Gaussian 09 GINC-KIMIK2023 CBGUSER 000213519 EM64L-G09RevD.01 17-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 287.1045609999998 0 1 AuxInfo=1/0/N:14,15,20,11,12,18,19,17,16,13,9,10,8,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,20.4/rA:37P4OOO1O1ONNN2N2CCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s8s9s10;s6;s9s17;s10s17;s6;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4656.inp" -scrdir="/scratch/" chk=000213519.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 000213519 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 31 16 16 16 16 16 14 14 14 14 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 30.9737634 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 18 19 20 20 20 2 3 4 7 11 12 13 17 20 13 21 13 16 32 16 18 16 19 14 22 23 15 24 25 26 27 28 29 30 31 18 19 33 34 35 36 37 1.6564 1.6187 1.4667 1.771 1.4531 1.4659 1.2091 1.3722 1.4503 1.4072 1.0378 1.4435 1.4153 1.0271 1.3706 1.3584 1.3896 1.344 1.5162 1.1104 1.1063 1.5157 1.1041 1.1129 1.0969 1.1051 1.0967 1.1019 1.0965 1.0957 1.4056 1.423 1.0955 1.098 1.0938 1.099 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 17 1 1 13 13 13 16 16 16 2 2 2 14 14 22 3 3 3 15 15 24 5 5 7 11 11 11 26 26 27 12 12 12 29 29 30 8 8 9 6 6 18 9 9 17 10 10 17 6 6 6 35 35 36 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 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 20 20 20 20 20 20 3 4 7 4 7 7 11 12 20 13 21 21 16 32 32 18 19 14 22 23 22 23 23 15 24 25 24 25 25 7 8 8 26 27 28 27 28 28 29 30 31 30 31 31 9 10 10 18 19 19 17 33 33 17 34 34 35 36 37 36 37 37 103.8074 118.0457 93.1744 113.5912 109.8113 116.1528 117.1831 119.0684 116.8337 124.1218 117.2176 118.6537 122.4023 119.3839 115.5808 116.942 117.0078 111.9035 100.4762 109.7845 112.0545 112.6456 109.3085 103.7395 111.574 105.2683 112.3241 112.5642 110.9402 123.9533 124.041 112.0056 111.8412 112.3317 111.1482 106.9782 107.5041 106.7392 110.3299 111.9501 111.4991 106.6248 107.7899 108.437 119.4582 115.2719 125.1713 127.5195 114.0525 118.4259 121.3229 115.7627 122.9139 121.1036 118.0495 120.8459 110.5021 101.3928 110.4126 110.87 112.2404 110.9228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 20 20 17 17 17 1 1 21 21 16 16 32 32 13 13 32 32 18 18 16 16 19 19 16 16 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 6 6 19 19 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 2 2 2 3 3 3 7 7 7 7 7 7 11 11 11 12 12 12 17 17 20 20 20 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 16 16 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 11 11 11 12 12 12 13 21 13 21 13 21 14 22 23 15 24 25 18 19 35 36 37 5 8 5 8 5 7 5 7 9 10 9 10 8 10 17 33 8 9 17 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 9 33 9 33 10 34 10 34 102.029 -24.6888 -146.6757 61.5408 -168.9913 -37.0366 -152.9846 27.986 -47.0796 133.8909 83.5221 -95.5073 71.3732 -169.5548 -54.4757 -149.0972 -27.9545 92.4641 -2.8251 177.7118 -61.0235 -178.6259 63.7489 15.7484 -164.4063 -165.2352 14.6101 24.7925 -155.0526 -135.9935 44.1614 30.6194 -152.8043 -167.9179 8.6584 178.0594 1.8474 -1.0769 179.1904 -177.4165 -1.0636 -0.4873 179.8636 47.329 -72.9851 167.493 -64.6544 175.0316 55.5097 171.5949 51.2808 -68.2411 -45.842 72.7307 -165.5862 -166.4793 -47.9067 73.7765 67.4344 -173.9929 -52.3098 -179.7654 -0.0521 -0.3228 179.3905 -179.3386 0.3007 1.1455 -179.2152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10116 LenP2D= 31012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.07D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00296 0.00414 0.00594 0.00938 0.01027 0.01066 0.01320 0.01359 0.01410 0.01525 0.01725 0.01875 0.01941 0.02053 0.02055 0.02091 0.02154 0.02583 0.02709 0.04172 0.05259 0.05479 0.05595 0.05653 0.05674 0.05720 0.05783 0.05847 0.05865 0.08810 0.09971 0.10625 0.10937 0.11690 0.12440 0.13162 0.13238 0.13961 0.15500 0.15839 0.15871 0.15966 0.15999 0.16000 0.16001 0.16002 0.16016 0.16026 0.16115 0.16154 0.16297 0.18034 0.20830 0.21558 0.22093 0.22340 0.22677 0.23193 0.23596 0.24381 0.24774 0.24997 0.25006 0.25202 0.25334 0.26840 0.28022 0.30087 0.30761 0.30877 0.32477 0.32898 0.33085 0.33219 0.33307 0.33519 0.33800 0.33919 0.34010 0.34111 0.34173 0.34206 0.34280 0.34395 0.34542 0.36135 0.37933 0.38218 0.39812 0.40632 0.41509 0.42552 0.43133 0.43413 0.43714 0.43799 0.46151 0.46640 0.49415 0.50684 0.51912 0.55376 0.66741 1.00468 RFO step: Lambda=-1.15623866D-07. 