Gaussian 09 GINC-KIMIK2025 CBGUSER 000182988 EM64L-G09RevD.01 16-Oct-2017 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 367.07386999999983 0 1 AuxInfo=1/0/N:17,14,13,11,15,16,18,19,6,7,8,9,12,20,5,10,1,2,3,4/E:(5,6)(7,8)(10,11,12)(18,19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:41IOOOCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s3s5;s4s5;s2s3s4;s6;s10;s11;s13;s12;s12;s14;s15;s16;s1s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16787.inp" -scrdir="/scratch/" chk=000182988.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 000182988 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 41 127 16 16 16 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 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 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 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 (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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 7 10 8 10 9 10 6 7 8 9 11 21 22 23 24 25 26 27 28 12 13 29 30 15 16 14 31 32 17 33 34 18 35 19 36 37 38 39 20 40 20 41 2.1186 1.4534 1.4257 1.4549 1.4243 1.4549 1.4243 1.5298 1.5491 1.5456 1.5456 1.5343 1.1099 1.1099 1.1025 1.1026 1.1025 1.1023 1.1023 1.1025 1.5026 1.5349 1.1075 1.1075 1.4013 1.4016 1.5353 1.1072 1.1072 1.5267 1.1079 1.1079 1.3988 1.0939 1.3993 1.0922 1.096 1.0962 1.096 1.3934 1.0911 1.3929 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 7 8 9 6 6 6 7 7 8 5 5 5 11 11 21 2 2 2 5 5 23 3 3 3 5 5 25 4 4 4 5 5 27 2 2 2 3 3 4 6 6 6 13 13 29 10 10 15 11 11 11 14 14 31 13 13 13 17 17 33 12 12 18 12 12 19 14 14 14 37 37 38 15 15 20 16 16 20 1 1 18 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 10 10 10 7 8 9 8 9 9 11 21 22 21 22 22 5 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 3 4 12 4 12 12 13 29 30 29 30 30 15 16 16 14 31 32 31 32 32 17 33 34 33 34 34 18 35 35 19 36 36 37 38 39 38 39 39 20 40 40 20 41 41 18 19 19 113.6774 113.8588 113.859 110.9702 113.248 113.2411 106.1557 106.1553 106.5504 113.8325 109.3106 109.3087 109.3361 109.3326 105.3764 108.9764 105.041 105.0557 113.293 113.2854 110.507 108.8221 104.966 105.213 113.3983 113.3134 110.4384 108.8221 105.2003 104.9791 113.3206 113.3927 110.4364 108.7556 108.7582 111.0294 108.7498 109.7521 109.7513 111.0949 110.2405 110.238 109.6432 109.6416 105.8476 120.1652 119.0948 120.74 111.371 110.1122 110.114 109.6881 109.6878 105.7122 111.6268 109.9409 109.9407 109.6681 109.6694 105.8301 119.6342 119.7965 120.5693 119.6472 119.7828 120.57 111.7182 111.1451 111.7164 107.3135 107.3902 107.3148 119.0053 119.8619 121.1328 118.9717 119.8671 121.1611 118.9917 119.0067 122.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 10 10 10 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 21 21 21 22 22 22 2 2 3 3 4 4 6 6 6 29 29 29 30 30 30 10 10 16 16 10 10 15 15 11 11 11 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 12 12 35 35 12 12 36 36 15 15 40 40 16 16 41 41 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 23 24 3 4 12 5 25 26 2 4 12 5 27 28 2 3 12 11 21 22 11 21 22 11 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 13 29 30 13 29 30 13 29 30 15 16 15 16 15 16 14 31 32 14 31 32 14 31 32 18 35 18 35 19 36 19 36 17 33 34 17 33 34 17 33 34 37 38 39 37 38 39 37 38 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 18 -0.0864 -121.7813 121.608 59.1953 -59.0876 -179.9465 -0.275 -121.9704 121.4603 -59.0691 59.219 179.2902 0.1085 -121.628 121.8048 59.1701 -59.1164 -179.1881 -179.9994 57.4301 -57.4349 60.7278 -61.8427 -176.7077 -60.7319 176.6976 61.8326 -179.9561 -63.4163 63.4903 -56.5124 60.0274 -173.066 56.609 173.1488 -59.9446 178.6363 -64.9549 61.9714 56.6328 173.0416 -60.0322 -56.2153 60.1935 -172.8802 -178.5394 -61.886 65.0388 -56.5404 60.113 -172.9621 56.308 172.9614 -60.1138 -179.9892 -58.2357 58.2611 -57.4327 64.3208 -179.1824 57.4594 179.2129 -64.2903 -0.0144 179.9862 120.2544 -59.745 -120.286 59.7146 179.9725 -58.1191 58.0632 57.8712 179.7796 -64.0381 -57.9305 63.9779 -179.8397 -179.9992 0.0011 0.0002 -179.9994 179.9992 -0.0013 -0.0002 179.9993 -179.9802 -58.043 58.081 57.866 179.8032 -64.0728 -57.8244 64.1129 -179.7631 -60.0972 -179.9335 60.2298 177.8085 57.9722 -61.8645 61.9978 -57.8385 -177.6751 0.0001 -179.9997 179.9998 -0.0001 -0.0001 179.9997 -179.9996 0.0002 179.9997 -0.0005 -0.0005 179.9994 -179.9996 0.0005 0.0005 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13041 NPrTT= 65088 LenC2= 11173 LenP2D= 35492. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 7.93D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00304 0.00312 0.00372 0.00413 0.00699 0.00732 0.01029 0.01042 0.01537 0.02074 0.02083 0.02089 0.02110 0.02136 0.02144 0.02162 0.02180 0.03192 0.03436 0.03493 0.03533 0.03927 0.03977 0.04124 0.04760 0.04780 0.04800 0.04820 0.05054 0.05244 0.05395 0.05497 0.05593 0.05791 0.05800 0.07909 0.07977 0.08241 0.08377 0.08381 0.08919 0.09053 0.10940 0.10951 0.11174 0.11331 0.11462 0.11530 0.12000 0.12026 0.12127 0.12238 0.12243 0.12619 0.13685 0.15668 0.15928 0.16000 0.16000 0.16000 0.16002 0.16076 0.16089 0.19626 0.19643 0.21446 0.21902 0.21987 0.22000 0.22114 0.23172 0.23316 0.24437 0.25001 0.25344 0.26890 0.26902 0.28939 0.28970 0.29072 0.29694 0.30011 0.31667 0.32613 0.32624 0.32779 0.32811 0.32828 0.32832 0.32863 0.32891 0.32895 0.33158 0.33395 0.33401 0.33408 0.33422 0.33431 0.33471 0.34095 0.34113 0.34124 0.34320 0.34559 0.34690 0.34694 0.35318 0.39391 0.39706 0.40071 0.41725 0.42234 0.45447 0.46019 0.46597 0.46809 RFO step: Lambda=-4.63937739D-06. 