Gaussian 09 GINC-KIMIK2121 CBGUSER 000010246 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:13,14,17,9,15,18,11,7,8,10,6,4,5,12,16,2,3,1/CRV:3.3,5.3,6.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s2s6;s5;s3s4;s2;s3s6;s9;s11s13;s12;s1s3;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31556.inp" -scrdir="/scratch/" chk=000010246.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010246 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 18 16 5 8 11 10 12 16 5 7 10 19 9 20 7 8 12 21 22 23 24 25 13 26 27 28 29 14 30 31 15 14 32 33 34 35 17 36 18 18 37 38 1.2311 1.4769 1.4732 1.4705 1.468 1.3984 1.4072 1.5568 1.5267 1.5369 1.098 1.5404 1.101 1.5261 1.5435 1.5172 1.098 1.0968 1.0973 1.0978 1.0987 1.5256 1.0958 1.0964 1.0942 1.0995 1.5279 1.098 1.0968 1.3441 1.5231 1.0956 1.0967 1.0959 1.0974 1.4355 1.0848 1.4899 1.3354 1.0842 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 10 10 12 5 5 5 7 7 10 2 2 2 4 4 9 7 7 7 8 8 12 4 4 4 6 6 22 2 2 2 6 6 24 5 5 5 13 13 26 3 3 3 4 4 28 2 2 2 14 14 30 3 3 6 9 9 9 14 14 32 11 11 11 13 13 34 12 12 17 1 1 3 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 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 18 18 18 8 11 11 12 16 16 7 10 19 10 19 19 4 9 20 9 20 20 8 12 21 12 21 21 6 22 23 22 23 23 6 24 25 24 25 25 13 26 27 26 27 27 4 28 29 28 29 29 14 30 31 30 31 31 6 15 15 14 32 33 32 33 33 13 34 35 34 35 35 17 36 36 3 18 18 18 37 37 17 38 38 111.474 111.8203 110.0664 120.9375 116.9879 121.8238 109.4938 115.5032 107.5521 107.4547 108.8208 107.8573 112.3781 110.5517 108.2053 111.7976 106.6101 107.0075 109.2734 111.3692 108.0594 110.1665 108.3395 109.558 106.8947 110.5667 110.899 110.6005 110.9684 106.9561 112.2371 109.3786 110.3187 109.1035 108.8706 106.7744 111.264 110.9502 110.0086 108.0857 109.3274 107.0887 116.9004 108.8932 105.1604 111.7855 108.1944 105.0414 111.666 110.7041 109.6863 109.3935 108.0483 107.2046 119.3105 120.1768 120.4956 110.074 110.0491 109.698 110.0567 109.7549 107.161 111.1713 109.7416 109.6066 109.7119 109.547 106.9683 120.7793 121.6477 117.5527 125.0603 118.5459 116.3901 120.9719 118.2013 120.823 119.838 118.3572 121.7993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 8 8 8 11 11 11 5 5 5 11 11 11 5 5 5 8 8 8 12 12 12 16 16 16 10 10 16 16 10 10 12 12 7 7 7 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 7 7 7 19 19 19 2 2 2 4 4 4 20 20 20 8 8 8 12 12 12 21 21 21 7 7 7 12 12 12 21 21 21 7 7 8 8 21 21 5 5 5 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 3 3 6 6 9 9 9 32 32 32 33 33 33 12 12 36 36 1 1 3 3 15 15 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 4 9 20 4 9 20 6 24 25 6 24 25 14 30 31 14 30 31 4 28 29 4 28 29 6 15 6 15 1 18 1 18 2 9 20 2 9 20 2 9 20 6 22 23 6 22 23 6 22 23 3 28 29 3 28 29 3 28 29 13 26 27 13 26 27 13 26 27 4 22 23 4 22 23 4 22 23 2 24 25 2 24 25 2 24 25 3 15 3 15 3 15 14 32 33 14 32 33 14 32 33 13 34 35 13 34 35 13 34 35 17 36 17 36 11 34 35 11 34 35 11 34 35 18 37 18 37 17 38 17 38 16 38 16 38 53.0213 178.699 -64.4198 176.7089 -57.6134 59.2677 -54.1542 -175.3935 67.4464 -178.8302 59.9304 -57.2297 57.7694 -64.3787 177.5183 -177.754 60.0979 -58.0051 -14.8567 -142.6994 105.1577 170.7942 42.9514 -69.1915 8.0341 -173.4651 -177.8932 0.6076 -4.3635 174.9208 -178.6589 0.6253 -57.3081 177.6949 61.0772 64.1191 -60.8778 -177.4956 -175.4013 59.6017 -57.016 60.5821 -59.863 -178.3331 -65.5818 173.9731 55.503 177.8813 57.4362 -61.0339 -78.7587 47.668 162.8535 43.76 170.1867 -74.6278 160.9278 -72.6455 42.54 56.0605 -64.3169 177.3704 -177.9356 61.6869 -56.6257 -61.5586 178.0639 59.7513 -61.6718 58.7517 177.2875 60.266 -179.3105 -60.7746 -179.3573 -58.9338 59.602 59.4469 -179.1559 -62.9782 -63.2124 58.1847 174.3624 176.9562 -61.6466 54.5311 -31.3061 150.198 90.113 -88.3829 -150.7962 30.7078 -54.0793 -175.549 66.7882 67.974 -53.4957 -171.1585 -175.7864 62.7439 -54.9189 -55.6114 -177.164 65.6432 67.2868 -54.2658 -171.4586 -176.321 62.1264 -55.0664 -1.0302 -179.3493 177.4526 -0.8665 53.5508 175.1207 -67.7387 175.0159 -63.4142 53.7264 -67.2825 54.2873 171.4279 0.1328 -179.1699 178.5189 -0.7839 177.8423 -1.3173 -1.4907 179.3497 1.1407 -179.7295 -179.5749 -0.445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10342 LenP2D= 34495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.29D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00587 0.00689 0.00804 0.00912 0.01130 0.01253 0.01345 0.01400 0.01646 0.01820 0.01908 0.02169 0.02260 0.02332 0.02474 0.02959 0.03165 0.03647 0.04028 0.04200 0.04267 0.04354 0.04458 0.04595 0.04722 0.04798 0.04911 0.05068 0.05080 0.05222 0.05290 0.05588 0.05693 0.06020 0.06047 0.06408 0.06515 0.06977 0.07281 0.07364 0.07829 0.07923 0.08227 0.08436 0.08661 0.09225 0.09330 0.09871 0.10053 0.10529 0.11198 0.12012 0.13377 0.13972 0.15280 0.15835 0.15861 0.16016 0.17196 0.17612 0.20139 0.20819 0.22731 0.22937 0.23966 0.24446 0.25258 0.25917 0.26747 0.27647 0.27953 0.28427 0.28771 0.29102 0.29567 0.30550 0.31369 0.32635 0.33291 0.33610 0.33741 0.33802 0.33883 0.33911 0.33926 0.33939 0.33975 0.34015 0.34033 0.34045 0.34072 0.34124 0.34165 0.34219 0.34503 0.34563 0.34786 0.35007 0.35139 0.35439 0.35707 0.35916 0.39467 0.44140 0.53648 0.56980 0.84760 RFO step: Lambda=-3.45630886D-07. 