Gaussian 09 GINC-KIMIK2027 CBGUSER 000210808 EM64L-G09RevD.01 20-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 270.24499999999983 0 1 AuxInfo=1/0/N:14,15,19,9,10,13,11,12,18,7,8,6,17,16,20,5,4,3,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:39SO1NN2NC3C3C3CCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s7;s8;s11s12;s9;s10;s2s3;s1s16;s4s17;s18;s1s4s5;s9;s9;s10;s10;s11;s12;s3;s13;s14;s14;s14;s15;s15;s15;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21589.inp" -scrdir="/scratch/" chk=000210808.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 000210808 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 32 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 31.9720718 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 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 18 19 19 19 17 20 16 6 16 27 18 20 20 38 39 7 8 9 11 10 12 14 21 22 15 23 24 13 25 13 26 28 29 30 31 32 33 34 17 18 19 35 36 37 1.7353 1.7917 1.2238 1.4464 1.4027 1.0182 1.4088 1.338 1.3677 1.008 1.0142 1.4122 1.4152 1.5046 1.4044 1.5064 1.4004 1.5274 1.1152 1.1094 1.5284 1.1107 1.11 1.3944 1.0891 1.3963 1.0883 1.0888 1.096 1.0955 1.0963 1.0951 1.0957 1.0975 1.4635 1.3852 1.4762 1.1018 1.1106 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 16 18 20 20 38 3 3 7 6 6 9 6 6 10 7 7 7 14 14 21 8 8 8 15 15 23 7 7 13 8 8 13 11 11 12 9 9 9 29 29 30 10 10 10 32 32 33 2 2 3 1 1 16 4 4 17 18 18 18 35 35 36 1 1 4 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 16 27 27 20 38 39 39 7 8 8 9 11 11 10 12 12 14 21 22 21 22 22 15 23 24 23 24 24 13 25 25 13 26 26 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 17 17 16 18 18 17 19 19 35 36 37 36 37 37 4 5 5 89.8454 123.4089 114.3974 121.8945 111.6329 119.9616 118.4418 115.9273 121.2996 117.9231 120.7412 122.8094 118.5552 118.6353 121.8688 119.1033 119.0276 111.8859 109.6596 110.3567 110.5264 109.6436 104.5199 111.4698 109.8707 110.7306 109.6285 110.3823 104.5339 120.9654 119.4204 119.6141 120.4778 119.7444 119.777 120.151 119.9503 119.8986 111.4168 111.008 111.4707 107.7674 107.4608 107.5233 111.9734 111.1471 111.1764 107.7153 107.0155 107.5911 121.3551 123.0658 115.5647 123.084 110.6073 126.2705 115.1566 118.1725 126.6708 112.0428 111.3655 111.2601 107.9063 106.6818 107.3317 112.7525 121.001 126.1296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 16 16 27 27 6 6 27 27 20 20 18 18 38 38 39 39 3 3 8 8 3 3 7 7 6 6 6 11 11 11 6 6 9 9 6 6 6 12 12 12 6 6 10 10 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 25 25 8 8 26 26 2 2 3 3 1 1 16 16 4 4 4 17 17 17 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 20 20 6 6 6 6 16 16 16 16 18 18 20 20 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 18 4 5 7 8 7 8 2 17 2 17 17 19 1 5 1 4 1 4 9 11 9 11 10 12 10 12 14 21 22 14 21 22 13 25 13 25 15 23 24 15 23 24 13 26 13 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 11 28 11 28 1 18 1 18 4 19 4 19 35 36 37 35 36 37 178.4799 0.5993 -0.6939 175.6061 -66.2651 115.906 119.9215 -57.9074 6.588 -174.75 179.95 -1.388 -0.1174 179.7781 0.5826 -175.4904 21.0377 -163.1878 173.4351 -10.7904 2.596 -177.2579 -179.6359 0.5101 -2.9189 176.8974 179.2395 -0.9442 -75.1156 47.8938 162.5093 104.7382 -132.2523 -17.6369 0.0957 179.9777 -179.7645 0.1176 88.9772 -149.2896 -34.3223 -90.8392 30.894 145.8612 0.7775 -179.5482 -179.4009 0.2734 -57.6582 -177.7743 62.3826 179.8251 59.709 -60.1341 65.1231 -54.9929 -174.8361 -59.9732 179.5035 59.6778 178.1534 57.63 -62.1956 63.5245 -56.9989 -176.8246 -0.2603 179.8703 179.8579 -0.0115 -0.1853 179.6842 -179.8595 0.01 -159.8165 17.7227 21.5469 -160.9138 -0.4122 179.7026 -178.2096 1.9053 40.7465 161.7161 -78.584 -139.3714 -18.4019 101.298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11674 LenP2D= 36662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.98D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00340 0.00387 0.00388 0.00499 0.00692 0.00763 0.01289 0.01466 0.01497 0.01517 0.01562 0.01644 0.01711 0.01811 0.01985 0.02011 0.02082 0.02104 0.02122 0.02133 0.02151 0.02335 0.02860 0.02995 0.04161 0.04174 0.05351 0.05429 0.05450 0.05534 0.05558 0.05616 0.05722 0.07253 0.07713 0.09421 0.09470 0.12952 0.12954 0.13755 0.15358 0.15897 0.15982 0.15997 0.15998 0.16000 0.16002 0.16006 0.16008 0.16010 0.16042 0.16072 0.16143 0.16242 0.18415 0.21943 0.22080 0.22305 0.22524 0.23495 0.24672 0.24925 0.24985 0.25036 0.25114 0.25160 0.25458 0.25959 0.27537 0.29400 0.29654 0.29898 0.31712 0.31947 0.32088 0.32524 0.32581 0.32626 0.32671 0.33441 0.33485 0.33973 0.34120 0.34150 0.34175 0.34198 0.34367 0.34583 0.34915 0.34984 0.35098 0.35756 0.36210 0.38700 0.40385 0.41556 0.43138 0.43980 0.44744 0.45287 0.45310 0.45715 0.46197 0.46566 0.47903 0.50126 0.51657 0.52602 0.57246 0.87719 RFO step: Lambda=-2.83889037D-08. 1 2 0.00053802 0.00000019 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.48999 3.48160 2.40712 2.72481 2.64918 1.93451 2.65220 2.50447 2.59203 1.91891 1.92418 2.69652 2.69844 2.87628 2.67882 2.87967 2.67447 2.93445 2.08598 2.09076 2.93739 2.08929 2.09129 2.66600 2.07231 2.66517 2.07264 2.07052 2.08897 2.08923 2.08679 2.09249 2.08879 2.08754 2.79791 2.64338 2.84312 2.08843 2.07541 2.08948 1.51084 2.19332 2.02647 2.04252 1.96937 2.13373 2.05694 2.09246 2.11269 2.05224 2.11770 2.14462 2.05676 2.08099 2.12002 2.07268 2.09048 1.97328 1.91991 1.89329 1.91562 1.89662 1.86147 1.97634 1.90114 1.92193 1.89027 1.91027 1.85998 2.12299 2.06866 2.09145 2.10853 2.07772 2.09673 2.08732 2.09717 2.09869 1.93848 1.92712 1.93932 1.88765 1.88660 1.88275 1.95911 1.93478 1.93111 1.87735 1.86812 1.89043 2.13322 2.13608 2.01388 2.12283 1.91805 2.24230 2.02298 2.05145 2.20870 1.91382 1.93687 1.91192 1.92758 1.86845 1.90387 2.00335 2.10399 2.17576 3.12941 -0.01677 0.01425 -3.14061 -1.06992 2.10699 2.29732 -0.80896 -0.00202 -3.13993 2.91208 -0.22584 -0.00667 -3.13716 -0.00763 -3.13533 0.01687 -3.13937 -3.11323 0.01372 -0.03449 -3.13238 3.07045 -0.02743 -0.02161 3.11410 -3.12778 0.00793 -1.23486 0.91347 2.94344 1.86244 -2.27242 -0.24244 0.02689 -3.12892 -3.07264 0.05473 1.47960 -2.69929 -0.66545 -1.65606 0.44825 2.48208 0.01316 3.13290 -3.13421 -0.01447 -1.03959 -3.13358 1.06120 3.09290 0.99890 -1.08949 1.06339 -1.03060 -3.11899 -1.05582 3.12748 1.02979 3.11691 1.01702 -1.08067 1.09567 -1.00422 -3.10191 -0.00675 3.13789 -3.13394 0.01071 -0.01388 3.12466 -3.13339 0.00515 2.90811 -0.22797 -0.23717 2.90993 0.01726 -3.13658 -3.12932 0.00002 0.97728 3.11151 -1.06842 -2.15189 -0.01766 2.08559 -0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 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-0.00015 -0.00012 -0.00014 -0.00019 -0.00016 -0.00018 0.00001 -0.00002 -0.00010 -0.00012 0.00005 0.00007 -0.00001 0.00001 0.00042 0.00094 0.00055 0.00107 -0.00010 -0.00027 -0.00057 -0.00075 0.00142 0.00125 0.00143 0.00160 0.00144 0.00161 3.48992 3.48173 2.40707 2.72475 2.64912 1.93451 2.65221 2.50444 2.59198 1.91886 1.92416 2.69653 2.69839 2.87622 2.67876 2.87963 2.67446 2.93448 2.08596 2.09075 2.93742 2.08928 2.09128 2.66598 2.07230 2.66511 2.07263 2.07051 2.08895 2.08921 2.08678 2.09246 2.08876 2.08752 2.79792 2.64331 2.84314 2.08844 2.07541 2.08945 1.51088 2.19345 2.02648 2.04249 1.96941 2.13369 2.05685 2.09259 2.11266 2.05229 2.11767 2.14456 2.05679 2.08101 2.12002 2.07268 2.09046 1.97307 1.92003 1.89338 1.91560 1.89665 1.86146 1.97625 1.90118 1.92195 1.89032 1.91022 1.86001 2.12297 2.06870 2.09144 2.10853 2.07771 2.09675 2.08733 2.09715 2.09870 1.93847 1.92711 1.93929 1.88768 1.88661 1.88277 1.95900 1.93477 1.93112 1.87739 1.86818 1.89045 2.13314 2.13608 2.01396 2.12280 1.91803 2.24234 2.02301 2.05139 2.20873 1.91382 1.93683 1.91189 1.92747 1.86847 1.90404 2.00325 2.10402 2.17583 3.12990 -0.01672 0.01424 -3.14024 -1.07010 2.10704 2.29656 -0.80949 -0.00197 -3.14001 2.91272 -0.22532 -0.00658 -3.13691 -0.00767 -3.13576 0.01557 -3.14025 -3.11472 0.01264 -0.03437 -3.13197 3.07034 -0.02726 -0.02191 3.11375 -3.12785 0.00781 -1.23526 0.91297 2.94306 1.86175 -2.27320 -0.24311 0.02678 -3.12894 -3.07247 0.05500 1.47995 -2.69890 -0.66499 -1.65566 0.44868 2.48259 0.01316 3.13297 -3.13425 -0.01444 -1.03924 -3.13325 1.06155 3.09326 0.99925 -1.08914 1.06376 -1.03025 -3.11864 -1.05593 3.12739 1.02968 3.11677 1.01690 -1.08081 1.09548 -1.00438 -3.10209 -0.00674 3.13788 -3.13403 0.01059 -0.01383 3.12473 -3.13340 0.00516 2.90853 -0.22703 -0.23663 2.91100 0.01717 -3.13685 -3.12989 -0.00072 0.97870 3.11277 -1.06700 -2.15029 -0.01622 2.08720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.002523 0.000538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.286022e-08 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 18 19 19 19 17 20 16 6 16 27 18 20 20 38 39 7 8 9 11 10 12 14 21 22 15 23 24 13 25 13 26 28 29 30 31 32 33 34 17 18 19 35 36 37 1.8468 1.8424 1.2738 1.4419 1.4019 1.0237 1.4035 1.3253 1.3716 1.0154 1.0182 1.4269 1.428 1.5221 1.4176 1.5239 1.4153 1.5528 1.1039 1.1064 1.5544 1.1056 1.1067 1.4108 1.0966 1.4103 1.0968 1.0957 1.1054 1.1056 1.1043 1.1073 1.1053 1.1047 1.4806 1.3988 1.5045 1.1051 1.0983 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 6 16 18 20 20 38 3 3 7 6 6 9 6 6 10 7 7 7 14 14 21 8 8 8 15 15 23 7 7 13 8 8 13 11 11 12 9 9 9 29 29 30 10 10 10 32 32 33 2 2 3 1 1 16 4 4 17 18 18 18 35 35 36 1 1 4 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 16 27 27 20 38 39 39 7 8 8 9 11 11 10 12 12 14 21 22 21 22 22 15 23 24 23 24 24 13 25 25 13 26 26 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 17 17 16 18 18 17 19 19 35 36 37 36 37 37 4 5 5 86.5648 125.6679 116.1082 117.0279 112.8367 122.2536 117.8538 119.8893 121.0481 117.5849 121.3352 122.8777 117.8436 119.2321 121.4681 118.7555 119.7755 113.0606 110.0029 108.4774 109.7572 108.6682 106.6543 113.2362 108.9273 110.1186 108.3044 109.4502 106.5689 121.6384 118.5253 119.8313 120.8096 119.0448 120.1337 119.5946 120.1593 120.2459 111.0666 110.416 111.115 108.1543 108.0943 107.8736 112.2486 110.8549 110.6442 107.5641 107.0353 108.3137 122.2244 122.3883 115.3869 121.629 109.896 128.4744 115.908 117.5395 126.5491 109.6541 110.9744 109.5447 110.442 107.0545 109.0838 114.7833 120.55 124.6619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 17 17 16 16 27 27 6 6 27 27 20 20 18 18 38 38 39 39 3 3 8 8 3 3 7 7 6 6 6 11 11 11 6 6 9 9 6 6 6 12 12 12 6 6 10 10 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 25 25 8 8 26 26 2 2 3 3 1 1 16 16 4 4 4 17 17 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 17 17 20 20 6 6 6 6 16 16 16 16 18 18 20 20 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 16 18 4 5 7 8 7 8 2 17 2 17 17 19 1 5 1 4 1 4 9 11 9 11 10 12 10 12 14 21 22 14 21 22 13 25 13 25 15 23 24 15 23 24 13 26 13 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 11 28 11 28 1 18 1 18 4 19 4 19 35 36 37 35 36 179.3019 -0.961 0.8166 -179.9437 -61.3018 120.7217 131.6267 -46.3498 -0.1159 -179.905 166.8496 -12.9395 -0.382 -179.7462 -0.437 -179.641 0.9665 -179.8728 -178.3749 0.7859 -1.9763 -179.472 175.924 -1.5717 -1.2382 178.4249 -179.2086 0.4545 -70.7522 52.3377 168.647 106.7102 -130.1998 -13.8906 1.5408 -179.274 -176.0491 3.1361 84.7748 -154.6577 -38.1274 -94.885 25.6826 142.2129 0.7539 179.5021 -179.5771 -0.8289 -59.5642 -179.541 60.8025 177.2098 57.233 -62.4234 60.928 -59.0488 -178.7052 -60.4938 179.1914 59.0026 178.5859 58.2711 -61.9177 62.7773 -57.5374 -177.7262 -0.3868 179.7881 -179.5615 0.6134 -0.7951 179.0298 -179.5298 0.2952 166.6223 -13.062 -13.589 166.7268 0.989 -179.7128 -179.2969 0.0013 55.9938 178.2764 -61.2162 -123.2944 -1.0117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24499999999983 