Gaussian 09 GINC-KIMIK2026 CBGUSER 000281556 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.21369999999973 0 1 AuxInfo=1/0/N:26,22,23,21,18,19,14,17,15,25,10,9,11,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s8;s1s8s11;s9;;s7s15;s12;s10;s11;s2s6s15;s14s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s15;s15;s16;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10352.inp" -scrdir="/scratch/" chk=000281556.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 000281556 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 15 15 15 15 16 16 17 17 18 18 19 19 21 22 22 23 25 26 26 26 13 20 24 42 24 25 12 20 31 16 25 38 9 12 13 10 14 11 18 13 19 17 21 27 16 20 28 29 24 30 21 32 22 33 23 34 35 23 36 37 26 39 40 41 1.2135 1.2122 1.3737 0.9973 1.2031 1.2175 1.4163 1.4169 1.0396 1.4697 1.4123 1.0202 1.4333 1.3961 1.4849 1.4828 1.3758 1.4316 1.381 1.5007 1.3792 1.4254 1.4197 1.0859 1.5388 1.5167 1.118 1.1149 1.5325 1.1403 1.3821 1.0972 1.4137 1.0877 1.4134 1.0903 1.093 1.3904 1.0911 1.0897 1.4931 1.1022 1.0977 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 24 12 12 20 16 16 25 9 9 12 8 8 10 9 9 11 10 10 13 6 6 8 1 1 8 9 9 21 16 16 16 20 20 28 7 7 7 15 15 24 12 12 21 10 10 22 11 11 23 2 2 6 14 14 17 18 18 23 19 19 22 3 3 4 5 5 7 25 25 25 39 39 40 3 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 42 20 31 31 25 38 38 12 13 13 10 14 14 11 18 18 13 19 19 8 17 17 8 11 11 21 27 27 20 28 29 28 29 29 15 24 30 24 30 30 21 32 32 22 33 33 23 34 34 6 15 15 17 35 35 23 36 36 22 37 37 4 16 16 7 26 26 39 40 41 40 41 41 112.7908 126.0691 115.2786 118.5041 120.1027 117.3591 122.5217 120.4079 109.5104 130.0779 107.8621 121.1861 130.9509 108.4371 131.0317 120.5311 108.7676 121.1611 130.0712 118.3947 123.3483 118.2509 126.5476 128.0328 105.4143 117.903 121.9653 120.1315 115.7539 108.9753 108.6739 107.544 110.7679 104.5164 113.451 110.5114 108.2497 109.8299 107.2507 107.2991 120.237 119.2091 120.5534 118.1533 121.5353 120.3114 118.1393 121.1609 120.6998 122.4122 123.1255 114.4309 122.0077 118.4881 119.5043 121.2391 118.8618 119.899 120.776 119.1304 120.0935 120.9034 111.0318 128.0647 119.3746 125.8461 114.7788 110.2845 112.9575 111.9778 107.3727 106.708 107.2272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 42 42 20 20 31 31 12 12 31 31 25 25 25 38 38 38 16 16 38 38 12 12 13 13 9 9 13 13 9 9 12 12 8 8 14 14 8 8 10 10 9 9 18 18 9 9 11 11 10 10 19 19 10 10 13 13 6 6 8 8 9 9 27 27 20 20 20 28 28 28 29 29 29 16 16 28 28 29 29 7 7 15 15 30 30 12 12 32 32 10 10 33 33 11 11 34 34 18 18 36 36 5 5 5 7 7 7 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 25 25 25 25 25 25 24 24 12 12 12 12 20 20 20 20 16 16 16 16 16 16 25 25 25 25 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 4 16 8 17 8 17 2 15 2 15 15 24 30 15 24 30 5 26 5 26 10 14 10 14 6 17 6 17 1 11 1 11 11 18 11 18 21 27 21 27 13 19 13 19 22 33 22 33 1 8 1 8 23 34 23 34 21 32 21 32 17 35 17 35 7 24 30 7 24 30 7 24 30 2 6 2 6 2 6 3 4 3 4 3 4 14 35 14 35 23 36 23 36 22 37 22 37 19 37 19 37 39 40 41 39 40 41 1.7465 -178.1329 -170.8152 10.0934 4.6674 -174.424 -2.278 179.7017 -177.6295 4.3503 95.6583 -140.487 -23.2505 -82.8994 40.9552 158.1918 0.2635 -179.4889 178.7443 -1.0081 179.7477 -0.5622 -0.8964 178.7937 -178.1262 1.0121 2.6672 -178.1944 -178.2897 0.9264 0.9844 -179.7996 0.5042 -179.4236 -179.1448 0.9274 -0.1319 179.9917 179.4775 -0.3988 0.0791 -179.8291 -179.9842 0.1077 179.8633 -0.0794 -0.0571 -179.9999 178.5953 -0.6051 -1.5074 179.2922 -0.0861 179.8319 -179.9724 -0.0545 178.2958 -1.9558 -0.7968 178.9516 0.3532 -179.6714 -179.7681 0.2073 65.5004 -58.7249 -175.0185 -173.1812 62.5935 -53.7001 -59.8527 175.922 59.6284 107.3671 -74.6285 -14.716 163.2884 -128.3593 49.6451 -35.2375 144.8939 90.6782 -89.1904 -153.0587 27.0727 0.1147 -179.8604 -179.6302 0.3946 -0.0093 -179.9707 179.9341 -0.0272 0.0191 179.9724 -179.8993 0.054 0.0292 -179.9236 179.9902 0.0374 0.5952 120.7457 -118.0697 -179.671 -59.5204 61.6642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14946 LenP2D= 46681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.64D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00244 0.00257 0.00360 0.00722 0.01175 0.01178 0.01408 0.01453 0.01545 0.01612 0.01656 0.01713 0.01740 0.01786 0.01932 0.01970 0.01990 0.02002 0.02061 0.02074 0.02084 0.02105 0.02131 0.02190 0.02204 0.02212 0.02272 0.03265 0.03725 0.03976 0.04118 0.04220 0.04315 0.05301 0.05526 0.06281 0.07113 0.07182 0.07872 0.08919 0.12565 0.13898 0.15344 0.15855 0.15949 0.16000 0.16000 0.16001 0.16002 0.16016 0.16025 0.16092 0.16236 0.16613 0.18363 0.20470 0.21374 0.21860 0.22004 0.22125 0.22622 0.23379 0.23476 0.24161 0.24408 0.24516 0.24741 0.24931 0.25031 0.25051 0.25475 0.26030 0.26346 0.28880 0.29134 0.29625 0.30540 0.31621 0.31834 0.32072 0.32461 0.32647 0.32945 0.33507 0.33902 0.34090 0.34225 0.34474 0.34695 0.34802 0.34858 0.35106 0.35323 0.35904 0.35949 0.36270 0.38005 0.40221 0.41016 0.41326 0.41832 0.42659 0.43174 0.43398 0.44405 0.45676 0.46000 0.47221 0.47474 0.48091 0.48429 0.48833 0.48955 0.56364 0.78331 0.84458 0.92584 0.98503 1.01497 RFO step: Lambda=-7.52221228D-08. 