Gaussian 09 GINC-KIMIK2030 CBGUSER 000215087 EM64L-G09RevD.01 24-Nov-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 270.17879999999985 0 1 AuxInfo=1/0/N:21,12,19,20,10,11,17,18,8,9,16,15,7,14,13,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.3,15.3,20.1,21.1/rA:40O1O1ONNNCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s7;s8;s9;s10s11;s1s4s6;s2s5s6;s5;s3s6;s15;s15;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19207.inp" -scrdir="/scratch/" chk=000215087.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 000215087 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 13 14 16 39 5 7 13 14 15 13 14 16 8 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 17 18 33 34 19 35 20 36 21 37 21 38 40 1.2018 1.2044 1.4123 0.9861 1.4436 1.5142 1.4546 1.4564 1.4549 1.4417 1.4311 1.4856 1.5403 1.54 1.1235 1.5338 1.1119 1.1058 1.5342 1.1066 1.1084 1.5351 1.107 1.107 1.5351 1.1071 1.1068 1.1058 1.1079 1.4075 1.4031 1.1107 1.1157 1.3951 1.0925 1.3975 1.0903 1.3997 1.0903 1.3978 1.0899 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 7 4 4 14 13 13 14 4 4 4 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 4 2 2 5 5 5 17 3 3 3 6 6 33 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 7 13 13 14 15 15 14 16 16 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 4 6 6 5 6 6 17 18 18 6 33 34 33 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 40 40 111.7088 112.9285 107.5725 118.1943 108.5552 116.1362 118.7129 110.5239 124.6468 124.3158 107.1917 112.6816 106.5202 111.4671 109.5797 109.2447 109.6685 110.3225 110.5147 110.0571 110.5676 105.6505 109.84 110.313 110.5196 110.2709 109.5838 106.257 111.386 109.4427 110.1059 109.8567 109.9358 105.9686 111.2611 110.0063 109.5964 109.9804 109.9154 105.9427 111.4319 109.9604 109.632 109.955 109.6674 106.0502 127.3485 126.074 106.2453 126.9816 126.8137 105.982 116.3043 122.657 120.9886 109.804 110.9642 104.1111 109.0174 109.4326 113.4034 119.0101 120.4035 120.5813 119.0076 120.8851 120.1047 120.5035 119.5231 119.9734 120.5385 119.4896 119.9709 119.942 119.981 120.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 7 7 13 13 5 5 5 13 13 13 5 5 7 7 4 4 15 15 4 4 14 14 14 14 16 16 13 13 16 16 13 13 13 14 14 14 4 4 4 9 9 9 22 22 22 4 4 4 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 5 5 18 18 5 5 17 17 15 15 35 35 15 15 36 36 17 17 37 37 18 18 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 5 5 5 5 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 33 34 14 15 14 15 8 9 22 8 9 22 1 6 1 6 2 6 2 6 17 18 17 18 1 4 1 4 2 5 2 5 3 33 34 3 33 34 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 40 20 40 19 40 19 40 -69.6726 50.9155 173.2536 143.083 -80.0987 10.8564 147.6747 162.4867 -74.5229 45.2505 -70.7365 52.2539 172.0273 176.5309 -9.8146 47.2272 -139.1184 177.6601 -7.4943 42.1253 -143.0292 169.7594 -7.6873 -57.9462 124.6071 179.0439 5.2846 -8.8928 177.348 176.1457 1.2888 4.0507 -170.8062 -97.7267 140.5145 15.9655 73.2657 -48.4931 -173.042 -178.4495 60.1673 -56.3031 57.8121 -63.5711 179.9585 -63.2377 175.3791 58.9088 -178.4034 59.8403 -57.3713 -57.8344 -179.5907 63.1977 63.4106 -58.3457 -175.5573 -56.1626 -177.8364 66.0662 65.3802 -56.2937 -172.3911 -178.2774 60.0487 -56.0487 56.0456 -66.0864 177.8154 177.827 55.695 -60.4032 -65.548 172.32 56.2218 55.5245 177.7079 -66.0696 176.9576 -60.859 55.3635 -66.8023 55.381 171.6036 -55.3774 -177.5639 66.1962 66.7696 -55.4169 -171.6568 -176.9615 60.852 -55.3879 -176.6526 4.1626 0.8398 -178.345 176.1728 -4.4124 -1.1571 178.2577 0.0195 -179.9257 179.2028 -0.7424 0.6208 -179.7533 -178.7987 0.8272 -0.5445 179.7661 179.4005 -0.2889 0.2193 179.9084 -179.4048 0.2842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12108 LenP2D= 38763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.92D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00462 0.00491 0.00583 0.00640 0.00796 0.00901 0.01071 0.01150 0.01259 0.01611 0.01800 0.01868 0.01900 0.01924 0.02055 0.02095 0.02105 0.02108 0.02120 0.02128 0.02148 0.02461 0.03483 0.03706 0.03833 0.04014 0.04200 0.04605 0.04773 0.04811 0.04844 0.05383 0.05531 0.05560 0.06032 0.06429 0.06531 0.07735 0.07869 0.07877 0.08043 0.08088 0.08124 0.08233 0.08588 0.11966 0.12025 0.12121 0.14063 0.14657 0.15872 0.15994 0.15996 0.16000 0.16008 0.16057 0.16358 0.18052 0.19462 0.21133 0.21988 0.22016 0.22391 0.23117 0.23252 0.23750 0.24402 0.24802 0.25040 0.25560 0.27246 0.27338 0.27832 0.28504 0.28765 0.28906 0.29363 0.30497 0.31332 0.32134 0.32440 0.32511 0.32647 0.32819 0.32840 0.32914 0.32931 0.32932 0.32951 0.33019 0.33051 0.33098 0.34528 0.34773 0.34803 0.34826 0.34870 0.34995 0.35240 0.35843 0.38598 0.39370 0.40619 0.41627 0.42068 0.43779 0.45158 0.45579 0.45907 0.47838 0.50527 0.78431 1.02798 RFO step: Lambda=-5.68769625D-07. 1 2 3 0.00172538 0.00000235 0.00000000 0.00000110 0.00000047 0.00000047 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 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 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 2.37391 2.38327 2.73313 1.87893 2.73592 2.84139 2.67541 2.66904 2.70718 2.67915 2.65898 2.78510 2.92138 2.92726 2.09161 2.92587 2.08815 2.09209 2.92678 2.09252 2.09182 2.92507 2.09087 2.09821 2.92391 2.09760 2.09082 2.09167 2.09539 2.67776 2.68001 2.09264 2.07840 2.66581 2.06493 2.66615 2.06869 2.67323 2.06968 2.67200 2.07014 2.06929 1.88828 2.06687 1.88169 2.11684 1.90471 2.11081 2.17949 1.96090 2.19827 2.11976 1.92194 1.95751 1.84188 1.95402 1.88931 1.89431 1.92152 1.90228 1.91336 1.92266 1.93083 1.87237 1.92388 1.91581 1.90197 1.92796 1.91239 1.88115 1.94528 1.90886 1.91357 1.92537 1.90572 1.86323 1.94187 1.91152 1.91077 1.90763 1.92728 1.86305 1.93909 1.92174 1.90617 1.92177 1.90639 1.86716 2.22826 2.21634 1.83841 2.24479 2.20472 1.83357 2.07534 2.10394 2.10380 1.95439 1.94505 1.87272 1.88837 1.86590 1.93629 2.08136 2.09039 2.11127 2.08493 2.09265 2.10524 2.10703 2.08075 2.09538 2.10309 2.08338 2.09662 2.08598 2.09877 2.09842 -1.19794 0.92005 3.04299 2.57538 -0.98499 0.08703 2.80984 2.61050 -1.48422 0.57523 -1.27489 0.91358 2.97302 3.02363 -0.09867 0.55775 -2.56455 3.08895 -0.03693 0.38647 -2.73942 2.76798 -0.38980 -0.86097 2.26444 -3.04260 0.07988 0.00056 3.12303 3.12997 -0.02685 0.08178 -3.07505 -2.04824 2.08460 -0.00189 0.98660 -1.16374 3.03295 -3.10724 1.06527 -0.97931 0.98550 -1.12518 3.11343 -1.10181 