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AuxInfo=1/0/N:14,15,19,9,10,13,11,12,18,7,8,6,17,16,20,5,4,3,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:39SO1NN2NC3C3C3CCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s7;s8;s11s12;s9;s10;s2s3;s1s16;s4s17;s18;s1s4s5;s9;s9;s10;s10;s11;s12;s3;s13;s14;s14;s14;s15;s15;s15;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089812 0.000000 3.083569 2.343556 0.000000 2.682890 4.418111 4.779473 0.000000 2.800851 6.267205 5.815205 2.388635 0.000000 4.484289 2.923384 1.441906 6.183061 7.244443 0.000000 5.364393 3.237923 2.497520 6.940565 8.100918 1.426939 0.000000 5.264825 3.991646 2.454589 7.030532 7.963856 1.427951 2.488871 0.000000 5.260762 3.149637 2.997485 6.612494 7.822453 2.590531 1.522064 3.899561 0.000000 5.022044 4.551698 2.891350 6.756864 7.494147 2.575466 3.890636 1.523857 5.164596 0.000000 6.714961 4.432228 3.770691 8.325070 9.478018 2.436223 1.417570 2.832029 2.536442 4.355787 0.000000 6.636223 5.012112 3.748564 8.403330 9.362218 2.446724 2.850970 1.415267 4.370829 2.543055 2.438164 0.000000 7.266462 5.197491 4.266081 8.978387 10.046865 2.824915 2.469397 2.456975 3.847751 3.846871 1.410784 1.410346 0.000000 4.864094 4.071417 3.344601 6.549242 7.332151 3.284395 2.565078 4.562573 1.552847 5.660291 3.543307 5.145396 4.739377 0.000000 4.852832 5.543093 3.454431 6.980907 7.208489 3.393461 4.660747 2.570466 5.803685 1.554401 5.171425 3.451539 4.691003 5.899761 0.000000 2.910468 1.273794 1.401887 3.803610 5.317240 2.530152 3.228959 3.591846 3.267102 3.926988 4.564013 4.831288 5.229959 3.770162 4.643532 0.000000 1.846822 2.415607 2.436636 2.375291 3.879264 3.817692 4.588964 4.759675 4.437441 4.748351 5.963269 6.098574 6.610571 4.558906 5.157366 1.480592 0.000000 2.669409 3.043293 3.770539 1.403482 3.589917 5.086415 5.778109 5.995186 5.489197 5.896790 7.134692 7.315419 7.812982 5.676268 6.374083 2.593441 1.398815 0.000000 4.149684 3.050256 4.577292 2.487154 4.867849 5.677130 6.208764 6.579912 5.871353 6.592034 7.469597 7.786089 8.179366 6.358878 7.340733 3.216324 2.593609 1.504517 0.000000 1.842384 4.902257 4.622252 1.325307 1.371641 6.063831 6.899761 6.851680 6.635547 6.493766 8.286904 8.248694 8.886841 6.317749 6.426591 3.990311 2.529302 2.273761 3.655215 0.000000 4.883262 2.288510 2.868717 5.833368 7.284354 2.853901 2.164398 4.231487 1.103855 5.329863 3.313712 4.900103 4.541722 2.188308 6.088123 2.646005 3.767471 4.644419 4.873249 6.034287 0.000000 6.338148 3.917679 4.060539 7.558722 8.841091 3.465747 2.146665 4.633199 1.106381 6.012694 2.586555 4.823021 3.995855 2.176064 6.717332 4.260485 5.449042 6.404653 6.626253 7.652296 1.772740 0.000000 6.048131 5.312967 3.916980 7.627942 8.414048 3.432983 4.617544 2.153481 5.995120 1.105604 4.821099 2.640262 4.032063 6.616751 2.172095 4.846823 5.696588 6.751864 7.318999 7.428526 6.172317 6.746290 0.000000 4.424610 3.958496 2.602060 5.855678 6.747755 2.755753 4.148659 2.169552 5.235717 1.106661 4.855716 3.377073 4.565070 5.778977 2.187799 3.313855 3.981872 5.000216 5.652204 5.703714 5.170916 6.151363 1.773381 0.000000 7.491517 5.039035 4.658116 9.017304 10.215856 3.428071 2.167210 3.928647 2.709925 5.452395 1.096618 3.432132 2.175333 3.696044 6.232727 5.311210 6.698196 7.810634 8.058899 9.021744 3.550699 2.297009 5.895475 5.932465 0.000000 7.363437 5.920350 4.623147 9.139681 10.020940 3.439309 3.947755 2.170982 5.467478 2.728914 3.434411 1.096795 2.178335 6.202454 3.530489 5.710849 6.906373 8.095964 8.566761 8.955230 5.980470 5.896822 2.400480 3.670925 4.341243 0.000000 2.570225 3.223388 1.023701 4.674503 5.317926 2.103856 3.277319 2.713259 3.807171 2.714752 4.459136 4.071938 4.784986 3.821790 2.838789 2.077871 2.549991 3.916285 4.967086 4.262945 3.774016 4.891161 3.809605 2.446663 5.388792 4.810957 0.000000 8.354486 6.198632 5.361726 10.065859 11.137870 3.920548 3.457881 3.448888 4.713480 4.720797 2.178072 2.178605 1.095671 5.593424 5.516043 6.304800 7.699003 8.885028 9.196598 9.982304 5.452067 4.664915 4.723505 5.503150 2.506789 2.512868 5.863057 0.000000 5.601384 5.011963 3.985093 7.513295 8.109019 3.648521 2.836523 4.714109 2.206214 5.877206 3.445175 5.068914 4.543649 1.105438 5.972340 4.666744 5.491981 6.681787 7.417244 7.169511 3.111599 2.534160 6.780016 6.188957 3.487705 6.069247 4.340688 5.272685 0.000000 5.223550 4.493194 4.171296 6.630311 7.421828 4.282419 3.515892 5.614454 2.198039 6.681307 4.450841 6.208881 5.729694 1.105574 6.919200 4.306222 4.901595 5.835080 6.443664 6.460601 2.516226 2.512237 7.653371 6.708468 4.424867 7.277849 4.652486 6.537352 1.790495 0.000000 3.843843 3.869342 2.735487 5.753624 6.346630 3.058519 2.846289 4.306523 2.205953 5.158095 4.022887 5.135526 5.030434 1.104280 5.228627 3.242945 3.806514 5.002791 5.895676 5.381264 2.559222 3.103366 6.194395 5.196955 4.424172 6.143353 2.993199 5.983363 1.788768 1.786376 0.000000 3.983796 5.242461 2.983534 6.329144 6.390370 3.224502 4.443206 2.868327 5.358922 2.223881 5.172005 3.926743 4.972623 5.216872 1.107300 4.190569 4.543231 5.815431 6.927128 5.653918 5.632851 6.341451 3.112796 2.578081 6.182787 4.252597 2.168637 5.885582 5.324170 6.178327 4.424545 0.000000 5.112496 6.186462 4.224598 7.091030 7.154388 4.360977 5.690146 3.523913 6.798727 2.204827 6.229518 4.385288 5.695235 6.878876 1.105341 5.249990 5.546257 6.631898 7.621109 6.498286 6.990249 7.743863 2.509181 2.522796 7.302831 4.300261 3.514114 6.480821 7.001467 7.861106 6.131166 1.785104 0.000000 5.741634 6.304641 4.169044 7.993680 8.141605 3.800966 4.865146 2.831213 6.088695 2.201651 5.117251 3.286276 4.462585 6.129958 1.104681 5.468277 6.094351 7.365748 8.325006 7.395268 6.546842 6.903293 2.529425 3.108111 6.125976 3.191165 3.636927 5.138241 6.003421 7.191575 5.565509 1.778522 1.791494 0.000000 4.710496 3.857472 5.275968 2.749441 5.058739 6.368264 7.030712 7.103076 6.839653 6.921437 8.245488 8.318581 8.830312 7.371404 7.687198 