769128 4.871903 4.248173 2.799300 0.000000 4.232685 2.306006 2.305998 4.204120 1.420156 2.803805 2.411154 5.058161 3.776151 6.482089 4.952606 1.394406 2.420145 0.000000 5.029080 2.724693 3.568806 3.710596 2.436284 2.423695 2.783496 4.850600 4.268688 6.136756 5.119983 2.418070 1.396248 1.395044 0.000000 5.567458 9.448485 9.207790 3.298156 8.665667 4.579462 5.151388 2.489319 4.643209 1.395500 3.301769 6.518313 5.617735 7.273546 6.889231 0.000000 5.563602 9.427462 9.190573 3.284598 8.646584 4.564207 5.138465 2.487977 4.636983 1.395653 3.300955 6.503377 5.598377 7.255164 6.868971 2.415893 0.000000 6.842025 10.777721 10.588465 4.543996 10.025547 5.885167 6.513336 3.769849 5.965489 2.417159 4.558150 7.890765 6.852870 8.623887 8.170098 1.394751 2.789689 0.000000 6.838919 10.759360 10.573560 4.534178 10.009119 5.873338 6.503160 3.768957 5.960672 2.417179 4.557565 7.878482 6.837052 8.608446 8.153073 2.789472 1.394848 2.415792 0.000000 7.396080 11.375693 11.208313 5.048690 10.632875 6.434182 7.092400 4.268112 6.524841 2.791210 5.070764 8.488636 7.386220 9.218116 8.732560 2.415890 2.415996 1.394876 1.394744 0.000000 5.056910 6.738398 7.020434 1.011926 6.190588 2.091633 3.340421 2.064907 3.832615 2.577240 3.288037 4.523491 2.637821 4.789259 4.025858 3.285274 3.270222 4.357220 4.345886 4.799266 0.000000 2.623666 8.214613 7.276140 3.389648 7.137831 3.934394 3.516731 2.141169 2.213733 2.696207 1.084343 4.703333 5.332436 5.916547 6.176945 3.392253 3.397151 4.472943 4.476649 4.926939 4.199465 0.000000 2.540343 3.930184 2.442075 4.577654 2.682511 3.415614 2.150215 4.851992 2.701956 6.318712 4.176165 1.086960 3.886147 2.166493 3.410085 7.124178 7.111099 8.496153 8.485242 9.099959 5.462444 4.870326 0.000000 5.739033 4.766602 5.679134 2.685168 4.583201 2.162857 3.407771 4.058855 4.648730 4.974033 4.870516 3.886445 1.087256 3.399659 2.148711 5.633943 5.613513 6.744503 6.727482 7.228294 2.455280 5.940033 4.973340 0.000000 6.103503 2.454550 3.942633 4.567625 2.695262 3.392684 3.870178 5.797617 5.355189 7.003905 6.166759 3.415395 2.132537 2.175681 1.087150 7.713866 7.692030 8.945749 8.926981 9.493242 4.704880 7.233512 4.327898 2.435368 0.000000 5.406544 9.134364 8.874083 3.379108 8.354017 4.478147 4.977462 2.715373 4.525077 2.164429 3.372547 6.266957 5.478074 7.005358 6.667909 1.087451 3.407181 2.145762 3.876832 3.395417 3.454623 3.533894 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85924 0.97031 0.84826 1.30992 1.10726 0.98751 0.41910 0.22654 0.35383 1.13266 0.85889 0.98469 0.91849 1.21927 1.05844 1.04547 0.35808 0.26367 0.36565 1.13267 0.85888 0.98597 0.91964 1.30892 0.96924 1.04219 0.40561 0.21045 0.36120 1.15907 0.83114 0.82441 0.73797 0.98168 1.00083 1.16132 0.08828 0.18043 0.46217 1.15951 0.83050 0.89701 0.58394 1.02740 0.96283 0.98347 0.17110 0.05354 0.30635 1.17433 0.81380 0.76691 0.30170 0.83608 0.97313 0.79140 0.02128 -0.16105 0.17912 1.17426 0.81373 0.75019 0.47083 0.93143 0.91107 0.80662 -0.08944 -0.19859 0.24256 1.17431 0.81385 0.76465 0.30845 0.90896 0.90462 0.79219 -0.11511 0.00850 0.22368 1.17447 0.81382 0.78558 0.29348 0.92611 0.88231 0.72505 0.03545 0.06600 0.17195 1.17427 0.81382 0.75073 0.42615 0.90241 0.80116 0.93595 -0.11317 0.24018 -0.17747 1.17430 0.81396 0.74668 0.55627 0.91186 0.93333 0.80601 0.11925 0.12056 0.24854 1.17434 0.81388 0.75466 0.60245 0.93363 0.97895 0.71654 0.20155 0.18087 0.17665 1.17428 0.81406 0.74595 0.53930 0.92523 0.93310 0.79487 0.07528 0.12791 0.25353 1.17425 0.81391 0.76478 0.32701 0.80478 0.96487 0.86508 -0.05510 -0.28813 0.22534 1.17436 0.81400 0.75602 0.56497 0.94040 0.94891 0.73730 0.12747 0.12358 0.20590 1.17436 0.81398 0.75408 0.53351 0.92630 0.76605 0.93816 0.07244 0.22877 0.17772 1.17436 0.81397 0.75406 0.53339 0.92673 0.76609 0.93763 0.07549 0.22850 0.17472 1.17438 0.81411 0.75659 0.50958 0.92212 0.75828 0.94442 0.02400 0.22579 0.09380 1.17438 0.81411 0.75660 0.50955 0.92169 0.75840 0.94469 0.02122 0.22638 0.09590 1.17439 0.81412 0.75711 0.52364 0.94494 0.75719 0.92018 0.14716 0.23225 -0.03463 0.49533 0.17773 0.51028 0.20417 0.50245 0.16108 0.51747 0.23690 0.50959 0.19673 0.51811 0.22401 0.51816 0.22392 0.51935 0.23925 0.51932 0.23933 0.51937 0.23810 -9.0449 5.8109 0.0279 10.7507 -134.4205 -121.7273 -108.1499 1.5844 0.0533 -0.0779 -12.9880 -0.2947 13.2827 1.5844 0.0533 -0.0779 -350.0428 52.6150 -0.1286 -3.2481 11.5644 0.5209 -14.0322 -2.7721 0.2151 0.3657 -9270.0577 -1114.8128 -328.6573 -178.5845 1.3116 82.7160 0.4102 -0.0860 -0.6123 -1700.3444 -1320.7649 -245.8971 -2.4074 0.5861 -14.3011 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 0 256.1720999999999 AuxInfo=1/0/N:20,18,19,16,17,15,13,12,11,10,14,7,6,8,9,4,5,1,2,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s1s7;s8;s8s9;s7;s6;s5s12;s13s14;s10;s10;s16;s17;s18s19;s4;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466756 0.000000 5.025263 2.282774 0.000000 4.147559 6.373207 6.391631 0.000000 5.223935 1.294576 1.290005 5.673575 0.000000 3.710981 5.006498 5.027389 1.394163 4.279442 0.000000 2.427345 4.808113 4.195925 2.434642 3.786185 1.430555 0.000000 3.669822 7.399250 7.045176 1.399793 6.535407 2.454653 2.851077 0.000000 1.277094 6.148030 5.138378 2.870484 5.014449 2.542970 1.496711 2.501036 0.000000 4.946985 8.772290 8.523299 2.452506 7.970687 3.767981 4.333682 1.486494 3.888084 0.000000 2.410127 7.302397 6.525280 2.408819 6.263654 2.843981 2.495180 1.386615 1.462111 2.537502 0.000000 2.887026 3.646194 2.783424 3.719183 2.491367 2.451834 1.412978 4.263753 2.523467 5.744999 3.803657 0.000000 4.904856 4.160009 4.807534 2.447328 3.773668 1.425404 2.479482 3.749374 3.851564 4.893141 4.268911 2.841946 0.000000 4.288175 2.376718 2.379729 4.193179 1.480428 2.799078 2.431678 5.084368 3.805733 6.503798 4.925680 1.402993 2.429178 0.000000 5.139848 2.762880 3.654932 3.718523 2.494216 2.444028 2.848987 4.898382 4.345641 6.165235 5.132779 2.469092 1.397491 1.420934 0.000000 5.336277 9.849139 9.409631 3.684588 8.971428 4.907589 5.246715 2.520711 4.496773 1.421067 3.063804 6.641123 6.105437 7.535736 7.324494 0.000000 6.112592 9.206740 9.240022 2.935074 8.548637 4.299435 5.158589 2.532719 4.983127 1.422824 3.751650 6.523092 5.144544 7.074761 6.500418 2.447520 0.000000 6.708989 11.145075 10.793189 4.853134 10.313566 6.161771 6.614507 3.816826 5.893510 2.458131 4.447200 8.017969 7.266095 8.861293 8.549114 1.409790 2.822305 0.000000 7.343022 10.583505 10.647397 4.314017 9.949814 5.691373 6.546695 3.826855 6.274148 2.461544 4.947959 7.922298 6.481745 8.474635 7.856569 2.825031 1.411226 2.444751 0.000000 7.604574 11.482472 11.359873 5.111728 10.758940 6.495975 7.176848 4.332247 6.662651 2.845784 5.233790 8.586274 7.432710 9.281674 8.787713 2.450012 2.448593 1.414792 1.413610 0.000000 5.167036 6.768549 7.081028 1.021953 6.232706 2.086590 3.354703 2.088002 3.890266 2.581687 3.320993 4.532837 2.628399 4.773921 4.017097 3.866700 2.615933 4.824445 3.896817 4.841680 0.000000 2.663373 8.278105 7.321012 3.400060 7.184704 3.935612 3.485441 2.150579 2.190211 2.777422 1.092384 4.695903 5.360410 5.907950 6.203238 2.839207 4.068236 4.133948 5.058993 5.091127 4.226031 0.000000 2.561119 4.012195 2.483260 4.596862 2.729263 3.440452 2.165901 4.902222 2.717794 6.383243 4.157708 1.094195 3.936127 2.185116 3.465866 7.139135 7.280095 8.540091 8.659973 9.223033 5.484185 4.871639 0.000000 5.865599 4.818245 5.778152 2.692477 4.657025 2.190327 3.471255 4.091091 4.731175 4.970011 4.892911 3.938063 1.096131 3.427788 2.164992 6.235413 4.951433 7.251667 6.184587 7.234742 2.435853 5.963838 5.032234 0.000000 6.204399 2.405857 3.964614 4.623316 2.682494 3.448407 3.941097 5.882251 5.437743 7.072953 6.203158 3.444454 2.181205 2.173557 1.092758 8.265988 7.279731 9.439928 8.591500 9.589437 4.754501 7.280070 4.351065 2.522185 0.000000 4.795799 9.769657 9.123745 3.987427 8.809100 5.014248 5.089404 2.729120 4.141592 2.180240 2.807331 6.418132 6.299516 7.432796 7.400303 1.095112 3.440858 2.173999 3.919897 3.440755 4.370908 2.374555 6.782567 6.583246 8.391716 0.000000 6.225977 8.614814 8.828906 2.700419 