1 2 3 0.00135613 0.00000135 0.00000000 0.00000119 0.00000065 0.00000065 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 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 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 4.07754 2.81423 2.75700 2.82261 2.77419 2.82258 2.77420 2.92609 2.93184 2.92554 2.92563 2.92570 2.09813 2.09815 2.09198 2.09204 2.08828 2.09224 2.09223 2.08834 2.85431 2.92058 2.09485 2.09484 2.66614 2.67116 2.92105 2.09813 2.09813 2.91709 2.09602 2.09598 2.67055 2.06523 2.66815 2.06712 2.09108 2.08887 2.09110 2.66661 2.06619 2.66889 2.06633 1.93300 1.94053 1.94055 1.91650 1.96992 1.97000 1.86601 1.86628 1.86927 2.02788 1.89112 1.89103 1.89722 1.89702 1.85179 1.92461 1.87851 1.87876 1.93610 1.93634 1.90770 1.91308 1.86991 1.88082 1.95040 1.93899 1.90809 1.91307 1.88054 1.87033 1.93934 1.95001 1.90800 1.92190 1.92195 1.92088 1.91182 1.89353 1.89329 1.95675 1.92233 1.92209 1.90007 1.90016 1.85967 2.11994 2.07028 2.09297 1.97274 1.90969 1.90971 1.90644 1.90640 1.85515 1.97011 1.90507 1.90510 1.91221 1.91237 1.85544 2.09939 2.08345 2.10034 2.10177 2.08793 2.09348 1.93799 1.94495 1.93786 1.88090 1.87845 1.88090 2.07943 2.09646 2.10730 2.07654 2.09826 2.10838 2.08276 2.08416 2.11626 -0.00292 -2.11702 2.11165 1.05680 -1.05327 -3.13969 -0.00488 -2.12430 2.10735 -1.05705 1.05908 3.12290 -0.00146 -2.11394 2.11775 1.06087 -1.05523 -3.11920 -3.13854 1.00381 -0.99806 1.06459 -1.07624 -3.07811 -1.05810 3.08426 1.08239 -3.13987 -1.06047 1.06345 -0.99714 1.08225 -3.07701 1.00033 3.07972 -1.07954 3.10317 -1.10977 1.02648 0.99410 3.06434 -1.08259 -1.00136 1.06889 -3.07804 -3.09954 -1.02299 1.11312 -0.99025 1.08631 -3.06077 1.00503 3.08158 -1.06550 -3.14087 -1.02229 1.02379 -1.00324 1.11534 -3.12177 1.00498 3.12356 -1.11355 -0.00087 3.14059 2.10300 -1.03872 -2.10465 1.03681 -3.14140 -1.01280 1.01322 1.01047 3.13907 -1.11810 -1.01031 1.11829 -3.13888 3.14154 -0.00002 0.00007 -3.14148 -3.14151 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0.00047 0.00147 0.00173 0.00118 -0.00046 -0.00043 -0.00014 -0.00012 -0.00073 -0.00070 -0.00014 0.00003 -0.00024 -0.00030 -0.00013 -0.00040 0.00007 0.00024 -0.00002 0.00003 0.00005 0.00000 0.00003 -0.00002 -0.00007 0.00000 -0.00004 0.00003 0.00018 -0.00010 -0.00019 -0.00004 -0.00032 0.00019 0.00034 0.00006 -0.00021 -0.00031 -0.00039 -0.00039 -0.00049 -0.00057 -0.00004 -0.00014 -0.00022 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00091 0.00093 -0.00206 0.00149 0.00125 0.00149 0.00126 0.00139 -0.00077 -0.00140 -0.00142 0.00012 -0.00021 -0.00020 -0.00028 -0.00027 -0.00011 -0.00034 -0.00035 -0.00011 -0.00211 0.00065 -0.00023 -0.00024 -0.00041 0.00000 0.00030 -0.00024 -0.00024 0.00053 -0.00019 -0.00019 0.00005 0.00015 -0.00009 -0.00006 -0.00041 -0.00030 -0.00040 -0.00017 -0.00017 0.00009 -0.00017 0.00029 -0.00034 -0.00033 -0.00019 -0.00081 -0.00066 0.00058 0.00066 0.00057 -0.00051 -0.00028 -0.00015 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-0.00119 0.00144 0.00184 0.00006 0.00270 0.00125 0.00139 0.00110 0.00078 0.00091 0.00063 0.00151 0.00164 0.00136 -0.00051 -0.00048 -0.00009 -0.00006 -0.00088 -0.00085 -0.00010 0.00005 -0.00017 -0.00021 -0.00006 -0.00028 0.00005 0.00020 -0.00002 0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00008 0.00000 -0.00005 0.00001 0.00008 -0.00005 -0.00015 -0.00008 -0.00021 0.00011 0.00018 0.00005 -0.00023 -0.00041 -0.00056 -0.00034 -0.00051 -0.00067 -0.00013 -0.00031 -0.00046 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 4.07845 2.81516 2.75494 2.82410 2.77544 2.82407 2.77546 2.92748 2.93107 2.92414 2.92421 2.92582 2.09792 2.09795 2.09169 2.09177 2.08817 2.09190 2.09188 2.08823 2.85220 2.92124 2.09462 2.09460 2.66573 2.67117 2.92135 2.09789 2.09789 2.91762 2.09583 2.09579 2.67060 2.06539 2.66805 2.06706 2.09067 2.08856 2.09070 2.66644 2.06602 2.66898 2.06617 1.93329 1.94019 1.94021 1.91631 1.96911 1.96934 1.86659 1.86694 1.86984 2.02737 1.89084 1.89088 1.89755 1.89740 1.85209 1.92420 1.87687 1.87726 1.93749 1.93778 1.90824 1.91276 1.86867 1.87894 1.95164 1.94042 1.90863 1.91275 1.87851 1.86921 1.94085 1.95122 1.90853 1.92216 1.92217 1.92095 1.91107 1.89363 1.89338 1.95700 1.92228 1.92209 1.90007 1.90014 1.85946 2.11931 2.07069 2.09318 1.97312 1.90965 1.90965 1.90638 1.90629 1.85502 1.97032 1.90507 1.90511 1.91216 1.91230 1.85532 2.09933 2.08356 2.10030 2.10151 2.08762 2.09406 1.93785 1.94544 1.93770 1.88085 1.87834 1.88085 2.07955 2.09639 2.10724 2.07678 2.09833 2.10808 2.08282 2.08434 2.11603 -0.00420 -2.11874 2.11094 1.05726 -1.05219 -3.13890 -0.00650 -2.12650 2.10614 -1.05593 1.06016 3.12372 -0.00262 -2.11551 2.11718 1.06145 -1.05463 -3.11834 -3.13752 1.00499 -0.99701 1.06554 -1.07514 -3.07714 -1.05680 3.08571 1.08371 -3.13903 -1.06105 1.06551 -0.99705 1.08094 -3.07569 1.00167 3.07965 -1.07698 3.10390 -1.11001 1.02885 0.99517 3.06444 -1.07987 -1.00159 1.06768 -3.07663 -3.09876 -1.02399 1.11476 -0.98966 1.08511 -3.05933 1.00687 3.08164 -1.06280 -3.13962 -1.02090 1.02489 -1.00247 1.11625 -3.12114 1.00648 3.12520 -1.11220 -0.00138 3.14012 2.10291 -1.03878 -2.10553 1.03597 -3.14150 -1.01275 1.01304 1.01026 3.13901 -1.11838 -1.01026 1.11849 -3.13890 3.14157 0.00004 0.00007 -3.14146 -3.14154 -0.00005 -0.00004 3.14145 -3.14151 -1.01055 1.01051 1.01109 -3.14113 -1.12007 -1.01099 1.11997 3.14104 -1.04555 3.14042 1.04332 3.11066 1.01345 -1.08365 1.08156 -1.01564 -3.11275 -0.00002 3.14158 3.14151 -0.00008 -0.00004 3.14152 -3.14154 0.00002 3.14148 -0.00007 -0.00011 3.14152 -3.14145 0.00010 0.00017 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000853 0.000094 0.006442 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.816911e-06 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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 7 10 8 10 9 10 6 7 8 9 11 21 22 23 24 25 26 27 28 12 13 29 30 15 16 14 31 32 17 33 34 18 35 19 36 37 38 39 20 40 20 41 2.1577 1.4892 1.4589 1.4937 1.468 1.4936 1.468 1.5484 1.5515 1.5481 1.5482 1.5482 1.1103 1.1103 1.107 1.1071 1.1051 1.1072 1.1072 1.1051 1.5104 1.5455 1.1085 1.1085 1.4109 1.4135 1.5458 1.1103 1.1103 1.5437 1.1092 1.1091 1.4132 1.0929 1.4119 1.0939 1.1066 1.1054 1.1066 1.4111 1.0934 1.4123 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 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 A74 A75 A76 A77 A78 A79 A80 A81 7 8 9 6 6 6 7 7 8 5 5 5 11 11 21 2 2 2 5 5 23 3 3 3 5 5 25 4 4 4 5 5 27 2 2 2 3 3 4 6 6 6 13 13 29 10 10 15 11 11 11 14 14 31 13 13 13 17 17 33 12 12 18 12 12 19 14 14 14 37 37 38 15 15 20 16 16 20 1 1 18 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 10 10 10 7 8 9 8 9 9 11 21 22 21 22 22 