Gaussian 09 GINC-KIMIK2157 CBGUSER 000113246 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1854999999998 0 1 AuxInfo=1/0/N:15,18,19,14,21,22,11,10,16,12,9,17,13,20,8,4,6,5,7,1,2,3/E:(2,3)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1/rA:38OO1O1NN2N2NC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s2s3;s4;s8;s4;s8;s9;s5s12;s11s13;s9;s1s10;s6;s17;s17;s7;s18s20;s19s20;s4;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15937.inp" -scrdir="/scratch/" chk=000113246.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 16 38 7 7 8 10 23 6 13 17 20 9 11 12 15 16 24 25 14 26 13 27 14 28 29 30 31 32 33 18 19 21 34 22 35 21 22 36 37 1.4221 0.9717 1.2549 1.2549 1.4122 1.4292 1.0128 1.2535 1.3984 1.4055 1.4198 1.3949 1.3949 1.395 1.4941 1.5192 1.0965 1.096 1.3951 1.0857 1.395 1.0877 1.3949 1.087 1.095 1.0951 1.0957 1.0941 1.0952 1.3916 1.3915 1.3949 1.0868 1.395 1.0867 1.3949 1.3949 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 10 6 5 2 2 3 4 4 9 8 8 12 4 4 4 16 16 24 8 8 14 9 9 13 5 5 12 11 11 13 9 9 9 29 29 30 1 1 1 10 10 32 6 6 18 17 17 21 17 17 22 7 7 21 18 18 20 19 19 20 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 10 23 23 13 17 3 20 20 9 11 11 12 15 15 16 24 25 24 25 25 14 26 26 13 27 27 12 14 14 13 28 28 29 30 31 30 31 31 10 32 33 32 33 33 18 19 19 21 34 34 22 35 35 21 22 22 20 36 36 20 37 37 107.9383 122.8379 117.6208 119.2903 109.984 110.0051 122.0102 118.9869 119.0029 120.7778 119.2171 120.0051 119.995 121.1203 118.8847 110.008 109.8594 110.9857 108.6129 108.3239 108.9981 119.9952 122.6439 117.3608 120.0113 120.4237 119.565 120.0176 119.9957 119.9867 120.0066 119.4814 120.512 110.5312 110.6085 111.7785 109.5268 107.1957 107.0733 109.4517 108.0878 108.5045 110.4871 111.8196 108.3938 119.7635 119.7583 120.4782 119.756 120.6878 119.5562 119.7655 120.689 119.5455 119.9856 120.0141 120.0003 120.0043 117.9628 122.0329 119.9958 117.9768 122.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 10 10 23 23 8 8 8 23 23 23 13 6 6 5 5 2 2 3 3 4 4 11 11 4 4 9 9 8 8 15 15 8 8 8 12 12 12 4 4 4 24 24 24 25 25 25 8 8 26 26 9 9 27 27 5 5 12 12 6 6 19 19 6 6 18 18 17 17 34 34 17 17 35 35 7 7 22 22 7 7 21 21 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 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 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 16 16 8 8 8 8 10 10 10 10 10 10 6 13 13 17 17 20 20 20 20 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 10 32 33 9 11 9 11 16 24 25 16 24 25 17 12 14 18 19 21 22 21 22 12 15 12 15 14 26 14 26 13 27 13 27 29 30 31 29 30 31 1 32 33 1 32 33 1 32 33 13 28 13 28 5 14 5 14 11 28 11 28 21 34 21 34 22 35 22 35 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 61.9904 -177.6231 -60.2773 -179.955 -0.007 5.8498 -174.2021 -178.586 61.8976 -58.7167 -4.4836 -124.0 115.3857 179.9877 -90.0144 90.0038 89.9927 -89.9873 0.0022 -179.948 179.9839 0.0337 179.9632 -0.0301 0.0155 -179.9778 -179.9792 -0.0679 -0.0307 179.8806 0.0199 -179.9732 -179.9867 0.0203 -62.2886 59.188 178.3984 117.718 -120.8054 -1.595 -61.5372 179.5516 58.7254 58.7358 -60.1755 178.9984 176.9903 58.0791 -62.7471 0.0105 179.9488 -179.9054 0.033 179.9781 -0.0401 -0.0288 179.953 -179.9933 0.069 0.0249 -179.9128 -179.9675 0.0733 0.0124 -179.9469 179.9581 -0.0687 -0.0218 179.9514 0.0082 -179.9815 179.9679 -0.0218 0.0106 179.9921 -179.9629 0.0186 -179.9695 0.0198 -0.0192 179.97 179.9601 -0.0207 0.0098 -179.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 10312 LenP2D= 32722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.10D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00635 0.00763 0.00828 0.01132 0.01230 0.01434 0.01488 0.01553 0.01628 0.01942 0.02016 0.02111 0.02136 0.02147 0.02153 0.02154 0.02157 0.02157 0.02163 0.02171 0.02174 0.02178 0.02196 0.02268 0.02298 0.02418 0.04550 0.05218 0.05787 0.05952 0.07049 0.07227 0.07274 0.09088 0.09784 0.11630 0.12815 0.13809 0.14289 0.15549 0.15820 0.15865 0.15969 0.15998 0.16002 0.16004 0.16013 0.16022 0.16115 0.16377 0.20938 0.21943 0.22138 0.22273 0.22331 0.22626 0.23128 0.23649 0.23888 0.24646 0.24952 0.25002 0.25083 0.25206 0.25668 0.29970 0.31274 0.32355 0.33123 0.33988 0.34156 0.34191 0.34226 0.34231 0.34433 0.34537 0.34791 0.35082 0.35161 0.35190 0.35221 0.35283 0.35346 0.35623 0.39567 0.40962 0.41952 0.42412 0.42417 0.42636 0.43281 0.43765 0.44818 0.45527 0.45918 0.46433 0.46575 0.46616 0.46671 0.47030 0.47183 0.49723 0.52935 0.53859 0.78838 0.81446 0.94301 RFO step: Lambda=-1.52159553D-07. 1 2 3 0.00176028 0.00000145 0.00000000 0.00000098 0.00000006 0.00000006 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 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 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 2.76562 1.87604 2.44614 2.44592 2.63583 2.78385 1.93351 2.49263 2.66850 2.69842 2.79077 2.72454 2.70727 2.64816 2.86757 2.90736 2.08539 2.10109 2.64023 2.06694 2.69410 2.07058 2.69695 2.06737 2.09747 2.09513 2.08201 2.08212 2.10575 2.69891 2.68976 2.64832 2.06623 2.65404 2.06783 2.67891 2.67236 2.06601 2.06504 1.88931 2.19322 2.03253 2.01574 2.00963 1.98554 2.16010 2.06127 2.06181 2.07360 2.12345 2.08604 2.06777 2.10025 2.11513 1.91153 1.90535 1.94968 1.88843 1.92367 1.88392 2.11028 2.09385 2.07899 2.13191 2.10017 2.05110 2.01747 2.19087 2.07484 2.09547 2.11618 2.07151 1.95951 1.95315 1.93266 1.87678 1.86443 1.87268 1.95399 1.84269 1.93756 1.91922 1.92172 1.88598 2.18302 2.01095 2.08921 2.09551 2.06902 2.11865 2.10565 2.06115 2.11638 2.07797 2.07709 2.12813 2.07854 2.12763 2.07701 2.06933 2.13018 2.08368 0.80274 2.89085 -1.35271 3.07319 -0.08326 0.25302 -2.90343 2.73135 0.66664 -1.41556 -0.72895 -2.79366 1.40733 -3.13857 -3.14125 -0.00295 0.00799 -3.13578 0.00065 -3.14070 -3.14063 0.00120 3.11875 -0.01389 -0.00831 -3.14096 -3.11426 0.03972 0.01238 -3.11683 -0.00109 -3.13751 3.13147 -0.00494 -1.06367 1.04878 3.13726 2.08712 -2.08362 0.00487 -1.17140 3.06918 0.99294 0.90381 -1.13880 3.06815 2.96007 0.91746 -1.15877 -0.00680 -3.14049 3.12251 -0.01118 -3.13800 0.00664 -0.00145 -3.13999 -3.14084 -0.00695 -0.00263 3.13125 3.13914 -0.00208 -0.00019 -3.14141 -3.13956 0.00144 -0.00002 3.14098 0.00011 -3.14150 3.14132 -0.00029 0.00029 3.14140 -3.14069 0.00042 -3.14117 0.00044 0.00017 -3.14141 3.14097 -0.00015 -0.00037 -3.14149 0.00002 -0.00004 -0.00002 -0.00001 0.00008 0.00006 0.00000 -0.00007 0.00009 0.00005 0.00000 0.00001 -0.00003 0.00005 0.00003 0.00004 -0.00001 0.00000 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00004 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00006 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00037 0.00024 0.00009 -0.00003 0.00016 0.00012 0.00014 0.00009 -0.00022 -0.00011 -0.00019 -0.00008 -0.00003 -0.00005 0.00001 0.00000 0.00014 0.00010 0.00003 -0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00007 -0.00008 0.00001 0.00002 0.00019 0.00020 0.00002 -0.00004 0.00025 0.00011 -0.00002 0.00001 -0.00010 0.00009 0.00007 0.00012 -0.00006 0.00000 0.00011 0.00000 -0.00015 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00010 0.00002 -0.00004 0.00006 0.00001 0.00006 0.00001 0.00001 0.00005 0.00000 0.00000 0.00019 -0.00025 -0.00018 0.00013 -0.00023 0.00018 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00006 0.00000 -0.00007 0.00020 0.00003 -0.00014 0.00008 -0.00023 0.00006 -0.00008 0.00014 -0.00007 -0.00016 -0.00009 0.00024 0.00011 -0.00026 0.00015 -0.00003 -0.00004 0.00006 0.00011 -0.00011 0.00007 0.00000 -0.00006 -0.00002 0.00011 -0.00020 0.00011 -0.00019 0.00004 0.00012 -0.00006 0.00000 0.00006 -0.00001 -0.00010 0.00011 -0.00005 0.00010 -0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00005 0.00002 0.00002 -0.00005 0.00136 0.00107 0.00115 -0.00078 -0.00105 0.00036 0.00008 0.00015 -0.00009 -0.00009 -0.00102 -0.00126 -0.00127 -0.00029 -0.00038 -0.00048 -0.00157 -0.00125 -0.00057 -0.00060 -0.00063 -0.00066 -0.00028 -0.00014 -0.00001 0.00012 0.00035 0.00033 0.00007 0.00006 -0.00004 -0.00012 -0.00017 -0.00026 0.00037 0.00037 0.00033 0.00050 0.00050 0.00046 0.00019 0.00049 0.00044 0.00039 0.00069 0.00064 0.00038 0.00068 0.00063 -0.00009 -0.00006 -0.00008 -0.00004 -0.00008 0.00002 0.00001 0.00010 0.00015 0.00011 0.00005 0.00001 0.00031 0.00026 -0.00003 -0.00008 -0.00025 -0.00031 0.00005 0.00000 0.00002 0.00011 0.00007 0.00016 -0.00006 -0.00002 -0.00001 0.00004 -0.00006 -0.00015 -0.00003 -0.00012 0.00008 0.00005 0.00005 0.00001 2.76569 1.87597 2.44615 2.44594 2.63602 2.78405 1.93353 2.49259 2.66875 2.69853 2.79075 2.72455 2.70717 2.64825 2.86765 2.90748 2.08533 2.10109 2.64033 2.06695 2.69395 2.07058 2.69695 2.06736 2.09747 2.09513 2.08201 2.08216 2.10565 2.69893 2.68972 2.64839 2.06624 2.65409 2.06784 2.67892 2.67241 2.06601 2.06503 1.88950 2.19297 2.03235 2.01587 2.00940 1.98572 2.16007 2.06128 2.06183 2.07357 2.12343 2.08609 2.06783 2.10026 2.11506 1.91174 1.90538 1.94953 1.88851 1.92344 1.88398 2.11020 2.09400 2.07892 2.13175 2.10008 2.05134 2.01758 2.19061 2.07499 2.09544 2.11615 2.07157 1.95962 1.95304 1.93273 1.87678 1.86436 1.87266 1.95410 1.84249 1.93767 1.91904 1.92176 1.88610 2.18296 2.01095 2.08927 2.09550 2.06892 2.11876 2.10560 2.06125 2.11634 2.07798 2.07707 2.12813 2.07852 2.12761 2.07706 2.06935 2.13021 2.08363 0.80410 2.89192 -1.35156 3.07241 -0.08431 0.25337 -2.90334 2.73150 0.66655 -1.41565 -0.72997 -2.79492 1.40606 -3.13886 3.14155 -0.00343 0.00641 -3.13703 0.00008 -3.14130 -3.14127 0.00054 3.11848 -0.01404 -0.00832 -3.14083 -3.11391 0.04005 0.01245 -3.11677 -0.00113 -3.13763 3.13130 -0.00520 -1.06330 1.04914 3.13759 2.08762 -2.08312 0.00532 -1.17121 3.06967 0.99338 0.90420 -1.13811 3.06879 2.96045 0.91815 -1.15814 -0.00690 -3.14055 3.12243 -0.01122 -3.13808 0.00666 -0.00144 -3.13989 -3.14069 -0.00684 -0.00259 3.13127 3.13945 -0.00182 -0.00022 -3.14149 -3.13982 0.00113 0.00003 3.14098 0.00013 -3.14139 3.14139 -0.00013 0.00023 3.14138 -3.14070 0.00045 -3.14124 0.00029 0.00014 -3.14152 3.14106 -0.00010 -0.00032 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.006722 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.978644e-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 1 1 2 3 4 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 16 38 7 7 8 10 23 6 13 17 20 9 11 12 15 16 24 25 14 26 13 27 14 28 29 30 31 32 33 18 19 21 34 22 35 21 22 36 37 1.4635 0.9928 1.2944 1.2943 1.3948 1.4732 1.0232 1.319 1.4121 1.4279 1.4768 1.4418 1.4326 1.4013 1.5175 1.5385 1.1035 1.1118 1.3971 1.0938 1.4257 1.0957 1.4272 1.094 1.1099 1.1087 1.1018 1.1018 1.1143 1.4282 1.4234 1.4014 1.0934 1.4045 1.0942 1.4176 1.4142 1.0933 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 8 8 10 6 5 2 2 3 4 4 9 8 8 12 4 4 4 16 16 24 8 8 14 9 9 13 5 5 12 11 11 13 9 9 9 29 29 30 1 1 1 10 10 32 6 6 18 17 17 21 17 17 22 7 7 21 18 18 20 19 19 20 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 10 23 23 13 17 3 20 20 9 11 11 12 15 15 16 24 25 24 25 25 14 26 26 13 27 27 12 14 14 13 28 28 29 30 31 30 31 31 10 32 33 32 33 33 18 19 19 21 34 34 22 35 35 21 22 22 20 36 36 20 37 37 108.2497 125.6623 116.4555 115.4932 115.1432 113.7632 123.7648 118.1023 118.133 118.8082 121.6649 119.5215 118.4743 120.3357 121.1879 109.5227 109.1686 111.7083 108.1992 110.218 107.9405 120.91 119.9689 119.1174 122.1494 120.3308 117.5191 115.5927 125.5273 118.8797 120.0614 121.2484 118.6887 112.2715 111.9074 110.7332 107.5316 106.8239 107.2965 111.9556 105.5784 111.0139 109.9634 110.1065 108.0588 125.078 115.2191 119.7028 120.0639 118.5462 121.3898 120.6449 118.0954 121.2597 119.0587 119.0084 121.9329 119.0918 121.9044 119.0038 118.5636 122.0506 119.3858 -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 = 0.0001|-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 = -0.0001|-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 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 38 38 38 10 10 23 23 8 8 8 23 23 23 13 6 6 5 5 2 2 3 3 4 4 11 11 4 4 9 9 8 8 15 15 8 8 8 12 12 12 4 4 4 24 24 24 25 25 25 8 8 26 26 9 9 27 27 5 5 12 12 6 6 19 19 6 6 18 18 17 17 34 34 17 17 35 35 7 7 22 22 7 7 21 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 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 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 16 16 8 8 8 8 10 10 10 10 10 10 6 13 13 17 17 20 20 20 20 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 10 32 33 9 11 9 11 16 24 25 16 24 25 17 12 14 18 19 21 22 21 22 12 15 12 15 14 26 14 26 13 27 13 27 29 30 31 29 30 31 1 32 33 1 32 33 1 32 33 13 28 13 28 5 14 5 14 11 28 11 28 21 34 21 34 22 35 22 35 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 45.9935 165.6334 -77.5048 176.0807 -4.7702 14.4967 -166.3542 156.495 38.1956 -81.1054 -41.7656 -160.065 80.634 -179.827 180.0195 -0.1688 0.4577 -179.6669 0.037 -179.9491 -179.9451 0.0688 178.6914 -0.7959 -0.4763 -179.9636 -178.4338 2.2758 0.7093 -178.5811 -0.0625 -179.7659 179.4202 -0.2832 -60.9438 60.0905 179.7519 119.5831 -119.3827 0.2788 -67.1162 175.8508 56.8913 51.7844 -65.2485 175.792 169.5996 52.5666 -66.3928 -0.3899 -179.937 178.9065 -0.6406 -179.7943 0.3807 -0.083 -179.9079 -179.957 -0.3984 -0.151 179.4077 179.8595 -0.119 -0.0107 -179.9893 -179.8837 0.0824 -0.0011 179.965 0.0065 -179.9946 179.9844 -0.0167 0.0166 179.9889 -179.9484 0.024 -179.976 0.0251 0.0096 -179.9893 179.9645 -0.0086 -0.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1854999999998 AuxInfo=1/0/N:15,18,19,14,21,22,11,10,16,12,9,17,13,20,8,4,6,5,7,1,2,3/E:(2,3)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1/rA:38OO1O1NN2N2NC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s2s3;s4;s8;s4;s8;s9;s5s12;s11s13;s9;s1s10;s6;s17;s17;s7;s18s20;s19s20;s4;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.049776 0.000000 15.075559 2.195248 0.000000 2.836223 12.349192 12.353077 0.000000 8.277418 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4.178153 8.736805 3.578895 2.407691 3.771761 7.383448 7.182417 9.409503 6.413070 5.956271 4.713484 5.029909 8.499109 10.814461 1.423362 2.465823 0.000000 12.833116 2.378551 2.378830 10.569283 4.972362 4.230414 1.476810 9.177549 8.668368 11.426619 8.426312 7.304638 6.343631 7.032020 9.772973 12.794021 2.806176 2.430136 2.423136 0.000000 12.161563 2.776805 3.656693 9.824477 4.179419 3.791998 2.494856 8.432948 7.746894 10.815581 7.870944 6.351212 5.591405 6.514140 8.722551 12.136812 2.451363 1.401433 2.835649 1.417617 0.000000 12.276239 3.652872 2.774523 10.099999 4.755927 3.714884 2.491248 8.733831 8.441969 10.805594 7.804557 7.157129 5.998656 6.415636 9.693285 12.205263 2.456899 2.847096 1.404457 1.414152 2.475918 0.000000 3.171422 13.048616 13.395546 1.023169 6.148219 7.034554 12.571362 2.064943 2.583291 2.124742 3.357206 3.971958 4.781353 4.520006 2.446836 2.617522 8.370697 8.876987 9.415754 11.116105 10.273769 10.748750 0.000000 2.662236 13.250292 13.096622 2.110818 6.453053 6.833409 12.516174 2.744012 4.145225 1.103540 2.715301 5.104346 5.099472 4.055776 4.913834 2.155304 8.257001 9.173735 8.929096 11.045394 10.539265 10.330513 2.988146 0.000000 3.437652 13.794064 13.727582 2.148965 6.948776 7.431873 13.105537 3.044064 4.306641 1.111849 3.336746 5.394380 5.577066 4.677174 4.835251 2.187591 8.846051 9.688469 9.583397 11.634792 11.064748 10.976716 2.648415 1.791618 0.000000 4.543104 11.308887 11.073705 2.722107 4.669973 4.869262 10.526976 2.194143 3.475864 2.676755 1.093780 3.909512 3.433834 2.153043 4.758219 4.114644 6.288252 7.300702 6.896759 9.060536 8.636588 8.301213 3.715931 2.103463 2.899058 0.000000 7.099728 8.678779 9.461759 4.607484 2.559769 3.871901 8.436817 3.446472 2.171435 5.967321 3.911007 1.095706 2.162540 3.435892 2.763049 7.016717 4.723560 4.666894 6.088816 7.084836 5.977729 7.152056 4.699368 6.144537 6.370507 5.004577 0.000000 6.736038 8.895175 8.577775 4.640596 2.779389 2.513502 8.059464 3.460929 3.955077 5.071084 2.175932 3.442345 2.175474 1.094007 5.472520 6.500202 3.881133 5.039524 4.400161 6.603335 6.300036 5.804600 5.490445 4.551260 5.261804 2.497001 4.326782 0.000000 5.229444 12.135828 12.819159 2.901395 5.638005 6.779179 11.851151 2.910516 2.193463 4.238774 4.258335 3.286904 4.531416 4.909543 1.109931 4.810721 7.918749 8.090725 9.155827 10.464679 9.426584 10.362768 2.220853 5.006770 4.530773 5.023839 3.535272 5.984988 0.000000 4.476567 12.119787 12.803485 2.874801 5.626596 6.765439 11.835361 2.898608 2.187991 4.248693 4.247580 3.280836 4.519967 4.896984 1.108695 4.581730 7.904592 8.076057 9.141635 10.449336 9.411415 10.347916 2.360885 4.802612 4.934850 5.019678 3.532383 5.973564 1.789561 0.000000 6.146054 10.954332 11.842772 3.967808 4.875897 6.148825 10.791081 3.481569 2.168008 5.434138 4.651045 2.638562 4.063170 4.882065 1.101752 6.062909 7.104703 7.037731 8.447137 9.464103 8.311293 9.542828 3.538669 5.966527 5.902405 5.623066 2.394844 5.951246 1.775859 1.780284 0.000000 2.054731 15.670793 15.597205 3.414984 8.778593 9.282548 14.982979 4.661390 5.847181 2.176810 5.098792 7.077796 7.380095 6.486375 6.045746 1.101810 10.707393 11.543619 11.432857 13.508150 12.929198 12.834089 3.650284 2.523299 2.476412 4.577838 8.005905 7.052878 5.834510 5.682677 7.139750 0.000000 2.133805 15.290576 15.471633 2.694871 8.343201 9.074295 14.730963 4.089687 4.950047 2.188012 4.991392 6.312929 6.937224 6.351904 4.760993 1.114313 10.468287 11.114094 11.378958 13.259817 12.515445 12.756233 2.420968 3.085097 2.574084 4.839221 7.095381 7.141059 4.400015 4.366218 5.814321 1.793563 0.000000 10.334131 4.856385 5.789203 