1 2 3 0.00196712 0.00000205 0.00000000 0.00000108 0.00000005 0.00000005 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 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 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 3.29162 3.24124 2.99239 3.33530 2.82474 2.83115 2.36982 2.63174 2.77939 2.66951 1.93645 2.66889 2.65787 1.93419 2.56510 2.58040 2.60267 2.55878 2.89248 2.08411 2.09122 2.88269 2.09244 2.08658 2.08630 2.08451 2.09103 2.08380 2.08472 2.09011 2.67898 2.68828 2.06853 2.06862 2.09130 2.07678 2.09160 1.86116 2.02019 1.59500 1.94479 1.91393 2.09264 2.06340 2.11771 2.04474 2.17865 1.99573 2.10881 2.22107 2.07205 1.97168 2.03251 2.03140 1.94113 1.80353 1.91358 1.95730 1.94206 1.90109 1.84277 1.90825 1.88020 1.95285 1.95259 1.92368 2.14605 2.20126 1.93576 1.93231 1.92979 1.91609 1.90391 1.88732 1.89347 1.92434 1.93878 1.91434 1.89539 1.89335 1.89682 2.09953 1.97991 2.20311 2.20755 2.03846 2.03709 2.13006 2.01748 2.13557 2.13113 2.05479 2.09726 1.93783 1.83210 1.93863 1.91832 1.91790 1.91747 1.56458 -0.60962 -2.78117 1.22453 -2.83892 -0.48024 -2.90901 0.23415 -1.02011 2.12305 1.26217 -1.87786 1.50250 -2.67749 -0.65278 -2.98329 -0.87958 1.21099 -0.02130 3.13511 -1.05008 -3.12210 1.08966 0.31256 -2.81375 -2.83069 0.32618 0.26907 -2.88839 -2.65232 0.47340 0.37341 -2.80404 -2.97776 0.12797 -3.13631 0.04606 -0.02020 3.13370 -3.13288 -0.02967 -0.01308 3.13272 0.97583 -1.13631 3.05833 -1.03407 3.13698 1.04844 3.11476 1.00263 -1.08592 -1.02396 1.07810 -3.10784 -3.09824 -0.99619 1.10106 1.01653 3.11858 -1.06735 3.13928 -0.01545 -0.01711 3.11134 -3.12034 0.01695 0.03459 -3.11131 0.00006 0.00002 -0.00019 0.00001 0.00004 0.00006 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00018 -0.00028 -0.00018 0.00007 0.00020 -0.00017 -0.00011 -0.00001 0.00016 0.00001 -0.00009 0.00007 -0.00002 0.00000 -0.00001 -0.00006 0.00001 -0.00005 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00015 -0.00001 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-0.00081 -0.00015 -0.00010 -0.00020 -0.00014 0.00008 0.00032 0.00012 0.00037 0.00010 0.00002 -0.00009 0.00008 0.00003 0.00010 0.00004 0.00002 0.00003 0.00001 -0.00003 0.00010 0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00007 0.00018 -0.00010 0.00004 0.00002 -0.00009 0.00020 0.00014 0.00009 0.00005 0.00008 -0.00014 -0.00009 -0.00008 0.00004 0.00000 0.00000 0.00009 0.00003 -0.00001 0.00000 -0.00006 -0.00005 0.00009 0.00006 -0.00010 0.00001 0.00000 -0.00006 0.00003 -0.00007 0.00004 -0.00001 0.00005 -0.00012 0.00001 0.00002 0.00006 -0.00002 -0.00005 0.00000 0.00005 0.00002 0.00000 -0.00009 0.00008 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00134 -0.00146 -0.00136 -0.00051 -0.00031 -0.00038 0.00024 0.00034 0.00013 0.00023 0.00013 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-0.00006 -0.00020 0.00008 0.00011 0.00007 0.00002 0.00007 -0.00009 0.00019 0.00002 -0.00016 0.00003 0.00006 -0.00015 0.00004 -0.00015 0.00009 -0.00002 0.00005 -0.00001 -0.00015 0.00013 0.00000 -0.00001 0.00006 -0.00006 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00134 -0.00127 -0.00137 -0.00153 -0.00143 -0.00142 0.00077 0.00072 0.00068 0.00063 0.00059 0.00054 -0.00153 -0.00150 -0.00166 0.00112 0.00117 0.00110 0.00013 0.00018 0.00010 0.00011 0.00011 -0.00033 -0.00036 -0.00028 -0.00031 -0.00044 -0.00040 0.00032 0.00036 0.00171 0.00137 0.00098 0.00064 -0.00009 0.00030 -0.00014 0.00018 0.00002 -0.00035 0.00023 -0.00045 0.00139 0.00122 0.00149 0.00141 0.00124 0.00151 0.00150 0.00132 0.00159 -0.00043 -0.00053 -0.00057 -0.00039 -0.00049 -0.00054 -0.00062 -0.00072 -0.00076 0.00010 -0.00024 0.00005 -0.00029 -0.00014 0.00055 -0.00010 0.00059 3.29177 3.24108 2.99201 3.33521 2.82484 2.83145 2.36969 2.63164 2.77942 2.66968 1.93643 2.66890 2.65794 1.93417 2.56512 2.58038 2.60256 2.55880 2.89242 2.08411 2.09124 2.88265 2.09243 2.08653 2.08628 2.08453 2.09107 2.08380 2.08475 2.09011 2.67906 2.68829 2.06853 2.06862 2.09131 2.07678 2.09162 1.86111 2.02036 1.59491 1.94468 1.91394 2.09271 2.06346 2.11768 2.04484 2.17880 1.99562 2.10876 2.22084 2.07208 1.97176 2.03249 2.03144 1.94138 1.80339 1.91353 1.95729 1.94206 1.90103 1.84276 1.90819 1.88000 1.95292 1.95270 1.92375 2.14607 2.20133 1.93568 1.93250 1.92981 1.91593 1.90394 1.88739 1.89333 1.92437 1.93863 1.91442 1.89537 1.89340 1.89681 2.09938 1.98005 2.20311 2.20754 2.03852 2.03703 2.13009 2.01750 2.13552 2.13113 2.05479 2.09726 1.93784 1.83210 1.93863 1.91831 1.91791 1.91746 1.56324 -0.61089 -2.78254 1.22300 -2.84035 -0.48166 -2.90824 0.23487 -1.01943 2.12368 1.26276 -1.87732 1.50097 -2.67899 -0.65444 -2.98217 -0.87841 1.21209 -0.02117 3.13528 -1.04998 -3.12200 1.08977 0.31224 -2.81411 -2.83096 0.32587 0.26863 -2.88880 -2.65200 0.47376 0.37512 -2.80267 -2.97678 0.12862 -3.13640 0.04636 -0.02033 3.13388 -3.13286 -0.03002 -0.01285 3.13228 0.97722 -1.13509 3.05982 -1.03265 3.13822 1.04995 3.11626 1.00395 -1.08432 -1.02439 1.07757 -3.10841 -3.09864 -0.99668 1.10052 1.01591 3.11786 -1.06812 3.13938 -0.01569 -0.01706 3.11105 -3.12048 0.01750 0.03449 -3.11072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000019 0.008405 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.511922e-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 1 1 1 1 2 3 