8.052380 3.930662 4.944557 2.763864 5.038654 2.192348 4.026534 6.217394 4.567482 6.605325 5.912226 3.447514 1.097399 3.918413 2.167159 3.434851 2.230475 4.540976 7.055290 4.273711 6.611321 4.356564 0.000000 7.227245 11.988852 11.523216 5.797444 11.113375 7.055350 7.392666 4.690553 6.544682 3.446930 5.124255 8.772738 8.200944 9.685058 9.448994 2.171275 3.917382 1.095092 3.438418 2.179812 5.823489 4.644700 9.214379 8.229391 10.361127 2.497694 5.013459 0.000000 8.246599 11.049592 11.279375 4.984748 10.508484 6.315815 7.284108 4.704418 7.143398 3.450839 5.880969 8.616472 6.938318 9.050308 8.315047 3.920159 2.173627 3.438931 1.095205 2.179277 4.424756 6.052320 9.409618 6.504778 8.957347 5.015080 2.486709 4.346153 0.000000 8.659134 12.541513 12.452601 6.179571 11.839278 7.568982 8.271462 5.427374 7.744116 3.940918 6.306440 9.680390 8.462185 10.360550 9.830154 3.442236 3.441203 2.181801 2.180276 1.095134 5.849349 6.102472 10.316725 8.203428 10.602425 4.344798 4.336903 2.513911 2.512780 0.000000 1.0290202 0.1471125 0.1304163 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= 210 210 210 210 210 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 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= 9870 NPrTT= 51810 LenC2= 8364 LenP2D= 27559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -911.100801394908 -911.138483506678 -0.037682111770 -909.037334207110 2.101149299569 -911.328579072262 -2.291244865152 -911.326936972633 0.001642099629 -911.395248404721 -0.068311432088 -911.498282783710 -0.103034378989 -911.530158692760 -0.031875909050 -911.539753634400 -0.009594941640 -911.540880761434 -0.001127127035 -911.541072290693 -0.000191529259 -911.541102176723 -0.000029886030 -911.541132214273 -0.000030037550 -911.541158680622 -0.000026466348 -911.541172069193 -0.000013388572 -911.541059383238 0.000112685956 -911.541058518561 0.000000864677 -911.541059501830 -0.000000983269 -911.541059710613 -0.000000208783 -911.541059920554 -0.000000209941 -911.541059925369 -0.000000004815 -911.541059926037 -0.000000000668 -911.541059926108 -0.000000000071 -911.541059926138 -0.000000000029 -911.541059926 24 9.085576564106e+02 -4.881712435958e+03 1.683807809771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55855053e+00 2.28619849e+00 1.09911272e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 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 0.029196653 -0.066768588 -0.000353381 0.024432865 0.047795207 0.000108240 0.013595875 -0.049731054 -0.000235026 0.018598758 0.000316448 0.000417379 0.001134099 -0.002434850 0.000016117 -0.014409385 0.008192790 -0.000300293 -0.011257694 -0.010683021 0.000121488 -0.024460564 0.009787382 -0.000829132 -0.035053685 0.036753767 0.000204407 0.009256496 0.005829642 0.000346536 0.038800932 -0.015403850 0.000226736 0.002387500 -0.005736537 -0.000024481 0.008064074 0.012152188 0.000118726 -0.023756090 -0.004420194 0.000043564 -0.009826178 0.023222329 0.000107814 0.000747609 0.000684689 0.013898750 0.000817446 0.001117864 -0.013718957 -0.006054555 0.000711797 0.009407320 -0.005766626 0.000891759 -0.009670466 -0.013043235 0.002538192 0.000046708 -0.003056567 0.007511656 0.000060016 -0.003186999 -0.002122670 0.000062119 0.001047641 -0.004752964 -0.000019813 -0.002119756 0.005581543 0.000038308 0.006852888 -0.000086341 -0.000019020 0.004566129 -0.001367434 0.003848654 0.004647807 -0.001328738 -0.003873070 -0.002931640 0.000257566 0.005559282 -0.002834241 0.000359642 -0.005551576 -0.006389556 0.001131779 -0.000036951 0.066768588 0.014728936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -911.556787601007 -911.564724143685 -0.007936542679 -911.564504640279 0.000219503406 -911.564773405842 -0.000268765563 -911.564774782175 -0.000001376333 -911.564772043481 0.000002738694 -911.564788211230 -0.000016167749 -911.564810718495 -0.000022507264 -911.564810897117 -0.000000178622 -911.564810788564 0.000000108553 -911.564810974282 -0.000000185718 -911.564811006641 -0.000000032359 -911.564811009942 -0.000000003301 -911.564811010378 -0.000000000436 -911.564811010418 -0.000000000040 -911.564811010441 -0.000000000023 -911.564811010 16 9.072833905772e+02 -4.843964459862e+03 1.665684022634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797439 -18.796996 -18.738208 -14.208634 -14.088408 -9.999288 -9.996336 -9.987149 -9.979492 -9.957221 -9.950913 -9.950555 -9.946915 -9.944373 -9.943260 -9.940007 -9.939504 -9.938678 -9.937881 -9.924497 -1.106420 -0.951027 -0.940005 -0.928280 -0.827319 -0.811703 -0.762754 -0.746220 -0.725163 -0.709861 -0.700783 -0.662658 -0.613178 -0.600554 -0.586107 -0.573613 -0.562345 -0.533355 -0.513230 -0.498903 -0.482753 -0.466626 -0.464084 -0.449910 -0.444747 -0.433862 -0.426260 -0.419740 -0.416030 -0.412426 -0.408755 -0.400813 -0.372271 -0.365890 -0.360611 -0.346110 -0.341988 -0.340637 -0.336305 -0.330929 -0.285265 -0.267724 -0.260350 -0.259567 -0.254653 -0.248476 -0.235693 -0.215635 -0.199363 -0.137464 -0.107594 -0.083159 -0.072206 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1.132549 1.141712 1.158376 1.187330 1.198039 1.234133 1.286547 1.315846 1.333199 1.341489 1.416799 1.456758 1.463259 1.550936 1.690267 1.759513 22.219546 22.372881 22.465767 22.502934 22.521792 22.544818 22.560551 22.579702 22.635265 22.643246 22.655957 22.689742 22.717137 22.744886 22.753139 31.345316 31.471703 41.452450 41.560711 41.568252 29.116728 29.116880 29.117613 22.046814 22.044388 15.954277 15.955054 15.955573 15.953986 15.953952 15.953810 15.954668 15.952044 15.954648 15.952826 15.955653 15.954453 15.955943 15.955760 15.952451 2.494338 2.817120 2.052338 2.405659 1.577371 1.546900 1.711816 1.778653 1.697379 1.611068 1.656727 1.901870 1.624265 1.687723 1.631003 1.582043 1.696645 1.320580 1.346141 2.069331 1.648667 1.689958 1.575877 1.808366 1.463595 1.562593 1.573116 1.608660 1.296872 1.392893 1.272498 1.394399 1.559226 1.121404 1.702815 1.395092 1.250068 1.484677 1.602524 1.671545 1.251998 2.075783 1.142858 1.699226 2.387415 1.314675 2.586857 1.768507 2.373039 2.378842 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2.802909 2.759264 2.927564 2.710611 2.829639 2.651319 2.863565 2.845495 2.688281 2.680280 2.786414 2.845849 3.877418 2.959254 3.660998 3.239554 4.870089 5.208108 5.362932 57.411740 57.407207 57.410666 57.412896 57.406222 57.406445 57.407894 57.400691 57.401609 57.395875 57.394075 57.399353 57.389960 57.380900 57.384220 80.067059 80.071123 105.851669 105.839601 105.841962 9.072833905772D+02 PT3835.300S 2017-06-19T22:23:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N 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 -0.214411 -0.205311 -0.194791 -0.427302 0.024344 0.303301 0.187347 0.215898 0.125770 0.245974 -0.430779 -0.533511 -0.383512 0.403202 -0.392903 -0.385382 -0.384948 -0.223078 -0.222924 -0.236355 0.326938 0.285545 0.336477 0.245633 0.293682 0.257887 0.257923 0.241405 0.241350 0.242533 0.00000 -9.99929 -9.99634 -9.98715 -9.97949 -9.95722 -9.95091 -9.95055 -9.94692 -9.94437 -9.94326 -9.94001 -9.93950 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0.04512 -0.01901 0.01423 -0.00263 -0.00613 -0.00090 -0.00229 -0.00173 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85916 0.97421 0.87065 1.29217 1.06923 1.00150 0.42791 0.26233 0.35883 1.13276 0.85883 0.99066 0.92914 1.23189 1.01507 1.03957 0.37945 0.27132 0.36611 1.13277 0.85881 0.99238 0.92885 1.30198 0.95052 1.03224 0.41211 0.23075 0.35731 1.15909 0.83115 0.82120 0.76080 0.98014 1.00432 1.14648 0.13346 0.20723 0.44112 1.15966 0.83047 0.89402 0.64754 1.00383 0.94405 0.96104 0.17665 0.07065 0.29249 1.17437 0.81383 0.76518 0.34902 0.82916 0.94694 0.80135 0.04058 -0.14360 0.15409 1.17431 0.81378 0.74919 0.49288 0.92311 0.89061 0.80684 -0.08957 -0.16577 0.20093 1.17441 0.81386 0.76667 0.34865 0.89439 0.87646 0.79259 -0.10612 -0.06795 0.20434 1.17451 0.81386 0.78176 0.30578 0.91871 0.85547 0.73629 0.03662 0.06733 0.17224 1.17433 0.81389 0.75176 0.45339 0.89301 0.84364 0.87413 -0.11142 0.07724 -0.09428 1.17430 0.81398 0.74438 0.58157 0.91980 