3.992202 3.312088 2.145554 1.105149 3.979091 5.863443 7.605855 7.544440 5.897208 8.893232 9.003724 5.575215 9.834122 8.407407 7.512431 6.862711 7.365819 7.827551 8.721341 0.000000 4.520650 2.255601 4.173380 3.411223 5.728890 5.064748 5.491318 5.968117 5.217364 6.141875 6.666094 7.070107 7.376831 5.938793 7.072004 2.801874 2.732482 2.157004 1.098261 4.430184 4.198763 5.895346 6.814128 5.262108 7.222399 7.867194 4.754999 8.354343 6.980355 6.091889 5.617131 6.754085 7.453798 7.999748 1.809794 0.000000 4.698402 3.697547 5.334532 2.784402 5.091946 6.420756 6.778462 7.445086 6.209503 7.570080 8.050673 8.618851 8.889346 6.608723 8.278605 3.954018 3.291163 2.144578 1.105706 4.002954 5.162537 6.872160 8.336392 6.672822 8.529816 9.458269 5.753884 9.894195 7.702498 6.506991 6.219248 7.787528 8.602261 9.236005 1.777836 1.795225 0.000000 2.941563 6.799231 6.012713 3.303406 1.015446 7.396528 8.274907 8.050489 8.047553 7.539796 9.618115 9.425875 10.138582 7.407680 7.047428 5.738019 4.391943 4.369133 5.738443 2.097413 7.634846 9.084484 8.473416 6.900606 10.369973 10.049263 5.382417 11.215151 8.075946 7.537630 6.369175 6.171911 6.961278 7.909144 5.975699 6.525958 6.003742 0.000000 3.732733 6.865635 6.663216 2.608076 1.018233 8.103151 8.937718 8.836856 8.602895 8.348584 10.327964 10.242283 10.921251 8.162154 8.129546 6.028651 4.553718 3.976001 5.042920 2.055061 7.984834 9.591867 9.233253 7.539682 11.047046 10.900293 6.229917 12.015670 8.984855 8.178776 7.217872 7.352048 8.030268 9.089989 5.096792 6.014225 5.137152 1.760235 0.000000 0.5244290 0.1804761 0.1625012 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= 239 239 239 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11641 LenP2D= 36434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.38D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.88002347544 -1218.23551587122 0.644507604221 -1218.91517345667 -0.679657585455 -1219.18492702111 -0.269753564442 -1219.33878447611 -0.153857454993 -1219.37653050844 -0.037746032333 -1219.38000371767 -0.003473209230 -1219.38116144380 -0.001157726125 -1219.38130912511 -0.000147681312 -1219.38132407183 -0.000014946724 -1219.38132807083 -0.000003999000 -1219.38145772357 -0.000129652739 -1219.38145793038 -0.000000206808 -1219.38145792326 0.000000007113 -1219.38145821126 -0.000000287995 -1219.38145824282 -0.000000031565 -1219.38145824406 -0.000000001240 -1219.38145824417 -0.000000000108 -1219.38145824419 -0.000000000016 -1219.38145824 19 1.215153872750e+03 -6.217794737413e+03 2.103549562579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36900913e-01 -1.49330011e+00 1.15038011e+00 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 16 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 -0.008542981 -0.043751383 0.027956842 -0.016315072 0.039869095 -0.051702926 -0.009168087 0.000712172 -0.002795867 0.002291866 -0.003826778 0.004270223 0.006301277 -0.003679234 -0.003463481 0.005055296 -0.001643587 0.001240258 0.001291015 0.007748134 -0.003488645 0.003870504 -0.003240473 -0.003434505 0.009180030 0.008629252 -0.010969109 0.005524685 -0.003098370 -0.012857083 -0.002137897 0.004190558 -0.000566758 -0.004775710 -0.002971149 -0.000593641 -0.011971184 -0.001629901 -0.000608097 0.002862254 0.002281808 0.006893356 0.000190122 -0.007192413 0.003144386 0.004873269 -0.036609499 0.046217015 -0.003656585 0.020512552 -0.013689257 0.016294622 -0.004690070 0.000402600 -0.008443414 0.017204988 -0.016091144 0.003532825 0.019940944 -0.008599622 -0.005079682 -0.001396508 0.005248656 -0.002106597 -0.003124251 0.001874791 -0.001281741 0.001478610 0.003308293 -0.000847400 0.001044901 0.003123336 -0.001252234 0.004758683 0.000085904 -0.001728139 -0.005072733 -0.001990484 0.007247902 -0.001630895 0.001537717 -0.004997427 0.000147277 -0.000832477 -0.005494008 -0.000281335 0.003404230 0.002997751 0.005919157 0.001602888 0.003608579 -0.003918173 0.000958782 0.003911293 0.003949927 0.005370227 0.003592474 -0.005677212 0.000020244 -0.004727124 -0.000191544 0.001507851 0.002799297 -0.002717638 0.001402341 0.005274636 -0.001923254 0.004773673 0.001523932 0.001981954 0.002915408 -0.003108535 -0.007986745 0.005399916 0.003410189 0.005883131 -0.000975843 0.051702926 0.011203075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.39793178681 -1219.39794876532 -0.000016978517 -1219.39794864423 0.000000121095 -1219.39794879962 -0.000000155391 -1219.39794881104 -0.000000011419 -1219.39794881287 -0.000000001833 -1219.39794881289 -0.000000000019 -1219.39794881293 -0.000000000047 -1219.39794881288 0.000000000051 -1219.39794881 9 1.214214313292e+03 -6.178200641118e+03 2.084365519190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.126091 -18.729419 -14.047375 -14.029140 -14.003035 -10.015905 -10.008259 -9.955329 -9.939395 -9.939326 -9.910490 -9.907683 -9.901845 -9.898603 -9.897157 -9.894703 -9.893729 -9.882499 -9.881477 -9.874241 -7.727593 -5.749711 -5.745648 -5.738189 -0.942784 -0.913387 -0.851199 -0.848005 -0.770978 -0.736513 -0.719158 -0.701192 -0.690777 -0.661009 -0.642301 -0.622493 -0.591433 -0.571581 -0.565548 -0.544563 -0.531718 -0.523501 -0.501232 -0.492516 -0.477757 -0.450073 -0.427445 -0.415529 -0.413761 -0.398663 -0.387763 -0.386947 -0.385628 -0.377249 -0.363145 -0.359481 -0.354739 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0.604365 0.607072 0.625922 0.637787 0.654103 0.664628 0.682738 0.685681 0.712078 0.722832 0.737602 0.763608 0.769482 0.806022 0.812161 0.832407 0.848020 0.861089 0.890290 0.900602 0.908822 0.911833 0.929625 0.933473 0.943358 0.963408 0.977359 1.013301 1.019594 1.047894 1.051945 1.063780 1.079299 1.085956 1.086328 1.095138 1.110641 1.114881 1.122518 1.133009 1.151207 1.158744 1.174032 1.187515 1.232535 1.244524 1.251066 1.263939 1.293689 1.297685 1.328914 1.342723 1.406584 1.450403 1.460671 1.561938 1.738020 