7.926330 2.480039 2.779135 4.672194 6.559688 5.709002 9.046226 6.240866 4.308869 3.815594 5.001862 6.582847 10.302483 2.174345 1.093403 3.446778 3.434371 2.180780 3.940107 8.276679 8.899310 9.345074 7.149875 3.823565 5.115857 7.300672 7.286288 6.133980 11.168887 10.588526 0.000000 10.554035 5.784525 4.859633 8.495370 3.876799 2.567953 4.669959 7.199847 7.215587 9.009951 6.076013 6.117979 4.759414 4.755188 8.624164 10.428183 2.165718 3.445149 1.094250 3.428613 3.929377 2.182855 9.257543 8.444475 9.146456 6.400182 6.436082 3.938994 9.244744 9.231176 8.710608 10.960571 11.065389 4.330488 0.000000 12.814405 2.424174 3.971585 10.456505 4.885375 4.710710 2.685953 9.079666 8.257597 11.532251 8.648529 6.857618 6.281544 7.331340 9.088773 12.813064 3.456187 2.186048 3.928292 2.169763 1.093287 3.452030 10.824562 11.320038 11.801237 9.477719 6.326703 7.221704 9.792596 9.777404 8.556976 13.653082 13.128221 2.548752 5.022273 0.000000 12.997618 3.973622 2.427669 10.899820 5.729705 4.596940 2.688032 9.558321 9.368949 11.509039 8.536093 8.123876 6.902442 7.171477 10.666810 12.919503 3.459662 3.939358 2.189870 2.170377 3.454863 1.092770 11.597522 10.971145 11.649624 8.931047 8.181737 6.447783 11.322437 11.307577 10.564329 13.488072 13.521041 5.032563 2.552197 4.334393 0.000000 0.992759 14.119951 14.301666 2.557345 7.342603 8.043587 13.565180 3.520684 4.294204 2.564458 4.300954 5.481344 6.015350 5.493612 4.331502 2.009325 9.388422 10.018718 10.290111 12.116835 11.389080 11.633637 2.710499 2.749222 3.629559 4.289015 6.254551 6.262991 4.580921 3.618302 5.305174 2.870570 2.504545 9.522066 10.011334 12.001433 12.398644 0.000000 1.1115923 0.0708474 0.0676366 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 10169 LenP2D= 32142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1023.91469572939 -1023.84828460171 0.066411127676 -1021.12852148530 2.719763116410 -1021.12848895238 0.000032532924 -984.691296992736 36.437191959642 -998.954368541678 -14.263071548941 -1021.77705821502 -22.822689673338 -1015.04206560063 6.734992614383 -1024.23706610444 -9.195000503811 -1024.28711217938 -0.050046074939 -1024.35163112063 -0.064518941243 -1024.37332820975 -0.021697089122 -1024.38369860979 -0.010370400045 -1024.38405557044 -0.000356960646 -1024.38501418692 -0.000958616482 -1024.38567634373 -0.000662156808 -1024.38588341445 -0.000207070720 -1024.38593289217 -0.000049477725 -1024.38593771313 -0.000004820956 -1024.38593841656 -0.000000703430 -1024.38593847193 -0.000000055372 -1024.38593848446 -0.000000012527 -1024.38593848534 -0.000000000881 -1024.38593848541 -0.000000000074 -1024.38593848542 -0.000000000010 -1024.38593849 25 1.021345398811e+03 -5.583002566374e+03 1.940772167126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430067. IVT= 213674 IEndB= 213674 NGot= 2818572288 MDV= 2310239234 LenX= 2310239234 LenY= 2310175289 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74856060e+00 -3.42349468e-01 -8.83079547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 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 0.026157800 -0.001787549 0.022273055 -0.018117740 0.048890717 0.004090351 -0.019442717 -0.048632556 0.000799386 -0.022671943 -0.018673947 0.002120475 0.010342640 -0.001674800 0.036384590 -0.021375631 0.001536735 -0.034941495 -0.001693024 0.000076064 0.000250606 0.037294028 0.010609780 -0.004510664 -0.011304970 -0.022372827 0.001398682 0.006262056 0.010229781 -0.007304826 -0.009439994 0.015855164 0.002657066 -0.001692613 -0.001979172 0.001760740 0.029521860 0.002247332 0.006319200 -0.001163453 0.008747323 0.002100269 0.000790686 -0.003846088 -0.000301936 -0.004661562 0.008019121 -0.007729630 -0.013499012 0.000589524 -0.007538765 -0.004921400 0.012265806 -0.001029403 -0.005325316 -0.012082683 -0.001812345 0.022337992 -0.000187046 -0.003247531 0.003059687 0.017961406 -0.000322836 0.002498333 -0.017919981 -0.001532664 0.000138134 -0.004963548 -0.003688227 0.000284407 0.006930565 0.005689057 -0.004444307 0.008950050 -0.006162921 0.005070429 0.002543444 -0.000862227 -0.001780526 -0.004856974 0.000257857 -0.003966378 0.004219229 0.000861353 0.006861536 -0.003289068 -0.006666527 0.008258997 -0.002935710 0.004121629 -0.002661995 -0.002722519 0.000126593 0.002998674 0.003263704 0.001841960 -0.002150210 -0.000583407 -0.014244360 0.003737500 0.003548899 -0.000367586 0.003663278 -0.003662016 -0.000630161 -0.006941456 0.000811711 0.001459748 -0.006947162 -0.000737204 0.001401556 -0.005076628 -0.014389261 0.006979930 0.048890717 0.012393011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1024.44962484912 -1024.44974828252 -0.000123433404 -1024.44974890347 -0.000000620940 -1024.44977947479 -0.000030571330 -1024.44976376678 0.000015708017 -1024.44977911057 -0.000015343791 -1024.44978022441 -0.000001113842 -1024.44978024360 -0.000000019191 -1024.44978026404 -0.000000020435 -1024.44978026468 -0.000000000646 -1024.44978026473 -0.000000000050 -1024.44978026477 -0.000000000033 -1024.44978026 12 1.019681164475e+03 -5.513298766056e+03 1.907271510887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430067. IVT= 213674 IEndB= 213674 NGot= 2818572288 MDV= 2310239234 LenX= 2310239234 LenY= 2310175289 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788470 -18.788391 -18.777994 -14.199372 -14.055862 -14.046043 -14.038751 -9.981063 -9.974065 -9.969095 -9.966881 -9.954909 -9.943608 -9.938341 -9.932420 -9.932235 -9.927900 -9.926670 -9.925017 -9.924916 -9.924098 -9.922187 -1.096456 -0.949183 -0.944367 -0.940920 -0.893584 -0.814739 -0.797371 -0.757622 -0.727563 -0.717210 -0.701335 -0.697360 -0.657485 -0.643139 -0.608656 -0.601432 -0.575123 -0.559055 -0.546722 -0.523241 -0.508531 -0.490256 -0.479978 -0.464675 -0.463412 -0.457142 -0.446167 -0.441944 -0.423664 -0.414796 -0.412647 