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 18 19 20 20 20 2 3 4 7 11 12 13 17 20 13 21 13 16 32 16 18 16 19 14 22 23 15 24 25 26 27 28 29 30 31 18 19 33 34 35 36 37 1.7419 1.7152 1.5835 1.765 1.4948 1.4982 1.2541 1.3927 1.4708 1.4126 1.0247 1.4123 1.4065 1.0235 1.3574 1.3655 1.3773 1.354 1.5306 1.1029 1.1066 1.5255 1.1073 1.1042 1.104 1.1031 1.1065 1.1027 1.1032 1.106 1.4177 1.4226 1.0946 1.0947 1.1067 1.099 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 2 2 2 3 3 4 1 1 17 1 1 13 13 13 16 16 16 2 2 2 14 14 22 3 3 3 15 15 24 5 5 7 11 11 11 26 26 27 12 12 12 29 29 30 8 8 9 6 6 18 9 9 17 10 10 17 6 6 6 35 35 36 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 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 20 20 20 20 20 20 3 4 7 4 7 7 11 12 20 13 21 21 16 32 32 18 19 14 22 23 22 23 23 15 24 25 24 25 25 7 8 8 26 27 28 27 28 28 29 30 31 30 31 31 9 10 10 18 19 19 17 33 33 17 34 34 35 36 37 36 37 37 106.6369 115.7482 91.3866 111.4285 109.6604 119.8992 118.2239 121.3357 117.1548 124.8274 114.3468 120.8258 127.258 118.7198 112.9692 116.4542 116.3907 111.2186 103.3346 109.6401 112.1453 111.2719 108.9245 105.583 109.3349 107.7277 111.89 111.875 110.2188 122.9598 126.1226 110.9111 110.7131 110.5688 109.7839 109.0862 108.1357 108.4881 110.2563 111.0836 109.6834 108.5977 108.4807 108.6795 120.2942 113.4407 126.229 126.4832 116.795 116.7167 122.0437 115.5934 122.359 122.1048 117.7308 120.164 111.0297 104.9714 111.0751 109.9117 109.8878 109.8628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 20 20 17 17 17 1 1 21 21 16 16 32 32 13 13 32 32 18 18 16 16 19 19 16 16 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 6 6 19 19 6 6 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 2 2 2 3 3 3 7 7 7 7 7 7 11 11 11 12 12 12 17 17 20 20 20 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 16 16 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 11 11 11 12 12 12 13 21 13 21 13 21 14 22 23 15 24 25 18 19 35 36 37 5 8 5 8 5 7 5 7 9 10 9 10 8 10 17 33 8 9 17 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 9 33 9 33 10 34 10 89.6439 -34.9289 -159.3493 70.1606 -162.658 -27.5157 -166.6739 13.4158 -58.4479 121.6418 72.3168 -107.5935 86.087 -153.409 -37.4018 -170.9299 -50.3964 69.3848 -1.2202 179.6284 -60.165 -178.8834 62.4329 17.9086 -161.2161 -162.1865 18.6888 15.4165 -165.4927 -151.9669 27.1239 21.395 -160.6595 -170.6132 7.3324 -179.6974 2.6393 -1.1572 179.548 -179.5008 -1.6999 -0.7491 179.4917 55.9107 -65.1058 175.2294 -59.2477 179.7358 60.071 178.4629 57.4464 -62.2185 -58.6684 61.7704 -178.066 -177.5163 -57.0775 63.0862 58.2428 178.6816 -61.1548 179.8676 -0.8853 -0.9805 178.2666 -178.7822 0.9712 1.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.1045609999998 AuxInfo=1/0/N:14,15,20,11,12,18,19,17,16,13,9,10,8,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,20.4/rA:37P4OOO1O1ONNN2N2CCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s8s9s10;s6;s9s17;s10s17;s6;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.656353 0.000000 1.618663 2.577460 0.000000 1.466717 2.679413 2.582948 0.000000 3.128345 4.380583 3.073867 3.839790 0.000000 9.229807 9.971597 9.300773 9.979952 6.417476 0.000000 1.770953 2.490914 2.774788 2.752691 2.311486 7.677235 0.000000 4.046388 4.795819 4.718440 4.733026 2.345177 5.487968 2.363571 0.000000 5.609064 6.349759 5.634919 6.518277 2.942904 3.707364 4.144635 2.406161 0.000000 6.394708 7.141235 6.959579 6.953808 4.147427 3.597595 4.731685 2.369209 2.450262 0.000000 2.655939 1.453088 3.509070 3.060185 5.688932 11.389078 3.803283 6.111406 7.785101 8.444476 0.000000 2.659828 3.113970 1.465919 3.917064 3.090318 8.682598 3.098526 4.662460 5.037041 6.757560 4.254977 0.000000 2.812936 3.815583 3.305397 3.609464 1.209115 6.442435 1.407248 1.443535 2.932968 3.678135 5.155853 3.375289 0.000000 3.244793 2.460536 4.499127 3.088120 6.206643 11.748306 4.173160 6.297334 8.293681 8.525406 1.516236 5.433116 5.532942 0.000000 3.816865 4.064703 2.345590 4.892610 4.423783 9.804490 4.576416 6.154028 6.278444 8.174695 4.880791 1.515724 4.861829 6.224417 0.000000 5.290533 6.053940 5.694716 6.018183 2.923231 4.076372 3.661418 1.415279 1.370630 1.389588 7.423554 5.396080 2.505263 7.692247 6.796494 0.000000 7.870360 8.616945 7.999661 8.628270 5.118511 1.372243 6.306486 4.124258 2.409546 2.409833 10.028682 7.438161 5.079547 10.380708 8.633397 2.710255 0.000000 6.953818 7.686452 6.889827 7.841329 4.166933 2.491611 5.501540 3.627855 1.358353 2.787786 9.127582 6.199887 4.271746 9.644782 7.319937 2.326128 1.405585 0.000000 7.586690 8.333796 7.993303 8.195470 5.078981 2.345124 5.941555 3.593803 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74218 1.22741 0.95270 1.02808 1.02791 0.12349 1.83064 1.83202 1.83257 0.16526 0.16469 0.16508 0.57741 0.59000 0.58592 0.29428 0.22260 0.17478 1.13230 0.85946 0.92788 0.94528 