5.088551 5.122133 5.227535 7.471453 22.323800 22.374240 22.422774 22.552792 22.574817 22.587739 22.609074 22.616494 22.642421 22.658756 22.684932 22.705401 22.717352 22.723514 22.808624 31.432877 31.522513 31.549230 41.584440 191.737829 121.095863 29.117139 22.046469 22.044569 22.045853 15.956824 15.957254 15.956528 15.955202 15.953221 15.954558 15.954799 15.957392 15.955474 15.954693 15.954632 15.957690 15.956702 15.955040 15.957709 18.392177 17.453778 17.459236 17.471431 2.425714 1.887881 2.067742 1.936329 1.565030 2.084240 1.426352 1.774662 1.487016 1.628989 1.523179 1.682614 1.658318 1.467653 1.537940 1.560673 1.505261 1.464372 1.510374 1.518574 1.552300 1.423399 1.266561 1.631058 1.352689 1.122834 1.226119 1.228964 1.431909 1.098687 1.208433 1.252805 1.104444 2.056426 1.268454 1.390463 1.271787 1.188529 1.240765 1.679056 1.134132 1.136521 1.281332 1.273690 1.430278 1.418424 1.761234 1.628888 1.947521 1.271537 2.156739 1.879454 1.614578 1.878968 1.822061 1.619777 1.544905 2.021768 2.171272 1.815717 1.915676 1.514317 1.718581 1.118399 1.296562 1.361739 1.143099 1.112694 1.108921 1.237894 1.083238 1.116666 1.164588 1.111153 1.319554 1.750170 1.219688 1.263023 0.978419 1.286748 1.085673 1.282870 1.208527 1.270320 1.470375 1.173487 1.336504 1.502976 1.603193 1.369214 1.150085 1.349112 1.349092 1.222481 1.438393 1.441377 1.285364 1.475339 1.653683 1.366987 1.450493 1.452282 1.617017 1.689051 1.562759 1.838149 1.875218 1.916178 2.047409 2.037153 1.795720 1.847229 1.790936 1.992236 2.162803 2.232628 2.533577 1.928196 2.016818 2.154294 1.961807 2.571839 2.295936 1.932915 1.864020 2.326610 3.048485 2.380273 1.878157 2.091074 1.837162 1.970716 2.279253 2.374826 2.216433 2.202479 2.410530 2.054396 2.364454 2.002844 2.135082 2.092318 2.348867 2.304863 3.398259 1.994287 2.211872 2.292595 2.356907 2.309525 2.444585 2.298057 2.495541 2.712661 2.404667 2.567662 2.554930 2.657159 2.674023 2.950000 3.150208 2.955853 3.023902 2.918076 2.923479 2.879991 2.945446 2.914286 3.093841 2.936810 2.808590 2.959948 2.533169 2.623279 2.658485 2.630616 2.664788 2.716948 2.661958 2.714926 2.812944 2.653889 2.651345 2.817693 2.884083 2.970911 2.887655 2.726329 2.907596 2.970726 2.697687 3.460949 2.782908 2.793685 3.956041 2.926175 3.975000 5.210728 13.841501 13.885395 13.872258 29.808838 57.410881 57.411860 57.399139 57.411121 57.402821 57.404940 57.401370 57.408605 57.391641 57.386312 57.390339 57.391851 57.399037 57.393177 57.385497 80.072494 80.070968 80.071453 105.843646 495.333247 1.214214313292D+03 PT7412.900S 2017-11-20T16:25:53.000+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 S 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 0.234839 -0.225228 -0.517920 -0.055036 -0.539185 0.090489 0.447059 0.429237 -0.574390 -0.565700 -0.460542 -0.444588 -0.239689 -0.702670 -0.687464 0.261180 -0.512318 0.349043 -0.794227 -0.196488 0.275129 0.209757 0.220152 0.229173 0.241326 0.241367 0.304790 0.226833 0.220364 0.220023 0.226665 0.203434 0.225567 0.232637 0.240210 0.292045 0.237767 0.320787 0.335574 0.00000 -10.01590 -10.00826 -9.95533 -9.93939 -9.93933 -9.91049 -9.90768 -9.90184 -9.89860 -9.89716 -9.89470 -9.89373 -9.88250 -9.88148 -9.87424 -7.72759 -5.74971 -5.74565 -5.73819 -0.94278 -0.91339 -0.85120 -0.84801 -0.77098 -0.73651 -0.71916 -0.70119 -0.69078 -0.66101 -0.64230 -0.62249 -0.59143 -0.57158 -0.56555 -0.54456 -0.53172 -0.52350 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0.56995 0.57691 0.57857 0.60437 0.60707 0.62592 0.63779 0.65410 0.66463 0.68274 0.68568 0.71208 0.72283 0.73760 0.76361 0.76948 0.80602 0.81216 0.83241 0.84802 0.86109 0.89029 0.90060 0.90882 0.91183 0.92963 0.93347 0.94336 0.96341 0.97736 1.01330 1.01959 1.04789 1.05195 1.06378 1.07930 1.08596 1.08633 1.09514 1.11064 1.11488 1.12252 1.13301 1.15121 1.15874 1.17403 1.18751 1.23254 1.24452 1.25107 1.26394 1.29369 1.29769 1.32891 1.34272 1.40658 1.45040 1.46067 1.56194 1.73802 5.08855 5.12213 5.22754 7.47145 22.32380 22.37424 22.42277 22.55279 22.57482 22.58774 22.60907 22.61649 22.64242 22.65876 22.68493 22.70540 22.71735 22.72351 22.80862 31.43288 31.52251 31.54923 41.58444 191.73783 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 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0.25922 1.17441 0.81413 0.75460 0.52369 0.93429 0.90339 0.77018 0.14799 -0.00538 0.22504 1.17427 0.81437 0.72565 0.68437 0.91695 0.92275 0.85732 0.22587 0.22870 0.13835 1.17428 0.81435 0.72675 0.68267 0.92170 0.89841 0.87423 0.23501 0.19818 0.15127 1.17451 0.81394 0.78682 0.23898 0.88597 0.80791 0.79936 0.11859 0.07477 0.09421 1.17438 0.81383 0.73265 0.72692 0.92275 0.85904 0.80694 0.08671 0.23739 0.07265 1.17449 0.81400 0.77454 0.31952 0.84437 0.81103 0.87771 0.04224 0.07037 -0.07871 1.17416 0.81429 0.72489 0.72197 0.97001 0.90423 0.87180 0.23792 0.18478 0.16375 1.17452 0.81416 0.77773 0.41574 0.83669 0.82925 0.85736 0.15032 0.18198 0.12302 0.50921 0.21527 0.51596 0.27746 0.51450 0.26343 0.51204 0.25884 0.51645 0.25062 0.51652 0.24927 0.49560 0.19718 0.51635 0.25970 0.51124 0.27265 0.51136 0.27224 0.51146 0.26146 0.51422 0.28371 0.51093 0.26510 0.51008 0.25920 0.50606 0.26156 0.50184 0.20421 0.50528 0.25677 0.48985 0.17705 0.48469 0.17370 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 S 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 0.155175 -0.258385 -0.511907 -0.040747 -0.564768 0.127380 0.421693 0.398190 -0.557757 -0.568166 -0.442618 -0.430825 -0.242326 -0.688603 -0.676861 0.204960 -0.433263 0.350437 -0.767793 -0.160767 0.275522 0.206582 0.222069 0.229121 0.232933 0.234209 0.307225 0.223956 0.216117 0.216403 0.227073 0.202069 0.223970 0.230712 0.232372 0.293951 0.237958 0.333099 0.341610 0.00000 9.03779141e-01 -1.44008119e+00 1.40377260e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2972 -3.6603 3.5680 5.6041 -102.0748 -120.8560 -125.3304 -6.9736 12.3631 -0.6391 14.0123 -4.7690 -9.2433 -6.9736 12.3631 -0.6391 50.3793 -18.8538 -48.7761 -22.1020 -47.2549 45.2492 33.2340 -22.2001 -13.1363 -35.6096 -5471.5755 -1863.6990 -1058.0352 -330.8802 342.8571 -29.3338 40.0770 -113.8118 -12.6205 -1313.6543 -1124.8218 -488.1112 -105.9494 -28.8319 -61.7970 0 -1219.3979488 4.792E-9 1.306E-5 10.4177819,-3.5456079,-6.8721741,-5.1846843,9.1916464,-0.4751617 C01 [X(C15H19N3O1S1)] 0.9037791 -1.4400812 1.4037726 @ -0.000031341 -0.000001854 -0.000012195 0.000006473 -0.000023562 0.000033986 -0.000028512 0.000024755 -0.000029358 -0.000013556 0.000003860 0.000022381 -0.000005530 -0.000003056 0.000016919 0.000027093 -0.000011325 -0.000000340 -0.000014653 0.000001999 -0.000000978 0.000002037 0.000004533 0.000009652 -0.000007830 -0.000000380 -0.000023547 -0.000008127 0.000010315 -0.000016729 0.000010465 -0.000003124 0.000019568 -0.000006658 0.000010546 0.000002504 0.000009590 -0.000009341 -0.000002661 -0.000004475 -0.000011767 0.000016975 0.000000783 -0.000008414 0.000017488 -0.000005712 0.000001531 0.000000336 0.000021410 -0.000005546 -0.000022587 -0.000029039 0.000001899 0.000024899 0.000012148 -0.000000409 -0.000004201 0.000071848 0.000004155 -0.000007701 0.000000112 0.000002113 0.000010883 0.000005105 0.000003250 0.000001513 0.000002277 0.000002789 -0.000005044 0.000000160 -0.000000639 0.000001144 0.000000392 -0.000002691 -0.000002144 0.000003213 0.000003650 0.000000924 0.000002866 0.000005616 0.000003723 0.000004551 0.000002913 0.000002429 0.000005630 -0.000003269 -0.000003949 -0.000002843 -0.000007042 -0.000001232 0.000000042 -0.000001656 -0.000000928 -0.000003813 0.000001198 -0.000013523 -0.000005340 0.000005808 -0.000005450 0.000004931 0.000001098 -0.000008151 -0.000002735 0.000002406 0.000001657 -0.000002258 0.000002843 0.000001994 -0.000003072 -0.000002582 0.000003004 -0.000004799 0.000013434 -0.000015559 -0.000010836 -0.000014055 -0.000015703 270.24499999999983 AuxInfo=1/0/N:14,15,19,9,10,13,11,12,18,7,8,6,17,16,20,5,4,3,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:39SO1NN2NC3C3C3CCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s7;s8;s11s12;s9;s10;s2s3;s1s16;s4s17;s18;s1s4s5;s9;s9;s10;s10;s11;s12;s3;s13;s14;s14;s14;s15;s15;s15;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000210808 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H19N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24499999999983 0 1 AuxInfo=1/0/N:14,15,19,9,10,13,11,12,18,7,8,6,17,16,20,5,4,3,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:39SO1NN2NC3C3C3CCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s7;s8;s11s12;s9;s10;s2s3;s1s16;s4s17;s18;s1s4s5;s9;s9;s10;s10;s11;s12;s3;s13;s14;s14;s14;s15;s15;s15;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27911.inp" -scrdir="/scratch/" chk=000210808-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 000210808 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 32 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 31.9720718 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 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 (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| 0.000139 0.000041 0.095426 0.027567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.2228879890 246 568 246 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 39 39 39 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 0 270.24499999999983 AuxInfo=1/0/N:14,15,19,9,10,13,11,12,18,7,8,6,17,16,20,5,4,3,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:39SO1NN2NC3C3C3CCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s7;s8;s11s12;s9;s10;s2s3;s1s16;s4s17;s18;s1s4s5;s9;s9;s10;s10;s11;s12;s3;s13;s14;s14;s14;s15;s15;s15;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089812 0.000000 3.083570 2.343556 0.000000 2.682889 4.418112 4.779473 0.000000 2.800851 6.267205 5.815205 2.388635 0.000000 4.484289 2.923384 1.441906 6.183061 7.244442 0.000000 5.364393 3.237924 2.497520 6.940565 8.100918 1.426940 0.000000 5.264825 3.991645 2.454588 7.030532 7.963855 1.427951 2.488871 0.000000 5.260762 3.149637 2.997485 6.612494 7.822452 2.590531 1.522064 3.899561 0.000000 5.022045 4.551698 2.891350 6.756864 7.494147 2.575466 3.890637 1.523857 5.164597 0.000000 6.714961 4.432227 3.770691 8.325070 9.478018 2.436223 1.417569 2.832029 2.536441 4.355788 0.000000 6.636224 5.012112 3.748564 8.403330 9.362217 2.446725 2.850970 1.415267 4.370829 2.543056 2.438164 0.000000 7.266462 5.197491 4.266080 8.978387 10.046864 2.824915 2.469397 2.456974 3.847751 3.846871 1.410784 1.410345 0.000000 4.864094 4.071417 3.344601 6.549242 7.332151 3.284395 2.565078 4.562573 1.552847 5.660292 3.543306 5.145396 4.739376 0.000000 4.852832 5.543093 3.454431 6.980906 7.208489 3.393461 4.660747 2.570466 5.803685 1.554400 5.171426 3.451539 4.691003 5.899761 0.000000 2.910468 1.273794 1.401886 3.803610 5.317240 2.530151 3.228959 3.591845 3.267101 3.926988 4.564012 4.831287 5.229958 3.770163 4.643531 0.000000 1.846822 2.415607 2.436636 2.375291 3.879264 3.817691 4.588964 4.759675 4.437441 4.748351 5.963268 6.098574 6.610570 4.558907 5.157366 1.480592 0.000000 2.669408 3.043293 3.770540 1.403482 3.589916 5.086415 5.778109 5.995186 5.489197 5.896791 7.134692 7.315420 7.812982 5.676269 6.374082 2.593442 1.398815 0.000000 4.149684 3.050256 4.577291 2.487154 4.867848 5.677129 6.208764 6.579911 5.871353 6.592035 7.469597 7.786089 8.179365 6.358878 7.340733 3.216324 2.593608 1.504516 0.000000 1.842383 4.902257 4.622252 1.325307 1.371641 6.063830 6.899761 6.851679 6.635547 6.493766 8.286904 8.248694 8.886841 6.317749 6.426591 3.990311 2.529302 2.273760 3.655214 0.000000 4.883261 2.288510 2.868716 5.833368 7.284353 2.853901 2.164398 4.231486 1.103855 5.329863 3.313711 4.900104 4.541722 2.188308 6.088123 2.646004 3.767470 4.644419 4.873249 6.034286 