5 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 3 4 12 4 12 12 13 29 30 29 30 30 15 16 16 14 31 32 31 32 32 17 33 34 33 34 34 18 35 35 19 36 36 37 38 39 38 39 39 20 40 40 20 41 41 18 19 19 110.7527 111.1843 111.1851 109.8073 112.8684 112.8727 106.9145 106.9301 107.101 116.1888 108.3534 108.348 108.7029 108.6914 106.0999 110.2718 107.6306 107.6453 110.9302 110.9444 109.3033 109.6112 107.138 107.7628 111.7496 111.0958 109.3256 109.6106 107.7469 107.1622 111.1161 111.7272 109.3201 110.117 110.1198 110.0582 109.5391 108.4912 108.4774 112.1138 110.1412 110.1279 108.866 108.8711 106.5514 121.4635 118.6182 119.9184 113.0298 109.4171 109.4184 109.231 109.2288 106.2924 112.8792 109.1524 109.1542 109.5613 109.5705 106.3088 120.2864 119.3731 120.3405 120.4226 119.6295 119.9478 111.0389 111.4373 111.0315 107.7676 107.627 107.7679 119.1426 120.118 120.7394 118.977 120.2216 120.8015 119.3333 119.4137 121.253 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 10 10 10 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 21 21 21 22 22 22 2 2 3 3 4 4 6 6 6 29 29 29 30 30 30 10 10 16 16 10 10 15 15 11 11 11 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 12 12 35 35 12 12 36 36 15 15 40 40 16 16 41 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 23 24 3 4 12 5 25 26 2 4 12 5 27 28 2 3 12 11 21 22 11 21 22 11 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 13 29 30 13 29 30 13 29 30 15 16 15 16 15 16 14 31 32 14 31 32 14 31 32 18 35 18 35 19 36 19 36 17 33 34 17 33 34 17 33 34 37 38 39 37 38 39 37 38 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 -0.1672 -121.2963 120.9885 60.5504 -60.3477 -179.891 -0.2794 -121.7136 120.7422 -60.5646 60.681 178.9288 -0.0835 -121.1196 121.3381 60.7834 -60.4605 -178.7169 -179.8253 57.5143 -57.1845 60.9966 -61.6638 -176.3626 -60.6247 176.7149 62.0161 -179.9011 -60.7606 60.9311 -57.132 62.0085 -176.2997 57.3146 176.4551 -61.8531 177.7983 -63.5853 58.8131 56.9576 175.574 -62.0276 -57.3736 61.2428 -176.3588 -177.5908 -58.6131 63.7769 -56.737 62.2407 -175.3692 57.5837 176.5614 -61.0485 -179.9585 -58.5729 58.6586 -57.4816 63.9041 -178.8644 57.5809 178.9665 -63.802 -0.0499 179.9428 120.4931 -59.5142 -120.5878 59.4049 -179.989 -58.0291 58.053 57.8955 179.8554 -64.0626 -57.8867 64.0732 -179.8448 179.9968 -0.0011 0.0041 -179.9938 -179.9955 0.0016 -0.0026 179.9945 -179.9956 -57.9051 57.9008 57.9401 -179.9694 -64.1635 -57.9312 64.1593 179.9652 -59.8925 179.9564 59.81 178.247 58.0959 -62.0505 61.9768 -58.1743 -178.3207 -0.0009 179.9982 179.997 -0.0038 -0.0022 179.997 -179.9992 0.0 179.9922 -0.004 -0.0069 179.9969 -179.9907 0.0055 0.0101 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.07386999999983 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7.532351 6.991145 6.732997 4.804077 4.461483 2.616227 3.165269 3.108609 2.547937 11.462789 10.611515 0.000000 15.943576 9.875678 9.153891 9.153211 7.396782 6.082246 8.618477 7.747571 7.744799 9.747703 4.774858 11.172342 3.537366 2.202728 12.279946 11.515168 1.105380 13.587384 12.895077 13.854308 6.227916 6.228549 8.726807 8.726845 7.177960 7.847591 7.839528 7.176834 4.923273 4.923612 3.817456 3.817005 2.528279 2.528903 12.198649 10.800388 1.786852 0.000000 15.567183 9.121388 8.585098 8.830842 6.738794 5.298033 7.768683 7.105250 7.410358 9.206200 4.281170 10.681606 2.841849 2.198501 11.667976 11.202216 1.106563 13.023822 12.604761 13.438056 5.158320 5.457604 7.682547 7.890815 6.729579 6.995636 7.526185 7.061862 4.461044 4.803635 3.164315 2.615271 2.548186 3.108630 11.461896 10.610341 1.786205 1.786862 0.000000 3.170011 4.785360 5.602813 5.603315 7.111173 8.590637 6.258760 6.932955 6.934715 4.724402 9.690759 3.439485 11.095469 12.253765 2.177906 3.921966 13.634784 1.093379 3.451777 2.182643 8.843064 8.842595 6.610712 6.609621 7.682566 7.266303 7.272580 7.682038 9.681836 9.682087 11.273751 11.273543 12.236140 12.236351 2.513888 5.015819 13.819114 14.456474 13.818173 0.000000 3.174415 5.867286 4.983228 4.981826 7.013326 8.506087 7.108526 6.377837 6.374986 4.692078 8.962763 3.442944 10.508263 11.200433 3.925630 2.177930 12.733040 3.452083 1.093457 2.184456 9.038367 9.038155 7.733082 7.729130 6.501719 7.049660 7.047045 6.495794 8.665803 8.666874 10.929401 10.928498 10.954049 10.954940 5.018444 2.508385 13.112633 13.285740 13.111489 4.357041 0.000000 1.2179083 0.0567232 0.0554562 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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= 13041 NPrTT= 65088 LenC2= 11102 LenP2D= 35172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 8.70D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -857.891964079535 -857.996415995547 -0.104451916012 -858.243964729402 -0.247548733855 -858.244778470752 -0.000813741350 -858.249810267966 -0.005031797214 -858.250173663904 -0.000363395938 -858.250224481736 -0.000050817832 -858.250227233768 -0.000002752032 -858.250227303986 -0.000000070218 -858.250227326126 -0.000000022140 -858.250227327711 -0.000000001585 -858.250227328097 -0.000000000386 -858.250227328144 -0.000000000047 -858.250227328158 -0.000000000014 -858.250227328 14 8.469122275390e+02 -5.061573611737e+03 1.823360874620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919446. IVT= 198695 IEndB= 198695 NGot= 939524096 MDV= 499867921 LenX= 499867921 LenY= 499808431 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.54057968e+00 3.31126704e-01 -5.83210067e-03 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 53 8 8 8 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 1 1 1 1 1 -0.012733981 -0.002179309 0.000037045 -0.027284353 0.021009495 -0.000135832 -0.019633652 -0.017435615 0.023817406 -0.019700000 -0.017849019 -0.023470194 0.002386270 0.005752903 -0.000040085 0.000660368 0.002703628 -0.000008967 0.001970724 0.000803087 -0.000024919 0.004686306 -0.001446303 0.000918884 0.004647648 -0.001482891 -0.000902796 0.001069489 0.003460361 -0.000035653 0.001188013 0.001921324 -0.000048174 0.008317013 0.005358879 -0.000063690 -0.001371520 -0.004946781 0.000076645 0.000617339 -0.000534238 -0.000023847 0.004369005 0.007221182 -0.000072409 0.006700056 -0.004083233 0.000030350 0.005245883 -0.004198654 0.000041656 -0.003893798 0.012280122 -0.000118379 0.002542069 -0.014024090 0.000133275 -0.010460643 -0.000966645 0.000020744 -0.000526759 -0.000756890 0.000856902 -0.000538212 -0.000759097 -0.000837758 0.008471403 0.001320415 0.000942432 0.008458230 0.001306199 -0.001015955 0.006923253 0.000906107 0.000225580 0.008154797 0.002074869 0.000716848 0.008160758 0.002031070 -0.000780210 0.006937978 0.000877598 -0.000227912 0.001331045 0.000417839 0.000968647 0.001302944 0.000408203 -0.000974343 -0.000230790 0.000028479 -0.002077203 -0.000225961 0.000065648 0.002077022 -0.000807011 0.000525557 0.001053459 -0.000822567 0.000523637 -0.001058779 0.000418240 -0.001335864 0.000011400 0.000507289 -0.000781726 0.000008195 0.000760130 0.003575588 -0.005633956 0.004281718 -0.004918970 0.000054669 0.000764221 0.003699629 0.005552463 -0.001498580 0.000721760 -0.000004671 -0.001144360 -0.001294253 0.000012111 0.027284353 0.006576818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.262397846707 -858.262451836642 -0.000053989936 -858.262447576201 0.000004260441 -858.262457162023 -0.000009585822 -858.262457496209 -0.000000334187 -858.262457518600 -0.000000022391 -858.262457527067 -0.000000008466 -858.262457527219 -0.000000000152 -858.262457527237 -0.000000000018 -858.262457527249 -0.000000000011 -858.262457527 10 8.460134634054e+02 -5.021181194772e+03 1.803729344447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919446. IVT= 198695 IEndB= 198695 NGot= 939524096 MDV= 499867921 LenX= 499867921 LenY= 499808431 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 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 -18.779863 -18.775887 -18.775881 -10.054639 -9.962177 -9.958688 -9.958685 -9.952803 -9.945167 -9.921730 -9.920013 -9.915452 -9.915196 -9.911828 -9.910580 -9.910267 -9.902781 -9.900319 -9.888845 -1.011560 -0.920181 -0.915287 -0.794656 -0.778326 -0.734784 -0.708926 -0.683591 -0.682797 -0.644543 -0.632910 -0.629959 -0.618710 -0.590436 -0.556687 -0.549096 -0.535005 -0.527737 -0.495820 -0.483083 -0.476754 -0.438295 -0.436464 -0.426549 -0.423746 -0.418566 -0.405056 -0.400732 -0.396653 -0.384066 -0.381079 -0.375203 -0.374214 -0.365444 -0.356544 -0.351556 -0.343021 -0.334819 -0.327803 -0.317722 -0.312189 -0.309985 -0.305447 -0.297646 -0.292930 -0.291589 -0.288520 -0.280874 -0.258526 -0.233380 -0.232906 -0.230652 -0.230434 -0.208201 -0.205607 -0.062083 -0.050351 -0.041501 0.029610 0.042076 0.044473 0.048895 0.056249 0.060478 0.063409 0.076044 0.083194 0.091988 0.094598 0.097544 0.104489 0.110491 0.113194 0.114177 0.118724 0.127603 0.134094 0.144635 0.148936 0.153571 0.160962 0.164226 0.165308 0.167415 0.169177 0.173285 0.176261 0.178485 0.188269 0.194171 0.199765 0.209073 0.211857 0.215071 0.217262 0.224646 0.234791 0.235136 0.242547 0.243529 0.252514 0.255637 0.274962 0.282885 0.286884 0.289972 0.299472 0.305199 0.306985 0.315446 0.315630 0.323289 0.328424 0.335202 0.336773 0.353822 0.355452 0.358767 0.363167 0.370489 0.380702 0.380843 0.386568 0.389761 0.397350 0.405584 0.409246 0.419361 0.423489 0.425893 0.430750 0.457396 0.459312 0.468041 0.470157 0.480927 0.486163 0.491915 0.498742 0.501361 0.511678 0.516932 0.543688 0.578012 0.582507 0.607625 0.623762 0.650062 0.655698 0.662269 0.683957 0.724682 0.734812 0.767538 0.796277 0.817092 0.824894 0.847832 0.854549 0.890941 0.912042 0.912163 0.918274 0.922044 0.939844 0.949079 0.960899 0.973329 0.981860 0.983989 0.999804 1.002690 1.013869 1.030533 1.043349 1.055462 1.064686 1.074975 1.077319 1.081562 1.089143 1.107392 1.118117 1.134640 1.156817 1.167224 1.180353 1.182311 1.192768 1.212908 1.235805 1.240287 1.250058 1.266845 1.301980 1.310749 1.339164 1.368616 1.379782 1.482557 1.518900 1.722094 1.810048 2.012809 12.910801 22.302237 22.469125 22.511992 22.542929 22.565774 22.570324 22.581657 22.586992 22.598868 22.628423 22.648440 22.665911 22.671440 22.680205 22.696871 22.779965 41.534411 41.573461 41.655425 29.115619 29.115455 29.116478 15.962064 15.957759 15.957731 15.957769 15.957809 15.957414 15.957084 15.952348 15.954986 15.955008 15.954266 15.954221 15.957726 15.958165 15.958774 15.957665 2.197655 2.675420 2.680732 1.463751 1.468903 1.370271 1.488088 1.609182 1.416250 1.217375 1.584624 1.623112 1.247821 1.639357 1.456584 1.489148 1.443800 1.212503 1.184474 1.423412 1.526891 1.437571 0.871697 1.445002 1.325659 1.332766 1.357201 1.481467 0.995610 1.261781 1.199218 1.239407 1.198559 1.297999 1.231326 1.448775 1.375012 0.999629 1.414021 1.672564 1.367548 1.406413 1.415627 1.256720 1.697424 1.832105 1.053584 1.721680 0.926247 1.925912 1.932971 1.425130 0.893574 0.993820 2.495019 1.253992 1.541465 1.408717 1.894657 1.886635 0.339661 0.736600 0.365251 1.059610 1.694122 1.381960 1.258364 1.529191 1.864901 1.303140 1.162950 1.250776 1.384694 1.214451 1.307069 1.181879 1.890124 1.331253 1.326902 1.159024 1.372595 1.820894 1.826285 1.159905 0.865141 1.828951 1.400761 1.562449 1.540079 1.601285 1.342893 1.623190 1.012526 1.379117 1.752383 1.477243 1.259432 1.742255 1.929874 1.375274 1.639712 1.135218 1.218943 1.888600 1.312434 1.450527 1.803909 1.390657 1.828220 1.605137 1.655199 1.528765 1.604724 1.532575 1.406738 2.068319 1.742673 1.396481 1.790249 1.473358 1.971971 1.651661 1.883849 2.513933 1.533562 1.938852 2.120416 1.569487 2.065430 1.796517 2.418311 2.001140 1.771240 1.308445 2.587181 2.226795 2.409548 1.553197 2.166792 2.249430 1.458974 1.485290 2.096845 2.026415 1.474076 2.741975 2.790225 2.694310 2.183328 2.147476 2.411917 2.190217 1.989586 1.161543 2.525963 2.768491 2.771070 3.059825 2.745112 2.408189 2.991487 2.968131 2.978653 2.910208 2.874822 3.075639 2.713928 2.752291 2.661981 3.046363 2.901073 2.664873 3.010087 2.943986 2.789091 2.225199 2.776823 2.574508 2.846653 2.670339 2.840883 2.650588 2.834561 2.794654 2.680937 2.573502 2.708323 2.621694 2.869390 2.709887 2.990976 2.849209 2.807223 2.695320 2.891155 2.902747 3.378555 2.771915 2.890045 2.985280 2.936578 5.241028 5.410155 5.601011 2.831053 57.399008 57.399349 57.408419 