1 2 0.00094637 0.00000057 0.00000144 0.00000140 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 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.41131 2.81360 2.79742 2.81024 2.82312 2.61733 2.74565 2.94675 2.91833 2.91656 2.09338 2.92109 2.13258 2.91646 2.93655 2.87395 2.08850 2.09114 2.09066 2.08975 2.12389 2.91811 2.09048 2.09307 2.08240 2.09168 2.90744 2.12327 2.09119 2.63635 2.91772 2.09011 2.09737 2.09139 2.09162 2.69898 2.06589 2.73946 2.62575 2.07139 2.06600 1.95547 1.97416 1.92318 2.15437 1.97864 2.14989 1.91278 2.00776 1.85645 1.90609 1.91826 1.86027 1.92604 1.93833 1.91104 1.96501 1.85101 1.86891 1.90050 1.93847 1.93248 1.93414 1.87703 1.88041 1.85833 1.92804 1.93887 1.91920 1.93947 1.88051 1.95481 1.88978 1.94595 1.91668 1.87838 1.87675 1.95172 1.91299 1.89536 1.89257 1.93451 1.87513 2.00980 1.86305 1.86043 1.96062 1.92167 1.83763 1.95548 1.93009 1.88233 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-0.00002 0.00011 -0.00005 -0.00011 0.00011 0.00004 -0.00015 -0.00026 0.00018 0.00006 0.00001 0.00013 0.00008 0.00020 2.41200 2.81375 2.79761 2.81045 2.82335 2.61752 2.74498 2.94663 2.91823 2.91664 2.09345 2.92104 2.13268 2.91657 2.93646 2.87375 2.08856 2.09112 2.09061 2.08973 2.12395 2.91811 2.09051 2.09307 2.08241 2.09157 2.90739 2.12337 2.09118 2.63636 2.91774 2.09012 2.09735 2.09140 2.09161 2.69899 2.06594 2.73935 2.62569 2.07135 2.06602 1.95531 1.97410 1.92309 2.15446 1.97876 2.14969 1.91281 2.00731 1.85659 1.90644 1.91829 1.86017 1.92573 1.93830 1.91109 1.96506 1.85111 1.86908 1.90052 1.93827 1.93268 1.93446 1.87682 1.88028 1.85836 1.92792 1.93895 1.91913 1.93940 1.88066 1.95490 1.88971 1.94586 1.91680 1.87823 1.87685 1.95179 1.91284 1.89534 1.89262 1.93452 1.87517 2.00980 1.86291 1.86035 1.96044 1.92187 1.83786 1.95539 1.93000 1.88228 1.89783 1.92586 1.87072 2.07328 2.09184 2.11783 1.90811 1.92543 1.91777 1.93340 1.91021 1.86860 1.92083 1.90691 1.90513 1.93607 1.91395 1.88028 2.09158 2.07579 2.11582 2.07849 2.19741 2.00728 2.10297 2.08730 2.09291 2.12277 2.02552 2.13485 0.96519 -3.12643 -1.06591 -3.13170 -0.94013 1.12038 -0.96950 -3.08559 1.13638 3.09958 0.98349 -1.07773 0.97580 -1.14438 3.09851 -3.10381 1.05919 -0.98110 -0.12255 -2.31136 2.01433 3.04354 0.85473 -1.10277 0.05593 -3.10892 -3.11252 0.00581 -0.00818 3.12982 -3.12536 0.01265 -1.04054 3.06631 1.02762 1.11488 -1.06145 -3.10015 -3.11356 0.99329 -1.04540 1.08732 -0.99588 -3.08195 -1.12635 3.07364 0.98757 3.12177 1.03857 -1.04750 -1.49417 0.64319 2.68547 0.66463 2.80200 -1.43891 2.73629 -1.40953 0.63274 0.94513 -1.15423 3.08530 3.11456 1.01520 -1.02846 -1.14066 3.04316 0.99951 -1.06699 1.02193 3.10256 1.06782 -3.12645 -1.04581 -3.12710 -1.03818 1.04246 1.02630 3.12670 -1.11837 -1.11081 0.98959 3.02770 3.12133 -1.06146 0.97666 -0.54114 2.62408 1.57386 -1.54412 -2.66040 0.50482 -0.97041 -3.10064 1.12629 1.14073 -0.98950 -3.04575 -3.08809 1.06487 -0.99139 -0.98865 -3.11846 1.11267 1.14993 -0.97989 -3.03194 -3.08615 1.06722 -0.98483 -0.01755 3.12626 3.10018 -0.03920 0.97866 3.09108 -1.11733 3.10409 -1.06667 1.00810 -1.12267 0.98975 3.06452 0.01009 -3.13519 -3.13377 0.00413 3.11764 -0.01440 -0.02008 3.13107 0.00949 3.14093 -3.12840 0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000422 0.000031 0.005669 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.577308e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 18 16 5 8 11 10 12 16 5 7 10 19 9 20 7 8 12 21 22 23 24 25 13 26 27 28 29 14 30 31 15 14 32 33 34 35 17 36 18 18 37 38 1.276 1.4889 1.4803 1.4871 1.4939 1.385 1.4529 1.5594 1.5443 1.5434 1.1078 1.5458 1.1285 1.5433 1.554 1.5208 1.1052 1.1066 1.1063 1.1058 1.1239 1.5442 1.1062 1.1076 1.102 1.1069 1.5385 1.1236 1.1066 1.3951 1.544 1.106 1.1099 1.1067 1.1068 1.4282 1.0932 1.4497 1.3895 1.0961 1.0933 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 5 5 8 10 10 12 5 5 5 7 7 10 2 2 2 4 4 9 7 7 7 8 8 12 4 4 4 6 6 22 2 2 2 6 6 24 5 5 5 13 13 26 3 3 3 4 4 28 2 2 2 14 14 30 3 3 6 9 9 9 14 14 32 11 11 11 13 13 34 12 12 17 1 1 3 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 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 18 18 18 8 11 11 12 16 16 7 10 19 10 19 19 4 9 20 9 20 20 8 12 21 12 21 21 6 22 23 22 23 23 6 24 25 24 25 25 13 26 27 26 27 27 4 28 29 28 29 29 14 30 31 30 31 31 6 15 15 14 32 33 32 33 33 13 34 35 34 35 35 17 36 36 3 18 18 18 37 37 17 38 38 112.0401 113.1108 110.1899 123.4363 113.368 123.1795 109.5941 115.0364 106.367 109.2112 109.9081 106.5855 110.3538 111.0583 109.4946 112.5869 106.0549 107.0808 108.8904 111.066 110.7231 110.818 107.5458 107.7393 106.4745 110.4688 111.0891 109.9621 111.1232 107.7455 112.0022 108.2763 111.4948 109.8177 107.6235 107.5296 111.8251 109.6064 108.5961 108.4361 110.8394 107.437 115.1528 106.7451 106.5949 112.3355 110.1035 105.2886 112.0408 110.5861 107.8495 108.738 110.3305 107.1836 118.7961 119.8593 121.3304 109.324 110.326 109.8783 110.7743 109.4479 107.0611 110.0614 109.2602 109.155 110.9271 109.6606 107.727 119.827 118.9493 121.2235 119.0902 125.9247 114.9849 120.5044 119.597 119.8983 121.6309 116.0779 122.2887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 8 8 8 11 11 11 5 5 5 11 11 11 5 5 5 8 8 8 12 12 12 16 16 16 10 10 16 16 10 10 12 12 7 7 7 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 7 7 7 19 19 19 2 2 2 4 4 4 20 20 20 8 8 8 12 12 12 21 21 21 7 7 7 12 12 12 21 21 21 7 7 8 8 21 21 5 5 5 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 3 3 6 6 9 9 9 32 32 32 33 33 33 12 12 36 36 1 1 3 3 15 15 