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57.406296 57.395365 57.394724 57.392969 57.397168 57.392599 57.398548 57.398587 57.382812 57.383255 80.067234 80.086800 80.076493 80.040905 105.852565 105.852057 105.838723 1.019681164475D+03 PT11723.700S Tue Aug 8 20:00:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N 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 -0.413846 -0.205320 -0.205453 -0.448801 -0.083965 -0.073093 0.030578 0.313475 0.367975 -0.335391 -0.348251 -0.611840 0.361877 -0.454821 -0.850282 -0.412524 0.396223 -0.374134 -0.374507 0.392623 -0.350653 -0.350940 0.299750 0.238305 0.206297 0.252214 0.243022 0.234656 0.227872 0.227987 0.246396 0.237095 0.201670 0.252248 0.251304 0.291539 0.291291 0.329425 0.00000 -14.04604 -14.03875 -9.98106 -9.97407 -9.96910 -9.96688 -9.95491 -9.94361 -9.93834 -9.93242 -9.93224 -9.92790 -9.92667 -9.92502 -9.92492 -9.92410 -9.92219 -1.09646 -0.94918 -0.94437 -0.94092 -0.89358 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78847 -18.78839 -18.77799 -14.19937 -14.05586 -14.04604 -14.03875 -9.98106 -9.97407 -9.96910 -9.96688 -9.95491 -9.94361 -9.93834 -9.93242 -9.93224 -9.92790 -9.92667 -9.92502 -9.92492 -9.92410 -9.92219 -1.09646 -0.94918 -0.94437 -0.94092 -0.89358 -0.81474 -0.79737 -0.75762 -0.72756 -0.71721 -0.70133 -0.69736 -0.65749 -0.64314 -0.60866 -0.60143 -0.57512 -0.55905 -0.54672 -0.52324 -0.50853 -0.49026 -0.47998 -0.46467 -0.46341 -0.45714 -0.44617 -0.44194 -0.42366 -0.41480 -0.41265 -0.40922 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13237 0.85948 0.94904 0.90369 1.19834 1.18969 1.04520 0.41785 0.44753 0.28303 1.13276 0.85883 0.99044 0.93045 1.30404 1.00378 0.97847 0.42033 0.30904 0.28965 1.13276 0.85884 0.99035 0.93065 1.22242 1.02008 1.04387 0.37649 0.31789 0.32507 1.15911 0.83118 0.81442 0.75371 0.96065 1.06167 1.08893 0.13185 0.29309 0.33465 1.15994 0.82998 0.90222 0.84229 0.95274 0.93313 0.95725 0.08501 0.21366 0.22583 1.15994 0.82999 0.89901 0.85734 0.93146 0.94570 0.96783 0.08171 0.22108 0.23205 1.15966 0.83047 0.89399 0.64887 1.00469 0.95213 0.95151 0.17539 0.18891 0.17425 1.17443 0.81393 0.76691 0.37002 0.82952 0.86138 0.86723 -0.04216 0.03962 0.01159 1.17433 0.81402 0.74932 0.37784 0.91683 0.84216 0.84090 -0.09442 0.02718 0.00805 1.17430 0.81428 0.73410 0.62192 0.86734 0.91024 0.86726 0.06229 0.18096 0.13769 1.17431 0.81408 0.74673 0.53467 0.92111 0.85209 0.86309 0.05953 0.18501 0.17971 1.17441 0.81393 0.75518 0.57724 0.92550 0.83547 0.84571 0.12198 0.23832 0.23817 1.17435 0.81404 0.76693 0.34311 0.84880 0.87168 0.87530 0.00796 0.07570 0.06948 1.17439 0.81401 0.75404 0.56843 0.93105 0.83391 0.84302 0.04557 0.18321 0.16880 1.17418 0.81432 0.72040 0.74391 0.92085 0.90607 0.90654 0.25170 0.19963 0.20070 1.17441 0.81426 0.74234 0.61562 0.90482 0.87916 0.80150 0.11197 0.16103 0.12931 1.17445 0.81399 0.77627 0.36006 0.85797 0.84811 0.85594 0.00223 0.07262 0.06283 1.17437 0.81408 0.75362 0.55051 0.92908 0.83932 0.84718 0.02031 0.17648 0.16133 1.17440 0.81404 0.75547 0.56140 0.92040 0.83745 0.85101 0.03149 0.18823 0.18795 1.17440 0.81401 0.76999 0.36263 0.77349 0.89632 0.90082 -0.06998 0.01113 -0.01277 1.17439 0.81404 0.75499 0.56548 0.92738 0.83524 0.85074 0.07635 0.17038 0.17028 1.17438 0.81407 0.75583 0.55523 0.93979 0.83415 0.84136 0.10773 0.16602 0.15313 0.49744 0.18662 0.51202 0.24813 0.51013 0.26643 0.51589 0.25291 0.51236 0.23157 0.50904 0.21324 0.50778 0.26919 0.50678 0.26142 0.50975 0.23747 0.51438 0.25262 0.51340 0.30118 0.50843 0.21003 0.51084 0.23107 0.50672 0.20976 0.50686 0.20683 0.48516 0.16944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N 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 -0.426230 -0.217787 -0.218412 -0.429258 -0.102059 -0.126109 0.020115 0.307526 0.343784 -0.370389 -0.330331 -0.525915 0.152657 -0.316431 -0.838293 -0.334415 0.175541 -0.266287 -0.321830 0.379961 -0.339272 -0.341682 0.315940 0.239851 0.223439 0.231209 0.256066 0.277712 0.223030 0.231807 0.252780 0.233003 0.185412 0.281536 0.258094 0.283523 0.286311 0.345400 0.00000 4.43778403e+00 -8.58106722e-01 -4.85558248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.2797 -2.1811 -1.2342 11.5548 -170.2192 -128.1042 -121.7594 -17.4542 -4.7437 -8.2910 -30.1916 11.9234 18.2682 -17.4542 -4.7437 -8.2910 547.1749 -12.5141 20.2609 -35.7563 -132.5386 -94.1318 13.1497 5.9152 6.8734 -25.7519 -22484.5674 -802.1218 -693.8387 -924.4163 -307.2552 -70.9921 205.7395 142.0987 210.7168 -3254.1343 -2884.5600 -214.9671 -38.4122 42.1717 20.1724 0 -1024.4497803 9.967E-9 3.92E-5 -22.4467291,8.8647463,13.5819829,-12.9767951,-3.5268319,-6.1641338 C01 [X(C15H16N4O3)] 4.437784 -0.8581067 -0.4855582 @ -0.000039721 0.000005943 0.000020712 0.000007152 0.000010692 -0.000011106 0.000005545 0.000005907 0.000010051 0.000081040 -0.000013094 0.000043044 -0.000141716 0.000035060 -0.000034695 0.000096038 -0.000060979 0.000035994 -0.000017340 -0.000017429 -0.000011013 -0.000116710 0.000003142 -0.000032374 0.000040506 0.000027309 -0.000033734 -0.000037460 0.000061820 -0.000038053 0.000107389 -0.000016045 0.000017121 -0.000127491 0.000020279 -0.000000954 0.000194418 -0.000019006 0.000022571 -0.000102654 0.000008929 0.000003519 0.000001373 -0.000018093 0.000005047 0.000057099 -0.000057657 0.000013280 -0.000057420 0.000026809 -0.000007178 0.000015123 -0.000015279 0.000013075 0.000051487 -0.000001364 -0.000006504 -0.000020521 -0.000004989 0.000014625 -0.000031573 0.000004910 -0.000003981 -0.000011155 0.000005371 -0.000009233 -0.000026548 -0.000018492 0.000006548 0.000000981 -0.000011105 -0.000008329 0.000020166 -0.000016671 0.000005799 -0.000015544 0.000005191 -0.000009414 0.000021874 -0.000010403 0.000003402 0.000006568 0.000005788 -0.000001972 0.000001877 -0.000007754 0.000004614 -0.000003878 0.000003793 0.000003535 0.000004950 -0.000007768 