57.405036 57.406355 57.399187 57.398752 57.407073 57.397695 57.395816 57.389342 57.384809 57.386843 57.379015 57.397407 57.383293 105.842348 105.839417 105.843503 8.460134634054D+02 PT1649.800S 2017-10-16T09:22:53.000+02:00 Mulliken 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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 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|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 1.03572 0.95699 0.71732 1.05876 1.05735 0.31653 0.82998 0.85921 0.00923 0.03917 0.03161 1.13240 0.85924 0.94524 0.92222 1.01799 1.03495 1.35596 0.27913 0.23912 0.46745 1.13245 0.85920 0.95085 0.91631 0.98340 1.28453 1.12863 0.23671 0.42805 0.30906 1.13245 0.85920 0.95084 0.91634 0.98340 1.27976 1.13341 0.23688 0.42503 0.31200 1.17430 0.81397 0.71893 0.51564 0.88108 0.85699 0.85866 0.07860 -0.02412 -0.00972 1.17429 0.81411 0.71820 0.68537 0.84515 0.88769 0.92586 0.07993 0.13131 0.22413 1.17443 0.81403 0.74071 0.63172 0.69475 0.90863 0.97412 0.05333 0.10229 0.21249 1.17441 0.81405 0.74135 0.62868 0.70136 0.95614 0.92398 0.05549 0.18783 0.12834 1.17441 0.81405 0.74134 0.62896 0.70121 0.95490 0.92540 0.05544 0.18542 0.13085 1.17470 0.81367 0.77257 0.51424 0.92216 0.73351 0.73298 0.03509 0.11712 0.09198 1.17429 0.81419 0.72174 0.63170 0.86471 0.87300 0.91999 0.07417 0.12367 0.20271 1.17431 0.81381 0.75599 0.41095 0.88438 0.93123 0.79839 -0.18694 -0.22707 0.21658 1.17431 0.81423 0.72395 0.61903 0.85517 0.87944 0.91646 0.04460 0.11941 0.19742 1.17430 0.81427 0.72381 0.61123 0.85705 0.87505 0.91839 0.04818 0.14247 0.19563 1.17439 0.81398 0.75438 0.57044 0.91253 0.95542 0.74354 0.03102 0.21686 0.22966 1.17440 0.81397 0.75738 0.54441 0.92712 0.93496 0.74611 0.08683 0.10899 0.21916 1.17426 0.81436 0.72479 0.68569 0.86863 0.91434 0.91724 0.14218 0.22277 0.23011 1.17439 0.81408 0.75582 0.51620 0.92709 0.91743 0.76870 0.01084 0.03858 0.22859 1.17440 0.81409 0.75640 0.51384 0.90790 0.93633 0.76893 -0.08510 0.15171 0.22959 1.17457 0.81400 0.75017 0.66384 0.77030 0.93666 0.80461 0.07685 0.06642 0.28110 0.51185 0.28306 0.51185 0.28306 0.51459 0.27272 0.51458 0.27269 0.51639 0.26475 0.51490 0.27337 0.51488 0.27325 0.51640 0.26464 0.51474 0.28192 0.51475 0.28173 0.51322 0.29605 0.51323 0.29603 0.51397 0.28900 0.51398 0.28895 0.51087 0.20959 0.51207 0.22898 0.51071 0.27846 0.51100 0.26930 0.51071 0.27848 0.51385 0.23722 0.51375 0.23743 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 I O O O 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 H H H H H 0.088135 -0.253712 -0.229199 -0.229308 0.135659 -0.486042 -0.306500 -0.311648 -0.311977 0.091969 -0.400169 0.428372 -0.344029 -0.360376 -0.402207 -0.313329 -0.694371 -0.151720 -0.168080 -0.338526 0.205083 0.205087 0.212694 0.212727 0.218860 0.211740 0.211871 0.218958 0.203347 0.203523 0.190729 0.190749 0.197036 0.197078 0.279537 0.258949 0.210835 0.219695 0.210810 0.248938 0.248816 0.00000 2.66948062e+00 3.05366433e-01 -5.12596221e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7851 0.7762 -0.0130 6.8294 -137.9570 -128.6102 -139.3700 -0.4681 0.0075 -0.1036 -2.6446 6.7022 -4.0576 -0.4681 0.0075 -0.1036 346.1357 35.4975 -1.0559 73.7350 22.7163 -0.3872 116.3804 18.9907 -0.0940 0.4051 -17137.8784 -932.1610 -440.9865 -244.7699 8.5816 -141.2701 2.2011 8.0209 2.6993 -2894.0972 -2977.0487 -236.9361 -0.7323 2.3854 -52.9092 0 -858.2624575 3.895E-9 2.241E-4 -1.9662081,4.9829147,-3.0167066,-0.3480394,0.0055593,-0.0770518 C01 [X(C16H21I1O3)] 2.6694806 0.3053664 -0.005126 @ -0.000104454 -0.000005344 0.000000740 -0.000310118 -0.000902197 0.000038599 -0.000197735 -0.000160816 0.000098359 -0.000202917 -0.000103203 -0.000132214 -0.000882383 -0.000236921 -0.000008009 0.000345986 0.000083067 0.000000267 0.000677169 0.000056478 -0.000018515 0.000837589 0.000259491 -0.000177890 0.000840103 0.000229517 0.000200940 -0.000508357 0.001093039 -0.000002232 -0.000175618 -0.000056397 -0.000002321 0.000406224 0.000004789 -0.000003248 0.000082324 0.000056339 -0.000000534 -0.000059234 -0.000022511 0.000005739 0.000204953 -0.000006143 0.000005199 -0.000013607 -0.000142248 0.000000617 0.000142446 0.000018609 -0.000004477 -0.000041925 -0.000078622 0.000002134 0.000055482 0.000094002 0.000000140 -0.000009113 0.000050062 0.000000693 -0.000044058 -0.000021884 -0.000035426 -0.000044761 -0.000014365 0.000037660 -0.000199286 -0.000000611 -0.000051752 -0.000192820 -0.000006638 0.000045683 -0.000126749 -0.000032354 0.000045083 -0.000211249 -0.000078528 -0.000026684 -0.000219630 -0.000093375 0.000020279 -0.000123869 -0.000030868 -0.000029039 -0.000013067 0.000010137 -0.000065210 -0.000002735 0.000016291 0.000062167 -0.000003102 -0.000032932 0.000062859 -0.000002457 -0.000035469 -0.000062818 0.000009570 0.000006228 -0.000053822 0.000009910 0.000008843 0.000048958 0.000022666 0.000043927 -0.000001263 0.000038513 0.000065892 -0.000002002 -0.000015216 -0.000081134 0.000103805 -0.000004679 0.000093853 0.000000335 -0.000016007 -0.000079448 -0.000103791 0.000043012 -0.000018892 0.000000768 0.000009203 0.000050338 0.000000223 367.07386999999983 AuxInfo=1/0/N:17,14,13,11,15,16,18,19,6,7,8,9,12,20,5,10,1,2,3,4/E:(5,6)(7,8)(10,11,12)(18,19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:41IOOOCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s3s5;s4s5;s2s3s4;s6;s10;s11;s13;s12;s12;s14;s15;s16;s1s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000182988 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21IO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.07386999999983 0 1 AuxInfo=1/0/N:17,14,13,11,15,16,18,19,6,7,8,9,12,20,5,10,1,2,3,4/E:(5,6)(7,8)(10,11,12)(18,19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:41IOOOCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s3s5;s4s5;s2s3s4;s6;s10;s11;s13;s12;s12;s14;s15;s16;s1s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17270.inp" -scrdir="/scratch/" chk=000182988-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 000182988 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 41 127 16 16 16 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 