0.91504 0.80623 0.11527 0.12130 0.25061 1.17437 0.81390 0.75459 0.61281 0.92835 0.95110 0.73467 0.19465 0.16541 0.18085 1.17431 0.81409 0.74539 0.54940 0.92045 0.91058 0.80500 0.08142 0.12653 0.24532 1.17436 0.81395 0.76266 0.38628 0.77625 0.94499 0.86147 -0.06394 -0.23644 0.19137 1.17439 0.81402 0.75616 0.57976 0.93773 0.92162 0.75120 0.10778 0.12295 0.20246 1.17439 0.81400 0.75369 0.56520 0.91854 0.82333 0.86760 0.05492 0.21835 0.18796 1.17437 0.81403 0.74920 0.56045 0.92626 0.82189 0.86637 0.12435 0.20678 0.16683 1.17442 0.81412 0.75612 0.53197 0.92262 0.81843 0.86231 0.05269 0.15505 0.14098 1.17442 0.81413 0.75600 0.53141 0.91145 0.82515 0.86693 -0.00133 0.19880 0.15230 1.17443 0.81415 0.75788 0.53571 0.94128 0.81230 0.84410 0.14290 0.13970 0.06686 0.49210 0.17808 0.50925 0.22379 0.49893 0.16994 0.51305 0.24549 0.50561 0.20183 0.51440 0.22794 0.51607 0.24794 0.51463 0.24732 0.51505 0.24906 0.51460 0.24519 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 O N N 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 -0.248527 -0.214804 -0.197722 -0.484986 0.019598 0.269079 0.203683 0.302692 0.137435 0.324312 -0.442485 -0.510688 -0.372494 0.389050 -0.368078 -0.377968 -0.410533 -0.228708 -0.229270 -0.229309 0.329817 0.266957 0.331130 0.241464 0.292558 0.257652 0.235990 0.238051 0.235895 0.240210 0.00000 -3.87202830e+00 2.25883381e+00 -5.87917200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8417 5.7414 -1.4943 11.4916 -131.2122 -119.8666 -113.2357 2.3176 -2.1379 -2.4845 -9.7740 1.5716 8.2024 2.3176 -2.1379 -2.4845 -379.5865 51.2299 -12.9690 -18.4088 4.5323 7.6593 -3.4822 2.3956 -25.9169 29.4839 -9298.0357 -1202.7513 -359.0224 -147.7435 30.5780 66.1653 213.4734 56.7489 189.3771 -1672.2877 -1432.9666 -248.4249 -14.9500 11.5894 2.0081 0 -911.564811 4.632E-9 8.428E-5 -7.2667348,1.1684163,6.0983185,1.7230804,-1.5895068,-1.8471606 C01[X(C15H10N2O3)] -3.8720283 2.2588338 -0.5879172 @ 0.000035138 -0.000102822 -0.000004385 0.000103985 0.000041028 -0.000004778 0.000112102 -0.000147519 0.000053583 0.000000323 0.000000283 -0.000064729 -0.000406517 0.000136761 -0.000053633 -0.000082313 -0.000007129 0.000009017 -0.000006142 -0.000097337 -0.000001325 0.000124080 -0.000118737 0.000031884 0.000044319 0.000141613 0.000085048 -0.000130805 0.000079780 0.000042367 -0.000064678 0.000028232 -0.000067759 -0.000133874 -0.000004524 0.000005103 0.000029971 0.000076171 -0.000025344 0.000433105 -0.000054067 0.000016661 -0.000137231 0.000037563 -0.000009760 0.000064428 -0.000019606 0.000007311 0.000066356 -0.000009970 -0.000092730 -0.000040823 -0.000013090 -0.000016345 -0.000067004 0.000018628 0.000019349 -0.000033725 0.000017142 -0.000003364 -0.000016826 0.000047999 0.000042353 -0.000010743 -0.000005896 0.000019357 0.000018957 0.000003502 0.000005707 0.000002783 0.000004266 -0.000005461 -0.000003032 -0.000000989 -0.000000845 0.000052942 -0.000027577 0.000002181 0.000031515 -0.000002838 0.000015412 0.000003064 0.000005782 0.000027737 0.000017065 -0.000009716 -0.000033934 -0.000006421 -0.000016932 0.000001324 256.1720999999999 AuxInfo=1/0/N:20,18,19,16,17,15,13,12,11,10,14,7,6,8,9,4,5,1,2,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s1s7;s8;s8s9;s7;s6;s5s12;s13s14;s10;s10;s16;s17;s18s19;s4;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000092616 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,13,12,11,10,14,7,6,8,9,4,5,1,2,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s1s7;s8;s8s9;s7;s6;s5s12;s13s14;s10;s10;s16;s17;s18s19;s4;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9209.inp" -scrdir="/scratch/" chk=000092616-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 000092616 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 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000444 0.000091 0.018986 0.005777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.664630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.4322504341 220 520 220 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 256.1720999999999 