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 4 9 20 4 9 20 6 24 25 6 24 25 14 30 31 14 30 31 4 28 29 4 28 29 6 15 6 15 1 18 1 18 2 9 20 2 9 20 2 9 20 6 22 23 6 22 23 6 22 23 3 28 29 3 28 29 3 28 29 13 26 27 13 26 27 13 26 27 4 22 23 4 22 23 4 22 23 2 24 25 2 24 25 2 24 25 3 15 3 15 3 15 14 32 33 14 32 33 14 32 33 13 34 35 13 34 35 13 34 35 17 36 17 36 11 34 35 11 34 35 11 34 35 18 37 18 37 17 38 17 38 16 38 16 55.2731 -179.1484 -61.1019 -179.4448 -53.8663 64.1801 -55.5366 -176.7705 65.1323 177.5898 56.3558 -61.7413 55.8951 -65.5897 177.5064 -177.8313 60.6839 -56.22 -7.1122 -132.5422 115.3106 174.3124 48.8824 -63.2649 3.222 -178.1253 -178.3405 0.3122 -0.4861 179.326 -179.0657 0.7463 -59.5852 175.7059 58.9142 63.9029 -60.806 -177.5977 -178.3525 56.9386 -59.8531 62.2873 -57.0791 -176.5929 -64.5637 176.07 56.5561 178.841 59.4746 -60.0392 -85.5197 36.9622 153.9591 38.1715 160.6534 -82.3497 156.8589 -80.6592 36.3376 54.161 -66.123 176.7815 178.4827 58.1987 -58.8968 -65.3382 174.3777 57.2823 -61.1539 58.5418 177.7482 61.1454 -179.1589 -59.9526 -179.1966 -59.5009 59.7054 58.8197 179.1604 -64.0699 -63.6293 56.7114 173.4812 178.8486 -60.8107 55.959 -30.9612 150.4067 90.2127 -88.4194 -152.3836 28.9843 -55.6034 -177.6573 64.527 65.3622 -56.6917 -174.5074 -176.9359 61.0102 -56.8056 -56.6295 -178.6617 63.7697 65.9116 -56.1206 -173.6892 -176.8056 61.1622 -56.4064 -0.9974 179.1384 177.6203 -2.2438 56.0655 177.104 -64.0282 177.8496 -61.1119 57.7558 -64.3284 56.71 175.5778 0.5808 -179.6267 -179.5582 0.2343 178.6362 -0.8096 -1.161 179.3932 0.5432 179.9544 -179.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:13,14,17,9,15,18,11,7,8,10,6,4,5,12,16,2,3,1/CRV:3.3,5.3,6.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s2s6;s5;s3s4;s2;s3s6;s9;s11s13;s12;s1s3;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041475 0.000000 2.342202 3.209322 0.000000 4.315133 2.521030 2.560992 0.000000 5.036000 1.476870 3.349034 1.556833 0.000000 4.858855 2.504765 2.516892 2.452388 2.894793 0.000000 5.008951 2.953393 2.855045 1.526711 2.518114 1.526143 0.000000 5.521052 1.473192 3.326779 2.895493 2.438116 1.543526 2.503331 0.000000 5.099360 2.480140 4.059610 2.564646 1.540364 4.318681 3.897542 3.801481 0.000000 2.798077 3.141402 1.468010 1.536896 2.616521 2.902185 2.469921 3.592876 3.134613 0.000000 6.200840 1.470537 4.584653 3.834662 2.440927 3.802431 4.289387 2.412341 2.899976 4.513615 0.000000 3.599109 3.003867 1.398392 2.906331 3.516133 1.517220 2.513660 2.509809 4.614877 2.494255 4.346021 0.000000 6.279868 2.925976 5.262690 3.918753 2.530739 5.237876 5.047552 4.304261 1.525588 4.556938 2.516984 5.634592 0.000000 6.288158 2.481095 5.155538 4.378214 2.914485 4.985774 5.245246 3.782807 2.498495 4.871701 1.527859 5.291785 1.523133 0.000000 4.046289 3.972000 2.377376 4.249747 4.748209 2.485665 3.716242 3.287393 5.808827 3.720861 5.120770 1.344147 6.696710 6.126594 0.000000 1.231092 4.323219 1.407154 3.833360 4.545441 3.828020 4.236401 4.555746 4.945994 2.451529 5.554333 2.451696 6.090797 5.915943 2.816288 0.000000 3.540811 4.935879 2.781878 5.157882 5.691497 3.816662 4.887812 4.534595 6.500503 4.245718 6.020508 2.417089 7.401326 6.802247 1.435530 2.446066 0.000000 2.342751 5.086034 2.462461 5.021993 5.630087 4.327135 5.106185 5.040413 6.168418 3.801858 6.209228 2.810635 7.161554 6.721189 2.411903 1.489924 1.335443 0.000000 4.864182 3.437221 3.439837 1.097962 2.158758 3.413007 2.148937 3.871160 2.770827 2.145339 4.592897 3.916119 4.169962 4.951454 5.254962 4.589332 6.116280 5.879943 0.000000 6.086749 2.099879 4.289297 2.148491 1.101040 3.281765 2.717556 2.702879 2.139430 3.518431 2.665173 4.253294 2.745834 3.255586 5.461184 5.561951 6.544688 6.604082 2.420401 0.000000 5.671371 3.430718 3.370708 3.407455 3.880057 1.098036 2.138638 2.157478 5.357396 3.877566 4.566272 2.150124 6.205678 5.881296 2.634461 4.568390 4.053085 4.814156 4.250686 4.077381 0.000000 6.076479 3.292236 3.925239 2.170322 2.758152 2.170247 1.096797 2.736567 4.180446 3.439429 4.394004 3.467997 5.154240 5.422215 4.579441 5.318614 5.847885 6.159656 2.474170 2.498012 2.472089 0.000000 4.976666 3.974645 3.020555 2.174875 3.486320 2.175245 1.097289 3.471572 4.725744 2.675487 5.356123 2.782365 5.996622 6.263619 3.855532 4.254901 4.912708 5.089550 2.502516 3.715671 2.482173 1.763232 0.000000 5.791245 2.109207 3.717382 3.881564 3.384399 2.167211 3.454201 1.097813 4.585460 4.317713 2.651783 2.726097 4.902009 4.060752 3.054930 4.740813 4.231082 4.919481 4.906825 3.709448 2.488045 3.738644 4.309367 0.000000 6.526951 2.121709 4.293839 3.330815 2.757178 2.164887 2.750999 1.098738 4.167212 4.354209 2.644815 3.452866 4.506063 4.086358 4.205618 5.586837 5.530096 6.096966 4.117260 2.561147 2.438638 2.527305 3.743136 1.763138 0.000000 4.248556 2.781803 3.631060 2.834594 2.186413 4.507420 4.243382 4.136907 1.095752 2.821625 3.325011 4.432581 2.136818 2.778315 5.544580 4.252547 6.009707 5.500361 3.159663 3.064447 5.598232 4.763445 4.956068 4.784053 4.736404 0.000000 5.515363 3.426960 4.627981 2.780370 2.174957 4.925293 4.178165 4.604468 1.096369 3.434737 3.886626 5.287436 2.153276 3.447202 6.556915 5.505366 7.250564 6.841522 2.535499 2.466511 5.929302 4.360371 4.870946 5.493756 4.849389 1.763160 0.000000 2.541210 3.390469 2.095880 2.192648 2.813062 3.813955 3.440131 4.204694 2.754824 1.094241 4.564384 3.308170 4.150631 4.572503 4.433765 