1.04029 1.30011 1.11745 0.29010 0.52145 0.40554 1.13232 0.85940 0.93093 0.96102 1.23187 1.01983 1.20373 0.45234 0.26219 0.42807 1.13251 0.85914 0.95640 0.99673 1.16008 1.15425 1.09409 0.44027 0.42209 0.36451 1.13244 0.85921 0.97412 0.83815 1.28960 1.07665 1.04821 0.40551 0.26013 0.29557 1.13230 0.85937 0.94601 0.88806 1.04383 1.09261 1.31103 0.24540 0.25872 0.47013 1.15921 0.83114 0.80545 0.83766 0.94800 1.10468 1.05172 0.23447 0.45647 0.37236 1.15915 0.83117 0.82198 0.73499 0.94609 0.98410 1.18525 0.14238 0.16997 0.47807 1.15975 0.83031 0.89111 0.73106 1.04267 1.03036 0.85283 0.11385 0.07326 0.27804 1.15975 0.83036 0.88847 0.72931 0.94835 1.12705 0.85279 -0.05729 0.27067 0.29356 1.17442 0.81424 0.75067 0.58629 0.68492 0.92139 0.97735 0.05643 0.08811 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0.25588 -2.6049 -1.0698 5.2595 5.9659 -96.0566 -115.9058 -134.8752 12.3550 13.7481 1.0145 19.5560 -0.2933 -19.2627 12.3550 13.7481 1.0145 -231.2094 -19.0594 18.5496 -52.9135 -68.9335 76.9681 -74.8334 -3.1367 13.2597 14.3718 -9326.1812 -1648.7329 -461.1113 501.4269 270.0720 7.0377 4.2692 57.6152 3.9119 -1930.4509 -1984.2340 -365.1067 20.9971 25.2625 -3.5603 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 0 287.1045609999998 AuxInfo=1/0/N:14,15,20,11,12,18,19,17,16,13,9,10,8,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,20.4/rA:37P4OOO1O1ONNN2N2CCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s8s9s10;s6;s9s17;s10s17;s6;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741852 0.000000 1.715191 2.772483 0.000000 1.583504 2.817441 2.726518 0.000000 3.151661 4.544583 3.252679 3.841014 0.000000 9.346160 10.209324 9.701785 9.983229 6.585060 0.000000 1.764966 2.509569 2.844993 2.899811 2.344315 7.770606 0.000000 4.001592 4.757097 4.811851 4.777530 2.378128 5.514212 2.326878 0.000000 5.754425 6.711022 5.970500 6.564888 2.966805 3.742677 4.282838 2.397249 0.000000 6.296642 6.970171 7.106267 6.899549 4.288731 3.658548 4.627092 2.327282 2.439098 0.000000 2.780488 1.494787 3.612631 3.244591 5.864838 11.661345 3.924862 6.172413 8.175235 8.350716 0.000000 2.803413 3.454186 1.498178 4.105319 3.296058 9.225796 3.188099 4.768331 5.508199 6.952538 4.492136 0.000000 2.821081 3.890903 3.450843 3.682237 1.254055 6.525769 1.412642 1.412315 2.977268 3.665163 5.295017 3.534319 0.000000 3.513391 2.496677 4.743925 3.436321 6.506994 12.005799 4.474890 6.511739 8.723049 8.511631 1.530637 5.774579 5.819883 0.000000 4.049264 4.652800 2.408199 5.112400 4.456843 10.250946 4.687738 6.188853 6.607231 8.297841 5.398381 1.525456 4.936143 6.778500 0.000000 5.305760 6.123356 5.905708 6.036942 3.018525 4.111963 3.676489 1.406482 1.357391 1.377275 7.558938 5.670030 2.525465 7.916763 6.968302 0.000000 7.961758 8.819970 8.359723 8.627790 5.266583 1.392655 6.378025 4.127184 2.434841 2.429950 10.270487 7.929427 5.142201 10.628695 9.023178 2.722489 0.000000 7.112534 8.066841 7.282374 7.868509 4.235803 2.509388 5.636820 3.618727 1.365491 2.782436 9.534218 6.753888 4.327633 10.054950 7.747220 2.314840 1.417657 0.000000 7.546475 8.270287 8.223978 8.143089 5.236519 2.397798 5.891145 3.565288 2.784085 1.354049 9.672561 7.956633 4.816278 9.863545 9.211058 2.321248 1.422579 2.418024 0.000000 10.012937 10.964647 10.135144 10.691023 7.063320 1.470790 8.531648 6.408103 4.277104 4.872364 12.434418 9.536798 7.221318 12.908549 10.384715 5.016772 2.443846 2.911853 3.737219 0.000000 2.378315 2.390010 3.564404 3.520205 3.241755 7.929618 1.024723 2.505579 4.642543 4.615221 3.800473 3.774443 2.128183 4.252851 5.291285 3.863052 6.549509 5.949790 5.916674 8.790571 0.000000 3.615589 2.052104 4.215086 4.303402 6.550958 12.144073 4.546176 6.730784 8.679574 8.869189 1.102865 4.809153 5.929799 2.198142 5.621737 8.088026 10.763640 10.023910 10.173980 12.906065 4.261716 0.000000 2.852907 2.137987 3.289370 3.086329 5.960792 12.108650 4.350664 6.665979 8.517790 8.921354 1.106628 4.332852 5.613033 2.190093 4.990099 8.025539 10.717474 9.883025 10.220001 12.794206 4.461438 1.797938 0.000000 2.980965 3.050662 2.137537 4.472845 3.867909 9.404774 3.167610 4.817974 5.749794 6.982001 4.121664 1.107272 3.767052 5.470891 2.193751 5.782818 8.097729 7.004093 8.025993 9.795070 3.455613 4.222370 4.164581 0.000000 3.098472 4.009864 2.114508 4.349300 2.459803 8.181560 2.968378 4.049037 4.479452 6.109148 5.232393 1.104172 2.870404 6.374572 2.191196 4.777210 6.907471 5.692653 7.028342 8.453201 3.653522 5.624446 5.175178 1.813928 0.000000 3.925606 2.730769 5.308310 4.036550 6.670605 11.684472 4.463363 6.275385 8.576423 8.112967 2.181074 6.177290 5.808532 1.104024 7.320423 7.657741 10.328604 9.871063 9.463380 12.669150 4.010166 2.547933 3.106984 5.746568 6.676803 0.000000 3.246662 2.800773 4.607068 2.718362 6.105327 11.667236 4.279866 6.225716 8.428751 8.192509 2.178534 5.812123 5.501177 1.103076 