AuxInfo=1/0/N:20,18,19,16,17,15,13,12,11,10,14,7,6,8,9,4,5,1,2,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s1s7;s8;s8s9;s7;s6;s5s12;s13s14;s10;s10;s16;s17;s18s19;s4;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466755 0.000000 5.025263 2.282774 0.000000 4.147558 6.373206 6.391631 0.000000 5.223935 1.294576 1.290004 5.673574 0.000000 3.710981 5.006498 5.027389 1.394163 4.279442 0.000000 2.427345 4.808113 4.195925 2.434642 3.786185 1.430555 0.000000 3.669822 7.399249 7.045176 1.399793 6.535406 2.454652 2.851077 0.000000 1.277093 6.148030 5.138379 2.870484 5.014449 2.542970 1.496710 2.501036 0.000000 4.946985 8.772289 8.523299 2.452506 7.970687 3.767981 4.333682 1.486494 3.888084 0.000000 2.410127 7.302396 6.525280 2.408819 6.263654 2.843981 2.495180 1.386615 1.462111 2.537503 0.000000 2.887026 3.646194 2.783424 3.719183 2.491367 2.451834 1.412978 4.263753 2.523467 5.744999 3.803657 0.000000 4.904856 4.160009 4.807534 2.447328 3.773668 1.425404 2.479483 3.749373 3.851564 4.893141 4.268911 2.841947 0.000000 4.288174 2.376718 2.379729 4.193179 1.480428 2.799078 2.431679 5.084368 3.805733 6.503797 4.925680 1.402993 2.429178 0.000000 5.139848 2.762880 3.654932 3.718523 2.494216 2.444028 2.848987 4.898382 4.345641 6.165235 5.132779 2.469092 1.397492 1.420933 0.000000 5.336277 9.849138 9.409631 3.684588 8.971428 4.907589 5.246715 2.520711 4.496774 1.421066 3.063804 6.641123 6.105436 7.535736 7.324494 0.000000 6.112592 9.206739 9.240023 2.935074 8.548637 4.299435 5.158589 2.532719 4.983128 1.422824 3.751651 6.523092 5.144544 7.074761 6.500419 2.447520 0.000000 6.708989 11.145075 10.793189 4.853134 10.313566 6.161771 6.614506 3.816826 5.893511 2.458130 4.447200 8.017969 7.266095 8.861293 8.549114 1.409790 2.822305 0.000000 7.343022 10.583505 10.647398 4.314018 9.949814 5.691373 6.546695 3.826855 6.274149 2.461544 4.947959 7.922298 6.481744 8.474635 7.856569 2.825031 1.411226 2.444751 0.000000 7.604574 11.482472 11.359873 5.111729 10.758940 6.495975 7.176849 4.332248 6.662652 2.845785 5.233790 8.586275 7.432710 9.281675 8.787714 2.450012 2.448593 1.414792 1.413611 0.000000 5.167036 6.768549 7.081029 1.021953 6.232707 2.086590 3.354703 2.088002 3.890267 2.581687 3.320993 4.532838 2.628399 4.773921 4.017097 3.866699 2.615933 4.824444 3.896816 4.841679 0.000000 2.663373 8.278105 7.321012 3.400060 7.184704 3.935612 3.485441 2.150578 2.190212 2.777422 1.092384 4.695904 5.360410 5.907950 6.203238 2.839207 4.068235 4.133947 5.058992 5.091127 4.226030 0.000000 2.561119 4.012195 2.483260 4.596862 2.729262 3.440452 2.165901 4.902222 2.717794 6.383243 4.157708 1.094195 3.936127 2.185117 3.465866 7.139135 7.280095 8.540091 8.659974 9.223033 5.484185 4.871639 0.000000 5.865598 4.818244 5.778151 2.692477 4.657025 2.190327 3.471255 4.091090 4.731174 4.970011 4.892911 3.938063 1.096130 3.427788 2.164992 6.235413 4.951433 7.251666 6.184587 7.234742 2.435854 5.963838 5.032234 0.000000 6.204398 2.405857 3.964614 4.623315 2.682494 3.448406 3.941097 5.882250 5.437742 7.072953 6.203158 3.444454 2.181205 2.173557 1.092757 8.265988 7.279730 9.439927 8.591499 9.589437 4.754501 7.280069 4.351065 2.522184 0.000000 4.795799 9.769656 9.123745 3.987426 8.809099 5.014248 5.089404 2.729120 4.141592 2.180240 2.807331 6.418132 6.299515 7.432795 7.400303 1.095113 3.440858 2.173998 3.919897 3.440756 4.370907 2.374554 6.782567 6.583245 8.391715 0.000000 6.225977 8.614814 8.828906 2.700420 8.052381 3.930663 4.944557 2.763865 5.038655 2.192348 4.026534 6.217395 4.567482 6.605325 5.912227 3.447513 1.097399 3.918413 2.167159 3.434851 2.230475 4.540976 7.055291 4.273712 6.611321 4.356564 0.000000 7.227246 11.988852 11.523217 5.797444 11.113375 7.055350 7.392666 4.690553 6.544683 3.446930 5.124256 8.772739 8.200944 9.685059 9.448995 2.171276 3.917383 1.095093 3.438419 2.179813 5.823489 4.644700 9.214380 8.229392 10.361128 2.497695 5.013460 0.000000 8.246599 11.049592 11.279375 4.984749 10.508484 6.315815 7.284108 4.704418 7.143399 3.450840 5.880970 8.616473 6.938318 