2.607649 4.738616 4.059936 2.586139 3.806885 4.849229 4.313789 3.731862 4.870953 4.992453 2.132840 3.029055 0.000000 2.882171 4.180488 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6.841743 3.431406 8.449525 7.672517 2.188104 3.470049 1.096134 2.156516 7.226976 7.615556 4.757629 6.813691 5.886549 4.934172 6.356313 7.153704 8.439690 5.773518 5.760534 7.656863 6.422022 9.153769 9.149296 8.474728 7.151076 2.536384 0.000000 2.679452 6.084303 3.428802 5.964565 6.623553 5.439975 6.154957 6.135998 7.051078 4.625226 7.102717 3.920271 8.004703 7.485146 3.453239 2.165684 2.179195 1.093278 6.741762 7.645790 5.901950 7.232634 6.075563 5.980332 7.221433 6.270535 7.710945 4.674266 4.780946 8.083431 6.926355 8.467996 8.890146 8.386579 6.746832 4.367911 2.520018 0.000000 0.7141095 0.3231269 0.2998919 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10321 LenP2D= 34382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 217 217 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.911238546994 -767.026310789645 -0.115072242651 -767.106459044234 -0.080148254589 -764.633403429206 2.473055615028 -766.997991529333 -2.364588100127 -767.247677560786 -0.249686031453 -767.281655492660 -0.033977931873 -767.290025882111 -0.008370389451 -767.290755287949 -0.000729405838 -767.290766622036 -0.000011334087 -767.290771219363 -0.000004597327 -767.290598742107 0.000172477256 -767.290600534772 -0.000001792665 -767.290600241818 0.000000292954 -767.290600624810 -0.000000382992 -767.290600641469 -0.000000016659 -767.290600643949 -0.000000002480 -767.290600644264 -0.000000000315 -767.290600644288 -0.000000000025 -767.290600644252 0.000000000036 -767.290600644 20 7.643837543677e+02 -4.610370092670e+03 1.666182138973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31720792e+00 1.80612943e+00 -3.16384966e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014691132 -0.059552596 -0.025455176 0.010434385 -0.000801310 0.001517373 -0.008463330 0.019320285 0.001720318 0.002187022 0.003576480 0.009320013 0.006311189 -0.014818835 -0.001890610 -0.002103143 -0.001038645 -0.001018710 -0.001472101 0.001541209 -0.004069993 0.005880041 -0.003501543 0.003461110 -0.000370108 0.001000686 -0.000821709 -0.003494177 -0.011865305 -0.010742203 0.003217810 -0.009863782 0.008477865 -0.023114795 -0.006687863 -0.020439667 -0.002007282 -0.002545451 -0.000209347 -0.001740215 -0.000569376 0.003258782 0.030988609 0.012165497 0.026278377 0.037270461 0.035584383 0.037397486 -0.000478889 0.041491937 0.009211901 -0.017488011 -0.028528312 -0.018163978 -0.002489218 -0.005710012 -0.002888264 -0.010870607 0.008746706 -0.009246018 0.004175340 0.003465566 0.004516398 -0.004659980 0.004778974 -0.001110140 0.004735821 -0.000271554 -0.004253203 0.001066144 -0.000289364 0.005749587 -0.008431734 0.011270189 -0.006929343 0.006837186 -0.002129956 0.002033700 -0.000110575 -0.001079086 -0.007938913 -0.000619403 -0.004363404 0.004463382 0.000923726 -0.003111442 -0.007393635 -0.010903645 0.009658915 -0.005765052 0.004911148 0.004546516 0.003609661 -0.003613980 -0.006130575 0.000571532 -0.006392243 0.004407249 -0.003224693 -0.005074895 0.002390277 0.005329986 0.005155339 -0.002664741 0.002495864 -0.003316338 0.006601648 -0.001994966 0.006471157 0.003702745 0.004988270 0.001340422 -0.008726109 -0.000845985 0.059552596 0.012465551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.308596972239 -767.308615051559 -0.000018079319 -767.308613898944 0.000001152614 -767.308615213285 -0.000001314341 -767.308615231575 -0.000000018290 -767.308615234728 -0.000000003153 -767.308615235080 -0.000000000352 -767.308615235141 -0.000000000061 -767.308615235137 0.000000000004 -767.308615235 9 7.634054699707e+02 -4.586441028086e+03 1.654831205191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.709138 -14.049804 -13.993025 -9.979860 -9.956312 -9.931662 -9.930608 -9.928751 -9.924265 -9.920081 -9.916194 -9.914382 -9.907539 -9.899711 -9.896372 -9.894643 -9.893525 -9.892712 -0.929439 -0.871463 -0.850224 -0.754998 -0.748706 -0.726078 -0.706112 -0.671814 -0.655189 -0.631799 -0.580659 -0.576315 -0.568599 -0.559064 -0.547750 -0.499635 -0.478200 -0.461545 -0.452672 -0.442289 -0.427380 -0.417823 -0.412677 -0.408558 -0.399481 -0.389257 -0.384670 -0.374642 -0.369328 -0.359530 -0.350965 -0.345766 -0.336991 -0.335481 -0.324501 -0.317963 -0.316463 -0.306085 -0.293163 -0.288146 -0.282802 -0.278914 -0.270629 -0.260823 -0.248112 -0.186537 -0.177237 -0.169920 -0.059081 -0.015741 0.065617 0.079858 0.080578 0.083709 0.086698 0.093135 0.101077 0.106457 0.114711 0.115671 0.126564 0.127275 0.131655 0.136450 0.139115 0.143111 0.148188 0.154868 0.157829 0.158558 0.169039 0.174897 0.181596 0.184949 0.192929 0.193368 0.201545 0.207360 0.210517 0.213612 0.218081 0.222532 0.223635 0.234046 0.242237 0.246604 0.253791 0.257198 0.267290 0.271420 0.281310 0.284935 0.294285 0.303046 0.313006 0.319018 0.333858 0.336832 0.347724 0.352938 0.356584 0.360120 0.363554 0.372820 0.378090 0.380815 0.383252 0.396885 0.401785 0.416681 0.430297 0.430661 0.437806 0.455549 0.458628 0.461650 0.471394 0.472146 0.479626 0.490287 0.495754 0.509526 0.513563 0.530322 0.539241 0.553692 0.563458 0.574223 0.582637 0.605025 0.613509 0.629185 0.645749 0.671972 0.694559 0.735268 0.747035 0.781620 0.791688 0.801158 0.817854 0.834247 0.848446 0.858164 0.893587 0.914238 0.926886 0.935019 0.939492 0.954780 