6.840249 7.611235 10.299893 9.744555 9.534850 12.572562 4.238589 3.109202 2.522838 5.701309 6.305120 1.797799 0.000000 4.483235 3.449822 5.546414 4.271607 7.544761 13.110734 5.561267 7.617999 9.821244 9.606167 2.171124 6.600389 6.905217 1.106524 7.459571 9.022967 11.734407 11.156530 10.959113 14.013473 5.344145 2.540245 2.543075 6.288366 7.291189 1.789908 1.793121 0.000000 4.322133 5.247406 2.633411 5.115615 4.392623 10.272527 5.047426 6.424463 6.679155 8.480674 5.957149 2.169731 5.111079 7.235965 1.102700 7.127748 9.078763 7.767490 9.343258 10.333127 5.800155 6.331261 5.431831 3.103586 2.525936 7.855101 7.143971 7.911097 0.000000 4.261172 4.585906 2.672336 5.243458 5.311732 11.262291 5.181762 6.940162 7.584105 9.131046 5.044316 2.180547 5.669778 6.487105 1.103186 7.837375 10.007484 8.765307 10.113126 11.444010 5.694461 5.161618 4.515739 2.533450 3.108784 7.112911 6.648058 7.032443 1.791339 0.000000 4.926757 5.405598 3.385737 6.104708 4.922865 10.153432 5.285367 6.523874 6.644179 8.487135 6.230961 2.164930 5.400412 7.649291 1.106039 7.149828 8.992530 7.679393 9.297529 10.180215 5.807911 6.328582 5.916769 2.551739 2.537347 8.105557 7.781064 8.345819 1.792339 1.794970 0.000000 4.165011 4.667248 5.265656 4.838453 3.228735 5.929717 2.497746 1.023530 3.262571 2.379694 6.001916 5.365144 2.105111 6.139381 6.848945 2.036997 4.588954 4.348914 3.728985 6.981660 2.343585 6.545675 6.623967 5.283159 4.791138 5.761217 5.873037 7.236208 7.150976 7.498621 7.239125 0.000000 7.641028 8.657561 7.578099 8.428740 4.643471 2.838333 6.286905 4.479844 2.086653 3.875796 10.122943 6.925347 4.961868 10.755180 7.735428 3.289268 2.206594 1.094621 3.435746 2.652808 6.680053 10.594018 10.390434 7.250400 5.832530 10.641945 10.453731 11.845684 7.687325 8.798885 7.559026 5.300154 0.000000 8.389362 9.029885 9.181420 8.918039 6.240759 2.617366 6.724024 4.426494 3.878457 2.100276 10.390971 8.963997 5.742686 10.465094 10.253632 3.313653 2.187919 3.421565 1.094666 4.082731 6.657255 10.882904 10.996534 8.987100 8.065949 9.985700 10.132974 11.543473 10.403741 11.132205 10.352461 4.392537 4.366340 0.000000 9.775057 10.873171 9.815699 10.355286 6.711978 2.134509 8.413884 6.390014 4.185675 5.083931 12.319441 9.283096 7.042587 12.807689 10.054183 5.049250 2.756179 2.888131 4.088424 1.106667 8.796068 12.857031 12.592808 9.662114 8.182963 12.655641 12.404144 13.904289 9.890658 11.131428 9.893995 7.051556 2.445980 4.565476 0.000000 11.070584 12.006343 11.226372 11.718135 8.134075 2.050886 9.568507 7.397074 5.342605 5.692049 13.474105 10.634049 8.267532 13.907751 11.477791 5.993791 3.317660 3.981640 4.448567 1.098986 9.795870 13.943542 13.854657 10.879670 9.551496 13.635572 13.562732 15.013593 11.419977 12.538747 11.257344 7.906229 3.746733 4.559025 1.805796 0.000000 9.928469 10.794926 9.932219 10.749224 7.026339 2.135197 8.445782 6.431140 4.209266 5.113296 12.282469 9.186355 7.182408 12.866270 9.969748 5.087465 2.773019 2.904591 4.103659 1.106829 8.673790 12.676775 12.642989 9.387090 8.116067 12.630234 12.611708 13.967507 9.983412 11.027317 9.661055 7.059112 2.440072 4.567769 1.811946 1.805388 0.000000 0.6544047 0.1114087 0.1000045 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= 226 226 226 227 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 9956 LenP2D= 30389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 227 227 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1325.70013268816 -1325.41749704815 0.282635640010 -1326.01808619164 -0.600589143491 -1326.19522940400 -0.177143212361 -1326.28484477566 -0.089615371658 -1326.29136782887 -0.006523053211 -1326.29223212588 -0.000864297010 -1326.29238989341 -0.000157767530 -1326.29242457411 -0.000034680696 -1326.29250577589 -0.000081201778 -1326.29250381700 0.000001958884 -1326.29250654543 -0.000002728425 -1326.29250652914 0.000000016289 -1326.29250660544 -0.000000076302 -1326.29250661080 -0.000000005360 -1326.29250661108 -0.000000000279 -1326.29250661104 0.000000000038 -1326.29250661109 -0.000000000050 -1326.29250661 18 1.321937690697e+03 -6.600987673886e+03 2.210376490525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02483053e+00 -4.20878427e-01 2.06924237e+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 15 8 8 8 8 8 7 7 7 7 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 -0.068752283 -0.016299203 0.068120148 0.000403038 0.004099559 0.026418943 -0.000363977 -0.030827754 -0.011560269 0.054031364 0.065438341 -0.101500919 -0.008073767 -0.049471133 -0.041961668 -0.005907554 0.003543570 -0.000421876 -0.008297225 0.007977654 0.008166728 -0.001139338 -0.006056290 -0.001965690 0.012620229 0.010455417 -0.001021853 0.017769507 0.000232229 -0.000666657 0.015526085 -0.002920808 0.019612298 -0.010782206 -0.018835032 -0.004394519 0.001089276 0.050886919 0.040658833 0.004170275 0.009872339 -0.010520842 0.001701431 -0.007898575 -0.000287782 -0.005526109 0.002049436 0.002692447 -0.001422565 0.014468490 -0.002158425 0.000862555 -0.003550473 -0.000715706 0.003194468 -0.003988421 0.001035812 -0.014064152 0.007561600 -0.000790260 0.001412158 -0.008750738 -0.008653496 0.006281366 0.001849364 -0.005385614 0.002135786 0.001127056 -0.000357141 -0.000406479 0.001237823 0.000333857 0.004280966 -0.000800264 0.006273049 -0.003217934 0.001179669 0.005428039 -0.000702350 -0.003078701 0.001261775 0.006042895 -0.000069713 0.003231249 -0.002521644 0.000601999 -0.001977193 0.003774515 0.001729762 0.003667102 -0.003853525 -0.003999748 0.003555725 -0.001818949 -0.003578913 0.000656836 -0.000523642 0.000599439 0.000043512 0.000728887 -0.002545667 0.000550120 0.001793326 -0.007252330 -0.004196314 -0.001847607 -0.008366586 0.000949102 0.001403182 -0.006620316 0.005880648 0.101500919 0.019225161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1326.32842561832 -1326.32845152698 -0.000025908659 -1326.32845054552 0.000000981463 -1326.32845167056 -0.000001125043 -1326.32845169492 -0.000000024364 -1326.32845170101 -0.000000006085 -1326.32845170143 -0.000000000420 -1326.32845170151 -0.000000000077 -1326.32845170152 -0.000000000016 -1326.32845170 9 1.320824100654e+03 -6.519597544050e+03 2.170460198035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.514477 -18.819459 -18.792665 -18.789792 -18.751585 -18.744124 -14.053724 -14.044964 -14.026551 -14.021341 -10.052943 -10.018394 -9.991548 -9.970415 -9.965062 -9.964496 -9.960390 -9.952308 -9.889317 -9.889071 -6.483098 -4.699784 -4.699192 -4.698798 -0.996538 -0.985070 -0.965642 -0.938132 -0.927812 -0.880385 -0.871662 -0.836831 -0.834840 -0.733662 -0.696411 -0.685404 -0.669963 -0.637725 -0.614588 -0.588644 -0.566319 -0.560009 -0.533657 -0.533221 -0.513150 -0.495804 -0.481270 -0.470186 -0.456482 -0.436988 -0.423136 -0.421279 -0.416987 -0.408159 -0.404762 -0.391694 -0.387114 -0.382820 -0.373033 -0.368546 -0.355077 -0.345906 -0.342738 -0.332174 -0.326733 -0.322752 -0.319798 -0.302283 -0.299553 -0.298058 -0.279707 -0.274348 -0.260528 -0.258015 -0.250934 -0.239168 -0.231975 -0.228900 -0.209634 -0.208693 -0.090291 -0.067868 -0.048546 -0.017416 -0.000263 0.018573 0.031868 0.052223 0.066232 0.071817 0.074441 0.083281 0.091408 0.095781 0.100931 0.105945 0.118080 0.120799 0.129732 0.134471 0.136821 0.146960 0.151447 0.160521 0.165782 0.167091 0.170605 0.171971 0.175166 0.186182 0.188940 0.193500 0.198186 0.200997 0.209968 0.215131 0.238806 0.242711 0.243751 0.248677 0.260673 0.265721 0.268785 0.269424 0.277950 0.278459 0.284173 0.288853 0.294602 0.300188 0.304953 0.312216 0.315519 0.320069 0.326545 0.335479 0.352440 0.356039 0.364951 0.374649 0.387008 0.401646 0.409195 0.413778 0.426337 0.438829 0.447829 0.460348 0.469642 0.480913 0.503316 0.519682 0.534527 0.543348 0.557838 0.565523 0.568784 0.590428 0.606004 0.619656 0.629624 0.634069 0.651794 0.671790 0.683612 0.689069 0.724444 0.740741 0.743946 0.750248 0.765391 0.773502 0.778488 0.793229 0.804918 0.813396 0.820700 0.836499 0.842777 0.866313 0.874349 0.877026 0.885939 0.895439 0.914196 0.932592 0.972809 0.980928 0.986425 0.994447 1.005179 1.024480 1.029825 1.050001 1.054073 1.069040 1.079302 1.084425 1.088381 1.096596 1.102672 1.131268 1.146365 1.162317 1.182889 1.208662 1.259194 1.269595 1.281454 1.329310 1.356564 1.427709 1.445309 1.526969 1.567499 1.702147 1.741900 1.752385 4.647707 4.688916 4.771721 6.224347 22.308794 22.380521 22.423975 22.469951 22.491747 22.497200 22.554005 22.614817 22.625040 22.625680 31.437992 31.464647 31.501406 31.516204 41.451772 41.477990 41.526312 41.540520 41.552457 166.582800 106.133627 29.116585 29.118044 29.117246 29.116962 29.118514 22.044495 22.045001 22.045935 22.045484 15.960565 15.957232 15.956143 15.958279 15.954417 15.954788 15.960774 15.960014 15.956799 15.956556 15.610132 14.676641 14.678034 14.673477 2.523572 2.336482 2.487309 1.976667 2.656908 2.744193 2.210257 2.110848 2.095882 1.867632 1.613402 1.564415 1.706446 1.765882 1.783488 1.869642 1.633635 1.673563 1.572052 1.631774 1.525394 1.738417 1.674780 1.664252 1.585466 1.183525 1.118569 1.413530 1.393300 1.380971 1.392179 1.356837 1.711187 1.403385 2.057011 1.898144 1.568807 1.560142 1.303615 1.474475 1.425657 1.264481 2.148569 1.661653 1.462057 1.947425 1.977729 1.925314 2.099451 2.056602 2.194915 2.241191 2.355513 2.339312 1.971016 1.997388 1.719249 2.005622 3.357815 2.221317 2.453713 2.001584 2.552975 1.667795 2.161155 2.203577 1.463912 1.876540 1.535957 1.344455 1.311464 1.441149 1.468971 1.364121 1.798716 1.635657 1.625592 2.299401 1.199058 1.858211 1.063413 1.239201 1.402900 1.262598 1.401420 1.399594 1.268293 1.277194 1.424661 1.457001 1.254450 1.671473 1.414542 1.422630 1.478411 1.326476 1.517315 1.681806 1.438084 1.408698 1.591397 1.511423 1.495407 1.698400 1.598422 