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 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 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 (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| 0.001256 0.000240 0.025741 0.007002 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.268351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.1758843597 243 559 243 74 74 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 41 41 41 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 0 367.07386999999983 AuxInfo=1/0/N:17,14,13,11,15,16,18,19,6,7,8,9,12,20,5,10,1,2,3,4/E:(5,6)(7,8)(10,11,12)(18,19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:41IOOOCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s3s5;s4s5;s2s3s4;s6;s10;s11;s13;s12;s12;s14;s15;s16;s1s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.137070 0.000000 7.071143 2.399358 0.000000 7.070802 2.399404 2.398305 0.000000 9.023458 2.495170 2.485953 2.485971 0.000000 10.571762 3.855295 3.880193 3.880171 1.548420 0.000000 8.602003 1.489225 2.856512 2.854499 1.551465 2.536285 0.000000 8.551713 2.870390 1.493660 2.865426 1.548131 2.580205 2.490256 0.000000 8.551262 2.872667 2.863179 1.493645 1.548177 2.580308 2.490544 2.490611 0.000000 6.479771 1.458939 1.468038 1.468045 2.545354 4.092846 2.426111 2.443551 2.443555 0.000000 11.355028 5.120455 4.555323 4.554281 2.628794 1.548213 3.964833 3.173457 3.170028 5.004970 0.000000 4.969691 2.433415 2.417247 2.417043 4.055527 5.603257 3.765294 3.763691 3.763506 1.510438 6.468646 0.000000 12.872189 6.408765 6.024531 6.024194 3.984309 2.566524 5.097486 4.586857 4.585285 6.467582 1.545505 7.954406 0.000000 13.782447 7.693233 6.986190 6.985151 5.205762 3.953639 6.478202 5.586521 5.583140 7.546130 2.578198 8.977652 1.545752 0.000000 4.434895 2.752294 3.527651 3.528138 4.955318 6.458253 4.240377 4.806612 4.808090 2.548831 7.517533 1.410861 8.936995 10.077223 0.000000 4.434221 3.747440 2.960398 2.959171 4.877159 6.396080 4.935625 4.354546 4.352297 2.514894 6.993361 1.413519 8.530544 9.365270 2.444978 0.000000 15.273301 8.978845 8.423012 8.422505 6.531834 5.140884 7.669330 6.984337 6.982201 8.961750 3.956871 10.421600 2.574417 1.543659 11.466331 10.870156 0.000000 3.103274 4.164737 4.689940 4.690159 6.326033 7.845317 5.653290 6.071807 6.072808 3.843555 8.847781 2.449227 10.295488 11.387140 1.413197 2.828587 12.804082 0.000000 3.105436 4.884193 4.277078 4.276041 6.264290 7.793376 6.194915 5.718114 5.716189 3.821331 8.403518 2.452099 9.941763 10.757399 2.832175 1.411923 12.268830 2.460445 0.000000 2.157743 5.032957 4.975769 4.975378 6.866118 8.414321 6.477736 6.438874 6.438427 4.322066 9.222174 2.811949 10.730827 11.678852 2.435285 2.433157 13.155538 1.411107 1.412314 0.000000 10.965998 4.113058 4.170276 4.652977 2.170941 1.110281 2.731922 2.822504 3.520733 4.551722 2.175336 6.031993 2.778044 4.223127 6.768399 6.912592 5.236834 8.163357 8.283519 8.818939 0.000000 10.965668 4.112183 4.652834 4.170831 2.170881 1.110295 2.729112 3.520453 2.825423 4.551547 2.175196 6.031749 2.778660 4.223349 6.768015 6.912414 5.237436 8.162949 8.283275 8.818603 1.774595 0.000000 9.081629 2.107595 3.246125 3.853454 2.204458 2.797996 1.107025 2.751843 3.474037 3.154715 4.262240 4.386487 5.220868 6.653011 4.711875 5.589473 7.741924 6.094754 6.800012 6.997231 2.530213 3.095694 0.000000 9.078830 2.107812 3.854026 3.240838 2.204667 2.799625 1.107062 3.473871 2.751073 3.152796 4.261722 4.384112 5.221716 6.652611 4.710559 5.586039 7.742464 6.093022 6.796528 6.994488 3.102306 2.529058 1.805919 0.000000 8.977612 3.865317 2.103560 3.253732 2.210373 2.887283 3.478229 1.105067 2.757469 3.167033 2.900188 4.368086 4.336888 5.065315 5.568185 4.648806 6.532055 6.745845 6.004223 6.914678 3.257742 3.896085 3.793588 4.360865 0.000000 9.031918 3.257379 2.113258 3.862157 2.203719 2.840847 2.753624 1.107164 3.475124 3.168546 3.520600 4.384669 4.712802 5.767534 5.238570 5.070320 7.048476 6.493250 6.357175 6.959598 2.632225 3.829061 2.550696 3.791187 1.804657 0.000000 9.033937 3.263825 3.861745 2.113033 2.204013 2.839736 2.756100 3.475356 1.107158 3.170953 3.512655 4.387066 4.707413 5.758665 5.244121 5.069022 7.041661 6.498036 6.356395 6.961637 3.830177 2.634347 3.792580 2.552278 3.796843 4.356959 0.000000 8.974462 3.865822 3.247460 2.103892 2.210162 2.888609 3.478199 2.755530 1.105104 3.164767 2.897822 4.365369 4.337133 5.063321 5.567319 4.643642 6.531769 6.744420 5.999394 6.911560 3.895627 3.264207 4.360576 3.793748 2.560449 3.795909 1.804619 0.000000 11.169396 5.298767 4.243740 4.717605 2.887047 2.192664 4.303083 2.844491 3.533213 4.998489 1.108546 6.391614 2.173809 2.798452 7.515880 6.785314 4.236986 8.795355 8.175287 9.069198 2.540040 3.098834 4.496285 4.838479 2.297603 3.090470 4.149209 3.130605 0.000000 11.170103 5.298483 4.720345 4.243154 2.887476 2.192490 4.301393 3.539757 2.840873 4.999159 1.108541 6.392296 2.173872 2.798461 7.516246 6.786303 4.237071 8.795768 8.176211 9.069871 3.098795 2.538984 4.837478 4.491899 3.139927 4.159150 3.078731 2.298016 1.777043 0.000000 13.180620 6.551579 6.537309 6.203002 4.255353 2.792923 5.183064 5.165845 4.717857 6.753368 2.182250 8.246800 1.110280 2.180054 9.146730 8.910244 2.801261 10.522387 10.315458 11.034319 3.101112 2.543497 5.373913 5.068507 5.059319 5.358720 4.576652 4.589592 3.092014 2.530523 0.000000 13.179990 6.551842 6.201968 6.536661 4.255089 2.793133 5.184525 4.716747 5.164359 6.752870 2.182267 8.246258 1.110281 2.180027 9.146433 8.909454 2.801159 10.522038 10.314686 11.033742 2.543066 3.102570 5.069077 5.378094 4.584405 4.579242 5.355582 5.057989 2.530396 3.092069 1.776823 0.000000 13.619065 7.804047 6.778027 7.083685 5.333227 4.242357 6.682701 5.398335 5.789113 7.532399 2.803346 8.912316 2.178210 1.109168 10.065824 9.200904 2.181665 11.335951 10.569745 11.547849 4.417629 4.760836 6.797989 7.028699 4.738420 5.508098 6.160333 5.192594 2.565932 3.120676 3.093679 2.533052 0.000000 13.619677 7.803849 7.085890 6.777299 5.333454 4.242241 6.681597 5.794507 5.394947 7.532856 2.803331 8.912824 2.178215 1.109144 