0.959076 0.968805 0.985419 0.995102 1.009657 1.020418 1.041592 1.047343 1.062097 1.072232 1.087616 1.096779 1.110244 1.123095 1.141923 1.154559 1.158636 1.174198 1.183347 1.204788 1.218917 1.241795 1.254257 1.277616 1.300819 1.374573 1.395862 1.412948 1.441031 1.467675 1.539617 1.583746 1.626906 1.739073 22.353453 22.471854 22.500636 22.546015 22.554449 22.590694 22.600601 22.623273 22.654233 22.660957 22.675720 22.684071 22.692050 22.698654 22.757228 31.538942 31.573042 41.599826 29.117746 22.044786 22.048309 15.956906 15.955509 15.958825 15.957170 15.957361 15.956462 15.958094 15.957126 15.955814 15.956532 15.954104 15.954337 15.958166 15.956681 15.957497 2.252458 2.060597 1.784807 1.433727 1.522294 1.507675 1.523245 1.538069 1.660776 1.507860 1.490672 1.472760 1.502929 1.430585 1.589120 1.259866 1.397912 1.216783 1.179251 1.199651 1.146028 1.185873 1.126529 1.166846 1.094165 1.246914 1.203207 1.219784 1.245284 1.599709 1.391189 1.293110 1.276689 1.281619 1.331662 1.858706 1.283991 1.274662 1.273849 1.420937 1.205027 1.422541 1.409731 1.530207 1.362244 2.368902 1.691243 1.699624 1.650113 1.779790 1.270840 1.306196 1.460520 1.583401 1.221618 1.205207 1.340555 1.206298 1.173169 1.304200 1.142905 1.207188 1.233094 1.353967 1.262334 1.339557 1.514031 1.580712 1.432881 1.527896 1.270819 1.403705 1.311190 1.418686 1.609849 1.436535 1.333499 1.619677 1.387094 1.416437 1.488080 1.418249 1.330841 1.425469 1.453581 1.499173 1.675841 1.440195 1.389698 1.408829 1.465536 1.675165 1.463208 1.447752 1.728968 1.714893 1.898681 1.645750 1.600292 1.815405 1.949477 2.094555 1.901026 1.978521 1.724796 1.841071 2.044257 1.728142 1.930547 2.094396 1.906724 2.112043 2.299941 1.955955 2.039324 2.528989 2.270610 2.506337 2.231707 1.929242 2.064930 2.002674 2.215367 2.002601 2.053783 2.219357 1.885839 2.492690 2.713476 2.270383 2.220369 2.907362 1.809351 1.808916 2.280357 2.052262 2.181249 2.238736 2.136992 2.544484 2.214869 2.507829 2.839553 2.651736 2.817823 2.945709 2.819937 2.862597 2.856417 2.836130 2.934188 2.823610 2.996907 2.966592 2.919091 2.969050 2.968090 2.873557 2.983819 2.653573 2.878169 3.024973 2.729061 2.773063 2.651108 2.681905 2.737637 2.743808 2.746037 2.751762 2.819891 2.802947 2.727890 2.718930 3.037567 3.056585 2.771090 2.880413 2.923552 3.026277 3.147620 4.176971 4.127140 5.225248 57.406409 57.413128 57.411348 57.404378 57.414915 57.399303 57.405433 57.408304 57.403239 57.395933 57.379707 57.378946 57.394803 57.378591 57.388080 80.071420 80.072531 105.842835 7.634054699707D+02 PT2681.900S 2017-04-17T03:59:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.256513 -0.095002 -0.185127 -0.122472 -0.001127 -0.263777 -0.571726 -0.421174 -0.476944 -0.448430 -0.389666 0.534910 -0.437944 -0.404038 -0.480337 0.070339 -0.142614 -0.361938 0.218620 0.193453 0.239425 0.235877 0.239352 0.236824 0.191390 0.229775 0.199421 0.268718 0.243850 0.178766 0.220795 0.223688 0.195695 0.197145 0.217866 0.240749 0.230173 0.251997 0.00000 -9.93166 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.13250 0.85921 0.96923 0.86647 1.21737 1.03063 1.13207 0.43436 0.24698 0.40444 1.15940 0.83081 0.82689 0.80049 1.04774 1.01295 0.94925 0.21457 0.18597 0.07966 1.15928 0.83087 0.83046 0.74238 1.02138 0.98499 1.05047 0.24952 0.03367 0.31232 1.17429 0.81403 0.71710 0.61731 0.86246 0.86555 0.89989 -0.00225 0.01043 0.15073 1.17439 0.81404 0.72780 0.58455 0.88274 0.88704 0.80884 0.07071 0.08096 -0.00882 1.17427 0.81401 0.71908 0.63253 0.86621 0.90725 0.87000 0.05352 0.17352 0.04724 1.17426 0.81416 0.71783 0.67093 0.91635 0.87688 0.87526 0.26337 0.11174 0.13097 1.17435 0.81411 0.73097 0.64496 0.87556 0.82225 0.92728 0.10575 0.11658 0.19163 1.17427 0.81417 0.72194 0.63836 0.88902 0.87449 0.90446 0.13890 0.12922 0.16730 1.17429 0.81416 0.73127 0.66220 0.84773 0.91423 0.88058 0.11369 0.13777 0.14152 1.17434 0.81418 0.73217 0.62767 0.84990 0.90389 0.87275 0.13142 0.11984 0.13992 1.17442 0.81397 0.76618 0.32772 0.89540 0.81958 0.83630 -0.01366 -0.15683 0.05263 1.17429 0.81424 0.72191 0.63145 0.87994 0.91564 0.86085 0.14129 0.21129 0.06881 1.17428 0.81423 0.72322 0.62782 0.91045 0.87057 0.88221 0.15323 0.10870 0.13174 1.17426 0.81417 0.73993 0.54721 0.87584 0.92840 0.85318 0.09746 0.21495 0.19891 1.17451 0.81403 0.78870 0.23922 0.83544 0.84049 0.82458 0.13956 0.07120 0.14534 1.17444 0.81411 0.75974 0.50124 0.86447 0.92247 0.80913 0.14372 -0.03994 0.20014 1.17434 0.81413 0.74875 0.55243 0.87304 0.92349 0.83146 0.19660 0.02698 0.20416 0.51546 0.27201 0.51184 0.30366 0.51541 0.24947 0.51359 0.26107 0.51398 0.24753 0.51623 0.25409 0.51027 0.30462 0.51400 0.26800 0.51387 0.29213 0.51009 0.22741 0.51162 0.23736 0.51058 0.31986 0.51662 0.26913 0.51513 0.26553 0.51327 0.29682 0.51371 0.29140 0.51184 0.27577 0.51528 0.25001 0.51541 0.25661 0.51065 0.24784 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.293271 -0.107734 -0.215337 -0.109557 -0.022251 -0.257641 -0.551757 -0.403437 -0.452131 -0.417435 -0.366081 0.484298 -0.419726 -0.396468 -0.444311 0.126921 -0.149518 -0.345372 0.212535 0.184505 0.235120 0.225335 0.238484 0.229686 0.185104 0.218006 0.194001 0.262492 0.251014 0.169561 0.214245 0.219338 0.189903 0.194893 0.212385 0.234714 0.227977 0.241509 0.00000 -1.32895727e+00 1.84696789e+00 -2.12271698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3779 4.6945 -0.5395 5.8086 -106.3866 -113.8407 -102.6828 