0.000002106 -0.000003840 0.000024330 -0.000004972 -0.000017583 0.000017506 -0.000008733 0.000010091 0.000001406 -0.000003989 -0.000006235 0.000009608 -0.000000497 0.000006924 -0.000000654 0.000003790 -0.000000213 0.000002417 -0.000002493 0.000046999 0.000010574 0.000000394 284.1854999999998 AuxInfo=1/0/N:15,18,19,14,21,22,11,10,16,12,9,17,13,20,8,4,6,5,7,1,2,3/E:(2,3)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1/rA:38OO1O1NN2N2NC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s2s3;s4;s8;s4;s8;s9;s5s12;s11s13;s9;s1s10;s6;s17;s17;s7;s18s20;s19s20;s4;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000113246 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1854999999998 0 1 AuxInfo=1/0/N:15,18,19,14,21,22,11,10,16,12,9,17,13,20,8,4,6,5,7,1,2,3/E:(2,3)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1/rA:38OO1O1NN2N2NC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s2s3;s4;s8;s4;s8;s9;s5s12;s11s13;s9;s1s10;s6;s17;s17;s7;s18s20;s19s20;s4;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3186.inp" -scrdir="/scratch/" chk=000113246-Freq.chk nprocshared=4 mem=3GB #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 000113246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000050 0.023463 0.009279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.538034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.8963270854 252 592 252 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1854999999998 AuxInfo=1/0/N:15,18,19,14,21,22,11,10,16,12,9,17,13,20,8,4,6,5,7,1,2,3/E:(2,3)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1/rA:38OO1O1NN2N2NC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s2s3;s4;s8;s4;s8;s9;s5s12;s11s13;s9;s1s10;s6;s17;s17;s7;s18s20;s19s20;s4;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.895398 0.000000 14.980849 2.283247 0.000000 2.991749 12.598600 12.796710 0.000000 8.076345 6.950410 7.283514 5.649466 0.000000 8.700692 6.440033 6.397945 6.400422 1.319042 0.000000 14.291139 1.294444 1.294325 12.039046 6.424095 5.706785 0.000000 4.115634 11.206072 11.415487 1.394821 4.256002 5.024738 10.646238 0.000000 5.057887 10.513935 10.995300 2.441791 3.713166 4.776375 10.101245 1.441766 0.000000 2.488483 13.565888 13.557246 1.473150 6.653522 7.198067 12.903414 2.551784 3.839122 0.000000 4.766010 10.597603 10.551130 2.468988 3.775000 4.195932 9.902700 1.432623 2.483275 3.007498 0.000000 6.271328 9.115103 9.649200 3.709587 2.401213 3.584603 8.724612 2.443149 1.401345 4.992955 2.815860 0.000000 6.719734 8.361168 8.616683 4.242515 1.412111 2.305805 7.806973 2.847999 2.474362 5.250723 2.446730 1.425653 0.000000 6.046988 9.221297 9.156427 3.741719 2.524484 2.802054 8.507972 2.461875 2.861341 4.404375 1.397149 2.456551 1.427166 0.000000 5.127573 11.439199 12.137345 2.881698 4.940108 6.118309 11.159100 2.567360 1.517455 4.341880 3.876435 2.543387 3.866972 4.378765 0.000000 1.463502 14.896634 14.946849 2.460079 7.968805 8.580264 14.268744 3.774050 4.856651 1.538508 4.427679 6.133208 6.562244 5.810505 4.974717 0.000000 10.077250 5.023215 5.025627 7.783232 2.301489 1.427943 4.282985 6.396415 6.002990 8.620517 5.621720 4.701896 3.592403 4.229393 7.236464 9.993296 0.000000 10.785958 4.177684 4.808228 8.423252 2.780518 2.534329 3.776179 7.032036 6.360380 9.425809 6.499087 4.969964 4.192563 5.160851 7.383022 10.742138 1.428203 0.000000 10.909973 4.801157 4.178153 8.736805 3.578895 2.407691 3.771761 7.383448 7.182418 9.409504 6.413071 5.956271 4.713485 5.029909 8.499109 10.814461 1.423362 2.465823 0.000000 12.833116 2.378550 2.378830 10.569283 4.972363 4.230414 1.476810 9.177549 8.668368 11.426619 8.426313 7.304638 6.343632 7.032020 9.772973 12.794020 2.806176 2.430136 2.423136 0.000000 12.161562 2.776805 3.656694 9.824476 4.179420 3.791997 2.494856 8.432947 7.746894 10.815581 7.870944 6.351212 5.591405 6.514139 8.722550 12.136812 2.451362 1.401433 2.835648 1.417618 0.000000 12.276239 3.652872 2.774523 10.099999 4.755928 3.714884 2.491248 8.733831 8.441969 10.805594 7.804558 7.157129 5.998657 6.415636 9.693285 12.205263 2.456899 2.847095 1.404457 1.414152 2.475917 0.000000 3.171421 13.048616 13.395547 1.023170 6.148219 7.034555 12.571363 2.064943 2.583291 2.124741 3.357206 3.971959 4.781353 4.520006 2.446837 2.617522 8.370697 8.876987 9.415754 11.116106 10.273769 10.748751 0.000000 2.662236 13.250292 13.096623 2.110818 6.453053 6.833409 12.516174 2.744012 4.145224 1.103539 2.715301 5.104345 5.099472 4.055776 4.913834 2.155303 8.257002 9.173735 8.929096 11.045395 10.539265 10.330513 2.988146 0.000000 3.437652 13.794064 13.727583 2.148965 6.948776 7.431874 13.105537 3.044065 4.306641 1.111850 3.336746 5.394380 5.577067 4.677175 4.835252 2.187591 8.846052 9.688469 9.583398 11.634793 11.064748 10.976716 2.648415 1.791618 0.000000 4.543104 11.308887 11.073706 2.722107 4.669972 4.869262 10.526976 2.194144 3.475865 2.676755 1.093780 3.909512 3.433834 2.153044 4.758220 4.114643 6.288252 7.300702 6.896760 9.060536 8.636588 8.301213 3.715932 2.103464 2.899058 0.000000 7.099728 8.678779 9.461760 4.607483 2.559770 3.871901 8.436817 3.446472 2.171435 5.967320 3.911007 1.095706 2.162540 3.435893 2.763049 7.016717 4.723560 4.666895 6.088817 7.084836 5.977729 7.152056 4.699369 6.144537 6.370507 5.004578 0.000000 6.736038 8.895174 8.577775 4.640596 2.779388 2.513502 8.059464 3.460929 3.955077 5.071084 2.175933 3.442345 2.175475 1.094007 5.472521 6.500202 3.881133 5.039524 4.400161 6.603335 6.300035 5.804600 5.490446 4.551261 5.261805 2.497002 4.326782 0.000000 5.229444 12.135827 12.819159 2.901395 5.638005 6.779178 11.851151 2.910515 2.193462 4.238774 4.258334 3.286904 4.531415 4.909543 1.109931 4.810721 7.918749 8.090725 9.155827 10.464679 9.426583 10.362767 2.220853 5.006769 4.530773 5.023839 3.535271 5.984988 0.000000 4.476567 12.119787 