1 2 3 0.00166547 0.00000133 0.00000000 0.00000042 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.41302 2.39482 2.65484 1.87952 2.35150 2.40069 2.66351 2.64596 1.95535 2.76845 2.63017 1.93072 2.69502 2.67675 2.80432 2.81642 2.64699 2.70206 2.65331 2.83072 2.65091 2.70463 2.69508 2.06828 2.97349 2.88735 2.08312 2.08708 2.88155 2.08969 2.66331 2.06122 2.68770 2.06974 2.68238 2.06888 2.07075 2.67540 2.07052 2.06922 2.87251 2.08111 2.08669 2.08860 1.91693 2.23086 1.99274 2.05934 2.09280 2.06418 2.12425 2.13359 1.90899 2.24058 1.88272 2.09693 2.30353 1.89203 2.29688 2.09428 1.89313 2.12515 2.26490 2.05106 2.17941 2.05264 2.20210 2.23319 1.84786 2.05566 2.12735 2.10018 1.98645 1.88602 1.85430 1.87128 1.96039 1.90331 1.97652 1.96161 1.88304 1.91556 1.83756 1.88270 2.08566 2.08126 2.11626 2.06793 2.11894 2.09632 2.06276 2.10293 2.11749 2.15387 2.12853 2.00073 2.14186 2.07765 2.06367 2.11601 2.08379 2.08339 2.10025 2.09430 2.08863 2.14432 1.94942 2.18907 2.10742 2.15302 2.02235 1.90194 1.97071 1.89628 1.90950 1.89121 1.89264 0.04929 -3.06436 -3.11358 0.04129 0.00375 -3.12456 0.03320 -3.11921 -3.08332 0.04745 1.42134 -2.67867 -0.60522 -1.78623 0.39695 2.47040 -0.03817 3.13233 -3.11145 0.05905 3.13881 -0.00419 -0.00909 3.13110 -3.12183 0.00747 0.02735 -3.12654 -3.12298 0.00951 0.01182 -3.13888 0.00506 -3.13411 -3.13490 0.00911 -0.00067 3.14130 3.13913 -0.00209 0.00092 -3.13946 3.14042 0.00005 3.13890 -0.00132 -0.00005 -3.14027 3.12601 -0.00626 -0.01693 3.13398 0.00015 3.13797 -3.13993 -0.00211 3.12232 -0.01821 -0.00597 3.13668 0.00202 -3.14090 -3.13995 0.00032 1.17755 -1.03024 -3.05235 -3.02936 1.04604 -0.97607 -0.98886 3.08654 1.06443 1.67811 -1.45284 -0.40656 2.74567 -2.49708 0.65516 -0.38842 2.78198 1.82778 -1.28502 -2.46207 0.70832 0.00139 -3.13889 -3.14129 0.00162 -0.00017 -3.14077 3.14007 -0.00053 -0.00036 3.13966 -3.13815 0.00187 0.00038 -3.13965 3.14098 0.00095 0.61049 2.73608 -1.44682 -2.56085 -0.43526 1.66503 0.00000 0.00001 -0.00006 0.00000 0.00006 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00009 0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 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0.00002 -0.00003 -0.00006 -0.00009 -0.00012 -0.00003 -0.00004 0.00005 0.00004 0.00000 0.00002 -0.00009 -0.00007 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00004 0.00003 0.00006 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00002 0.00003 -0.00004 0.00001 -0.00006 -0.00001 -0.00013 -0.00022 -0.00014 -0.00008 -0.00018 -0.00010 -0.00014 -0.00023 -0.00015 0.00022 0.00008 0.00021 0.00007 0.00022 0.00008 -0.00028 -0.00024 -0.00019 -0.00016 -0.00023 -0.00020 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00018 0.00010 -0.00035 -0.00015 -0.00023 -0.00004 0.00000 -0.00025 0.00000 0.00009 -0.00005 0.00003 0.00000 -0.00003 -0.00004 0.00009 -0.00001 -0.00002 0.00000 0.00006 0.00002 0.00002 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00004 0.00001 -0.00009 0.00007 0.00001 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 -0.00002 -0.00001 0.00005 0.00005 -0.00023 0.00005 0.00017 0.00000 0.00012 -0.00014 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00011 0.00005 -0.00001 0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00037 0.00006 0.00015 0.00018 -0.00002 0.00001 -0.00011 0.00012 0.00002 -0.00009 0.00018 -0.00011 -0.00005 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00012 0.00017 -0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00016 0.00005 -0.00020 0.00000 0.00009 -0.00010 0.00007 0.00006 -0.00017 0.00009 -0.00012 0.00006 0.00007 0.00004 0.00039 0.00044 0.00003 0.00008 0.00032 0.00015 0.00069 0.00053 0.00051 0.00039 0.00033 0.00006 -0.00005 -0.00011 0.00024 0.00074 0.00068 0.00118 0.00006 -0.00001 -0.00008 -0.00015 0.00011 0.00006 0.00028 0.00023 0.00015 0.00007 0.00000 -0.00008 0.00006 0.00016 0.00015 0.00024 -0.00002 0.00000 -0.00011 -0.00009 -0.00002 0.00007 -0.00010 -0.00002 -0.00010 -0.00011 0.00000 0.00000 -0.00011 -0.00003 -0.00020 -0.00013 0.00002 0.00004 0.00013 0.00014 -0.00013 -0.00014 -0.00007 -0.00009 0.00001 0.00002 -0.00001 0.00000 -0.00081 -0.00081 -0.00073 -0.00077 -0.00077 -0.00069 -0.00065 -0.00065 -0.00057 -0.00162 -0.00146 -0.00159 -0.00143 -0.00172 -0.00155 0.00045 0.00041 0.00032 0.00029 0.00043 0.00039 0.00004 0.00003 0.00006 0.00005 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00074 0.00094 0.00094 0.00022 0.00042 0.00042 2.41298 2.39482 2.65459 1.87952 2.35159 2.40063 2.66354 2.64595 1.95532 2.76842 2.63026 1.93071 2.69500 2.67675 2.80438 2.81643 2.64702 2.70207 2.65332 2.83078 2.65093 2.70462 2.69512 2.06830 2.97340 2.88742 2.08313 2.08705 2.88158 2.08969 2.66334 2.06122 2.68773 2.06975 2.68241 2.06889 2.07075 2.67540 2.07053 2.06923 2.87259 2.08110 2.08669 2.08865 1.91698 2.23063 1.99279 2.05951 2.09279 2.06430 2.12411 2.13360 1.90902 2.24055 1.88272 2.09689 2.30357 1.89203 2.29689 2.09426 1.89314 2.12515 2.26489 2.05112 2.17930 2.05269 2.20209 2.23324 1.84782 2.05568 2.12734 2.10016 1.98608 1.88608 1.85444 1.87146 1.96037 1.90332 1.97641 1.96173 1.88306 1.91547 1.83774 1.88258 2.08561 2.08126 2.11631 2.06794 2.11894 2.09631 2.06277 2.10293 2.11749 2.15375 2.12870 2.00068 2.14186 2.07764 2.06368 2.11601 2.08378 2.08340 2.10024 2.09430 2.08864 2.14448 1.94947 2.18887 2.10742 2.15311 2.02226 1.90201 1.97077 1.89612 1.90958 1.89109 1.89270 0.04936 -3.06432 -3.11320 0.04173 0.00377 -3.12448 0.03352 -3.11905 -3.08263 0.04798 1.42185 -2.67828 -0.60489 -1.78616 0.39689 2.47029 -0.03793 