10.5717 4.0058 0.2142 1.2501 -6.2040 4.9539 10.5717 4.0058 0.2142 23.8255 38.9717 -5.6203 -17.0534 16.8943 26.2938 11.7226 -1.8514 6.9526 -1.0600 -3493.1002 -1300.7052 -933.3955 4.4049 92.1948 74.2035 -19.8413 -2.9862 2.4038 -846.9475 -707.7565 -354.2267 -8.2318 24.7978 -9.2638 0 -767.3086152 5.01E-9 7.684E-5 0.9294086,-4.6125411,3.6831325,7.8597825,2.9781771,0.1592352 C01 [X(C15H20N2O1)] -1.3289573 1.8469679 -0.2122717 @ 0.000000060 -0.000396499 -0.000152478 0.000050132 -0.000041140 0.000007516 0.000134169 -0.000127865 0.000036707 -0.000001723 0.000086459 0.000025381 -0.000001012 -0.000043538 -0.000042491 0.000011684 -0.000021786 0.000037278 -0.000011678 0.000001852 -0.000014045 0.000017490 0.000028586 0.000028114 -0.000004481 -0.000002360 -0.000010156 -0.000066665 -0.000047580 -0.000082044 -0.000035842 -0.000038126 0.000065752 -0.000045716 0.000074718 -0.000017657 0.000004255 0.000000478 -0.000021642 0.000007075 -0.000029889 0.000006731 0.000059672 -0.000069373 0.000052000 -0.000074930 0.000596868 0.000109640 -0.000002906 0.000013521 0.000008828 0.000012377 -0.000017805 -0.000028497 0.000005818 0.000015506 -0.000021785 -0.000008629 0.000026058 -0.000005119 -0.000003707 0.000023702 0.000049139 -0.000008378 0.000021098 0.000036595 -0.000011075 0.000029838 0.000025441 -0.000009743 -0.000024146 0.000021195 -0.000006262 0.000003220 0.000011651 0.000021704 0.000007377 -0.000021805 0.000003704 0.000015431 -0.000014043 -0.000001664 0.000017149 -0.000004321 -0.000005797 0.000039046 0.000001576 -0.000010817 -0.000010218 0.000004766 0.000002752 -0.000020382 0.000000783 0.000007542 -0.000014856 -0.000029831 0.000007701 -0.000007823 0.000001398 0.000005438 -0.000030334 -0.000006301 0.000003945 -0.000024442 -0.000024875 -0.000018771 0.000008709 0.000006046 -0.000011388 -0.000007944 -0.000005446 -0.000014334 -0.000033510 -0.000034000 224.17329999999987 AuxInfo=1/0/N:13,14,17,9,15,18,11,7,8,10,6,4,5,12,16,2,3,1/CRV:3.3,5.3,6.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s2s6;s5;s3s4;s2;s3s6;s9;s11s13;s12;s1s3;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000010246 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:13,14,17,9,15,18,11,7,8,10,6,4,5,12,16,2,3,1/CRV:3.3,5.3,6.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s2s6;s5;s3s4;s2;s3s6;s9;s11s13;s12;s1s3;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2904.inp" -scrdir="/scratch/" chk=000010246-Freq.chk nprocshared=8 mem=21GB #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 000010246 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000620 0.000134 0.037792 0.008304 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.603505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.8957351724 220 512 220 66 66 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 38 38 38 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 0 224.17329999999987 AuxInfo=1/0/N:13,14,17,9,15,18,11,7,8,10,6,4,5,12,16,2,3,1/CRV:3.3,5.3,6.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s2s6;s5;s3s4;s2;s3s6;s9;s11s13;s12;s1s3;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025416 0.000000 2.354137 3.226542 0.000000 4.215360 2.502686 2.563952 0.000000 5.002942 1.488895 3.403228 1.559351 0.000000 4.853776 2.515905 2.502099 2.473571 2.932729 0.000000 4.945097 2.956949 2.841117 1.544311 2.536065 1.543327 0.000000 5.528552 1.480329 3.332431 2.902753 2.462184 1.553954 2.519831 0.000000 5.104017 2.502031 4.165709 2.583136 1.545774 4.371851 3.927949 3.831592 0.000000 2.678174 3.105085 1.493930 1.543379 2.617359 2.942926 2.517036 3.599493 3.149637 0.000000 6.170716 1.487116 4.595014 3.852977 2.483242 3.831033 4.334960 2.433610 2.920844 4.476887 0.000000 3.631547 3.031301 1.385029 2.927301 3.574658 1.520827 2.526280 2.531307 4.704288 2.535816 4.364705 0.000000 6.293709 2.949807 5.355888 3.955503 2.559063 5.287759 5.094142 4.327992 1.544199 4.565643 2.526016 5.711111 0.000000 6.250312 2.509158 5.185152 4.393122 2.955611 5.023742 5.290111 3.815327 2.519203 4.821147 1.538549 5.325651 1.543990 0.000000 4.148268 4.048192 2.405956 4.321820 4.856691 2.542768 3.784753 3.356492 5.946092 3.802539 5.169019 1.395097 6.813038 6.190707 0.000000 1.276012 4.384396 1.452933 3.856300 4.628715 3.870288 4.263175 4.617604 5.074778 2.462661 5.593454 2.496377 6.209384 5.961236 2.874760 0.000000 3.671395 4.994727 2.795383 5.193998 5.775936 3.850657 4.924430 4.588845 6.622999 4.286305 6.046777 2.443002 7.504745 6.842530 1.428237 2.478903 0.000000 2.429062 5.123885 2.447818 5.010033 5.680147 4.347610 5.107073 5.085491 6.257986 3.778216 6.220387 2.827502 7.241969 6.736886 2.446473 1.449662 1.389487 0.000000 4.712315 3.428355 3.437872 1.107770 2.152268 3.453013 2.185660 3.898037 2.754782 2.141315 4.627719 3.942586 4.197277 4.968925 5.332899 4.588923 6.149361 5.849588 0.000000 6.061912 2.147510 4.340633 2.162975 1.128512 3.307885 2.715226 2.732201 2.165112 3.540554 2.780945 4.305494 2.817303 3.376117 5.566157 5.652105 6.631236 6.662689 2.432321 0.000000 5.677716 3.442136 3.349574 3.457009 3.928900 1.105185 2.193262 2.161410 5.417399 3.943112 4.592318 2.135084 6.256709 5.918677 2.646755 4.599521 4.055688 4.822064 4.330940 4.113214 0.000000 6.016710 3.287872 3.920071 2.191945 2.756925 2.184599 1.106583 2.743024 4.184629 3.487552 4.445078 3.483907 5.181096 5.470715 4.650034 5.355363 5.891316 6.171934 2.528213 2.460645 2.530847 0.000000 