9.050308 8.315048 3.920159 2.173627 3.438931 1.095205 2.179277 4.424756 6.052320 9.409618 6.504779 8.957347 5.015080 2.486709 4.346153 0.000000 8.659134 12.541512 12.452602 6.179571 11.839278 7.568982 8.271461 5.427375 7.744116 3.940918 6.306440 9.680390 8.462184 10.360550 9.830154 3.442235 3.441203 2.181802 2.180276 1.095133 5.849348 6.102471 10.316725 8.203428 10.602425 4.344798 4.336902 2.513912 2.512779 0.000000 C15H10N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:20,18,19,16,17,15,13,12,11,10,14,7,6,8,9,4,5,1,2,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s1s7;s8;s8s9;s7;s6;s5s12;s13s14;s10;s10;s16;s17;s18s19;s4;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0290203 0.1471125 0.1304163 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= 9870 NPrTT= 51810 LenC2= 8364 LenP2D= 27559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -911.109373978692 -911.141775070530 -0.032401091838 -909.097784749999 2.043990320531 -911.297643715881 -2.199858965882 -911.222004195374 0.075639520507 -911.486262048529 -0.264257853155 -911.545444057851 -0.059182009322 -911.561950638701 -0.016506580851 -911.564289916192 -0.002339277490 -911.564639623971 -0.000349707779 -911.564649403394 -0.000009779424 -911.564659394662 -0.000009991268 -911.564792422837 -0.000133028175 -911.564623345333 0.000169077504 -911.564792325122 -0.000168979789 -911.564806405702 -0.000014080580 -911.564806480906 -0.000000075204 -911.564806677741 -0.000000196835 -911.564806712750 -0.000000035009 -911.564806713968 -0.000000001218 -911.564806714319 -0.000000000351 -911.564806714344 -0.000000000025 -911.564806714 22 9.072834903844e+02 -4.843964703631e+03 1.665684156098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906134. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.12D-14 1.08D-09 XBig12= 1.08D+03 1.59D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.12D-14 1.08D-09 XBig12= 7.24D+02 6.88D+00. 90 vectors produced by pass 2 Test12= 1.12D-14 1.08D-09 XBig12= 2.08D+00 1.07D-01. 90 vectors produced by pass 3 Test12= 1.12D-14 1.08D-09 XBig12= 1.74D-03 4.39D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.08D-09 XBig12= 2.82D-07 6.41D-05. 26 vectors produced by pass 5 Test12= 1.12D-14 1.08D-09 XBig12= 4.57D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 1.12D-14 1.08D-09 XBig12= 1.37D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 469 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.081 -3.538 198.784 3.543 5.381 80.662 646.198 -31.069 565.337 11.952 3.566 134.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.500S 2017-06-19T22:32:51.000+02:00 -18.79744 -18.79700 -18.73820 -14.20863 -14.08841 -9.99929 -9.99633 -9.98715 -9.97949 -9.95722 -9.95091 -9.95056 -9.94692 -9.94437 -9.94326 -9.94000 -9.93950 -9.93867 -9.93787 -9.92450 -1.10642 -0.95103 -0.94000 -0.92828 -0.82732 -0.81170 -0.76275 -0.74622 -0.72516 -0.70986 -0.70078 -0.66266 -0.61318 -0.60055 -0.58611 -0.57361 -0.56234 -0.53335 -0.51323 -0.49890 -0.48275 -0.46663 -0.46408 -0.44991 -0.44475 -0.43386 -0.42626 -0.41974 -0.41603 -0.41243 -0.40876 -0.40081 -0.37227 -0.36588 -0.36061 -0.34611 -0.34198 -0.34063 -0.33630 -0.33093 -0.28527 -0.26773 -0.26035 -0.25957 -0.25465 -0.24847 -0.23569 -0.21563 -0.19936 -0.13747 -0.10760 -0.08316 -0.07221 -0.05248 -0.03762 0.02006 0.02498 0.05527 0.06391 0.07046 0.09111 0.10138 0.10384 0.10778 0.11390 0.12418 0.12965 0.13594 0.14040 0.15041 0.15099 0.16666 0.17068 0.17560 0.18052 0.18638 0.19365 0.21777 0.22418 0.22480 0.23102 0.24211 0.24620 0.25091 0.26212 0.26963 0.27161 0.28262 0.29052 0.29925 0.30438 0.31019 0.31140 0.31703 0.32226 0.32485 0.33423 0.33809 0.34086 0.34571 0.35311 0.35933 0.36483 0.37007 0.37241 0.37670 0.38001 0.38539 0.39477 0.40597 0.41296 0.42468 0.43884 0.44333 0.44499 0.44946 0.46635 0.46975 0.47374 0.50083 0.50851 0.51825 0.53377 0.54259 0.54409 0.56136 0.58241 0.58338 0.59212 0.59770 0.59924 0.62154 0.62450 0.63181 0.64178 0.65168 0.67061 0.68001 0.69381 0.71025 0.73816 0.74279 0.77361 0.78933 