3.13307 -3.11077 0.06023 3.13886 -0.00420 -0.00917 3.13095 -3.12171 0.00753 0.02763 -3.12631 -3.12283 0.00958 0.01181 -3.13896 0.00513 -3.13395 -3.13475 0.00935 -0.00070 3.14130 3.13901 -0.00218 0.00090 -3.13939 3.14032 0.00003 3.13880 -0.00143 -0.00004 -3.14027 3.12590 -0.00629 -0.01714 3.13385 0.00017 3.13801 -3.13981 -0.00197 3.12220 -0.01836 -0.00605 3.13658 0.00203 -3.14087 -3.13996 0.00032 1.17674 -1.03105 -3.05307 -3.03013 1.04527 -0.97676 -0.98951 3.08588 1.06386 1.67648 -1.45430 -0.40815 2.74425 -2.49879 0.65361 -0.38796 2.78239 1.82810 -1.28473 -2.46164 0.70871 0.00143 -3.13886 -3.14123 0.00167 -0.00016 -3.14075 3.14009 -0.00051 -0.00037 3.13965 -3.13817 0.00184 0.00037 -3.13965 3.14096 0.00095 0.61122 2.73702 -1.44588 -2.56063 -0.43484 1.66545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.007924 0.001665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096123e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 15 15 15 15 16 16 17 17 18 18 19 19 21 22 22 23 25 26 26 26 13 20 24 42 24 25 12 20 31 16 25 38 9 12 13 10 14 11 18 13 19 17 21 27 16 20 28 29 24 30 21 32 22 33 23 34 35 23 36 37 26 39 40 41 1.2769 1.2673 1.4049 0.9946 1.2444 1.2704 1.4095 1.4002 1.0347 1.465 1.3918 1.0217 1.4261 1.4165 1.484 1.4904 1.4007 1.4299 1.4041 1.498 1.4028 1.4312 1.4262 1.0945 1.5735 1.5279 1.1023 1.1044 1.5248 1.1058 1.4094 1.0907 1.4223 1.0953 1.4195 1.0948 1.0958 1.4158 1.0957 1.095 1.5201 1.1013 1.1042 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 24 12 12 20 16 16 25 9 9 12 8 8 10 9 9 11 10 10 13 6 6 8 1 1 8 9 9 21 16 16 16 20 20 28 7 7 7 15 15 24 12 12 21 10 10 22 11 11 23 2 2 6 14 14 17 18 18 23 19 19 22 3 3 4 5 5 7 25 25 25 39 39 40 3 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 42 20 31 31 25 38 38 12 13 13 10 14 14 11 18 18 13 19 19 8 17 17 8 11 11 21 27 27 20 28 29 28 29 29 15 24 30 24 30 30 21 32 32 22 33 33 23 34 34 6 15 15 17 35 35 23 36 36 22 37 37 4 16 16 7 26 26 39 40 41 40 41 41 109.8322 127.819 114.1757 117.9915 119.9084 118.2689 121.7108 122.2459 109.3771 128.3758 107.8721 120.1451 131.9827 108.4051 131.6017 119.9931 108.4684 121.7622 129.7694 117.5173 124.8707 117.6078 126.1708 127.9525 105.8743 117.7807 121.888 120.3312 113.8152 108.0613 106.2435 107.2165 112.3221 109.0514 113.2463 112.392 107.8905 109.7536 105.2844 107.8706 119.4995 119.2475 121.2529 118.4834 121.4064 120.1102 118.1873 120.489 121.3233 123.4079 121.9558 114.6332 122.7197 119.0407 118.2396 121.2383 119.3923 119.3693 120.3357 119.9948 119.6694 122.8605 111.6935 125.4246 120.7465 123.359 115.8724 108.9731 112.9133 108.6489 109.4061 108.3586 108.4403 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 42 42 20 20 31 31 12 12 31 31 25 25 25 38 38 38 16 16 38 38 12 12 13 13 9 9 13 13 9 9 12 12 8 8 14 14 8 8 10 10 9 9 18 18 9 9 11 11 10 10 19 19 10 10 13 13 6 6 8 8 9 9 27 27 20 20 20 28 28 28 29 29 29 16 16 28 28 29 29 7 7 15 15 30 30 12 12 32 32 10 10 33 33 11 11 34 34 18 18 36 36 5 5 5 7 7 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 25 25 25 25 25 24 24 12 12 12 12 20 20 20 20 16 16 16 16 16 16 25 25 25 25 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 4 16 8 17 8 17 2 15 2 15 15 24 30 15 24 30 5 26 5 26 10 14 10 14 6 17 6 17 1 11 1 11 11 18 11 18 21 27 21 27 13 19 13 19 22 33 22 33 1 8 1 8 23 34 23 34 21 32 21 32 17 35 17 35 7 24 30 7 24 30 7 24 30 2 6 2 6 2 6 3 4 3 4 3 4 14 35 14 35 23 36 23 36 22 37 22 37 19 37 19 37 39 40 41 39 40 2.8243 -175.575 -178.3952 2.366 0.2147 -179.0241 1.9024 -178.7174 -176.6614 2.7188 81.4368 -153.4765 -34.6764 -102.3433 22.7434 141.5436 -2.1868 179.4694 -178.2731 3.3831 179.8405 -0.2398 -0.5206 179.3991 -178.8675 0.4278 1.5671 -179.1377 -178.9335 0.5451 0.677 -179.8445 0.29 -179.5716 -179.6165 0.5219 -0.0385 179.9833 179.8586 -0.1195 0.0525 -179.8775 179.933 0.003 179.8458 -0.0757 -0.0026 -179.924 179.1073 -0.3589 -0.9701 179.5637 0.0086 179.7926 -179.905 -0.121 178.8959 -1.0434 -0.3423 179.7184 0.1159 -179.9602 -179.9056 0.0183 67.4685 -59.0284 -174.8867 -173.5695 59.9336 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 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3.932080 5.394629 5.792105 2.182571 4.775351 3.476815 4.329307 5.216589 1.090750 6.546340 7.181927 2.813835 2.184297 7.807203 8.083555 5.139375 6.515623 7.180828 4.370089 4.672951 4.909018 6.213088 3.786792 0.000000 5.796994 8.322014 9.455471 11.203061 9.930064 6.688438 8.914567 4.288068 2.969794 2.184890 3.457842 5.458425 4.560163 3.217787 9.135217 9.668347 5.588824 1.095260 3.965429 7.970113 4.640259 2.187551 3.461053 10.157784 9.142900 8.658254 2.735492 10.004196 9.043614 10.617447 6.733141 6.641195 0.000000 3.019186 8.110059 8.298469 9.867486 6.515589 5.770484 6.480299 4.291328 4.539570 3.465714 2.173681 5.533463 2.923920 5.920251 7.451674 7.619838 6.726643 3.964999 1.094804 7.093808 6.860937 3.458763 2.197548 8.669470 5.943611 5.036168 6.433855 8.497292 6.909014 8.200480 5.033490 7.684173 5.060189 0.000000 6.291178 4.703855 6.875508 8.043052 9.094330 4.666620 7.506052 3.877536 3.412523 4.797737 5.763886 3.437931 5.345167 2.179908 6.691102 7.497611 2.156046 5.510456 7.121562 5.166699 1.095793 6.920168 7.615884 7.420452 8.396805 8.727863 2.510858 7.129930 7.126308 8.539659 5.488976 2.493966 5.208418 7.915940 0.000000 6.350883 10.099333 10.821910 12.642379 10.449757 