10.066108 9.201666 2.181766 11.336288 10.570495 11.548405 4.760524 4.417254 7.028061 6.794988 5.198878 6.170793 5.497301 4.737946 3.120688 2.565938 2.533126 3.093657 1.775215 0.000000 5.282285 2.350445 3.794066 3.795091 4.801871 6.205088 3.782820 4.855520 4.858372 2.755847 7.427959 2.167367 8.753443 10.006110 1.092873 3.431373 11.319680 2.179865 3.924997 3.430589 6.414610 6.414149 4.138215 4.138312 5.763067 5.158563 5.166655 5.763810 7.523295 7.523397 8.885830 8.885769 10.067195 10.067271 0.000000 5.279957 4.123487 2.810753 2.808775 4.661700 6.093484 5.063536 4.033970 4.029991 2.703915 6.461479 2.173354 8.006507 8.698667 3.433646 1.093875 10.228340 3.922444 2.175344 3.427564 6.684717 6.684638 5.759216 5.755292 4.075582 4.855109 4.850710 4.068299 6.175898 6.177159 8.452933 8.451959 8.479002 8.479961 4.329960 0.000000 15.568279 9.122055 8.832264 8.586095 6.739732 5.298792 7.768635 7.413186 7.105401 9.207251 4.281765 10.682671 2.842605 2.198590 11.668955 11.203346 1.106554 13.024815 12.605881 13.439122 5.457565 5.159711 7.889065 7.683058 7.063818 7.532352 6.991146 6.732998 4.804078 4.461484 2.616227 3.165271 3.108610 2.547938 11.462789 10.611515 0.000000 15.943576 9.875679 9.153892 9.153211 7.396782 6.082246 8.618478 7.747571 7.744799 9.747704 4.774858 11.172342 3.537366 2.202729 12.279946 11.515168 1.105380 13.587384 12.895078 13.854309 6.227917 6.228550 8.726807 8.726846 7.177961 7.847592 7.839529 7.176834 4.923273 4.923612 3.817456 3.817006 2.528280 2.528904 12.198649 10.800389 1.786852 0.000000 15.567182 9.121388 8.585098 8.830842 6.738793 5.298033 7.768683 7.105249 7.410357 9.206200 4.281169 10.681605 2.841849 2.198501 11.667975 11.202215 1.106562 13.023822 12.604761 13.438055 5.158320 5.457604 7.682546 7.890815 6.729579 6.995636 7.526185 7.061861 4.461043 4.803635 3.164314 2.615271 2.548186 3.108629 11.461895 10.610341 1.786205 1.786862 0.000000 3.170011 4.785360 5.602814 5.603316 7.111173 8.590637 6.258760 6.932956 6.934716 4.724402 9.690760 3.439486 11.095469 12.253766 2.177906 3.921966 13.634784 1.093380 3.451777 2.182643 8.843065 8.842595 6.610713 6.609621 7.682566 7.266303 7.272580 7.682038 9.681836 9.682087 11.273752 11.273543 12.236141 12.236351 2.513889 5.015820 13.819115 14.456475 13.818172 0.000000 3.174416 5.867285 4.983227 4.981826 7.013326 8.506087 7.108526 6.377837 6.374986 4.692078 8.962763 3.442944 10.508262 11.200433 3.925630 2.177930 12.733040 3.452083 1.093456 2.184456 9.038367 9.038154 7.733082 7.729129 6.501719 7.049660 7.047044 6.495794 8.665803 8.666873 10.929401 10.928498 10.954049 10.954939 5.018443 2.508385 13.112633 13.285740 13.111488 4.357040 0.000000 C16H21IO3 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 0 367.07386999999983 AuxInfo=1/0/N:17,14,13,11,15,16,18,19,6,7,8,9,12,20,5,10,1,2,3,4/E:(5,6)(7,8)(10,11,12)(18,19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:41IOOOCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s3s5;s4s5;s2s3s4;s6;s10;s11;s13;s12;s12;s14;s15;s16;s1s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2179083 0.0567232 0.0554562 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= 13041 NPrTT= 65088 LenC2= 11102 LenP2D= 35172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 8.70D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -857.921801660998 -858.013496527570 -0.091694866572 -858.252696135236 -0.239199607667 -858.256471260302 -0.003775125066 -858.262043411561 -0.005572151259 -858.262391389755 -0.000347978194 -858.262454081983 -0.000062692228 -858.262459032243 -0.000004950260 -858.262459206361 -0.000000174118 -858.262459251264 -0.000000044902 -858.262459253180 -0.000000001916 -858.262459254148 -0.000000000969 -858.262459254183 -0.000000000035 -858.262459254168 0.000000000015 -858.262459254 14 8.460134073227e+02 -5.021181101960e+03 1.803729351023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446919850. IVT= 199099 IEndB= 199099 NGot= 939524096 MDV= 499867517 LenX= 499867517 LenY= 499808027 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523439 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446733046. 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.98D+02 1.09D+01. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 6.84D+01 1.94D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.10D-01 1.34D-01. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.21D-04 3.46D-03. 76 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.41D-08 4.75D-05. 10 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 7.65D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.59D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 583 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.725 5.471 168.764 0.015 -0.008 121.098 449.706 12.918 323.549 0.025 -0.028 208.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3508.600S 2017-10-16T09:37:37.000+02:00 -18.77984 -18.77589 -18.77588 -10.05463 -9.96217 -9.95869 -9.95869 -9.95280 -9.94517 -9.92174 -9.92001 -9.91545 -9.91519 -9.91183 -9.91058 -9.91028 -9.90279 -9.90033 -9.88885 -1.01155 -0.92017 -0.91529 -0.79466 -0.77833 -0.73479 -0.70893 -0.68359 -0.68280 -0.64454 -0.63291 -0.62996 -0.61871 -0.59043 -0.55669 -0.54910 -0.53500 -0.52774 -0.49582 -0.48308 -0.47675 -0.43830 -0.43647 -0.42655 -0.42375 -0.41857 -0.40506 -0.40073 -0.39666 -0.38407 -0.38108 -0.37521 -0.37421 -0.36544 -0.35654 -0.35155 -0.34302 -0.33481 -0.32780 -0.31772 -0.31219 -0.30999 -0.30545 -0.29765 -0.29293 -0.29159 -0.28852 -0.28087 -0.25853 -0.23338 -0.23290 -0.23065 -0.23043 -0.20820 -0.20561 -0.06208 -0.05035 -0.04150 0.02962 0.04209 0.04447 0.04890 0.05626 0.06048 0.06341 0.07605 0.08319 0.09199 0.09460 0.09754 0.10449 0.11049 0.11320 0.11417 0.11872 0.12759 0.13410 0.14463 0.14894 0.15358 0.16096 0.16422 0.16531 0.16741 0.16917 0.17329 0.17626 0.17849 0.18827 0.19417 0.19976 0.20908 0.21186 0.21507 0.21727 0.22465 0.23479 0.23515 0.24255 0.24354 0.25252 0.25563 0.27497 0.28290 0.28689 0.29002 0.29947 0.30519 0.30699 0.31546 0.31562 0.32329 0.32844 0.33520 0.33678 0.35383 0.35545 0.35876 0.36316 0.37051 0.38070 0.38085 0.38657 0.38976 