4.900959 3.986290 2.999676 2.199630 3.511249 2.199192 1.106327 3.498220 4.765291 2.745007 5.406115 2.793902 6.053287 6.311125 3.919317 4.264876 4.942130 5.076802 2.541071 3.716449 2.549624 1.787389 0.000000 5.824719 2.107369 3.722465 3.889714 3.404886 2.191544 3.485718 1.105846 4.607710 4.317883 2.627561 2.752723 4.902113 4.056063 3.121974 4.803042 4.290245 4.978041 4.933555 3.742991 2.498059 3.764014 4.354083 0.000000 6.541820 2.161901 4.313090 3.354044 2.791264 2.176121 2.764494 1.123914 4.203013 4.383719 2.728652 3.481637 4.547075 4.170783 4.279396 5.664166 5.594988 6.156863 4.162534 2.583338 2.440377 2.518322 3.763444 1.798550 0.000000 4.242628 2.802946 3.729992 2.811990 2.181919 4.552491 4.252696 4.170565 1.106236 2.785900 3.335547 4.515813 2.165356 2.780864 5.678628 4.370231 6.131942 5.584094 3.087357 3.089114 5.649814 4.754963 4.969856 4.815015 4.781580 0.000000 5.522188 3.445212 4.741900 2.802303 2.169832 4.968781 4.193540 4.624585 1.107606 3.476953 3.921260 5.375493 2.197331 3.493544 6.695882 5.644376 7.378727 6.937006 2.513983 2.452846 5.982892 4.341270 4.896058 5.512329 4.863006 1.784622 0.000000 2.436704 3.235203 2.096369 2.211107 2.758426 3.782982 3.474631 4.102300 2.734487 1.101961 4.382999 3.275236 4.084381 4.380728 4.424676 2.596632 4.700381 3.980020 2.646841 3.802281 4.842113 4.349888 3.820630 4.733327 4.932681 2.038006 3.115344 0.000000 2.644704 4.175095 2.097982 2.186673 3.520104 3.643853 2.952636 4.549124 3.948411 1.106871 5.557161 3.182908 5.446062 5.853915 4.345722 2.706623 4.690430 4.047690 2.333978 4.307410 4.505579 3.902859 2.770939 5.292072 5.255865 3.571469 4.018056 1.755766 0.000000 7.110127 2.156153 5.378320 4.228131 2.806277 4.168124 4.526465 2.707869 3.360290 5.151271 1.123587 5.015344 2.806512 2.177209 5.851064 6.508564 6.876103 7.150748 4.874936 2.632252 4.783594 4.355821 5.632099 3.006444 2.517355 4.045819 4.175534 5.175574 6.177707 0.000000 6.409719 2.108306 4.838281 4.610314 3.417393 4.064249 4.902997 2.622039 3.915568 5.040033 1.106613 4.433089 3.492979 2.185130 4.950492 5.707356 5.763079 6.084900 5.502387 3.775777 4.683224 5.085453 5.932561 2.328162 3.023136 4.143490 4.961923 4.965881 6.142447 1.794913 0.000000 6.629967 3.957289 6.049816 4.765441 3.517724 6.281689 6.035476 5.381604 2.189615 5.188277 3.495211 6.567846 1.106037 2.195137 7.653324 6.730486 8.211759 7.806133 4.879167 3.821531 7.285825 6.171067 6.931953 5.911538 5.648921 2.484351 2.549555 4.522170 5.981925 3.817505 4.348688 0.000000 7.193002 3.351052 6.035143 4.291658 2.844569 5.554243 5.252060 4.519439 2.186756 5.199124 2.798804 6.235520 1.109882 2.181021 7.368948 7.036223 8.208104 8.061263 4.418057 2.642644 6.425294 5.101196 6.245493 5.160523 4.460137 3.087210 2.517931 4.885446 6.040760 2.616114 3.817597 1.781987 0.000000 7.278686 3.454127 6.241815 5.449402 3.960988 5.940074 6.269893 4.601618 3.493518 5.926701 2.171470 6.298119 2.197589 1.106717 7.067884 6.982556 7.715789 7.671795 5.992191 4.199521 6.754883 6.351388 7.320778 4.703008 4.815946 3.799584 4.358108 5.472942 6.960135 2.472350 2.521473 2.557617 2.511355 0.000000 5.588660 2.787450 4.848072 4.556933 3.348422 5.172605 5.547803 4.129162 2.787775 4.618091 2.170201 5.150212 2.181498 1.106838 5.912042 5.380173 6.347325 6.106955 5.199034 4.046158 6.117904 5.929965 6.484659 4.245082 4.729466 2.591516 3.811859 4.015387 5.640918 3.091373 2.489197 2.517076 3.095527 1.787699 0.000000 5.240809 4.427572 3.389374 4.934767 5.353229 2.736901 4.131876 3.424290 6.577682 4.681202 5.412747 2.148925 7.327168 6.611667 1.093221 3.967861 2.203126 3.440474 5.952989 5.901820 2.424819 4.808684 4.298892 3.000117 4.163248 6.444580 7.347893 5.361163 5.246019 5.952637 5.078483 8.240791 7.770195 7.399697 6.449408 0.000000 4.576771 5.903053 3.891394 6.260647 6.790247 4.728146 5.896218 5.396087 7.649033 5.382369 6.841744 3.431407 8.449526 7.672517 2.188104 3.470049 1.096134 2.156516 7.226977 7.615556 4.757629 6.813691 5.886549 4.934173 6.356314 7.153704 8.439690 5.773518 5.760534 7.656864 6.422023 9.153769 9.149296 8.474728 7.151076 2.536385 0.000000 2.679452 6.084304 3.428802 5.964565 6.623553 5.439975 6.154957 6.135998 7.051079 4.625226 7.102717 3.920271 8.004703 7.485146 3.453238 2.165684 2.179195 1.093279 6.741763 7.645791 5.901950 7.232634 6.075563 5.980332 7.221434 6.270534 7.710945 4.674266 4.780946 8.083431 6.926355 8.467996 8.890146 8.386579 6.746833 4.367911 2.520017 0.000000 C15H20N2O 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 0 224.17329999999987 AuxInfo=1/0/N:13,14,17,9,15,18,11,7,8,10,6,4,5,12,16,2,3,1/CRV:3.3,5.3,6.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s2s6;s5;s3s4;s2;s3s6;s9;s11s13;s12;s1s3;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7141095 0.3231269 0.2998919 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= 11026 NPrTT= 55716 LenC2= 10321 LenP2D= 34382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.950958590784 -767.045510862130 -0.094552271346 -767.090634138858 -0.045123276728 -765.813587653955 1.277046484904 -767.185877300530 -1.372289646576 -767.241182488711 -0.055305188180 -767.274735043479 -0.033552554768 -767.307042078839 -0.032307035361 -767.308665258266 -0.001623179427 -767.308800352158 -0.000135093891 -767.308811105371 -0.000010753214 -767.308571532888 0.000239572483 -767.308571239508 0.000000293380 -767.308571831209 -0.000000591700 -767.308572839099 -0.000001007890 -767.308573096796 -0.000000257698 -767.308573099630 -0.000000002834 -767.308573100115 -0.000000000485 -767.308573100112 0.000000000003 -767.308573100134 -0.000000000022 -767.308573100 20 7.634056260187e+02 -4.586441084441e+03 1.654831150150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064299. IVT= 167274 IEndB= 167274 NGot= 2818572288 MDV= 2522904810 LenX= 2522904810 LenY= 2522855969 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908126. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.57D+02 9.21D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.59D+02 2.31D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 6.22D-01 6.64D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.27D-04 1.78D-03. 65 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.45D-08 1.69D-05. 5 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.56D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.69D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.964 -0.181 174.783 -18.199 5.025 143.197 287.060 10.078 377.912 -53.119 16.136 248.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2767.900S 2017-04-17T04:05:50.000+02:00 -18.70914 -14.04980 -13.99305 -9.97986 -9.95630 -9.93167 -9.93060 -9.92876 -9.92426 -9.92009 -9.91619 -9.91438 -9.90754 -9.89970 -9.89637 -9.89465 -9.89353 -9.89272 -0.92944 -0.87146 -0.85023 -0.75499 -0.74871 -0.72608 -0.70611 -0.67181 -0.65519 -0.63180 -0.58066 -0.57632 -0.56860 -0.55907 -0.54775 -0.49964 -0.47820 -0.46154 -0.45267 -0.44229 -0.42739 -0.41782 -0.41268 -0.40856 -0.39949 -0.38926 -0.38467 -0.37464 -0.36933 -0.35953 -0.35096 -0.34577 -0.33699 -0.33548 -0.32450 -0.31796 -0.31646 -0.30609 -0.29317 -0.28814 -0.28280 -0.27891 -0.27063 -0.26083 -0.24811 -0.18653 -0.17724 -0.16992 -0.05907 -0.01573 0.06563 0.07985 0.08057 0.08371 0.08670 0.09314 0.10108 0.10645 0.11472 0.11568 0.12657 0.12727 0.13165 0.13645 0.13912 0.14312 0.14819 0.15487 0.15784 0.15856 0.16904 0.17490 0.18160 0.18495 0.19293 0.19337 0.20155 0.20736 0.21051 0.21362 0.21809 0.22253 0.22364 0.23405 0.24224 0.24660 0.25379 0.25721 0.26731 0.27143 0.28132 0.28493 0.29429 0.30305 0.31301 0.31902 0.33385 0.33684 0.34772 0.35293 0.35659 0.36012 0.36354 0.37282 0.37811 0.38082 0.38326 0.39690 0.40178 0.41668 0.43029 0.43065 0.43781 0.45557 0.45863 0.46163 0.47139 0.47215 0.47964 0.49028 0.49577 0.50953 0.51360 0.53030 0.53924 0.55368 0.56346 0.57423 0.58265 0.60506 0.61348 0.62919 0.64575 0.67196 0.69456 0.73530 0.74707 0.78164 0.79169 0.80115 0.81787 0.83422 0.84844 0.85817 0.89358 0.91425 0.92690 0.93503 0.93949 0.95480 0.95909 0.96883 0.98543 0.99513 1.00967 1.02042 1.04162 1.04735 1.06209 1.07224 1.08762 1.09682 1.11025 1.12309 1.14192 1.15455 1.15864 1.17420 1.18335 1.20477 1.21893 1.24181 1.25426 1.27761 1.30080 1.37457 1.39588 1.41296 1.44104 1.46766 1.53962 1.58373 1.62690 1.73908 22.35346 22.47186 22.50064 22.54602 22.55445 22.59070 22.60060 22.62327 22.65423 22.66096 22.67572 22.68407 22.69206 22.69866 22.75724 31.53895 31.57302 41.59983 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.293263 -0.107826 -0.215381 -0.108666 -0.023081 -0.257347 -0.552062 -0.403541 -0.451864 -0.417499 -0.365763 0.484289 -0.419497 -0.396781 -0.444290 0.126839 -0.149427 -0.345423 0.212372 0.184609 0.235094 0.225329 0.238488 0.229716 0.185110 0.217977 0.193956 0.262470 0.250990 0.169557 0.214177 0.219315 0.189871 0.194926 0.212453 0.234700 0.227940 0.241534 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 O N N C C C C C C C C C C C C C C C -0.293263 -0.107826 -0.215381 0.103706 0.161527 -0.022253 -0.088245 0.011285 -0.039931 0.095961 0.017971 0.484289 -0.010311 0.010597 -0.209590 0.126839 0.078513 -0.103889 0.00000 -1.28952916e+00 -1.84729035e+00 3.84679267e-01 1.85964304e+02 -1.80706432e-01 1.74782778e+02 -1.81989886e+01 5.02485814e+00 1.43197474e+02 -29.8795 -10.2315 -0.0006 0.0003 0.0004 10.1116 39.4348 58.3124 89.9720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3977 57.8674 89.9168 132.4417 184.5167 217.3338 242.2311 274.7500 283.0654 300.6334 317.0040 348.6273 358.2368 386.1077 434.5462 445.1430 465.3078 489.4194 498.9476 508.1906 538.8870 564.3644 608.8612 642.4153 705.9336 712.3766 730.2926 762.1761 791.5289 795.9036 827.6848 852.2280 855.2130 872.8774 886.2952 898.1715 910.6707 924.4866 951.4208 976.4362 976.6898 1001.5585 1026.8774 1038.3714 1050.9066 1061.6679 1075.6003 1077.7066 1104.6981 1117.7856 1123.4140 1131.0335 1133.0579 1163.8235 1171.8102 1182.4982 1192.0622 1210.8802 1226.3665 1234.5998 1245.8277 1263.6042 1266.9444 1271.7187 1291.9940 1306.1767 1322.2184 1330.9198 1339.5745 1341.1528 1344.8135 1347.4775 1349.5798 1355.0078 1357.1094 1389.5618 1398.3147 1434.0910 1450.7675 1456.5847 1460.8698 1467.3793 1471.2123 1479.0026 1487.1857 1548.6331 1560.4460 1645.7322 2762.7461 2811.0524 2827.6024 2967.6503 2983.9276 2986.9426 2988.6780 2996.5200 3012.1349 3017.9605 3022.1499 3030.2898 3036.6471 3046.4520 3050.1514 3056.4663 3072.8407 3131.7652 3165.1196 3181.9259 4.0274 4.8494 3.3399 3.0621 3.4725 3.1444 3.0375 3.6055 3.2070 2.8065 2.0531 2.4395 2.7055 2.9542 3.7157 3.7006 3.8223 4.0727 3.4022 2.8667 2.8864 2.8765 4.8305 4.6237 3.7316 3.8336 2.1537 3.4526 2.0243 2.6321 1.6541 1.5635 2.2879 2.6870 2.3226 2.7774 1.6553 2.0642 1.9581 1.4480 1.7976 2.6303 1.7556 2.4676 2.2149 1.9390 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