3.07069 1.02612 3.12546 0.99798 -1.05842 -0.98695 -3.11444 1.11235 1.09742 -1.03006 -3.08646 -0.97271 -3.10634 1.13938 1.12571 -1.00792 -3.04539 -3.09024 1.05931 -0.97815 0.97182 -1.13909 3.10693 3.09209 0.98119 -1.05598 -1.12120 3.05108 1.01391 0.97465 3.10844 -1.12939 3.09874 -1.05065 0.99470 -1.14201 0.99178 3.03714 -0.97284 -3.10662 1.13107 1.14034 -0.99343 -3.03893 -3.09838 1.05103 -0.99448 3.12344 0.00175 -0.00197 -3.12366 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0.00014 -0.00007 0.00008 -0.00020 -0.00013 -0.00014 -0.00008 0.00004 -0.00002 -0.00010 -0.00017 2.37430 2.38369 2.73293 1.87881 2.73666 2.84195 2.67536 2.66936 2.70779 2.67946 2.65874 2.78491 2.92120 2.92713 2.09163 2.92608 2.08810 2.09205 2.92685 2.09245 2.09180 2.92515 2.09086 2.09816 2.92398 2.09753 2.09084 2.09164 2.09535 2.67767 2.67990 2.09267 2.07838 2.66590 2.06489 2.66622 2.06863 2.67317 2.06968 2.67197 2.07014 2.06927 1.88816 2.06591 1.88151 2.11699 1.90457 2.11044 2.17915 1.96095 2.19784 2.12028 1.92190 1.95740 1.84130 1.95434 1.88931 1.89467 1.92129 1.90241 1.91346 1.92271 1.93075 1.87241 1.92391 1.91577 1.90206 1.92796 1.91223 1.88125 1.94534 1.90889 1.91343 1.92531 1.90578 1.86326 1.94177 1.91150 1.91085 1.90764 1.92730 1.86308 1.93921 1.92169 1.90616 1.92177 1.90629 1.86719 2.22828 2.21623 1.83850 2.24459 2.20482 1.83365 2.07504 2.10404 2.10400 1.95441 1.94482 1.87254 1.88846 1.86579 1.93673 2.08124 2.09045 2.11131 2.08478 2.09264 2.10540 2.10703 2.08075 2.09538 2.10313 2.08336 2.09660 2.08600 2.09874 2.09844 -1.19937 0.91858 3.04179 2.57488 -0.98745 0.08769 2.80855 2.61347 -1.48094 0.57853 -1.27345 0.91532 2.97479 3.02311 -0.09954 0.55894 -2.56371 3.08835 -0.03711 0.38793 -2.73753 2.77003 -0.38735 -0.86115 2.26466 -3.04212 0.08069 0.00253 3.12534 3.13000 -0.02724 0.08044 -3.07680 -2.04989 2.08318 -0.00382 0.98654 -1.16357 3.03261 -3.10721 1.06530 -0.97946 0.98547 -1.12522 3.11322 -1.10249 3.07001 1.02526 3.12531 0.99784 -1.05870 -0.98700 -3.11448 1.11217 1.09781 -1.02967 -3.08621 -0.97256 -3.10619 1.13955 1.12590 -1.00773 -3.04517 -3.09001 1.05954 -0.97790 0.97157 -1.13926 3.10669 3.09182 0.98098 -1.05625 -1.12146 3.05089 1.01366 0.97465 3.10849 -1.12933 3.09880 -1.05055 0.99481 -1.14192 0.99192 3.03728 -0.97269 -3.10648 1.13122 1.14040 -0.99339 -3.03887 -3.09827 1.05113 -0.99435 3.12358 0.00229 -0.00223 -3.12353 -3.13871 -0.02590 -0.01316 3.09965 0.01652 -3.13287 3.13757 -0.01183 0.01450 3.14105 -3.09809 0.02846 -0.01524 3.13096 3.13422 -0.00277 -0.00047 3.13651 -3.12691 0.01007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000036 0.007579 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.513022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 13 14 16 39 5 7 13 14 15 13 14 16 8 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 17 18 33 34 19 35 20 36 21 37 21 38 40 1.2562 1.2612 1.4463 0.9943 1.4478 1.5036 1.4158 1.4124 1.4326 1.4177 1.4071 1.4738 1.5459 1.549 1.1068 1.5483 1.105 1.1071 1.5488 1.1073 1.1069 1.5479 1.1064 1.1103 1.5473 1.11 1.1064 1.1069 1.1088 1.417 1.4182 1.1074 1.0998 1.4107 1.0927 1.4109 1.0947 1.4146 1.0952 1.414 1.0955 1.095 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 16 5 5 7 4 4 14 13 13 14 4 4 4 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 4 2 2 5 5 5 17 3 3 3 6 6 33 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 7 13 13 14 15 15 14 16 16 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 4 6 6 5 6 6 17 18 18 6 33 34 33 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 40 40 108.1904 118.4228 107.8128 121.2859 109.1318 120.9407 124.8754 112.3514 125.9516 121.4532 110.1192 112.1568 105.532 111.9572 108.2493 108.5359 110.0949 108.9929 109.6274 110.1603 110.6285 107.2791 110.2304 109.7677 108.975 110.4637 109.572 107.7821 111.4561 109.3695 109.6394 110.3154 109.1896 106.7555 111.2612 109.5221 109.4792 109.2993 110.4252 106.7447 111.1017 110.1076 109.2154 110.1093 109.228 106.9804 127.6698 126.987 105.333 128.6167 126.3209 105.0558 118.908 120.5468 120.5386 111.9781 111.4434 107.2992 108.1958 106.9079 110.9415 119.2531 119.7703 120.9666 119.4576 119.9002 120.6213 120.724 119.2179 120.0566 120.4979 119.3691 120.1272 119.5179 120.2508 120.2308 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 39 39 7 7 13 13 5 5 5 13 13 13 5 5 7 7 4 4 15 15 4 4 14 14 14 14 16 16 13 13 16 16 13 13 13 14 14 14 4 4 4 9 9 9 22 22 22 4 4 4 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 5 5 18 18 5 5 17 17 15 15 35 35 15 15 36 36 17 17 37 37 18 18 38 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 16 16 5 5 5 5 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 33 34 14 15 14 15 8 9 22 8 9 22 1 6 1 6 2 6 2 6 17 18 17 18 1 4 1 4 2 5 2 5 3 33 34 3 33 34 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 40 20 40 19 40 19 -68.637 52.715 174.3507 147.5582 -56.4361 4.9862 160.992 149.5708 -85.0394 32.9581 -73.0457 52.3442 170.3417 173.2414 -5.6533 31.9569 -146.9378 176.9837 -2.1162 22.1428 -156.957 158.5934 -22.3336 -49.33 129.743 -174.328 4.5767 0.0319 178.9365 179.3343 -1.5386 4.6857 -176.1873 -117.3556 119.439 -0.1083 56.5278 -66.6776 173.7751 -178.0316 61.0352 -56.1103 56.4649 -64.4683 178.3862 -63.1292 175.9377 58.7922 179.0759 57.1802 -60.6428 -56.5483 -178.4441 63.733 62.8774 -59.0184 -176.8413 -55.7319 -177.9803 65.2815 64.4987 -57.7497 -174.4879 -177.0574 60.6942 -56.044 55.6811 -65.2649 178.014 177.164 56.218 -60.5031 -64.2401 174.8139 58.0928 55.8433 178.1005 -64.7092 177.5449 -60.1979 56.9924 -65.4324 56.8248 174.0151 -55.7397 -177.9959 64.8053 65.3368 -56.9194 -174.1181 -177.5243 60.2195 -56.9792 178.9601 0.1002 -0.1128 -178.9728 -179.8182 -1.4716 -0.7605 177.5862 0.9292 -179.5148 179.7751 -0.6689 0.8309 179.961 -177.5036 1.6265 -0.862 179.3983 179.5857 -0.1541 -0.0294 179.7104 -179.1529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17879999999985 AuxInfo=1/0/N:21,12,19,20,10,11,17,18,8,9,16,15,7,14,13,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.3,15.3,20.1,21.1/rA:40O1O1ONNNCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s7;s8;s9;s10s11;s1s4s6;s2s5s6;s5;s3s6;s15;s15;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637685 0.000000 3.755947 3.351429 0.000000 2.383518 3.521484 4.440359 0.000000 3.506176 2.383718 4.283746 1.443568 0.000000 2.358643 2.358860 2.371328 2.316779 2.305844 0.000000 3.060491 4.720684 5.400853 