0.81129 0.82227 0.83086 0.85165 0.85835 0.88360 0.89810 0.90330 0.91572 0.91915 0.93879 0.95562 0.96145 0.99117 1.00865 1.02738 1.04389 1.05243 1.09508 1.10746 1.13257 1.14167 1.15836 1.18734 1.19804 1.23412 1.28655 1.31585 1.33319 1.34148 1.41682 1.45676 1.46328 1.55093 1.69026 1.75951 22.21955 22.37288 22.46577 22.50293 22.52180 22.54481 22.56055 22.57971 22.63526 22.64325 22.65596 22.68974 22.71714 22.74489 22.75314 31.34531 31.47170 41.45245 41.56071 41.56826 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 O N N 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 -0.248528 -0.214806 -0.197726 -0.484912 0.019603 0.268926 0.203636 0.302651 0.137503 0.324402 -0.442493 -0.510632 -0.372332 0.389022 -0.368145 -0.378022 -0.410553 -0.228728 -0.229244 -0.229310 0.329827 0.266973 0.331112 0.241433 0.292563 0.257662 0.235977 0.238068 0.235871 0.240206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.248528 -0.214806 -0.197726 -0.155086 0.019603 0.268926 0.203636 0.302651 0.137503 0.324402 -0.175521 -0.179519 -0.130899 0.389022 -0.075582 -0.120360 -0.174576 0.009340 0.006627 0.010895 0.00000 3.86522123e+00 -2.32732492e+00 2.89328740e-01 3.56081310e+02 -3.53808862e+00 1.98784222e+02 3.54272230e+00 5.38104467e+00 8.06615027e+01 -8.7635 -3.5694 -0.0006 -0.0003 0.0001 5.7059 33.5000 45.7059 58.6303 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 33.4326 45.6550 58.6154 75.2109 99.0723 155.3541 158.9482 182.7121 218.0799 235.8743 290.4155 304.5461 344.9694 385.0947 403.3647 436.8864 471.9531 495.1546 511.1396 523.6537 525.1353 590.1087 613.1730 614.6152 625.7875 654.3791 659.6234 667.1681 702.2682 715.9397 734.9662 771.6952 778.8030 797.8803 836.2271 853.4018 871.1732 883.4216 918.5741 932.2245 979.8697 981.3742 987.3249 989.5836 1003.7475 1024.8317 1049.9722 1054.0748 1088.8297 1116.3946 1141.7220 1178.1377 1196.4595 1209.0255 1233.2233 1255.3532 1259.3537 1289.5875 1319.9956 1345.2405 1365.0620 1383.1183 1403.5553 1428.3898 1436.5015 1472.9786 1484.8921 1501.1256 1547.1738 1582.6098 1593.6971 1607.6634 1614.6965 1633.4753 3115.4996 3134.1733 3136.4546 3146.5150 3157.5569 3172.3534 3173.5172 3185.1243 3187.1678 3540.6193 6.7636 5.1207 9.7084 5.9845 6.4025 6.3824 9.0535 4.2904 6.4504 6.5052 8.7694 6.1936 6.1518 6.7405 2.8373 3.6302 4.5858 8.1174 6.3203 4.3570 5.4320 5.0034 3.5054 4.1419 2.0737 3.6318 3.9472 6.9520 1.7781 5.3704 8.4917 2.2681 2.5744 5.1935 1.5892 1.2559 1.6230 5.5539 3.9135 1.6414 1.5746 1.4037 1.3659 3.9076 1.3313 2.7443 2.3224 1.9015 1.6077 4.8422 1.2666 1.0535 1.1246 6.9703 2.0545 2.0806 2.0324 2.4407 1.4365 2.1200 9.5794 6.2677 4.5009 6.8650 2.3755 2.8387 2.4933 4.2604 9.8028 5.2972 4.6308 7.9457 6.1755 6.4992 1.0887 1.0909 1.0863 1.0912 1.0961 1.1016 1.0923 1.0922 1.0948 1.0771 0.0045 0.0063 0.0197 0.0199 0.0370 0.0908 0.1348 0.0844 0.1807 0.2132 0.4358 0.3385 0.4313 0.5889 0.2720 0.4082 0.6018 1.1726 0.9729 0.7039 0.8826 1.0266 0.7765 0.9218 0.4785 0.9163 1.0119 1.8232 0.5167 1.6219 2.7026 0.7958 0.9200 1.9480 0.6547 0.5389 0.7257 2.5538 1.9455 0.8404 0.8907 0.7965 0.7845 2.2546 0.7903 1.6982 1.5085 1.2448 1.1230 3.5557 0.9728 0.8615 0.9485 6.0030 1.8409 1.9318 1.8991 2.3915 1.4747 2.2604 10.5170 7.0645 5.2241 8.2525 2.8882 3.6287 3.2391 5.6563 13.8254 7.8171 6.9297 12.0996 9.4865 10.2173 6.2260 6.3138 6.2962 6.3652 6.4385 6.5317 6.4812 6.5282 6.5523 7.9557 0.2441 0.5351 1.9888 0.7077 0.2286 1.8530 1.8526 0.5311 0.0433 0.9080 3.3796 1.9783 0.8602 5.0316 0.3967 2.4293 5.2097 3.4790 13.8594 8.5575 5.9964 3.4830 9.5640 7.5895 33.8025 1.1918 21.8555 11.2864 39.6611 30.2108 18.9836 35.2812 21.1908 3.2892 48.1028 1.5326 35.1775 7.1258 8.8453 2.9344 2.3074 16.4423 1.7834 1.3291 0.0436 5.2596 7.2174 35.3680 11.5207 6.0417 51.7106 0.0125 14.5419 518.9501 57.3972 9.2419 6.0605 5.0598 2.8428 10.2763 75.3122 0.2774 126.9317 15.2374 11.0346 23.6998 40.4895 185.7279 120.5002 41.5291 9.9142 87.4519 6.9322 354.9601 11.2840 6.9513 0.4220 9.4861 21.6889 21.3424 11.4085 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