12.803486 2.874802 5.626596 6.765439 11.835361 2.898608 2.187991 4.248693 4.247580 3.280836 4.519967 4.896985 1.108696 4.581731 7.904593 8.076058 9.141636 10.449337 9.411415 10.347916 2.360885 4.802612 4.934851 5.019679 3.532383 5.973564 1.789561 0.000000 6.146053 10.954332 11.842773 3.967807 4.875898 6.148825 10.791081 3.481569 2.168008 5.434137 4.651044 2.638562 4.063170 4.882066 1.101751 6.062908 7.104704 7.037732 8.447138 9.464103 8.311293 9.542829 3.538669 5.966527 5.902405 5.623066 2.394844 5.951246 1.775859 1.780284 0.000000 2.054732 15.670792 15.597206 3.414984 8.778593 9.282548 14.982979 4.661390 5.847181 2.176811 5.098792 7.077796 7.380095 6.486376 6.045747 1.101810 10.707393 11.543619 11.432857 13.508150 12.929198 12.834089 3.650284 2.523299 2.476411 4.577838 8.005905 7.052878 5.834510 5.682678 7.139750 0.000000 2.133804 15.290576 15.471633 2.694870 8.343201 9.074295 14.730962 4.089687 4.950046 2.188011 4.991391 6.312929 6.937223 6.351904 4.760993 1.114313 10.468286 11.114094 11.378958 13.259817 12.515444 12.756232 2.420967 3.085096 2.574083 4.839221 7.095380 7.141059 4.400015 4.366218 5.814320 1.793563 0.000000 10.334131 4.856385 5.789204 7.926330 2.480040 2.779135 4.672193 6.559688 5.709002 9.046226 6.240866 4.308869 3.815594 5.001862 6.582847 10.302483 2.174345 1.093404 3.446778 3.434372 2.180779 3.940107 8.276679 8.899311 9.345074 7.149875 3.823566 5.115857 7.300672 7.286288 6.133980 11.168887 10.588526 0.000000 10.554035 5.784525 4.859633 8.495370 3.876799 2.567952 4.669959 7.199847 7.215587 9.009951 6.076013 6.117978 4.759415 4.755187 8.624164 10.428182 2.165718 3.445149 1.094250 3.428613 3.929377 2.182855 9.257543 8.444476 9.146456 6.400182 6.436082 3.938993 9.244743 9.231176 8.710608 10.960571 11.065388 4.330488 0.000000 12.814406 2.424174 3.971586 10.456505 4.885376 4.710711 2.685952 9.079667 8.257597 11.532251 8.648530 6.857618 6.281545 7.331340 9.088773 12.813064 3.456187 2.186049 3.928293 2.169764 1.093288 3.452030 10.824563 11.320039 11.801238 9.477719 6.326704 7.221704 9.792596 9.777405 8.556977 13.653082 13.128221 2.548753 5.022273 0.000000 12.997618 3.973621 2.427669 10.899819 5.729705 4.596939 2.688032 9.558321 9.368949 11.509039 8.536094 8.123875 6.902443 7.171477 10.666810 12.919502 3.459662 3.939358 2.189869 2.170377 3.454863 1.092770 11.597523 10.971146 11.649625 8.931047 8.181737 6.447782 11.322436 11.307578 10.564329 13.488072 13.521041 5.032563 2.552197 4.334393 0.000000 0.992758 14.119951 14.301667 2.557345 7.342602 8.043588 13.565180 3.520684 4.294204 2.564457 4.300955 5.481344 6.015350 5.493612 4.331503 2.009324 9.388423 10.018718 10.290111 12.116836 11.389080 11.633637 2.710498 2.749221 3.629558 4.289015 6.254550 6.262991 4.580921 3.618302 5.305174 2.870569 2.504545 9.522066 10.011334 12.001434 12.398644 0.000000 C15H16N4O3 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 0 284.1854999999998 AuxInfo=1/0/N:15,18,19,14,21,22,11,10,16,12,9,17,13,20,8,4,6,5,7,1,2,3/E:(2,3)(5,6)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1/rA:38OO1O1NN2N2NC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s2s3;s4;s8;s4;s8;s9;s5s12;s11s13;s9;s1s10;s6;s17;s17;s7;s18s20;s19s20;s4;s10;s10;s11;s12;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1115923 0.0708474 0.0676366 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= 69888 LenC2= 10169 LenP2D= 32142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1023.99728236377 -1024.01407802475 -0.016795660979 -1018.15893525910 5.855142765650 -1024.00067252625 -5.841737267151 -1024.33716137529 -0.336488849041 -1024.20440033848 0.132761036816 -1024.40841605641 -0.204015717936 -1024.44264502942 -0.034228973007 -1024.44501641663 -0.002371387216 -1024.44876281221 -0.003746395573 -1024.44972663794 -0.000963825735 -1024.44973889815 -0.000012260203 -1024.44974533073 -0.000006432579 -1024.44981483596 -0.000069505234 -1024.44980707148 0.000007764483 -1024.44981953533 -0.000012463849 -1024.44981921044 0.000000324884 -1024.44981982814 -0.000000617696 -1024.44982143434 -0.000001606206 -1024.44982148458 -0.000000050235 -1024.44982148796 -0.000000003386 -1024.44982148815 -0.000000000189 -1024.44982148824 -0.000000000082 -1024.44982148823 0.000000000005 -1024.44982149 24 1.019680853105e+03 -5.513298175018e+03 1.907271173339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.26D+03 6.86D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 9.33D+02 7.60D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.28D+00 1.67D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.30D-03 5.83D-03. 89 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.81D-07 6.23D-05. 18 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.10D-10 2.45D-06. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.54D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 565 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 671.322 -11.864 198.910 18.371 7.617 97.045 1544.661 -57.742 471.327 51.206 22.445 153.