1.514186 2.465719 3.620990 0.000000 3.069522 5.961780 6.263084 2.458447 3.751581 4.461922 1.540291 0.000000 3.431820 4.991359 5.065551 2.542202 3.147937 3.923700 1.540015 2.545652 0.000000 4.401557 7.221813 7.450595 3.824394 4.951425 5.846112 2.513051 1.533815 2.966452 0.000000 4.661467 6.448492 6.480855 3.880611 4.515045 5.449146 2.515783 2.970242 1.534195 2.536842 0.000000 4.689939 7.415051 7.237073 4.342955 5.329850 6.058162 2.942916 2.535051 2.533478 1.535144 1.535146 0.000000 1.201812 3.523733 3.368221 1.454570 2.338280 1.441670 2.547494 3.101929 3.040683 4.510863 4.470460 4.824976 0.000000 3.517305 1.204398 3.152126 2.354378 1.456415 1.431092 3.628307 4.793199 4.018379 6.097512 5.513107 6.350927 2.360745 0.000000 4.723486 3.004430 5.599450 2.459875 1.454905 3.581278 3.190075 4.355779 4.131241 5.428524 5.252998 6.028586 3.613668 2.504768 0.000000 3.009128 3.002786 1.412310 3.755878 3.739557 1.485564 4.971325 5.681985 5.043457 7.038155 6.536207 7.114533 2.592390 2.579144 4.970467 0.000000 5.909772 2.991279 6.047093 3.722656 2.431568 4.385898 4.358950 5.653368 5.018246 6.605238 6.074749 7.055357 4.738056 3.038386 1.407457 5.607560 0.000000 5.056811 4.256584 6.663517 2.855044 2.507664 4.434319 3.360253 4.113927 4.645556 5.120470 5.557433 6.036262 4.134716 3.635779 1.403066 5.855828 2.446018 0.000000 7.123772 4.244228 7.412406 4.864806 3.716608 5.701346 5.364220 6.534083 6.137232 7.366580 7.020510 7.940215 5.986031 4.375353 2.414939 6.918109 1.395148 2.806556 0.000000 6.443161 5.208237 7.921347 4.245556 3.767572 5.741394 4.596836 5.272206 5.837954 6.082608 6.579640 7.056865 5.527776 4.808136 2.413147 7.122511 2.805556 1.397501 2.421998 0.000000 7.355816 5.208683 8.251041 5.078331 4.240394 6.278497 5.465098 6.376157 6.490662 7.140197 7.244579 7.941984 6.319750 5.110916 2.788277 7.587054 2.426491 2.427378 1.399659 1.397841 0.000000 4.106086 4.926931 6.179899 2.126646 2.579254 4.319673 1.123543 2.189690 2.185087 2.783793 2.783417 3.340484 3.448742 3.971917 2.789301 5.752348 3.845175 2.795785 4.650932 3.835398 4.648660 0.000000 2.343118 6.076126 5.819421 2.704621 4.118793 4.220580 2.190554 1.111927 2.830442 2.181465 3.393959 2.831191 2.781663 4.876121 4.968870 5.231169 6.284118 4.858121 7.282091 6.107136 7.210222 3.116406 0.000000 3.441578 6.134996 6.767662 2.673037 3.920064 4.726205 2.188409 1.105812 3.507484 2.183377 3.977722 3.497786 3.428538 4.985788 4.247580 5.986132 5.611389 3.684664 6.344334 4.744587 5.984583 2.524062 1.767090 0.000000 3.988196 4.413364 4.760774 2.803968 2.870710 3.827515 2.186166 3.506584 1.106570 3.971656 2.180508 3.494886 3.336896 3.632819 3.841677 4.916884 4.457208 4.636966 5.621431 5.762016 6.186244 2.512251 3.836167 4.350809 0.000000 2.826318 5.086933 4.444733 2.788848 3.555954 3.626757 2.190144 2.828701 1.108359 3.385733 2.173047 2.822006 2.717162 4.086010 4.767595 4.503581 5.695855 5.337996 6.914294 6.624962 7.318126 3.111757 2.661043 3.834236 1.771906 0.000000 4.828165 8.105183 8.154709 4.622910 5.860060 6.556798 3.475528 2.169889 3.965022 1.107007 3.494119 2.176375 5.152499 6.945377 6.323103 7.668757 7.560658 5.876712 8.282369 6.794373 7.946114 3.798010 2.487075 2.515970 5.014500 4.202022 0.000000 5.209196 7.440104 8.097180 4.161913 5.084717 6.363388 2.807022 2.178370 3.406101 1.106972 2.841079 2.177363 5.121000 6.382937 5.279748 7.667353 6.363998 4.828569 6.946649 5.585675 6.605078 2.614927 3.097438 2.500675 4.235887 4.088777 1.767797 0.000000 5.444104 6.640525 7.154199 4.216304 4.631618 5.976160 2.809158 3.409990 2.177564 2.841541 1.107149 2.178068 5.082652 5.789100 5.086495 7.178474 5.773508 5.317090 6.553408 6.155226 6.724123 2.613914 4.097096 4.244273 2.493154 3.089473 3.848910 2.699206 0.000000 5.227893 6.902230 6.590628 4.701729 5.223270 5.944190 3.478522 3.968706 2.172066 3.494439 1.106827 2.176994 5.091740 6.053880 6.064022 6.868448 6.758029 6.518476 7.751504 7.542831 8.104940 3.797003 4.210081 5.019731 2.516787 2.480185 4.330077 3.848450 1.767494 0.000000 5.779905 8.420180 8.269722 5.390878 6.313647 7.148724 3.939647 3.492465 3.491381 2.176833 2.176766 1.105845 5.928874 7.386587 6.906243 8.202025 7.866981 6.846391 8.657481 7.748001 8.604162 4.147376 3.838184 4.336448 4.333293 3.828999 2.519610 2.485721 2.486642 2.520280 0.000000 4.337127 7.587631 6.921660 4.570080 5.671287 5.969683 3.385189 2.829159 2.828713 2.174162 2.174619 1.107906 4.713423 6.496489 6.563256 6.844311 7.640363 6.648655 8.635569 7.779050 8.698852 4.055036 2.673748 3.835047 3.835744 2.666196 2.480284 3.088811 3.089741 2.481815 1.768564 0.000000 3.902103 2.879696 2.085815 4.390060 4.146962 2.125032 5.743794 6.486611 5.959848 7.903870 7.480036 8.086907 3.397782 2.810654 5.163292 1.110659 5.648413 6.048339 6.870275 7.203862 7.567164 6.411994 6.103587 6.655907 5.757014 5.522065 8.535615 8.462606 8.041637 7.856294 9.180247 7.874691 0.000000 2.637332 4.062607 2.001924 4.080634 4.419993 2.134129 5.192620 5.619726 5.272185 6.960277 6.684392 7.047857 2.697612 3.473823 5.683903 1.115689 6.486776 6.399901 7.783844 7.716006 8.330132 6.104434 4.974773 5.923599 5.355187 4.567989 7.453536 7.709251 7.444477 7.009093 8.132456 6.630233 1.860837 0.000000 6.045249 2.461483 5.525823 4.058049 2.631348 4.250372 4.738347 6.152554 5.101456 7.108568 6.226597 7.356468 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0.10688 0.39603 1.17443 0.81402 0.73550 0.59034 0.90733 0.77602 0.88442 0.13061 0.00278 0.02303 1.17425 0.81417 0.72003 0.64590 0.90830 0.88769 0.87976 0.17601 0.09402 0.13852 1.17425 0.81418 0.72181 0.63889 0.90322 0.89272 0.87990 0.15586 0.12396 0.11298 1.17428 0.81424 0.72206 0.62194 0.89920 0.87909 0.88701 0.15830 0.13448 0.11486 1.17428 0.81424 0.72237 0.62538 0.90009 0.86933 0.89543 0.16129 0.09823 0.14883 1.17428 0.81428 0.72334 0.61807 0.88796 0.91180 0.86458 0.15653 0.17139 0.07331 1.17442 0.81421 0.79090 0.14124 0.85891 0.84270 0.81762 0.07188 0.11701 0.12733 1.17441 0.81425 0.79081 0.14239 0.84917 0.85605 0.81531 0.09449 0.11589 0.13214 1.17438 0.81401 0.76543 0.34017 0.81013 0.86813 0.90089 -0.11699 0.09048 -0.06079 1.17444 0.81432 0.75610 0.61690 0.96650 0.79768 0.80235 0.20745 0.11531 0.06146 1.17434 0.81406 0.75281 0.54308 0.90737 0.86168 0.86688 0.04159 0.19298 0.20040 1.17432 0.81407 0.75063 0.52751 0.93415 0.84621 0.86302 0.09781 0.16968 0.18209 1.17439 0.81412 0.75599 0.51849 0.92030 0.83501 