8.118458 9.812178 5.763902 4.800126 3.421332 3.892782 7.137587 5.370473 5.507276 10.414968 10.798799 7.633175 2.180130 3.446925 9.500487 6.919302 1.095672 2.174031 11.495832 9.712255 8.912155 5.211017 11.383312 10.125469 11.628969 7.859954 8.721762 2.509473 4.359771 7.618557 0.000000 5.332390 10.032751 10.361310 12.099901 9.044372 7.781664 8.837823 5.781950 5.386416 3.921023 3.418684 7.183713 4.791936 6.533824 9.750088 9.975682 8.090327 3.458751 2.183546 9.170209 7.791917 2.176712 1.094983 10.896753 8.414434 7.428673 6.635837 10.781355 9.277361 10.638962 7.223358 9.152074 4.355704 2.536046 8.707891 2.495131 0.000000 3.829794 4.236548 2.219651 3.852046 3.239198 3.277101 1.021691 4.648082 5.883165 6.477145 5.773032 4.190806 4.499444 6.612885 3.171852 2.146593 5.170124 7.772934 6.552675 3.375957 6.274814 8.367751 7.840859 2.618611 2.115643 2.640459 7.621010 4.095831 3.520750 2.939023 2.971594 5.296485 8.464507 6.359985 7.108567 9.416328 8.577734 0.000000 4.168505 7.261695 5.682814 6.721518 2.653092 5.624148 3.318324 6.335906 7.510376 7.430196 6.183991 6.516738 5.311713 8.678448 5.406638 4.565755 7.851336 8.531212 6.217241 6.092096 8.797576 8.548339 7.503624 5.665290 2.147543 1.101278 9.611798 6.318494 4.977408 4.558626 4.725303 8.248842 9.501885 5.466067 9.810625 9.534275 7.830854 3.597225 0.000000 3.730589 6.394539 4.452054 6.001319 3.340450 4.826122 2.613963 5.398837 6.494997 6.552914 5.509100 5.537433 4.610463 7.546503 5.021743 4.063397 6.752453 7.668961 5.784476 5.357391 7.628481 7.862967 7.027573 4.831289 2.199303 1.104230 8.454450 6.015660 4.911357 4.435841 4.105305 7.160278 8.542764 5.294411 8.592045 8.853117 7.511960 2.367955 1.800066 0.000000 2.411425 6.273650 5.346879 6.655624 2.926291 4.293230 3.011031 4.626328 5.765985 5.664584 4.423920 4.983376 3.529080 6.981130 4.777416 4.332008 6.365639 6.800556 4.590791 5.081829 7.206087 6.901330 5.938945 5.479894 2.146300 1.105240 7.898328 5.825651 4.321265 4.684479 3.342547 6.905191 7.766297 3.965463 8.255723 7.926539 6.405345 3.136039 1.789162 1.792476 0.000000 6.516980 3.925105 0.994599 2.420474 5.787242 4.676138 3.641104 6.295520 7.284040 8.297087 8.051007 5.325537 6.804378 7.435180 4.159402 3.292968 5.520362 9.539967 9.091455 4.019091 6.604437 10.437963 10.243732 1.977632 4.995400 5.756113 8.352044 4.451355 5.127187 4.038362 5.060834 5.111757 9.942401 9.142128 7.021862 11.427258 11.110780 3.168397 6.600996 5.308998 6.298753 0.000000 0.3464618 0.1256678 0.0994719 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= 280 281 282 282 282 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14891 LenP2D= 46417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.75D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 279 279 279 279 279 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1217.25756270883 -1216.61380808389 0.643754624946 -1217.33431949839 -0.720511414504 -1217.66355524454 -0.329235746155 -1217.72702132360 -0.063466079059 -1217.77037959460 -0.043358270993 -1217.77341103495 -0.003031440351 -1217.77392828361 -0.000517248658 -1217.77399081586 -0.000062532258 -1217.77400096155 -0.000010145688 -1217.77399843908 0.000002522473 -1217.77399845643 -0.000000017348 -1217.77399887873 -0.000000422307 -1217.77399903986 -0.000000161122 -1217.77399909707 -0.000000057209 -1217.77399910045 -0.000000003380 -1217.77399910068 -0.000000000236 -1217.77399910071 -0.000000000030 -1217.77399910074 -0.000000000028 -1217.77399910 19 1.213281961527e+03 -7.352313666241e+03 2.667083177611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77438291e+00 -4.71161775e-01 -9.99057546e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057889816 0.060109541 0.013123733 0.018499975 -0.072033834 -0.009323309 -0.027484873 -0.003673257 -0.015525039 0.068144357 -0.018742368 -0.002562544 0.046226050 0.026782114 0.048954119 -0.000421476 0.004972636 -0.000717589 0.000145929 0.001219493 0.003809007 -0.016441543 -0.004486484 -0.002909819 0.002827772 0.021128925 0.001187433 0.017523593 0.002246265 0.003834217 0.005237129 -0.016275776 0.000986901 0.017619243 0.004172995 0.004238600 -0.054461070 -0.056784691 -0.011017719 -0.002210305 -0.013781893 -0.000758954 0.011424543 -0.001743405 0.023676817 0.015084056 0.015697260 -0.004282829 0.021540546 -0.004202973 0.004886410 -0.010114184 -0.003395857 -0.002245098 -0.003271479 0.013690598 -0.000761906 -0.023149805 0.064470477 0.010380358 -0.014407419 -0.009888103 -0.003670983 -0.011830898 -0.010560987 -0.002700743 0.001251396 0.016563699 0.000480864 -0.041666141 0.020470054 0.011609406 -0.031987502 -0.036064337 -0.042322681 -0.018601524 0.014351659 0.000261418 -0.005148862 -0.002673666 -0.001265438 -0.006691465 0.001520484 -0.005892672 -0.001074876 0.000329378 -0.006697760 -0.017243086 -0.009414736 -0.007433110 0.001794804 -0.007195700 -0.001885714 -0.004335301 0.003258601 -0.000838957 -0.002512080 -0.004372954 -0.000594644 0.001778855 0.002809897 0.000405566 0.001331161 -0.001825065 0.000367645 -0.003179776 0.000654777 -0.000677153 -0.002770691 0.002603802 -0.000558868 -0.000723380 0.002290541 -0.002666967 0.003396736 -0.000737156 0.000562660 0.002045438 -0.001568656 -0.005231406 0.004318900 -0.001817126 -0.000966316 0.001647437 0.001895827 0.004743065 0.072033834 0.019472948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.79825868511 -1217.79839918358 -0.000140498467 -1217.79839774828 0.000001435302 -1217.79842227947 -0.000024531190 -1217.79842053990 0.000001739564 -1217.79842300582 -0.000002465919 -1217.79842300454 0.000000001281 -1217.79842307009 -0.000000065544 -1217.79842307294 -0.000000002856 -1217.79842307345 -0.000000000512 -1217.79842307341 0.000000000044 -1217.79842307345 -0.000000000041 -1217.79842307 12 1.212101942519e+03 -7.310559081868e+03 2.646963349430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830367 -18.783480 -18.780811 -18.753491 -18.733719 -14.053782 -14.033822 -10.055641 -10.020722 -10.008133 -10.004979 -9.982300 -9.977718 -9.942302 -9.942006 -9.935065 -9.933878 -9.933638 -9.933046 -9.932191 -9.930366 -9.929689 -9.929145 -9.924944 -9.921752 -9.895955 -1.034493 -0.969512 -0.965267 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57.387631 57.386114 57.401001 57.393241 57.396206 57.400826 57.385944 57.384507 80.074220 80.072066 105.853035 105.842105 105.844458 105.844093 105.842488 1.212101942519D+03 PT20263.300S 2018-03-23T12:15:15.000+01:00 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 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.194034 -0.200048 -0.436912 -0.178732 -0.235199 -0.481442 -0.421641 -0.197363 0.354072 0.270707 0.257704 0.372801 -0.190475 -0.464524 -0.562232 -0.159186 -0.353730 -0.401015 -0.444493 0.211608 -0.208857 -0.223866 -0.234658 0.158170 0.253263 -0.837478 0.256193 0.265501 0.264677 0.305219 0.371984 0.309517 0.254719 0.278733 0.236334 0.236894 0.240390 0.347268 0.250978 0.233965 0.302434 0.392755 0.00000 -14.05378 -14.03382 -10.05564 -10.02072 -10.00813 -10.00498 -9.98230 -9.97772 -9.94230 -9.94201 -9.93506 -9.93388 -9.93364 -9.93305 -9.93219 -9.93037 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85916 0.96919 0.88812 1.17628 1.20142 0.99232 0.32174 0.33184 0.36815 1.13252 0.85917 0.97341 0.86382 1.29135 1.05401 1.03190 0.42716 0.22696 0.38018 1.13234 0.85942 0.95078 0.88722 1.20883 1.18433 1.05727 0.44953 0.42696 0.28755 1.13255 0.85911 0.98018 0.85464 1.04379 1.08841 1.23859 0.23709 0.33915 0.42865 1.13252 0.85921 0.97148 0.86445 1.10122 1.24426 1.03294 0.37934 0.42504 0.26681 1.15915 0.83105 0.82532 0.75585 0.97424 1.02315 1.12236 0.09504 0.22253 0.43973 1.15916 0.83116 0.82348 0.71353 1.07730 0.99963 1.03853 0.33292 0.17478 0.25599 1.17421 0.81370 0.73882 0.51845 0.91812 0.89783 0.83602 -0.02395 0.05757 0.24834 1.17435 0.81372 0.75559 0.44138 0.89849 0.93328 0.77448 -0.19405 -0.12834 0.18345 1.17435 0.81372 0.75398 0.45760 0.92515 0.90454 0.77431 -0.11098 -0.15918 0.19397 1.17431 0.81374 0.74925 0.46912 0.89329 0.92870 0.79943 -0.09861 -0.19831 0.20896 1.17439 0.81385 0.76589 0.34013 0.85775 0.93161 0.78098 -0.08602 -0.10452 0.16131 1.17459 0.81359 0.78872 0.33809 0.89416 0.89494 0.69179 0.17063 0.25896 0.17216 1.17434 0.81405 0.74811 0.56670 0.92728 0.91773 0.77944 0.21795 0.06337 0.24058 1.17425 0.81409 0.72414 0.69404 0.90872 0.90261 0.87297 0.19608 0.13852 0.13935 1.17432 0.81411 0.73504 0.59462 0.86812 0.87186 0.86938 0.10186 0.06784 0.04755 1.17435 0.81404 0.75271 0.56223 0.95467 0.89721 0.77056 0.11779 0.09628 0.22253 1.17436 0.81402 0.75024 0.56372 0.91425 0.93512 0.76922 0.05586 0.18612 0.23254 1.17439 0.81398 0.75472 0.57949 0.91686 0.94887 0.74275 0.12197 0.16180 0.21498 1.17456 0.81402 0.79046 0.28197 0.85355 0.87639 0.74186 0.08195 0.02785 0.15417 1.17445 0.81406 0.75895 0.53844 0.90494 0.94493 0.73985 -0.05695 0.14750 0.22702 1.17445 0.81411 0.75968 0.52681 0.93606 0.90755 0.74643 0.15802 -0.03625 0.23071 1.17441 0.81415 0.75571 0.52849 0.91059 0.92919 0.76248 0.03369 0.09489 0.22813 1.17467 0.81384 0.80913 0.25397 0.82508 0.80073 0.79651 0.10665 0.15130 0.10862 1.17460 0.81419 0.79739 0.23024 0.80550 0.82736 0.83092 0.10865 0.09060 0.06060 1.17417 0.81430 0.72374 0.73019 0.91644 0.92081 0.90841 0.20586 0.21351 0.18599 0.51498 0.23304 0.50562 0.22057 0.50587 0.21548 0.50269 0.18328 0.47242 0.14246 0.50401 0.18277 0.51509 0.23421 0.51273 0.20693 0.51456 0.25229 0.51488 0.25100 0.51464 0.24682 0.48523 0.16656 0.50470 0.24354 0.50932 0.28092 0.49888 0.20858 0.46819 0.13622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.240729 -0.240492 -0.444244 -0.202169 -0.277257 -0.448424 -0.406493 -0.179098 0.347663 0.272539 0.260097 0.364623 -0.197635 -0.449553 -0.564763 -0.144711 -0.362347 -0.395460 -0.429826 0.203214 -0.193185 -0.217570 -0.231721 0.159508 0.259941 -0.793430 0.251981 0.273817 0.278645 0.314028 0.385120 0.313215 0.250697 0.280344 0.233145 0.234116 0.238542 0.348215 0.251759 0.209764 0.292542 0.395591 0.00000 -2.58518776e+00 -3.76327164e-01 -1.60892951e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5709 -0.9565 -4.0895 7.7984 -147.0499 -150.8629 -147.4678 1.5403 -6.9841 -3.0744 1.4103 -2.4027 0.9924 1.5403 -6.9841 -3.0744 -298.4542 -30.2723 2.0095 -99.9172 21.2252 -54.5616 39.4014 -15.1832 -43.2799 -13.9896 -9755.4702 -3227.6076 -582.9048 -53.6599 -10.8776 -137.1981 -31.7983 -194.9619 27.3846 -2222.5208 -1681.4789 -722.3139 20.3919 -132.9432 -99.3891 0 -1217.7984231 6.405E-9 1.933E-5 1.0485263,-1.7863766,0.7378503,1.1451843,-5.1925438,-2.2857135 C01 [X(C19H16N2O5)] -2.5851878 -0.3763272 -1.6089295 @ 0.000004442 0.000001574 -0.000005861 -0.000039381 -0.000015630 -0.000016802 0.000020543 0.000019452 0.000062073 0.000053808 -0.000014104 0.000033790 -0.000017470 -0.000026028 -0.000030074 0.000008522 0.000030374 0.000019437 -0.000010910 -0.000054375 -0.000000974 -0.000007804 -0.000009085 0.000001049 -0.000004937 0.000005222 0.000003294 0.000004366 -0.000002643 -0.000005106 -0.000000381 -0.000006800 -0.000005723 -0.000001286 -0.000007565 -0.000003572 0.000003307 0.000010361 0.000009577 -0.000002545 0.000002781 -0.000001846 0.000012018 0.000028209 0.000016670 -0.000012311 -0.000001295 0.000018197 0.000034805 0.000005778 0.000007053 0.000003517 -0.000010446 0.000001610 0.000002031 0.000001247 0.000000814 0.000009799 -0.000021913 -0.000014953 0.000009106 -0.000012537 0.000001217 -0.000009438 0.000003448 -0.000002376 -0.000009824 0.000001549 -0.000003088 -0.000074915 0.000005489 -0.000081384 0.000041761 0.000073666 0.000043917 0.000002909 0.000009864 -0.000040166 -0.000001508 -0.000004491 0.000000761 0.000000260 0.000006365 0.000002555 0.000001552 -0.000001519 -0.000003444 0.000004421 -0.000001382 -0.000009990 -0.000002056 -0.000006615 -0.000007874 0.000011649 0.000003585 0.000003990 -0.000000707 -0.000006645 -0.000001663 0.000000115 0.000001799 -0.000002450 0.000001861 -0.000001468 0.000002136 -0.000002498 -0.000004503 -0.000001907 -0.000002635 -0.000000809 -0.000002339 0.000003907 0.000013251 -0.000009094 -0.000010647 -0.000008355 0.000008671 -0.000008179 -0.000004865 0.000000462 -0.000014597 -0.000005594 0.000011219 -0.000000667 0.000004653 0.000002193 336.21369999999973 AuxInfo=1/0/N:26,22,23,21,18,19,14,17,15,25,10,9,11,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s8;s1s8s11;s9;;s7s15;s12;s10;s11;s2s6s15;s14s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s15;s15;s16;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000281556 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:26,22,23,21,18,19,14,17,15,25,10,9,11,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s8;s1s8s11;s9;;s7s15;s12;s10;s11;s2s6s15;s14s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s15;s15;s16;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12022.inp" -scrdir="/scratch/" chk=000281556-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 000281556 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000026 0.094638 0.026679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.880041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.6953185618 292 688 292 92 92 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:26,22,23,21,18,19,14,17,15,25,10,9,11,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s8;s1s8s11;s9;;s7s15;s12;s10;s11;s2s6s15;s14s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s15;s15;s16;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.222918 0.000000 5.626365 3.573947 0.000000 6.961322 3.723607 2.327923 0.000000 4.182431 5.611380 4.833304 5.056858 0.000000 2.885844 2.349575 3.941799 4.896033 4.452266 0.000000 3.803105 4.163796 2.652818 3.646613 2.314947 3.225154 0.000000 2.463630 4.359886 5.645224 7.106124 6.024789 2.416156 4.907525 0.000000 3.604724 5.388256 6.743871 8.314425 7.417076 3.746102 6.250428 1.426142 0.000000 3.615361 6.678061 7.682884 9.360058 7.749393 4.754415 6.837869 2.357909 1.490384 0.000000 2.495417 6.624970 7.313658 8.944871 6.661683 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2.484626 6.070168 7.307171 8.267504 7.793148 5.045213 6.377094 7.663411 2.534349 1.524849 5.545837 9.622061 8.775215 3.044710 6.853607 10.437976 10.068356 0.000000 3.568184 5.244692 4.018114 4.795055 1.270389 3.920377 1.391826 5.309359 6.661419 6.992866 5.952684 5.068986 4.688001 7.638069 3.279464 2.473215 6.310671 8.287538 6.442568 4.093699 7.454468 8.643606 7.834850 3.740863 0.000000 3.325751 6.284784 4.817300 6.043710 2.459313 4.605453 2.468644 5.330905 6.529169 6.567434 5.406401 5.462459 4.418692 7.649582 4.617366 3.836199 6.776817 7.732685 5.639688 5.132794 7.725248 7.891277 6.966553 4.906057 1.520066 0.000000 5.785045 6.379460 8.027036 9.565486 9.450244 5.386326 8.079734 3.455475 2.186249 2.981185 4.304334 3.979601 4.560841 1.094489 7.794395 8.482703 3.471317 3.228552 5.455197 6.390285 2.192812 4.645892 5.583355 8.697205 8.672782 8.599942 0.000000 5.496921 2.561308 3.857376 2.937860 4.021523 3.338325 3.454180 5.744426 7.052845 8.065098 7.581248 4.609119 6.091018 7.412152 1.102340 2.183253 5.141106 9.461764 8.604424 2.132306 6.546171 10.304676 9.932338 2.749330 4.185045 5.604412 8.485062 0.000000 3.993059 3.287986 4.279108 4.141690 2.732897 2.647166 2.724341 4.812110 6.210295 6.970610 6.261389 4.025666 4.789110 6.874140 1.104435 2.160533 4.996003 8.362369 7.132776 2.199129 6.325417 9.034907 8.504218 3.460084 2.977062 4.288033 7.962503 1.797144 0.000000 5.399964 4.275839 3.260387 2.683186 2.455454 4.223424 2.089116 6.401590 7.795068 8.532947 7.761466 5.585557 6.310236 8.430045 2.148515 1.105818 6.448892 9.918107 8.536356 3.496020 7.807683 10.538405 9.928788 2.140767 2.591959 4.064234 9.515920 2.419367 2.427151 0.000000 2.036082 3.249420 4.199830 5.206996 3.690917 1.034728 2.791522 2.507185 3.932367 4.645632 4.011334 2.061991 2.514064 4.764267 2.567589 3.181360 3.393666 6.046150 5.040220 2.095503 4.514891 6.770520 6.357134 4.164230 3.164647 3.744471 5.840289 3.589047 2.391178 3.998095 0.000000 5.264211 2.210673 4.874306 5.692493 7.087080 2.777599 5.513756 3.426038 3.932080 5.394629 