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3517.600S Tue Aug 8 20:15:53 2017 -18.78847 -18.78839 -18.77799 -14.19937 -14.05586 -14.04605 -14.03876 -9.98105 -9.97406 -9.96910 -9.96688 -9.95492 -9.94361 -9.93835 -9.93243 -9.93224 -9.92790 -9.92668 -9.92503 -9.92492 -9.92411 -9.92219 -1.09646 -0.94918 -0.94437 -0.94092 -0.89358 -0.81475 -0.79738 -0.75762 -0.72757 -0.71721 -0.70134 -0.69736 -0.65749 -0.64314 -0.60866 -0.60143 -0.57513 -0.55906 -0.54672 -0.52325 -0.50854 -0.49026 -0.47998 -0.46467 -0.46342 -0.45714 -0.44617 -0.44194 -0.42367 -0.41480 -0.41265 -0.40922 -0.40533 -0.39967 -0.39631 -0.38767 -0.38610 -0.38174 -0.37393 -0.36803 -0.35116 -0.34788 -0.33331 -0.33158 -0.32094 -0.31211 -0.29983 -0.28980 -0.25892 -0.24990 -0.24808 -0.24636 -0.24404 -0.23923 -0.22708 -0.19687 -0.18702 -0.13827 -0.10746 -0.05702 -0.05456 -0.03173 -0.00729 0.01481 0.04080 0.06491 0.06690 0.07433 0.08566 0.08899 0.09314 0.09491 0.09791 0.10889 0.11381 0.12056 0.12754 0.13712 0.14230 0.14710 0.14875 0.15202 0.15365 0.16388 0.16962 0.17049 0.17697 0.17839 0.18037 0.19291 0.20080 0.21565 0.22068 0.22390 0.22621 0.23999 0.25400 0.25907 0.25985 0.26280 0.27905 0.28271 0.28856 0.30415 0.30633 0.30857 0.31236 0.31737 0.32347 0.32448 0.32592 0.33450 0.34050 0.34350 0.34827 0.35236 0.35712 0.35977 0.36680 0.37131 0.37747 0.37977 0.38692 0.38840 0.39194 0.39680 0.40535 0.41304 0.42237 0.42290 0.43276 0.43556 0.44344 0.45949 0.47633 0.48192 0.48649 0.49793 0.51026 0.52970 0.53280 0.54147 0.54635 0.56566 0.58861 0.59753 0.60208 0.60617 0.60865 0.61526 0.63158 0.63805 0.64329 0.64939 0.65436 0.66107 0.67171 0.68874 0.70441 0.70752 0.73283 0.74371 0.76657 0.78880 0.81451 0.83325 0.84285 0.85812 0.88458 0.88635 0.89273 0.89846 0.90660 0.90930 0.92808 0.94424 0.95133 0.96145 0.97784 0.99015 1.01841 1.03352 1.03645 1.04406 1.04791 1.05726 1.06655 1.08399 1.09006 1.09945 1.13392 1.17486 1.19238 1.22447 1.23025 1.25461 1.30856 1.31601 1.32930 1.36709 1.42438 1.45031 1.45205 1.52390 1.54965 1.57113 1.61905 1.75181 22.24906 22.27320 22.45952 22.52701 22.53624 22.55425 22.57104 22.57702 22.60694 22.61101 22.63873 22.69309 22.70900 22.75185 22.76664 31.35429 31.47581 31.50996 31.58924 41.45823 41.45856 41.56488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N 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 -0.426239 -0.217784 -0.218401 -0.429592 -0.102063 -0.126116 0.020117 0.307956 0.343553 -0.370353 -0.330343 -0.525877 0.152662 -0.316446 -0.838180 -0.334327 0.175496 -0.266268 -0.321862 0.379896 -0.339174 -0.341693 0.315971 0.239837 0.223407 0.231174 0.256076 0.277721 0.223015 0.231795 0.252779 0.232994 0.185390 0.281537 0.258118 0.283496 0.286340 0.345390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N N N C C C C C C C C C C C C C C C -0.080849 -0.217784 -0.218401 -0.113621 -0.102063 -0.126116 0.020117 0.307956 0.343553 0.092891 -0.099169 -0.269801 0.152662 -0.038725 -0.130592 0.084056 0.175496 0.015269 -0.063744 0.379896 -0.055679 -0.055354 0.00000 -4.44371696e+00 3.60483415e-01 -8.88203152e-01 6.71321515e+02 -1.18636584e+01 1.98910315e+02 1.83710813e+01 7.61671120e+00 9.70448924e+01 -1.6868 -0.0008 -0.0005 0.0009 4.1518 9.2016 18.3842 24.1000 36.3911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3161 24.0700 36.3796 42.4620 61.4917 69.7868 79.3950 119.1981 126.1759 169.9591 173.4873 176.1802 192.0282 195.8935 265.4014 266.6840 281.5200 312.5425 318.5871 367.6008 382.9227 394.7531 414.4798 433.8257 452.4635 472.1001 503.2340 510.3046 526.5410 550.8560 551.8638 590.1586 593.3870 624.8943 660.6888 667.4421 737.1952 742.2223 751.9164 781.4572 798.4613 826.0389 849.4434 852.9484 880.8717 881.4355 904.8645 915.1583 944.9517 981.0737 992.1818 993.6258 994.3258 1007.7215 1019.1426 1045.0570 1075.8259 1083.6083 1090.9389 1100.1775 1117.5439 1142.8902 1167.7278 1183.5534 1197.6484 1210.0866 1222.4356 1237.4332 1278.0572 1290.7453 1318.5412 1321.1138 1324.4184 1353.6614 1357.1622 1378.3540 1384.1751 1398.2494 1403.9422 1426.6727 1431.3445 1460.2993 1463.7540 1467.7875 1476.0860 1481.2272 1490.7209 1515.7621 1568.5255 1580.0551 1600.4891 1626.7690 2928.6002 2948.7542 2951.2789 3019.3734 3061.6833 3087.9773 3093.9011 3145.8405 3153.2722 3162.5077 3167.1495 3174.8987 3185.1049 3188.9395 3520.7583 3532.8237 6.3893 5.3800 6.4364 5.9973 4.3544 7.2503 6.1615 4.3294 4.5528 4.1847 3.1291 3.0739 2.6540 1.9340 4.1888 4.1931 2.7355 2.7146 6.3668 2.2843 3.8781 2.4710 3.0250 2.8626 3.1166 5.9357 3.1608 5.4228 3.8928 1.5753 3.1877 3.0193 4.3498 7.0911 7.3015 4.6181 4.0860 7.3694 4.3615 4.8030 4.5290 1.4873 1.2470 2.7175 1.9898 3.4734 1.8283 1.4157 3.4965 1.3475 1.8039 2.3701 1.3426 1.3392 2.8822 1.5169 2.8745 1.8783 3.3230 1.2815 1.7546 1.6130 1.5520 1.3977 2.2357 4.1203 1.3951 2.3356 1.3560 1.5178 2.9940 1.3030 3.4010 7.2459 1.7011 3.0062 1.3182 1.2801 7.4682 3.5210 2.6900 1.2274 2.3944 1.4198 1.0489 1.3741 1.2848 3.2554 4.0375 7.9135 6.6294 6.6502 1.0716 1.0680 1.0417 1.0965 1.0926 1.0925 1.0948 1.0919 1.0870 1.0894 1.0880 1.0962 1.0962 1.0966 1.0752 1.0657 0.0013 0.0018 0.0050 0.0064 0.0097 0.0208 0.0229 0.0362 0.0427 0.0712 0.0555 0.0562 0.0577 0.0437 0.1738 0.1757 0.1277 0.1562 0.3807 0.1819 0.3350 0.2269 0.3062 0.3174 0.3759 0.7795 0.4716 0.8320 0.6359 0.2816 0.5720 0.6196 0.9024 1.6315 1.8778 1.2121 1.3083 2.3919 1.4529 1.7281 1.7012 0.5979 0.5301 1.1648 0.9096 1.5900 0.8820 0.6986 1.8395 0.7642 1.0463 1.3787 0.7821 0.8013 1.7638 0.9761 1.9602 1.2994 2.3301 0.9139 1.2911 1.2413 1.2469 1.1536 1.8894 3.5547 1.2283 2.1071 1.3050 1.4899 3.0668 1.3399 3.5148 7.8228 1.8461 3.3651 1.4880 1.4746 8.6729 4.2224 3.2470 1.5421 3.0226 1.8022 1.3465 1.7763 1.6822 4.4067 5.8525 11.6403 10.0053 10.3690 5.4152 5.4715 5.3459 5.8899 6.0346 6.1381 6.1744 6.3664 6.3679 6.4198 6.4300 6.5105 6.5524 6.5701 7.8529 7.8367 0.3402 1.0210 1.1223 0.4437 2.4661 0.1043 5.2188 0.7779 5.4085 3.2032 2.0326 19.4890 2.1296 12.8084 6.5739 5.9479 2.2153 12.8650 3.6024 71.0991 47.7939 35.2342 0.2955 78.4900 10.2939 5.7916 2.4430 3.4673 7.5612 174.8934 71.9608 48.8310 8.3151 0.0176 2.8779 27.5715 9.8673 7.9768 1.6859 7.6998 24.4323 21.8387 1.1050 30.3766 50.7753 18.2445 8.5516 27.6293 6.8619 2.5037 21.1066 4.1577 0.2831 0.0333 71.4746 6.9572 85.7138 4.4793 73.7811 33.7133 357.0075 199.8993 8.1502 65.6569 34.3376 1404.6657 18.6869 19.1916 5.0235 0.1178 706.1150 82.9142 83.6111 114.0489 65.6024 43.3775 26.5333 14.9559 9.4755 15.7863 17.7086 15.5052 1.6745 56.3353 18.2070 16.3160 7.6582 140.1747 254.2162 37.3460 197.1545 358.8501 66.0078 101.0836 69.1798 23.9254 17.2570 41.2410 8.0889 6.5265 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