1.706314 2.072630 1.924450 1.856733 1.637816 1.480063 1.710923 2.135963 2.092959 2.161765 1.920475 2.881119 1.997956 2.404356 2.321001 2.345297 2.324446 2.086502 2.529423 2.216538 2.734394 2.726037 2.563349 2.757148 2.376568 3.290250 2.344233 2.384986 2.392004 1.824692 2.145827 2.108179 2.413650 2.258387 2.137452 2.618035 2.609846 2.596601 2.541300 2.471837 2.476492 2.723945 2.748871 2.696935 2.714045 2.764656 2.678061 2.683461 2.850834 2.801850 2.742857 2.894430 2.859486 2.884849 2.859115 2.839059 2.930182 2.999153 2.842272 2.793485 2.767990 2.898366 2.772345 2.527155 2.797506 2.656078 2.585051 2.572221 2.596544 2.687933 2.663054 2.692660 2.902436 2.835451 3.054887 2.700286 2.741761 2.833618 3.058754 2.932196 3.351646 3.674929 4.026953 3.959389 4.820800 4.955693 5.144017 5.399871 5.297625 11.477126 11.477208 11.481955 25.457956 57.403844 57.397829 57.398844 57.405223 57.390799 57.404772 57.402812 57.381046 57.383694 57.385415 80.072292 80.075226 80.073989 80.068682 105.850473 105.850300 105.841907 105.844281 105.844344 431.432295 1.320824100654D+03 PT4107.200S 2017-11-17T00:23:05.000+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 P O O O O O N N N N 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 1.462971 -0.539870 -0.481694 -0.580074 -0.179615 -0.247467 -0.801156 -0.453135 -0.003234 -0.043016 -0.258468 -0.232185 0.334149 -0.676040 -0.681133 0.017146 0.331074 -0.349733 -0.350564 -0.534337 0.359649 0.221773 0.222713 0.225644 0.270094 0.219004 0.280775 0.220104 0.243923 0.221876 0.211388 0.335720 0.258033 0.265537 0.231578 0.250966 0.227605 0.00000 -18.74412 -14.05372 -14.04496 -14.02655 -14.02134 -10.05294 -10.01839 -9.99155 -9.97041 -9.96506 -9.96450 -9.96039 -9.95231 -9.88932 -9.88907 -6.48310 -4.69978 -4.69919 -4.69880 -0.99654 -0.98507 -0.96564 -0.93813 -0.92781 -0.88039 -0.87166 -0.83683 -0.83484 -0.73366 -0.69641 -0.68540 -0.66996 -0.63772 -0.61459 -0.58864 -0.56632 -0.56001 -0.53366 -0.53322 -0.51315 -0.49580 -0.48127 -0.47019 -0.45648 -0.43699 -0.42314 -0.42128 -0.41699 -0.40816 -0.40476 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74225 1.22732 0.95402 1.02712 1.04225 0.20376 1.82870 1.82913 1.83061 0.16610 0.16543 0.16483 0.54357 0.55153 0.57220 0.30818 0.26193 0.14089 1.13244 0.85938 0.93721 0.95296 1.01950 1.27210 1.10423 0.31694 0.51384 0.44547 1.13247 0.85930 0.94203 0.96528 1.23110 0.97017 1.18765 0.47674 0.29290 0.42813 1.13274 0.85901 0.96951 1.00885 1.15809 1.14913 1.00214 0.47352 0.45502 0.36897 1.13254 0.85914 0.97790 0.85879 1.30008 1.04321 1.03273 0.42220 0.27773 0.30597 1.13234 0.85936 0.94711 0.89744 1.01534 1.10638 1.30638 0.23049 0.29256 0.46937 1.15920 0.83115 0.80516 0.84598 0.93868 1.12709 1.04187 0.25078 0.46848 0.36707 1.15911 0.83118 0.82476 0.71971 0.95825 1.01553 1.15855 0.12933 0.18798 0.43407 1.15976 0.83028 0.89316 0.73329 1.01178 1.06084 0.85262 0.05858 0.11168 0.27255 1.15976 0.83034 0.88918 0.73490 0.96505 1.10034 0.86187 -0.00971 0.23137 0.29560 1.17447 0.81425 0.75147 0.59707 0.66883 0.91725 0.97559 0.06097 0.09355 0.19340 1.17446 0.81421 0.75153 0.61248 0.91784 0.81130 0.83853 0.14724 0.03343 0.11504 1.17449 0.81446 0.79370 0.12115 0.83688 0.83241 0.81471 0.08967 0.07411 0.10660 1.17423 0.81441 0.72824 0.67262 0.92273 0.85767 0.93818 0.20859 0.10595 0.22569 1.17423 0.81436 0.72709 0.68175 0.92067 0.86266 0.93427 0.20226 0.12074 0.22697 1.17434 0.81439 0.77872 0.25236 0.84884 0.88026 0.82558 -0.01386 0.21498 0.19938 1.17439 0.81416 0.77414 0.27675 0.77476 0.95316 0.82799 -0.02121 -0.11893 0.20696 1.17436 0.81417 0.76438 0.48309 0.86533 0.95812 0.78003 0.09522 0.16505 0.24210 1.17439 0.81411 0.76769 0.51664 0.88500 0.94626 0.75913 0.10541 0.17565 0.20618 1.17435 0.81431 0.74904 0.69386 0.92441 0.74687 0.96247 0.19726 0.08593 0.18209 0.47984 0.15447 0.51529 0.25894 0.51378 0.26067 0.51494 0.27501 0.51104 0.22713 0.50900 0.27167 0.50564 0.22956 0.50668 0.28184 0.50742 0.24860 0.50900 0.26570 0.50673 0.28687 0.48626 0.17769 0.51451 0.22473 0.51079 0.22271 0.51075 0.25804 0.51231 0.23416 0.51113 0.26168 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 P O O O O O N N N N 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 1.440151 -0.554069 -0.485772 -0.576983 -0.210275 -0.256781 -0.835452 -0.418486 0.015457 -0.058690 -0.246853 -0.216066 0.341812 -0.648307 -0.664994 0.024990 0.337811 -0.341840 -0.350465 -0.530602 0.365683 0.225772 0.225548 0.210051 0.261834 0.219327 0.264802 0.211476 0.243981 0.225302 0.206402 0.336042 0.260761 0.266500 0.231207 0.253528 0.227196 0.00000 -1.31729762e+00 -3.16252820e-01 2.12545811e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3482 -0.8038 5.4024 6.4064 -90.2025 -117.6049 -135.0331 12.3085 17.8329 0.2208 24.0777 -3.3247 -20.7529 12.3085 17.8329 0.2208 -251.5485 -12.7671 6.2539 -44.4229 -60.4299 48.8723 -75.1665 0.2063 9.6203 