0.39735 0.40558 0.40924 0.41937 0.42349 0.42589 0.43074 0.45740 0.45931 0.46805 0.47016 0.48092 0.48616 0.49191 0.49872 0.50136 0.51168 0.51698 0.54369 0.57804 0.58250 0.60764 0.62376 0.65006 0.65570 0.66227 0.68396 0.72468 0.73482 0.76753 0.79627 0.81709 0.82489 0.84783 0.85456 0.89096 0.91205 0.91217 0.91829 0.92204 0.93983 0.94906 0.96090 0.97333 0.98186 0.98399 0.99981 1.00269 1.01386 1.03054 1.04335 1.05548 1.06468 1.07497 1.07733 1.08157 1.08914 1.10739 1.11813 1.13465 1.15681 1.16723 1.18035 1.18231 1.19279 1.21291 1.23582 1.24029 1.25007 1.26688 1.30202 1.31076 1.33917 1.36862 1.37979 1.48257 1.51890 1.72209 1.81007 2.01283 12.91080 22.30224 22.46912 22.51198 22.54293 22.56578 22.57032 22.58166 22.58699 22.59887 22.62842 22.64843 22.66590 22.67144 22.68020 22.69687 22.77997 41.53441 41.57347 41.65543 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 I O O O 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 H H H H H 0.088131 -0.253818 -0.229289 -0.229399 0.135564 -0.485940 -0.306543 -0.311672 -0.311971 0.092558 -0.400303 0.428288 -0.344090 -0.360379 -0.402272 -0.313331 -0.694396 -0.151738 -0.168026 -0.338567 0.205078 0.205084 0.212676 0.212715 0.218863 0.211741 0.211864 0.218957 0.203379 0.203557 0.190758 0.190778 0.197052 0.197095 0.279545 0.258942 0.210847 0.219698 0.210823 0.248938 0.248802 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 I O O O C C C C C C C C C C C C C C C C 0.088131 -0.253818 -0.229289 -0.229399 0.135564 -0.075778 0.118848 0.118932 0.118850 0.092558 0.006634 0.428288 0.037445 0.033768 -0.122727 -0.054389 -0.053028 0.097201 0.080776 -0.338567 0.00000 2.67938863e+00 2.01151692e-01 -2.42280225e-04 3.25724638e+02 5.47066425e+00 1.68764137e+02 1.47367979e-02 -8.14843713e-03 1.21097913e+02 -107.9373 -12.5217 -3.9244 -0.0004 0.0004 0.0009 6.8692 16.5775 26.5261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -107.8828 -11.3143 26.4830 36.9536 39.6724 53.5873 87.5131 108.3688 114.7095 135.0526 148.6067 171.6344 209.9831 221.2581 238.2985 243.7501 302.8968 304.9244 335.5165 374.0200 378.2085 391.2137 403.0367 441.7541 466.6971 469.0569 530.1234 553.6323 554.3375 618.2784 622.4635 694.9241 706.1865 714.1576 725.0592 745.9112 809.3539 824.4659 830.1019 836.2118 873.3854 888.1681 893.7244 921.4207 923.1469 930.2701 940.9140 958.1978 962.4070 979.4523 981.2102 983.8799 992.0048 1016.9060 1043.9575 1056.3961 1062.0684 1077.8830 1078.2974 1104.7368 1112.4552 1135.9084 1152.0079 1158.4592 1162.8027 1187.0999 1200.3752 1237.4480 1249.6937 1270.6920 1290.6141 1292.5395 1295.6179 1312.2966 1318.6884 1327.4656 1328.2131 1330.5417 1355.3194 1364.8511 1368.7409 1370.4577 1382.9270 1390.0640 1459.9855 1463.6145 1470.4542 1472.2876 1472.8027 1473.4114 1476.1260 1479.2306 1487.4771 1495.2906 1581.9503 1603.3207 2953.4991 2956.3990 2967.5104 2972.7109 2975.1327 2980.8290 2982.4732 2989.3512 2993.8155 3002.3566 3021.5958 3038.6115 3045.4649 3048.7970 3052.1268 3069.0726 3073.2069 3157.3422 3163.2016 3176.8592 3184.8373 2.8900 3.9211 5.5342 5.3794 1.8948 3.4415 4.8753 2.3583 2.0690 8.1125 4.4420 4.4070 5.3781 1.1434 4.0545 2.2581 2.8268 4.8405 4.1787 2.6945 5.8060 3.2014 2.8463 4.1418 3.3564 4.8018 3.5540 6.8578 8.2596 5.0829 6.8520 5.9119 8.5055 3.5956 1.0810 1.1508 1.8920 4.3159 1.2766 1.2796 3.1060 6.1419 1.9394 3.3707 1.4624 9.3466 1.7085 3.5912 1.4379 3.5640 1.3780 1.5537 5.7035 3.6454 6.6969 2.8818 2.3568 1.4254 2.4202 1.9500 1.3782 1.7656 1.2781 1.0724 3.0250 1.1117 1.5134 1.3478 1.3995 1.6553 1.1664 1.2466 1.1036 3.8675 1.4544 1.3263 1.5692 1.2136 1.5534 1.5953 2.2918 2.1460 3.2383 1.2173 1.0782 1.0730 1.0710 1.0808 2.6179 1.0794 1.0422 1.0764 1.0904 1.1042 7.9217 6.2313 1.0592 1.0590 1.0592 1.0363 1.0587 1.0569 1.0577 1.0596 1.0979 1.1007 1.1033 1.1086 1.1048 1.1082 1.1076 1.1008 1.0992 1.0884 1.0888 1.0970 1.0967 0.0198 0.0003 0.0023 0.0043 0.0018 0.0058 0.0220 0.0163 0.0160 0.0872 0.0578 0.0765 0.1397 0.0330 0.1357 0.0790 0.1528 0.2652 0.2772 0.2221 0.4893 0.2887 0.2724 0.4762 0.4307 0.6225 0.5885 1.2385 1.4954 1.1448 1.5642 1.6821 2.4991 1.0804 0.3348 0.3773 0.7302 1.7285 0.5183 0.5272 1.3959 2.8546 0.9127 1.6861 0.7343 4.7656 0.8912 1.9427 0.7847 2.0144 0.7817 0.8862 3.3069 2.2210 4.3002 1.8948 1.5663 0.9758 1.6580 1.4022 1.0049 1.3422 0.9994 0.8480 2.4098 0.9230 1.2848 1.2160 1.2877 1.5747 1.1447 1.2271 1.0915 3.9241 1.4902 1.3770 1.6310 1.2658 1.6812 1.7509 2.5297 2.3747 3.6489 1.3858 1.3541 1.3543 1.3644 1.3803 3.3457 1.3807 1.3379 1.3876 1.4214 1.4546 11.6803 9.4378 5.4437 5.4533 5.4956 5.3957 5.5214 5.5331 5.5434 5.5787 5.7978 5.8459 5.9350 6.0310 6.0370 6.0693 6.0788 6.1093 6.1167 6.3929 6.4189 6.5228 6.5541 0.0015 0.0171 0.1290 0.0209 0.1868 0.6540 1.0140 0.0027 0.0105 0.1073 2.4259 0.1816 2.6937 0.0162 2.0617 2.8203 4.4821 11.3067 6.7838 3.7580 10.2570 3.3089 0.0092 0.9500 6.9377 0.7265 7.5835 1.9871 0.8573 6.9896 2.9966 1.7236 8.8974 0.8883 9.7726 0.8119 188.1580 0.7328 21.7777 10.6412 37.0205 125.7185 0.3472 16.0897 1.8384 17.6755 0.2201 12.3754 0.2029 7.6637 0.1604 6.1278 207.0216 4.3562 73.0826 2.5945 156.4159 0.0415 0.5351 14.3333 4.1111 2.0335 0.0008 0.1311 24.9112 11.3308 0.0273 0.8431 0.2089 8.1624 1.2707 0.6325 0.1098 204.6556 3.7265 6.6152 0.1295 0.6699 1.7421 0.7339 7.8411 19.1738 16.3225 12.6792 1.6729 0.2321 1.0299 4.1626 34.4090 7.4633 13.1796 3.3623 17.5240 2.7182 1.8982 50.5938 0.4137 20.0624 10.6492 45.4845 53.9497 98.4866 47.3787 99.1472 0.7763 3.8468 0.7148 0.3623 107.9830 14.1702 53.5043 94.6879 49.3890 2.0161 2.2917 6.8477 1.1564 53 8 8 8 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 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.16 0.01 -0.14 -0.07 -0.01 0.14 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.14 -0.02 0.13 0.08 0.02 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.03 0.02 0.13 0.17 -0.29 -0.13 -0.17 -0.29 0.13 0.20 0.30 -0.19 0.33 0.02 0.18 -0.33 0.02 -0.13 -0.19 0.30 -0.02 -0.04 -0.07 0.01 0.04 -0.07 0.02 0.02 0.02 -0.02 -0.02 0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.02 0.00 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