0.000000 6.338149 3.917679 4.060539 7.558722 8.841091 3.465748 2.146665 4.633199 1.106381 6.012695 2.586555 4.823022 3.995855 2.176064 6.717333 4.260484 5.449041 6.404653 6.626253 7.652295 1.772740 0.000000 6.048132 5.312967 3.916981 7.627942 8.414047 3.432983 4.617545 2.153481 5.995120 1.105604 4.821099 2.640261 4.032063 6.616751 2.172095 4.846823 5.696588 6.751864 7.319000 7.428526 6.172317 6.746290 0.000000 4.424610 3.958496 2.602060 5.855677 6.747754 2.755754 4.148659 2.169552 5.235717 1.106662 4.855717 3.377073 4.565070 5.778977 2.187799 3.313854 3.981872 5.000215 5.652204 5.703714 5.170916 6.151364 1.773382 0.000000 7.491517 5.039035 4.658116 9.017305 10.215856 3.428071 2.167210 3.928647 2.709925 5.452395 1.096617 3.432132 2.175333 3.696044 6.232727 5.311210 6.698196 7.810635 8.058900 9.021744 3.550700 2.297010 5.895474 5.932466 0.000000 7.363438 5.920350 4.623147 9.139681 10.020940 3.439310 3.947756 2.170982 5.467479 2.728914 3.434412 1.096795 2.178335 6.202454 3.530489 5.710849 6.906373 8.095965 8.566761 8.955230 5.980470 5.896823 2.400479 3.670925 4.341243 0.000000 2.570225 3.223388 1.023702 4.674503 5.317925 2.103856 3.277320 2.713259 3.807172 2.714753 4.459137 4.071938 4.784986 3.821790 2.838789 2.077871 2.549991 3.916285 4.967086 4.262944 3.774016 4.891161 3.809606 2.446663 5.388792 4.810958 0.000000 8.354486 6.198632 5.361726 10.065859 11.137869 3.920548 3.457881 3.448888 4.713480 4.720796 2.178073 2.178605 1.095672 5.593424 5.516043 6.304799 7.699003 8.885028 9.196598 9.982304 5.452067 4.664916 4.723504 5.503150 2.506789 2.512868 5.863057 0.000000 5.601384 5.011963 3.985093 7.513295 8.109019 3.648521 2.836523 4.714109 2.206215 5.877206 3.445175 5.068914 4.543648 1.105438 5.972339 4.666744 5.491981 6.681787 7.417244 7.169511 3.111599 2.534161 6.780016 6.188957 3.487705 6.069247 4.340687 5.272686 0.000000 5.223550 4.493194 4.171296 6.630311 7.421828 4.282418 3.515892 5.614453 2.198038 6.681307 4.450840 6.208881 5.729694 1.105574 6.919200 4.306221 4.901595 5.835080 6.443664 6.460601 2.516226 2.512237 7.653371 6.708468 4.424867 7.277849 4.652486 6.537352 1.790495 0.000000 3.843842 3.869342 2.735487 5.753624 6.346630 3.058519 2.846289 4.306523 2.205953 5.158095 4.022886 5.135527 5.030433 1.104280 5.228627 3.242944 3.806513 5.002791 5.895675 5.381264 2.559221 3.103367 6.194394 5.196955 4.424172 6.143353 2.993198 5.983364 1.788768 1.786377 0.000000 3.983796 5.242460 2.983534 6.329143 6.390369 3.224502 4.443206 2.868327 5.358921 2.223881 5.172005 3.926744 4.972622 5.216872 1.107300 4.190569 4.543231 5.815431 6.927128 5.653917 5.632850 6.341451 3.112796 2.578081 6.182787 4.252597 2.168636 5.885582 5.324170 6.178327 4.424544 0.000000 5.112497 6.186463 4.224599 7.091030 7.154388 4.360977 5.690146 3.523913 6.798728 2.204827 6.229518 4.385289 5.695235 6.878876 1.105341 5.249990 5.546257 6.631898 7.621109 6.498286 6.990249 7.743864 2.509181 2.522796 7.302831 4.300260 3.514115 6.480821 7.001467 7.861107 6.131166 1.785105 0.000000 5.741634 6.304640 4.169044 7.993679 8.141604 3.800966 4.865146 2.831214 6.088694 2.201650 5.117251 3.286277 4.462585 6.129958 1.104681 5.468277 6.094351 7.365747 8.325006 7.395267 6.546841 6.903293 2.529425 3.108111 6.125976 3.191164 3.636927 5.138241 6.003420 7.191575 5.565508 1.778522 1.791494 0.000000 4.710495 3.857471 5.275967 2.749441 5.058739 6.368263 7.030712 7.103076 6.839652 6.921437 8.245488 8.318581 8.830312 7.371404 7.687197 3.992203 3.312088 2.145554 1.105149 3.979091 5.863443 7.605854 7.544440 5.897208 8.893232 9.003724 5.575215 9.834122 8.407407 7.512431 6.862711 7.365819 7.827552 8.721341 0.000000 4.520650 2.255600 4.173380 3.411223 5.728889 5.064748 5.491318 5.968116 5.217364 6.141875 6.666093 7.070107 7.376831 5.938794 7.072003 2.801875 2.732481 2.157004 1.098261 4.430183 4.198763 5.895346 6.814128 5.262108 7.222399 7.867194 4.754998 8.354343 6.980355 6.091889 5.617130 6.754085 7.453798 7.999747 1.809793 0.000000 4.698401 3.697547 5.334531 2.784402 5.091945 6.420756 6.778462 7.445085 6.209502 7.570081 8.050672 8.618851 8.889346 6.608724 8.278605 3.954018 3.291162 2.144578 1.105706 4.002953 5.162537 6.872160 8.336392 6.672821 8.529816 9.458270 5.753883 9.894195 7.702498 6.506991 6.219248 7.787527 8.602261 9.236005 1.777836 1.795224 0.000000 2.941563 6.799232 6.012714 3.303406 1.015446 7.396529 8.274908 8.050490 8.047553 7.539797 9.618115 9.425875 10.138582 7.407680 7.047428 5.738019 4.391944 4.369132 5.738442 2.097414 7.634845 9.084484 8.473416 6.900606 10.369974 10.049263 5.382417 11.215151 8.075946 7.537631 6.369175 6.171911 6.961279 7.909144 5.975699 6.525958 6.003742 0.000000 3.732732 6.865636 6.663216 2.608076 1.018233 8.103151 8.937718 8.836856 8.602895 8.348584 10.327964 10.242284 10.921251 8.162155 8.129545 6.028651 4.553718 3.976000 5.042920 2.055061 7.984834 9.591867 9.233254 7.539682 11.047047 10.900293 6.229917 12.015670 8.984854 8.178776 7.217872 7.352047 8.030269 9.089988 5.096792 6.014225 5.137152 1.760234 0.000000 C15H19N3OS 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 0 270.24499999999983 AuxInfo=1/0/N:14,15,19,9,10,13,11,12,18,7,8,6,17,16,20,5,4,3,2,1/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:39SO1NN2NC3C3C3CCC3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s7;s8;s11s12;s9;s10;s2s3;s1s16;s4s17;s18;s1s4s5;s9;s9;s10;s10;s11;s12;s3;s13;s14;s14;s14;s15;s15;s15;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5244290 0.1804761 0.1625012 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= 13203 NPrTT= 66179 LenC2= 11641 LenP2D= 36434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.38D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.91162503005 -1218.15945263818 0.752172391866 -1218.91638517705 -0.756932538871 -1219.17801571043 -0.261630533382 -1219.34366377809 -0.165648067660 -1219.39121565408 -0.047551875989 -1219.39598153907 -0.004765884985 -1219.39753439222 -0.001552853150 -1219.39778699508 -0.000252602865 -1219.39781981988 -0.000032824794 -1219.39783123285 -0.000011412978 -1219.39796299995 -0.000131767098 -1219.39796263517 0.000000364779 -1219.39796329255 -0.000000657378 -1219.39796343717 -0.000000144622 -1219.39796351932 -0.000000082146 -1219.39796352204 -0.000000002718 -1219.39796352216 -0.000000000120 -1219.39796352218 -0.000000000027 -1219.39796352221 -0.000000000028 -1219.39796352 20 1.214214256183e+03 -6.178200420470e+03 2.084365312776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063787. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.08D+02 1.97D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.13D+02 3.64D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 5.11D-01 1.05D-01. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.83D-04 1.72D-03. 77 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.11D-08 1.84D-05. 9 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.40D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.27D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 557 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.511 -7.403 190.984 -6.311 10.813 153.570 554.315 -17.095 363.481 -5.678 51.233 288.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3595.200S 2017-11-20T16:41:05.000+01:00 -88.12610 -18.72943 -14.04738 -14.02914 -14.00304 -10.01591 -10.00826 -9.95533 -9.93940 -9.93933 -9.91050 -9.90768 -9.90185 -9.89860 -9.89716 -9.89470 -9.89373 -9.88250 -9.88148 -9.87424 -7.72760 -5.74972 -5.74565 -5.73819 -0.94279 -0.91339 -0.85120 -0.84801 -0.77098 -0.73651 -0.71916 -0.70119 -0.69078 -0.66101 -0.64230 -0.62249 -0.59143 -0.57158 -0.56555 -0.54456 -0.53172 -0.52350 -0.50123 -0.49252 -0.47776 -0.45007 -0.42744 -0.41553 -0.41376 -0.39866 -0.38776 -0.38695 -0.38563 -0.37725 -0.36315 -0.35948 -0.35474 -0.35277 -0.34952 -0.33815 -0.33660 -0.32918 -0.32003 -0.31606 -0.30718 -0.29588 -0.29423 -0.28631 -0.28202 -0.27519 -0.24937 -0.23920 -0.23513 -0.20843 -0.20459 -0.19833 -0.19072 -0.07429 -0.04485 -0.02827 -0.02750 -0.00704 0.01138 0.04681 0.06018 0.06537 0.09672 0.10223 0.10461 0.10650 0.11649 0.12448 0.12544 0.13054 0.14033 0.14873 0.15282 0.15562 0.15814 0.16028 0.16640 0.16732 0.17549 0.17717 0.18223 0.18514 0.19517 0.19767 0.20483 0.20855 0.21690 0.22060 0.22802 0.24212 0.24630 0.25522 0.25857 0.26108 0.26506 0.26880 0.27345 0.28660 0.28764 0.28992 0.29844 0.30874 0.31356 0.31993 0.32138 0.33416 0.33870 0.35217 0.36079 0.36246 0.36690 0.37335 0.37525 0.38010 0.39169 0.39518 0.40791 0.41667 0.42450 0.42602 0.43344 0.44189 0.44322 0.44385 0.44624 0.45678 0.46587 0.47562 0.47978 0.49015 0.49604 0.50552 0.51105 0.51775 0.53103 0.54025 0.55160 0.55922 0.56999 0.57687 0.57856 0.60437 0.60704 0.62592 0.63779 0.65415 0.66463 0.68273 0.68569 0.71206 0.72282 0.73758 0.76362 0.76948 0.80599 0.81216 0.83241 0.84802 0.86110 0.89027 0.90060 0.90885 0.91183 0.92962 0.93348 0.94340 0.96344 0.97737 1.01330 1.01959 1.04791 1.05195 1.06377 1.07929 1.08596 1.08633 1.09514 1.11063 1.11488 1.12251 1.13297 1.15121 1.15873 1.17405 1.18752 1.23256 1.24455 1.25106 1.26394 1.29369 1.29768 1.32892 1.34271 1.40658 1.45041 1.46068 1.56194 1.73799 5.08854 5.12213 5.22753 7.47145 22.32380 22.37424 22.42278 22.55279 22.57482 22.58774 22.60907 22.61649 22.64242 22.65875 22.68494 22.70540 22.71735 22.72351 22.80862 31.43288 31.52251 31.54923 41.58443 191.73782 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 S 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 0.155296 -0.258416 -0.511971 -0.040677 -0.564788 0.127732 0.421729 0.397948 -0.557650 -0.568029 -0.442662 -0.430902 -0.242345 -0.688638 -0.676966 0.205019 -0.433527 0.350406 -0.767763 -0.160787 0.275507 0.206561 0.222064 0.229099 0.232962 0.234207 0.307262 0.223965 0.216107 0.216401 0.227062 0.202103 0.223987 0.230734 0.232363 0.293945 0.237952 0.333102 0.341610 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 S O N N N C C C C C C C C C C C C C C C 0.155296 -0.258416 -0.204710 -0.040677 0.109924 0.127732 0.421729 0.397948 -0.075582 -0.116866 -0.209700 -0.196695 -0.018380 -0.029069 -0.020142 0.205019 -0.433527 0.350406 -0.003504 -0.160787 0.00000 -9.75359226e-01 1.56268267e+00 1.21163983e+00 3.05511128e+02 -7.40327167e+00 1.90983534e+02 -6.31139123e+00 1.08129202e+01 1.53569876e+02 -5.3923 -2.0120 0.0004 0.0013 0.0014 5.5813 20.8752 29.4795 41.2447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8027 29.4627 41.2422 60.0101 71.6928 84.5595 97.7724 104.4123 114.3025 145.9407 161.4512 188.2173 198.8716 204.7999 213.1013 264.2305 281.9545 293.9788 296.0628 333.3476 336.3863 351.1366 375.0520 379.1299 421.2607 450.6177 465.2956 503.5268 519.3704 530.5277 539.2598 572.2503 575.8303 582.0334 604.5394 621.0359 625.2984 672.0650 714.9101 743.2979 775.4395 789.8715 804.0460 814.9539 839.3107 881.1276 908.5730 920.9778 967.6300 975.8627 981.1192 1004.6453 1033.2496 1046.2469 1055.0846 1059.0531 1067.7415 1086.4224 1091.8866 1111.6073 1176.3304 1209.8447 1232.8108 1243.9815 1248.1631 1264.5776 1268.9453 1285.3533 1317.6231 1321.7843 1327.4021 1374.1030 1382.5942 1390.1981 1392.6211 1434.2531 1447.3637 1456.5060 1467.0565 1472.0400 1473.1357 1477.4556 1483.9637 1485.3667 1488.2891 1497.9614 1536.4074 1561.4815 1579.0862 1599.4588 1602.2744 1626.2706 2972.8968 2979.3644 2990.4725 2992.6522 2998.1205 3040.4754 3051.6421 3066.0960 3067.9403 3075.5109 3083.4310 3085.6904 3116.9632 3126.1449 3138.3706 3153.6272 3496.8028 3552.1458 3704.5796 4.5142 4.3706 4.0771 3.5997 3.5476 3.4651 3.6190 1.5651 2.0671 4.5949 3.1371 1.4814 3.5410 1.1191 2.0344 5.8996 4.7294 3.1276 3.1692 1.7295 1.7028 2.9817 4.4462 4.3695 5.4985 1.2853 2.7021 6.6050 4.3796 2.7219 3.6473 3.8591 3.1224 1.9708 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