0.86558 0.09865 0.10858 0.13299 1.17438 0.81412 0.75548 0.51831 0.90389 0.84580 0.87180 -0.02451 0.20101 0.15930 1.17438 0.81415 0.75498 0.52052 0.92471 0.84273 0.85700 0.13933 0.14844 0.07393 0.50936 0.24958 0.50613 0.23717 0.51437 0.27902 0.51351 0.26685 0.51177 0.26674 0.51476 0.27920 0.51483 0.28970 0.51425 0.28620 0.51438 0.27785 0.51570 0.28194 0.51324 0.28409 0.51016 0.25892 0.50358 0.24037 0.51071 0.21555 0.51390 0.21568 0.51804 0.24817 0.51826 0.24882 0.48434 0.14784 0.51872 0.24634 -1.5621 -2.4771 0.4697 2.9659 -127.2188 -119.7793 -122.0814 -1.6729 2.2018 0.4309 -4.1923 3.2472 0.9451 -1.6729 2.2018 0.4309 -89.9267 30.9647 10.6542 -10.5000 -45.6298 15.0705 -15.0019 12.1256 -18.3042 -14.5687 -4033.7457 -3362.2818 -762.9062 127.6169 -95.5264 64.9111 -34.5106 -42.3874 38.4533 -1355.3653 -837.1621 -643.6990 15.5023 -24.5271 38.2194 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 0 270.17879999999985 AuxInfo=1/0/N:21,12,19,20,10,11,17,18,8,9,16,15,7,14,13,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.3,15.3,20.1,21.1/rA:40O1O1ONNNCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s7;s8;s9;s10s11;s1s4s6;s2s5s6;s5;s3s6;s15;s15;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717449 0.000000 4.043918 3.043924 0.000000 2.399210 3.561492 4.513244 0.000000 3.536734 2.410154 4.229039 1.447785 0.000000 2.393972 2.381721 2.420626 2.252978 2.237673 0.000000 3.042813 4.834421 5.659041 1.503597 2.535580 3.616344 0.000000 3.205418 6.056719 6.662840 2.499959 3.786607 4.514095 1.545927 0.000000 3.324791 5.266624 5.522547 2.533209 3.327877 4.016371 1.549038 2.565196 0.000000 4.522604 7.350263 7.939245 3.865931 5.010149 5.923876 2.536116 1.548306 2.988364 0.000000 4.609586 6.718971 7.016233 3.889656 4.676766 5.557647 2.541154 2.993356 1.548784 2.552344 0.000000 4.726351 7.653578 7.857709 4.376817 5.461813 6.188449 2.971069 2.558605 2.555527 1.547878 1.547266 0.000000 1.256218 3.559487 3.555086 1.415765 2.313985 1.417745 2.544827 3.197305 3.061161 4.616248 4.525549 4.929653 0.000000 3.554701 1.261174 3.003749 2.330517 1.412396 1.407074 3.661320 4.830316 4.177470 6.157137 5.663771 6.488536 2.346722 0.000000 4.825365 3.052720 5.483486 2.506218 1.432578 3.593217 3.141956 4.294659 4.112768 5.320316 5.176996 5.950294 3.648196 2.522111 0.000000 3.044717 2.934496 1.446309 3.688736 3.650996 1.473810 4.984932 5.772413 5.176440 7.174384 6.708227 7.323020 2.575966 2.513197 4.952183 0.000000 5.988590 3.086519 5.833578 3.760266 2.454141 4.413415 4.320149 5.598494 5.000173 6.489815 5.985412 6.966531 4.765754 3.092658 1.417011 5.598180 0.000000 5.233442 4.296507 6.631074 2.936818 2.475632 4.482671 3.260167 3.975536 4.554412 4.893441 5.373569 5.837132 4.217049 3.662156 1.418202 5.885339 2.462003 0.000000 7.244073 4.341443 7.204274 4.925904 3.742693 5.760433 5.303643 6.441213 6.071408 7.172776 6.845515 7.761008 6.043533 4.446959 2.439592 6.945553 1.410686 2.827000 0.000000 6.638986 5.271485 7.863439 4.334786 3.758842 5.817714 4.483385 5.100216 5.704614 5.770987 6.310129 6.762603 5.625992 4.862433 2.443324 7.182938 2.832105 1.410865 2.443645 0.000000 7.531028 5.297812 8.119493 5.165190 4.258465 6.362722 5.377134 6.237808 6.378277 6.863280 6.991682 7.673284 6.411686 5.187201 2.826007 7.649157 2.455659 2.452485 1.414614 1.413960 0.000000 4.080770 4.959861 6.291025 2.092169 2.583678 4.245638 1.106834 2.164863 2.171334 2.777721 2.785497 3.343720 3.401800 3.928159 2.654411 5.687207 3.726459 2.596024 4.509094 3.630041 4.474702 0.000000 2.511761 6.218444 6.342291 2.743349 4.175273 4.327740 2.173206 1.105002 2.834744 2.190338 3.405078 2.844525 2.916367 4.958326 4.954966 5.393213 6.278498 4.785199 7.247350 6.006822 7.138887 3.075703 0.000000 3.647824 6.118840 7.041159 2.714418 3.869102 4.723184 2.182957 1.107086 3.518729 2.197879 3.993305 3.521769 3.513169 4.940540 4.153594 6.008446 5.523670 3.528955 6.231893 4.570221 5.841375 2.486754 1.781402 0.000000 3.824321 4.719576 5.100327 2.766811 3.072716 3.887027 2.187671 3.519471 1.107316 3.989081 2.196372 3.518333 3.301113 3.800101 3.829980 5.003371 4.446318 4.564793 5.568281 5.654651 6.094563 2.497755 3.837856 4.349832 0.000000 2.670898 5.434516 5.094252 2.781450 3.758290 3.796072 2.177138 2.829895 1.106944 3.391948 2.184647 2.830822 2.768389 4.311843 4.800606 4.735441 5.741049 5.297807 6.917078 6.550311 7.272556 3.082548 2.650452 3.834348 1.788896 0.000000 5.004271 8.219104 8.697681 4.672601 5.902089 6.650097 3.494456 2.181237 3.990532 1.106441 3.514075 2.193023 5.283716 7.000663 6.214818 7.832082 7.443951 5.648422 8.083290 6.472866 7.658973 3.787305 2.506407 2.533524 5.035551 4.214698 0.000000 5.314663 7.493836 8.458650 4.182013 5.092602 6.380939 2.819042 2.187615 3.405666 1.110324 2.832844 2.181414 5.185986 6.377835 5.103020 7.731037 6.168620 4.521650 6.658844 5.171846 6.223369 2.603435 3.103172 2.509942 4.226037 4.078168 1.779145 0.000000 5.390370 6.845482 7.557719 4.202747 4.748033 6.025257 2.821950 3.409333 2.186280 2.833396 1.110005 2.182064 5.099895 5.879272 4.944604 7.279255 5.609271 5.056313 6.287308 5.789723 6.368904 2.610223 4.087886 4.228885 2.507059 3.098752 3.843318 2.661908 0.000000 5.137587 7.236031 7.214857 4.705100 5.413277 6.085016 3.500015 3.995904 2.183056 3.515059 1.106416 2.193868 5.147083 6.247390 6.003063 7.090286 6.681511 6.348924 7.581513 7.280463 7.853409 3.796178 4.230001 5.040122 2.532011 2.502654 4.359915 3.843121 1.778744 0.000000 5.820593 8.657430 8.904994 5.425811 6.442607 7.276947 3.973641 3.517747 3.515616 2.190679 2.190162 1.106864 6.032812 7.519847 6.805691 8.415291 7.747390 6.611334 8.427431 7.392239 8.268100 4.162865 3.853495 4.363092 4.360563 3.840692 2.536298 2.499325 2.500945 2.537554 0.000000 4.348305 7.851041 7.644706 4.585992 5.802834 6.123532 3.385137 2.833712 2.830871 2.180641 2.180268 1.108831 4.819950 6.653054 6.506269 7.096221 7.581070 6.481652 8.497452 7.531262 8.479185 4.032959 2.671550 3.848105 3.844495 2.655558 2.503061 3.093249 3.093704 2.504288 1.780876 0.000000 3.777083 2.984198 2.118756 4.249953 4.065043 2.101825 5.668449 6.380210 6.070608 7.856053 7.609465 8.165369 3.262459 2.840710 5.197190 1.107376 5.794759 6.052671 7.052343 7.272513 7.716779 6.287167 6.033835 6.442160 5.912889 5.703173 8.466074 8.364097 8.120566 8.071029 9.266686 7.974220 0.000000 2.603197 3.987388 2.060945 3.971503 4.298474 2.079574 5.114432 5.677669 5.209444 