5.792105 2.182571 4.775351 3.476816 4.329306 5.216588 1.090749 6.546340 7.181927 2.813834 2.184298 7.807203 8.083556 5.139375 6.515622 7.180827 4.370090 4.672951 4.909018 6.213088 3.786791 0.000000 5.796995 8.322014 9.455472 11.203061 9.930065 6.688438 8.914568 4.288068 2.969795 2.184890 3.457843 5.458426 4.560163 3.217787 9.135217 9.668348 5.588825 1.095261 3.965430 7.970113 4.640259 2.187551 3.461054 10.157785 9.142900 8.658254 2.735491 10.004197 9.043615 10.617447 6.733141 6.641196 0.000000 3.019186 8.110060 8.298469 9.867486 6.515589 5.770484 6.480299 4.291328 4.539570 3.465714 2.173682 5.533463 2.923921 5.920252 7.451674 7.619838 6.726644 3.964999 1.094804 7.093808 6.860938 3.458763 2.197548 8.669469 5.943611 5.036168 6.433856 8.497292 6.909015 8.200480 5.033490 7.684173 5.060190 0.000000 6.291178 4.703854 6.875508 8.043052 9.094330 4.666620 7.506051 3.877536 3.412523 4.797737 5.763886 3.437931 5.345166 2.179908 6.691101 7.497611 2.156046 5.510456 7.121562 5.166698 1.095792 6.920169 7.615884 7.420451 8.396804 8.727862 2.510859 7.129930 7.126308 8.539659 5.488976 2.493966 5.208419 7.915941 0.000000 6.350884 10.099334 10.821911 12.642379 10.449758 8.118459 9.812179 5.763902 4.800126 3.421332 3.892783 7.137587 5.370473 5.507276 10.414968 10.798799 7.633176 2.180131 3.446926 9.500488 6.919302 1.095672 2.174031 11.495832 9.712255 8.912155 5.211017 11.383312 10.125469 11.628970 7.859954 8.721762 2.509474 4.359772 7.618558 0.000000 5.332390 10.032752 10.361310 12.099901 9.044372 7.781663 8.837824 5.781950 5.386416 3.921023 3.418685 7.183713 4.791936 6.533824 9.750088 9.975682 8.090328 3.458750 2.183546 9.170209 7.791917 2.176712 1.094983 10.896753 8.414434 7.428673 6.635837 10.781355 9.277362 10.638962 7.223358 9.152074 4.355704 2.536047 8.707891 2.495131 0.000000 3.829793 4.236549 2.219651 3.852046 3.239198 3.277100 1.021691 4.648082 5.883164 6.477146 5.773032 4.190806 4.499444 6.612886 3.171852 2.146594 5.170124 7.772934 6.552674 3.375958 6.274815 8.367751 7.840860 2.618611 2.115643 2.640459 7.621010 4.095831 3.520751 2.939023 2.971594 5.296485 8.464507 6.359985 7.108567 9.416328 8.577734 0.000000 4.168504 7.261696 5.682815 6.721517 2.653093 5.624147 3.318325 6.335905 7.510375 7.430196 6.183990 6.516738 5.311713 8.678448 5.406638 4.565756 7.851336 8.531211 6.217241 6.092096 8.797576 8.548339 7.503624 5.665290 2.147544 1.101278 9.611798 6.318494 4.977409 4.558626 4.725303 8.248842 9.501886 5.466066 9.810625 9.534275 7.830854 3.597226 0.000000 3.730589 6.394539 4.452054 6.001318 3.340450 4.826122 2.613964 5.398837 6.494997 6.552914 5.509100 5.537433 4.610463 7.546504 5.021743 4.063397 6.752454 7.668961 5.784477 5.357391 7.628482 7.862968 7.027573 4.831289 2.199303 1.104230 8.454450 6.015659 4.911358 4.435841 4.105305 7.160278 8.542765 5.294411 8.592045 8.853118 7.511961 2.367955 1.800066 0.000000 2.411424 6.273650 5.346880 6.655624 2.926291 4.293230 3.011031 4.626328 5.765984 5.664585 4.423920 4.983376 3.529080 6.981131 4.777416 4.332008 6.365639 6.800556 4.590791 5.081829 7.206088 6.901330 5.938945 5.479893 2.146300 1.105239 7.898328 5.825651 4.321265 4.684478 3.342546 6.905191 7.766298 3.965463 8.255723 7.926539 6.405346 3.136039 1.789161 1.792476 0.000000 6.516980 3.925105 0.994599 2.420475 5.787243 4.676138 3.641104 6.295520 7.284039 8.297087 8.051007 5.325538 6.804378 7.435181 4.159402 3.292968 5.520362 9.539967 9.091455 4.019091 6.604437 10.437963 10.243732 1.977633 4.995400 5.756113 8.352044 4.451355 5.127188 4.038362 5.060834 5.111757 9.942402 9.142128 7.021861 11.427258 11.110780 3.168397 6.600996 5.308999 6.298753 0.000000 C19H16N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:26,22,23,21,18,19,14,17,15,25,10,9,11,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s6s8;s1s8s11;s9;;s7s15;s12;s10;s11;s2s6s15;s14s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s15;s15;s16;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3464618 0.1256678 0.0994719 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= 17766 NPrTT= 92400 LenC2= 14891 LenP2D= 46417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.75D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 279 279 279 279 279 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1217.27756820550 -1217.30356722183 -0.025999016329 -1217.19889754666 0.104669675168 -1215.32809892086 1.870798625800 -1217.58440200185 -2.256303080989 -1215.88865456095 1.695747440901 -1217.62137423500 -1.732719674053 -1217.78198061989 -0.160606384885 -1217.79223732464 -0.010256704757 -1217.79822052101 -0.005983196370 -1217.79839635567 -0.000175834653 -1217.79841848258 -0.000022126916 -1217.79842361055 -0.000005127969 -1217.79841003867 0.000013571883 -1217.79840929393 0.000000744734 -1217.79841056935 -0.000001275419 -1217.79841074065 -0.000000171293 -1217.79841078241 -0.000000041765 -1217.79841078738 -0.000000004973 -1217.79841078770 -0.000000000321 -1217.79841078774 -0.000000000036 -1217.79841078776 -0.000000000024 -1217.79841079 22 1.212101982477e+03 -7.310559020016e+03 2.646963308190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589361. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 9.37D+02 1.30D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.71D+02 2.34D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.16D+00 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 7.31D-04 1.94D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 106 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.93D-07 3.26D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 22 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 2.37D-11 4.71D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.83D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 634 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.325 41.101 279.596 34.305 -12.993 131.073 659.206 89.519 630.792 100.241 -55.001 236.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5412.300S 2018-03-23T12:40:58.000+01:00 -18.83036 -18.78348 -18.78081 -18.75349 -18.73371 -14.05378 -14.03382 -10.05564 -10.02073 -10.00813 -10.00497 -9.98230 -9.97772 -9.94230 -9.94201 -9.93507 -9.93388 -9.93364 -9.93305 -9.93219 -9.93037 -9.92969 -9.92915 -9.92495 -9.92175 -9.89595 -1.03449 -0.96951 -0.96527 -0.95612 -0.94892 -0.87886 -0.85553 -0.83034 -0.79051 -0.74808 -0.73769 -0.71300 -0.70081 -0.67607 -0.66906 -0.64629 -0.62428 -0.60290 -0.58168 -0.56682 -0.55869 -0.53997 -0.53001 -0.52251 -0.49790 -0.48758 -0.47304 -0.46003 -0.44879 -0.44722 -0.43910 -0.42895 -0.42026 -0.41853 -0.41024 -0.40880 -0.40399 -0.40005 -0.39735 -0.39425 -0.38868 -0.37720 -0.37139 -0.36349 -0.35835 -0.35370 -0.34684 -0.34572 -0.34450 -0.34244 -0.33760 -0.33514 -0.33398 -0.32112 -0.30967 -0.29541 -0.29219 -0.27156 -0.25449 -0.25355 -0.23285 -0.22667 -0.22412 -0.21778 -0.21584 -0.20425 -0.13541 -0.08526 -0.07002 -0.05894 -0.03874 -0.02495 -0.00944 -0.00558 0.01995 0.06098 0.07502 0.08036 0.08658 0.09592 0.10053 0.10362 0.11000 0.11245 0.11324 0.11562 0.11802 0.12285 0.12780 0.13802 0.14481 0.14787 0.15614 0.15965 0.16477 0.17457 0.17815 0.18005 0.18190 0.18256 0.18970 0.19854 0.20588 0.20927 0.22701 0.23122 0.23339 0.23920 0.24171 0.24746 0.25634 0.25862 0.26035 0.26184 0.26840 0.27293 0.28041 0.28359 0.28923 0.29305 0.29790 0.30667 0.31054 0.31432 0.32007 0.32523 0.33235 0.33658 0.33963 0.34370 0.34876 0.35220 0.35694 0.36143 0.36441 0.36667 0.37039 0.37237 0.37701 0.38323 0.38998 0.39452 0.39982 0.40306 0.41201 0.41500 0.41560 0.42708 0.43249 0.43873 0.44549 0.45852 0.46425 0.46844 0.48261 0.49384 0.49501 0.49648 0.50896 0.51771 0.52639 0.53419 0.54621 0.56043 0.56217 0.56945 0.57684 0.57729 0.58367 0.59375 0.60002 0.62044 0.62308 0.63455 0.64337 0.65859 0.66259 0.67100 0.68005 0.69183 0.70247 0.71912 0.73968 0.74399 0.76466 0.76861 0.78466 0.79827 0.81253 0.81765 0.82771 0.83520 0.85055 0.85608 0.86526 0.87407 0.88487 0.90365 0.91551 0.92529 0.92993 0.94318 0.95386 0.96269 0.96863 0.97667 0.98407 1.01203 1.01409 1.03228 1.04835 1.06886 1.08443 1.09065 1.11878 1.12521 1.14224 1.14292 1.15651 1.16257 1.18261 1.18572 1.19386 1.20668 1.22898 1.24979 1.26964 1.27877 1.29312 1.34148 1.35091 1.41456 1.44059 1.45831 1.48019 1.60252 1.66385 1.70478 1.72431 1.76088 22.23433 22.35127 22.41270 22.43227 22.47711 22.50240 22.55650 22.57559 22.58760 22.59103 22.61852 22.62442 22.63575 22.65101 22.69293 22.70954 22.71728 22.77203 22.79407 31.47618 31.50344 41.43696 41.52338 41.54420 41.54995 41.56313 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.240743 -0.240475 -0.444238 -0.202174 -0.277284 -0.448458 -0.406566 -0.179115 0.347674 0.272481 0.260190 0.364571 -0.197618 -0.449564 -0.564718 -0.144715 -0.362302 -0.395434 -0.429856 0.203163 -0.193172 -0.217553 -0.231733 0.159523 0.260041 -0.793453 0.251986 0.273816 0.278646 0.314026 0.385127 0.313217 0.250693 0.280337 0.233144 0.234108 0.238544 0.348229 0.251759 0.209769 0.292537 0.395588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.240743 -0.240475 -0.048650 -0.202174 -0.277284 -0.063331 -0.058337 -0.179115 0.347674 0.272481 0.260190 0.364571 -0.197618 -0.197578 -0.012255 0.169311 -0.049085 -0.144740 -0.149518 0.203163 0.039972 0.016555 0.006810 0.159523 0.260041 -0.039388 0.00000 2.61546873e+00 -3.14850887e-01 1.57273133e+00 3.49324525e+02 4.11014622e+01 2.79596148e+02 3.43054760e+01 -1.29926935e+01 1.31073459e+02 -9.7448 -6.7507 -4.7546 -0.0008 -0.0004 0.0004 10.5765 28.3428 40.2664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7708 28.3082 40.2581 50.1513 54.3774 65.0374 86.1007 104.9363 114.3076 120.7954 128.3415 136.8267 154.5558 168.0276 199.4382 228.1552 246.4321 252.7283 286.2223 296.2602 307.6878 333.5984 351.2204 411.7196 420.0892 438.1682 441.3780 492.6903 509.7436 519.7048 530.2114 549.8487 568.9968 574.0330 588.1648 606.8821 624.0193 627.0140 634.2965 645.4788 676.3815 683.0994 716.2135 751.1342 761.6405 773.2170 776.5004 824.2231 834.5523 834.8882 853.3754 861.1556 890.2384 902.4811 917.4630 928.0167 940.6149 951.4416 967.9366 981.3167 995.0899 997.7132 1002.5885 1016.5696 1045.8107 1052.4462 1067.5807 1075.1571 1109.7072 1117.7123 1152.8955 1170.4823 1172.7881 1190.7005 1209.7500 1217.1294 1237.6113 1260.1306 1268.3050 1287.7070 1296.3764 1306.0108 1319.4089 1351.1758 1370.8914 1388.5218 1400.9910 1427.6484 1451.5543 1453.2458 1455.0438 1461.3210 1464.7592 1469.3084 1477.3091 1513.2400 1581.3309 1601.0193 1606.0131 1608.2717 1614.2079 1621.4626 1631.8628 1684.2835 2992.6508 3024.4260 3033.1103 3085.9019 3105.1525 3118.5072 3132.3922 3138.3171 3144.4570 3154.1218 3159.0719 3169.8362 3201.5737 3333.7715 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