7.041467 6.673177 7.124931 2.627775 3.383739 5.668958 1.099841 6.460129 6.474803 7.815592 7.832290 8.428877 5.971625 5.102707 5.984756 5.212284 4.564307 7.594926 7.733543 7.383107 7.003115 8.213667 6.740228 1.818391 0.000000 6.070282 2.586737 5.240358 4.069143 2.669633 4.255279 4.727622 6.133462 5.133060 7.054607 6.210516 7.340117 4.841506 2.887638 2.177056 5.259723 1.092715 3.448455 2.184116 3.924739 3.449940 4.292920 6.700565 6.199536 4.396909 5.774952 8.053546 6.833027 5.914838 6.761018 8.147593 7.874024 5.500035 6.187617 0.000000 4.681270 4.734045 6.706576 2.618620 2.707159 4.378588 2.874482 3.207060 4.356455 4.224611 5.149149 5.344360 3.840933 3.886766 2.181168 5.782019 3.450771 1.094703 3.921130 2.182272 3.446738 2.432280 3.977092 2.572122 4.622364 4.985299 4.849689 3.971947 4.979611 6.189488 6.151734 5.908784 5.961551 6.211133 4.347590 0.000000 8.152112 4.820742 7.693823 5.882450 4.618907 6.519073 6.261938 7.466494 6.885922 8.150911 7.626460 8.643375 6.931564 5.147158 3.429765 7.598306 2.167465 3.922203 1.095226 3.438010 2.180052 5.469148 8.264351 7.304980 6.265031 7.733497 9.090093 7.611956 7.020310 8.274592 9.271461 9.393326 7.682518 8.528141 2.507642 5.016217 0.000000 7.176393 6.254146 8.765234 4.986253 4.641464 6.607024 4.994893 5.313569 6.305809 5.847971 6.759101 6.997500 6.274184 5.775157 3.434106 7.978805 3.927554 2.169469 3.438791 1.095473 2.180424 4.148223 6.249903 4.630397 6.403608 7.144588 6.400599 5.166408 6.217184 7.782724 7.542873 7.793059 8.036023 8.553101 5.020153 2.505899 4.347120 0.000000 4.692833 2.421921 0.994288 4.695432 4.099192 2.673528 5.894550 7.024814 5.842659 8.306142 7.340172 8.284424 3.977687 2.774822 5.185842 1.994560 5.323221 6.420588 6.642475 7.549140 7.652441 6.372023 6.843026 7.333429 5.290033 5.586660 9.124435 8.711723 7.752149 7.577535 9.318375 8.190379 2.333947 2.882910 4.631994 6.645377 7.033166 8.504054 0.000000 8.600462 6.294987 9.171388 6.235189 5.353475 7.447522 6.370378 7.150801 7.360386 7.660126 7.856130 8.500409 7.495220 6.258094 3.921029 8.716511 3.446642 3.444222 2.181966 2.181162 1.095024 5.416628 8.092775 6.704937 7.080479 8.290889 8.409204 6.923492 7.147289 8.711195 9.010103 9.361404 8.744168 9.509063 4.354950 4.351912 2.514823 2.515148 8.667407 0.000000 0.3151332 0.2928883 0.1741175 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12101 LenP2D= 38676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.23D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -971.135491510921 -970.662537589214 0.472953921708 -971.487448575658 -0.824910986444 -971.630433571586 -0.142984995928 -971.660251060715 -0.029817489129 -971.673585022801 -0.013333962087 -971.674569124072 -0.000984101271 -971.674624777277 -0.000055653205 -971.674634291298 -0.000009514021 -971.674720431847 -0.000086140550 -971.674719414039 0.000001017809 -971.674721147349 -0.000001733311 -971.674721188655 -0.000000041305 -971.674721299210 -0.000000110555 -971.674721304396 -0.000000005186 -971.674721304593 -0.000000000197 -971.674721304637 -0.000000000044 -971.674721304664 -0.000000000028 -971.674721305 18 9.675774848902e+02 -5.748221057785e+03 2.067964142588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.14566602e-01 -9.74571678e-01 1.84791393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 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 0.068937130 -0.003520785 -0.028204781 -0.048842179 0.049540061 0.026205509 0.014229245 0.010231720 0.023131121 0.011661540 0.008738770 0.009065126 -0.007540086 0.016421643 -0.015799109 -0.007232875 -0.019678429 -0.006092131 -0.001123293 0.002195848 -0.009910777 0.002532488 -0.001532371 -0.004606378 -0.003152737 0.005535022 0.004803501 0.003778919 -0.006275453 -0.005987357 0.003642227 -0.001092965 0.007671077 0.005131387 -0.005275036 0.002029248 -0.075612232 0.006302007 0.021092960 0.057764169 -0.046494376 -0.020444538 0.011032918 0.008450406 0.012527535 -0.003443833 -0.009579029 -0.007745607 0.001324449 0.005215948 0.006559867 0.010182254 -0.001848837 -0.004823181 -0.008109363 0.003768302 0.005177361 -0.002369030 -0.005967530 -0.006773576 -0.010576998 -0.005456258 -0.001090292 0.006878968 0.006406408 -0.003537255 -0.003476080 -0.001929563 0.003751013 -0.002563259 0.000017548 0.000624374 -0.001854453 -0.000169923 -0.000335865 0.000263140 -0.001362576 -0.002924747 0.000091351 -0.000118856 -0.000268634 -0.001924667 -0.000589485 0.001633923 -0.001731877 -0.001128479 -0.000776894 -0.000059734 0.000395510 0.000410127 0.000137851 -0.001107191 0.000538924 -0.000222579 0.001609317 -0.000602750 0.001108017 -0.005005086 -0.004605084 -0.012924328 -0.003717610 -0.000421646 0.001290551 -0.001122325 0.000168750 0.003280772 0.000626237 -0.000422659 -0.002457952 0.000935802 0.002256516 -0.000418455 -0.002426810 -0.002897921 -0.003549835 0.001395279 0.000929145 -0.004081532 -0.002386853 -0.000304895 0.075612232 0.015094638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -971.693721276567 -971.693911885954 -0.000190609386 -971.693902488793 0.000009397160 -971.693913822430 -0.000011333636 -971.694222475690 -0.000308653260 -971.694222483861 -0.000000008171 -971.694222473378 0.000000010483 -971.694223167621 -0.000000694243 -971.694223247294 -0.000000079673 -971.694223248237 -0.000000000943 -971.694223248577 -0.000000000340 -971.694223248603 -0.000000000025 -971.694223248594 0.000000000009 -971.694223249 13 9.670422479553e+02 -5.731322045574e+03 2.059644269164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771841 -18.763725 -18.757309 -14.095671 -14.083869 -14.064901 -10.051640 -10.046248 -9.996557 -9.972317 -9.957974 -9.925235 -9.923566 -9.921525 -9.920917 -9.919197 -9.901120 -9.899811 -9.899777 -9.899424 -9.895460 -1.027962 -0.972443 -0.953443 -0.942981 -0.873662 -0.824926 -0.784173 -0.754113 -0.709262 -0.693313 -0.678222 -0.676499 -0.659805 -0.604011 -0.592123 -0.572583 -0.559671 -0.553091 -0.546269 -0.510651 -0.502938 -0.483695 -0.478760 -0.455009 -0.449443 -0.438378 -0.419909 -0.416296 -0.405910 -0.400751 -0.398148 -0.395906 -0.390345 -0.388619 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57.381660 80.079648 80.083760 80.055394 105.852696 105.843954 105.843321 9.670422479553D+02 PT4740.900S 2017-11-24T11:21:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N 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 -0.191815 -0.201325 -0.410188 -0.195003 -0.250311 -0.257917 -0.038487 -0.438645 -0.417765 -0.405458 -0.409463 -0.395538 0.243785 0.215088 0.414148 -0.312510 -0.355187 -0.359483 -0.224094 -0.219590 -0.250182 0.241064 0.256700 0.206605 0.219644 0.221488 0.206035 0.195466 0.199551 0.207771 0.202359 0.202664 0.230915 0.256055 0.273737 0.270416 0.233794 0.232922 0.367812 0.234941 0.00000 -14.06490 -10.05164 -10.04625 -9.99656 -9.97232 -9.95797 -9.92523 -9.92357 -9.92152 -9.92092 -9.91920 -9.90112 -9.89981 -9.89978 -9.89942 -9.89546 -1.02796 -0.97244 -0.95344 -0.94298 -0.87366 -0.82493 -0.78417 -0.75411 -0.70926 -0.69331 -0.67822 -0.67650 -0.65981 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85917 0.97326 0.85907 1.02143 1.28692 1.07266 0.23342 0.43343 0.38083 1.13251 0.85919 0.97197 0.86041 1.14050 1.15266 1.08843 0.33623 0.33677 0.39008 1.13236 0.85948 0.94830 0.90676 1.10335 1.27668 1.05910 0.33559 0.48754 0.31840 1.15937 0.83077 0.83108 0.79342 0.87389 0.98025 1.15648 0.05619 0.07949 0.38998 1.15922 0.83092 0.82216 0.77505 0.91243 0.96412 1.17894 0.09775 0.09824 0.41071 1.15919 0.83097 0.82526 0.70832 0.98894 0.97892 1.13191 0.10232 0.09756 0.41369 1.17441 0.81404 0.73477 0.60037 0.92787 0.75810 0.89073 0.14164 -0.01403 0.02268 1.17427 0.81418 0.72137 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-0.000047806 0.000008700 -0.000005729 -0.000012098 0.000027609 0.000005709 -0.000004844 -0.000012160 -0.000131319 -0.000093706 0.000101365 0.000230950 -0.000063981 -0.000025179 -0.000191138 -0.000143324 -0.000085810 0.000015124 -0.000013359 -0.000049647 0.000088239 0.000036226 0.000037721 0.000061649 0.000024622 -0.000002497 -0.000050380 -0.000028902 -0.000022941 -0.000041230 0.000002080 0.000007217 0.000000892 0.000002806 0.000019084 -0.000038497 0.000041916 -0.000041136 -0.000006583 0.000000335 -0.000003777 0.000008850 -0.000003506 0.000002709 0.000005326 -0.000009856 -0.000012220 -0.000001979 -0.000013178 0.000015813 0.000000991 -0.000008248 -0.000002092 0.000001754 0.000013427 -0.000017643 0.000018241 0.000007869 -0.000008065 0.000005034 -0.000005371 0.000005390 0.000000604 0.000000236 -0.000009545 -0.000007967 -0.000003476 0.000005272 -0.000024426 0.000020536 0.000021446 -0.000003050 -0.000010690 0.000045621 -0.000003081 0.000001494 -0.000010104 -0.000000627 0.000008803 0.000023807 -0.000004215 0.000000905 0.000001688 -0.000004314 -0.000001484 0.000003573 0.000073271 0.000006127 -0.000044045 0.000002783 0.000004580 0.000006146 270.17879999999985 AuxInfo=1/0/N:21,12,19,20,10,11,17,18,8,9,16,15,7,14,13,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.3,15.3,20.1,21.1/rA:40O1O1ONNNCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s7;s8;s9;s10s11;s1s4s6;s2s5s6;s5;s3s6;s15;s15;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000215087 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H19N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17879999999985 0 1 AuxInfo=1/0/N:21,12,19,20,10,11,17,18,8,9,16,15,7,14,13,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.3,15.3,20.1,21.1/rA:40O1O1ONNNCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s7;s8;s9;s10s11;s1s4s6;s2s5s6;s5;s3s6;s15;s15;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3388.inp" -scrdir="/scratch/" chk=000215087-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 000215087 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000598 0.000139 0.076873 0.027199 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.128852e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1732.9412941344 248 580 248 77 77 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 40 40 40 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 0 270.17879999999985 AuxInfo=1/0/N:21,12,19,20,10,11,17,18,8,9,16,15,7,14,13,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.3,15.3,20.1,21.1/rA:40O1O1ONNNCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s7;s8;s9;s10s11;s1s4s6;s2s5s6;s5;s3s6;s15;s15;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717448 0.000000 4.043918 3.043924 0.000000 2.399209 3.561492 4.513245 0.000000 3.536734 2.410154 4.229040 1.447785 0.000000 2.393972 2.381721 2.420626 2.252978 2.237674 0.000000 3.042813 4.834421 5.659042 1.503598 2.535580 3.616345 0.000000 3.205418 6.056719 6.662841 2.499959 3.786607 4.514095 1.545927 0.000000 3.324791 5.266624 5.522547 2.533210 3.327877 4.016372 1.549037 2.565195 0.000000 4.522605 7.350263 7.939245 3.865931 5.010150 5.923877 2.536116 1.548306 2.988364 0.000000 4.609585 6.718971 7.016233 3.889657 4.676766 5.557647 2.541153 2.993356 1.548783 2.552344 0.000000 4.726351 7.653578 7.857710 4.376817 5.461813 6.188450 2.971068 2.558604 2.555527 1.547877 1.547266 0.000000 1.256218 3.559486 3.555086 1.415765 2.313985 1.417745 2.544828 3.197306 3.061162 4.616249 4.525549 4.929654 0.000000 3.554700 1.261174 3.003749 2.330517 1.412396 1.407074 3.661321 4.830316 4.177471 6.157137 5.663771 6.488536 2.346722 0.000000 4.825365 3.052720 5.483487 2.506219 1.432579 3.593218 3.141957 4.294660 4.112768 5.320316 5.176996 5.950294 3.648197 2.522112 0.000000 3.044716 2.934496 1.446309 3.688736 3.650996 1.473810 4.984932 5.772413 5.176440 7.174384 6.708226 7.323019 2.575965 2.513197 4.952184 0.000000 5.988589 3.086519 5.833578 3.760266 2.454140 4.413416 4.320149 5.598494 5.000173 6.489815 5.985412 6.966530 4.765754 3.092658 1.417010 5.598180 0.000000 5.233441 4.296506 6.631074 2.936818 2.475631 4.482671 3.260167 3.975536 4.554411 4.893442 5.373568 5.837131 4.217049 3.662155 1.418202 5.885338 2.462002 0.000000 7.244072 4.341443 7.204275 4.925905 3.742693 5.760434 5.303643 6.441213 6.071408 7.172776 6.845515 7.761007 6.043533 4.446960 2.439591 6.945553 1.410686 2.827000 0.000000 6.638986 5.271485 7.863440 4.334787 3.758842 5.817715 4.483385 5.100217 5.704614 5.770988 6.310129 6.762603 5.625992 4.862434 2.443324 7.182938 2.832105 1.410866 2.443646 0.000000 7.531027 5.297812 8.119494 5.165190 4.258465 6.362723 5.377135 6.237808 6.378277 6.863280 6.991682 7.673283 6.411686 5.187202 2.826007 7.649157 2.455659 2.452485 1.414614 1.413960 0.000000 4.080770 4.959861 6.291025 2.092169 2.583678 4.245639 1.106834 2.164863 2.171334 2.777721 2.785497 3.343719 3.401800 3.928160 2.654412 5.687207 3.726459 2.596024 4.509094 3.630042 4.474702 0.000000 2.511761 6.218444 6.342292 2.743349 4.175272 4.327740 2.173206 1.105002 2.834744 2.190339 3.405078 2.844525 2.916367 4.958326 4.954966 5.393213 6.278497 4.785198 7.247350 6.006822 7.138887 3.075703 0.000000 3.647824 6.118840 7.041160 2.714418 3.869102 4.723184 2.182958 1.107087 3.518729 2.197880 3.993305 3.521769 3.513170 4.940540 4.153594 6.008446 5.523669 3.528955 6.231893 4.570221 5.841374 2.486754 1.781403 0.000000 3.824320 4.719576 5.100328 2.766811 3.072716 3.887028 2.187671 3.519471 1.107317 3.989082 2.196372 3.518333 3.301113 3.800101 3.829980 5.003371 4.446318 4.564792 5.568281 5.654652 6.094563 2.497756 3.837857 4.349833 0.000000 2.670897 5.434515 5.094253 2.781449 3.758289 3.796072 2.177137 2.829894 1.106944 3.391948 2.184647 2.830822 2.768389 4.311842 4.800605 4.735440 5.741049 5.297806 6.917077 6.550311 7.272556 3.082547 2.650451 3.834348 1.788896 0.000000 5.004271 8.219104 8.697682 4.672601 5.902090 6.650098 3.494456 2.181237 3.990532 1.106441 3.514075 2.193022 5.283717 7.000664 6.214818 7.832082 7.443951 5.648423 8.083290 6.472867 7.658973 3.787305 2.506407 2.533524 5.035552 4.214698 0.000000 5.314663 7.493835 8.458650 4.182013 5.092602 6.380940 2.819042 2.187615 3.405665 1.110325 2.832844 2.181414 5.185987 6.377835 5.103019 7.731037 6.168619 4.521650 6.658843 5.171846 6.223369 2.603434 3.103172 2.509942 4.226037 4.078168 1.779146 0.000000 5.390369 6.845482 7.557719 4.202747 4.748033 6.025257 2.821950 3.409332 2.186280 2.833395 1.110005 2.182064 5.099895 5.879272 4.944603 7.279254 5.609270 5.056312 6.287308 5.789723 6.368904 2.610222 4.087887 4.228885 2.507059 3.098752 3.843318 2.661908 0.000000 5.137587 7.236031 7.214858 4.705100 5.413277 6.085016 3.500015 3.995904 2.183056 3.515059 1.106416 2.193868 5.147083 6.247390 6.003063 7.090286 6.681511 6.348923 7.581513 7.280464 7.853409 3.796178 4.230001 5.040123 2.532012 2.502655 4.359915 3.843121 1.778745 0.000000 5.820593 8.657429 8.904994 5.425811 6.442607 7.276947 3.973640 3.517746 3.515615 2.190679 2.190162 1.106863 6.032812 7.519847 6.805691 8.415290 7.747390 6.611334 8.427431 7.392240 8.268100 4.162864 3.853495 4.363093 4.360563 3.840692 2.536298 2.499326 2.500945 2.537554 0.000000 4.348305 7.851041 7.644707 4.585992 5.802834 6.123532 3.385137 2.833712 2.830871 2.180640 2.180268 1.108832 4.819951 6.653054 6.506269 7.096221 7.581069 6.481651 8.497452 7.531262 8.479185 4.032959 2.671550 3.848105 3.844495 2.655558 2.503060 3.093249 3.093704 2.504288 1.780875 0.000000 3.777083 2.984198 2.118756 4.249953 4.065043 2.101825 5.668449 6.380211 6.070608 7.856054 7.609465 8.165369 3.262458 2.840710 5.197191 1.107376 5.794759 6.052671 7.052343 7.272514 7.716779 6.287167 6.033835 6.442161 5.912889 5.703173 8.466075 8.364097 8.120566 8.071030 9.266686 7.974220 0.000000 2.603197 3.987387 2.060945 3.971502 4.298474 2.079573 5.114432 5.677669 5.209444 7.041468 6.673177 7.124932 2.627775 3.383738 5.668958 1.099840 6.460129 6.474802 7.815592 7.832290 8.428877 5.971625 5.102707 5.984756 5.212284 4.564307 7.594926 7.733544 7.383106 7.003115 8.213666 6.740228 1.818391 0.000000 6.070282 2.586737 5.240359 4.069143 2.669633 4.255279 4.727622 6.133462 5.133060 7.054607 6.210516 7.340117 4.841506 2.887639 2.177056 5.259723 1.092716 3.448455 2.184116 3.924739 3.449940 4.292920 6.700564 6.199536 4.396908 5.774951 8.053546 6.833027 5.914838 6.761018 8.147593 7.874024 5.500035 6.187617 0.000000 4.681270 4.734045 6.706577 2.618620 2.707159 4.378588 2.874483 3.207060 4.356455 4.224611 5.149149 5.344359 3.840934 3.886767 2.181169 5.782020 3.450771 1.094704 3.921130 2.182273 3.446738 2.432280 3.977091 2.572121 4.622365 4.985299 4.849689 3.971946 4.979610 6.189488 6.151734 5.908784 5.961551 6.211133 4.347591 0.000000 8.152111 4.820742 7.693823 5.882451 4.618907 6.519073 6.261938 7.466494 6.885923 8.150912 7.626459 8.643375 6.931564 5.147159 3.429765 7.598306 2.167465 3.922203 1.095226 3.438010 2.180052 5.469148 8.264351 7.304980 6.265031 7.733496 9.090093 7.611956 7.020310 8.274592 9.271461 9.393326 7.682518 8.528140 2.507642 5.016218 0.000000 7.176394 6.254146 8.765235 4.986254 4.641464 6.607025 4.994894 5.313569 6.305809 5.847972 6.759101 6.997500 6.274185 5.775158 3.434106 7.978806 3.927554 2.169470 3.438791 1.095472 2.180424 4.148223 6.249904 4.630397 6.403609 7.144588 6.400600 5.166408 6.217184 7.782724 7.542874 7.793059 8.036024 8.553102 5.020153 2.505899 4.347120 0.000000 4.692833 2.421922 0.994288 4.695432 4.099192 2.673528 5.894550 7.024814 5.842660 8.306143 7.340172 8.284424 3.977686 2.774822 5.185843 1.994560 5.323221 6.420588 6.642476 7.549140 7.652441 6.372023 6.843026 7.333429 5.290033 5.586660 9.124435 8.711723 7.752149 7.577535 9.318374 8.190379 2.333947 2.882910 4.631994 6.645377 7.033166 8.504055 0.000000 8.600462 6.294986 9.171388 6.235189 5.353474 7.447522 6.370378 7.150801 7.360385 7.660126 7.856130 8.500408 7.495220 6.258094 3.921028 8.716511 3.446641 3.444222 2.181966 2.181162 1.095023 5.416628 8.092775 6.704937 7.080479 8.290888 8.409204 6.923491 7.147288 8.711194 9.010103 9.361404 8.744168 9.509063 4.354950 4.351912 2.514823 2.515147 8.667407 0.000000 C15H19N3O3 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 0 270.17879999999985 AuxInfo=1/0/N:21,12,19,20,10,11,17,18,8,9,16,15,7,14,13,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.3,15.3,20.1,21.1/rA:40O1O1ONNNCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s7;s8;s9;s10s11;s1s4s6;s2s5s6;s5;s3s6;s15;s15;s17;s18;s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s18;s19;s20;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3151332 0.2928883 0.1741175 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= 13530 NPrTT= 69133 LenC2= 12101 LenP2D= 38676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.23D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -971.152781427934 -970.333076360003 0.819705067931 -971.244660855615 -0.911584495613 -971.679024962574 -0.434364106958 -971.685185169420 -0.006160206846 -971.692959679517 -0.007774510098 -971.693810259098 -0.000850579580 -971.693969927751 -0.000159668653 -971.693997350690 -0.000027422939 -971.693999347392 -0.000001996702 -971.694208657580 -0.000209310188 -971.694208893174 -0.000000235595 -971.694208898012 -0.000000004838 -971.694209106107 -0.000000208095 -971.694209112803 -0.000000006696 -971.694209113730 -0.000000000927 -971.694209113952 -0.000000000222 -971.694209113950 0.000000000001 -971.694209113964 -0.000000000014 -971.694209114 19 9.670422185792e+02 -5.731321915314e+03 2.059644193487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409907. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.98D+02 1.31D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.59D+02 3.12D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.45D-01 5.50D-02. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.45D-04 9.93D-04. 80 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.90D-08 1.74D-05. 10 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.40D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.10D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.33D-15 Solved reduced A of dimension 573 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.697 13.873 226.175 -23.648 3.576 139.783 348.424 37.198 405.640 -79.476 10.956 255.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4051.300S 2017-11-24T11:38:59.000+01:00 -18.77184 -18.76372 -18.75731 -14.09569 -14.08387 -14.06490 -10.05165 -10.04625 -9.99656 -9.97232 -9.95797 -9.92523 -9.92356 -9.92153 -9.92092 -9.91920 -9.90112 -9.89981 -9.89978 -9.89943 -9.89546 -1.02796 -0.97244 -0.95345 -0.94298 -0.87366 -0.82493 -0.78417 -0.75411 -0.70926 -0.69331 -0.67823 -0.67650 -0.65980 -0.60401 -0.59212 -0.57258 -0.55967 -0.55309 -0.54627 -0.51065 -0.50294 -0.48369 -0.47876 -0.45501 -0.44944 -0.43838 -0.41991 -0.41630 -0.40591 -0.40075 -0.39815 -0.39591 -0.39034 -0.38862 -0.37625 -0.37211 -0.36247 -0.35610 -0.34441 -0.34046 -0.33471 -0.32265 -0.31678 -0.31391 -0.30735 -0.29523 -0.28729 -0.28097 -0.27358 -0.25613 -0.25059 -0.24486 -0.24229 -0.23982 -0.23069 -0.19740 -0.06270 -0.05334 -0.03568 -0.01328 0.02964 0.05753 0.06815 0.07347 0.08231 0.08544 0.09527 0.09691 0.10086 0.10646 0.11260 0.11739 0.11967 0.12456 0.12901 0.13653 0.14595 0.14696 0.15286 0.15827 0.15970 0.16906 0.17262 0.17932 0.18332 0.18581 0.19018 0.19683 0.20184 0.20652 0.21017 0.21250 0.21494 0.21985 0.22663 0.22744 0.23730 0.26083 0.26211 0.26706 0.27095 0.27901 0.28248 0.28958 0.29472 0.29678 0.30247 0.31048 0.31565 0.32146 0.33263 0.33364 0.33899 0.34673 0.35449 0.35822 0.36317 0.36686 0.37309 0.38525 0.38954 0.39226 0.40051 0.40747 0.41621 0.42050 0.42332 0.43205 0.43984 0.44910 0.45621 0.46458 0.47250 0.47786 0.48428 0.48652 0.50560 0.52262 0.53133 0.55424 0.56985 0.57582 0.59078 0.61092 0.61836 0.62760 0.63006 0.63843 0.65197 0.65490 0.66944 0.69003 0.70368 0.70850 0.72130 0.74207 0.77785 0.79362 0.80636 0.81650 0.83542 0.84110 0.84341 0.86149 0.87520 0.88221 0.90072 0.91651 0.92143 0.93140 0.94392 0.95215 0.96657 0.97315 0.98645 0.99833 1.01210 1.01900 1.03280 1.05623 1.06219 1.09517 1.10509 1.11373 1.12081 1.13215 1.13936 1.16563 1.17442 1.17810 1.19945 1.21690 1.22189 1.25051 1.26716 1.32442 1.33270 1.37397 1.42468 1.44187 1.47594 1.52683 1.56316 1.62108 1.67120 1.71584 22.28229 22.37247 22.41182 22.47556 22.48317 22.52634 22.54452 22.58558 22.60338 22.61752 22.65378 22.66347 22.66792 22.68882 22.75748 31.45742 31.50428 31.52017 41.46906 41.53564 41.55405 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 O O O N 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 -0.252672 -0.268702 -0.427555 -0.150939 -0.249361 -0.237074 -0.050286 -0.426639 -0.417203 -0.396049 -0.399797 -0.392132 0.241109 0.235182 0.433156 -0.301471 -0.362190 -0.355509 -0.211310 -0.216229 -0.247881 0.242571 0.256432 0.198146 0.209613 0.232808 0.207149 0.191906 0.194403 0.208515 0.202053 0.202452 0.231614 0.261684 0.274795 0.263475 0.232636 0.231978 0.377187 0.234135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C C C C C C C C C C -0.252672 -0.268702 -0.050368 -0.150939 -0.249361 -0.237074 0.192284 0.027939 0.025219 0.003007 0.003121 0.012373 0.241109 0.235182 0.433156 0.191826 -0.087395 -0.092035 0.021326 0.015750 -0.013746 0.00000 3.42917119e-01 -1.78645712e+00 -6.51302162e-02 2.01697287e+02 1.38725712e+01 2.26174869e+02 -2.36477169e+01 3.57646196e+00 1.39783107e+02 -11.2805 -0.0008 -0.0005 -0.0004 6.0821 10.1372 34.4146 42.4549 52.6524 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9491 42.4326 52.6392 61.1496 73.5457 74.9252 103.7815 130.4833 173.0472 186.7983 196.3738 218.3851 237.1678 249.1350 269.2180 312.9803 332.1681 356.7231 372.1836 408.0365 414.9866 446.6877 453.7971 470.3129 498.4833 503.9713 521.7341 610.9094 623.3580 646.0161 661.9692 667.8183 694.7093 710.5618 752.7507 778.5668 787.8610 794.6419 840.3809 844.0282 854.4761 884.7761 895.0704 912.1182 921.3549 928.2546 966.7423 971.6630 987.0787 991.0021 992.7814 1013.6779 1023.8613 1044.3128 1058.9868 1074.4888 1077.9283 1083.9479 1109.8480 1118.3150 1140.6939 1159.6753 1174.3348 1187.4774 1194.3099 1213.8528 1248.7741 1259.5894 1269.6090 1284.2081 1306.4508 1309.6078 1321.3558 1329.7447 1332.8456 1338.1859 1339.9896 1342.5159 1347.5748 1359.8998 1377.0059 1389.2452 1414.2840 1446.4029 1463.4615 1464.1344 1464.7105 1467.3863 1473.9209 1484.8036 1485.1180 1592.5693 1608.8044 1641.4882 1689.3555 2965.2770 2969.2312 2977.1080 2985.7671 2995.3219 3001.6657 3007.9099 3033.6981 3036.2766 3043.5202 3053.4253 3067.6775 3121.5235 3133.1584 3143.3279 3156.6609 3168.6203 3185.7261 3521.6257 5.7801 3.8412 4.6609 3.6994 4.5415 4.8456 4.2281 6.3106 8.3355 2.9965 4.6797 1.9906 2.9894 3.7816 6.1654 3.4775 2.9060 4.8992 5.5803 2.9379 4.2844 4.4024 3.2046 2.3147 2.9898 1.2005 2.8942 6.6958 7.0990 5.2977 7.1269 7.3394 2.3796 6.7595 2.0008 3.5484 1.4549 2.4735 1.4952 1.7922 4.8193 1.8897 1.6416 1.4948 1.6678 3.1429 2.6136 1.3880 5.5583 3.3939 1.3418 2.5809 2.3958 1.8657 1.1545 2.7431 1.3619 1.8311 2.7026 2.5342 3.6397 2.5712 1.0524 1.1556 1.8063 3.3697 1.3388 1.3078 1.3861 1.6681 1.5153 1.8958 1.4135 1.7736 1.3499 1.3764 1.8285 1.5389 1.5467 1.4554 1.9262 3.6391 1.3624 2.3351 1.0867 1.1022 1.0889 1.0848 1.0862 2.3312 1.1154 6.5157 6.0539 11.0998 11.0316 1.0643 1.0639 1.0618 1.0602 1.0627 1.0664 1.0845 1.0975 1.0946 1.1032 1.1035 1.1010 1.0995 1.0853 1.0892 1.0940 1.0990 1.0970 1.0657 0.0039 0.0041 0.0076 0.0082 0.0145 0.0160 0.0268 0.0633 0.1471 0.0616 0.1063 0.0559 0.0991 0.1383 0.2633 0.2007 0.1889 0.3673 0.4554 0.2882 0.4347 0.5175 0.3888 0.3017 0.4377 0.1796 0.4642 1.4723 1.6253 1.3026 1.8400 1.9285 0.6766 2.0108 0.6680 1.2673 0.5321 0.9203 0.6221 0.7522 2.0731 0.8716 0.7749 0.7327 0.8342 1.5956 1.4392 0.7721 3.1908 1.9638 0.7792 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