2.8112 -9364.3752 -1797.9933 -461.4325 659.6904 376.7807 -25.7166 -48.5758 72.6066 -36.9629 -2029.0933 -2087.6931 -386.1730 26.2291 33.4856 -6.9922 0 -1326.3284517 6.667E-9 3.281E-5 17.9011489,-2.471842,-15.4293069,9.1510345,13.2583502,0.1641634 C01 [X(C10H17N4O5P1)] -1.3172976 -0.3162528 2.1254581 @ 0.000057736 0.000074293 -0.000204883 -0.000031309 0.000022345 0.000048912 -0.000009068 0.000025151 -0.000056601 -0.000059999 -0.000072871 0.000160905 0.000003687 0.000001893 -0.000009699 0.000017495 0.000002583 -0.000005143 0.000026545 0.000016865 0.000025187 0.000003882 0.000007006 0.000036477 0.000010719 -0.000001948 0.000007364 0.000016471 -0.000023319 0.000010399 0.000035529 -0.000002349 0.000016674 0.000004231 -0.000056973 0.000054488 -0.000026772 -0.000023954 -0.000021319 -0.000013302 0.000006614 0.000005088 -0.000012234 -0.000007199 -0.000017909 -0.000029508 0.000028782 -0.000016990 -0.000043439 0.000027605 0.000015573 0.000020415 -0.000018194 -0.000009355 0.000014110 0.000002335 -0.000049190 -0.000022879 0.000005453 -0.000003225 -0.000010557 0.000001713 -0.000015745 -0.000008643 0.000000367 -0.000002084 0.000012493 -0.000004611 0.000005766 -0.000002117 0.000006252 0.000001504 0.000014578 0.000003439 -0.000004058 0.000003277 0.000001385 0.000007799 -0.000000044 -0.000001244 0.000008837 0.000014150 -0.000005199 0.000002222 -0.000001863 0.000004340 0.000000777 0.000004923 0.000008403 0.000002617 0.000000327 -0.000001321 0.000007761 0.000003847 -0.000005407 -0.000001091 0.000001127 0.000002474 -0.000000376 -0.000002008 -0.000003691 0.000017724 0.000004456 -0.000006403 -0.000012492 0.000002125 -0.000004366 -0.000006188 0.000001619 -0.000010251 0.000000273 287.1045609999998 AuxInfo=1/0/N:14,15,20,11,12,18,19,17,16,13,9,10,8,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,20.4/rA:37P4OOO1O1ONNN2N2CCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s8s9s10;s6;s9s17;s10s17;s6;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213519 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H17N4O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.1045609999998 0 1 AuxInfo=1/0/N:14,15,20,11,12,18,19,17,16,13,9,10,8,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,20.4/rA:37P4OOO1O1ONNN2N2CCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s8s9s10;s6;s9s17;s10s17;s6;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5466.inp" -scrdir="/scratch/" chk=000213519-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 000213519 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 31 16 16 16 16 16 14 14 14 14 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 30.9737634 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000042 0.082103 0.028156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.157473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.9847711987 242 560 242 80 80 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 37 37 37 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 0 287.1045609999998 AuxInfo=1/0/N:14,15,20,11,12,18,19,17,16,13,9,10,8,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,20.4/rA:37P4OOO1O1ONNN2N2CCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s8s9s10;s6;s9s17;s10s17;s6;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741852 0.000000 1.715191 2.772483 0.000000 1.583503 2.817441 2.726518 0.000000 3.151661 4.544583 3.252680 3.841014 0.000000 9.346161 10.209324 9.701786 9.983229 6.585060 0.000000 1.764966 2.509569 2.844994 2.899810 2.344316 7.770606 0.000000 4.001592 4.757097 4.811852 4.777529 2.378128 5.514213 2.326878 0.000000 5.754425 6.711021 5.970500 6.564888 2.966804 3.742678 4.282837 2.397248 0.000000 6.296642 6.970171 7.106267 6.899549 4.288730 3.658548 4.627092 2.327283 2.439098 0.000000 2.780487 1.494788 3.612632 3.244591 5.864838 11.661345 3.924862 6.172413 8.175234 8.350716 0.000000 2.803414 3.454186 1.498177 4.105319 3.296059 9.225797 3.188100 4.768331 5.508199 6.952538 4.492136 0.000000 2.821082 3.890904 3.450843 3.682237 1.254055 6.525769 1.412642 1.412314 2.977267 3.665163 5.295018 3.534320 0.000000 3.513391 2.496678 4.743925 3.436322 6.506994 12.005800 4.474890 6.511739 8.723049 8.511632 1.530637 5.774579 5.819884 0.000000 4.049265 4.652800 2.408199 5.112400 4.456844 10.250946 4.687738 6.188853 6.607231 8.297841 5.398382 1.525456 4.936144 6.778500 0.000000 5.305760 6.123356 5.905708 6.036941 3.018524 4.111964 3.676489 1.406482 1.357391 1.377276 7.558937 5.670030 2.525464 7.916763 6.968301 0.000000 7.961758 8.819970 8.359723 8.627790 5.266583 1.392655 6.378025 4.127184 2.434842 2.429950 10.270487 7.929427 5.142201 10.628695 9.023178 2.722490 0.000000 7.112535 8.066841 7.282375 7.868509 4.235802 2.509389 5.636820 3.618727 1.365491 2.782436 9.534218 6.753889 4.327632 10.054950 7.747220 2.314840 1.417656 0.000000 7.546475 8.270287 8.223978 8.143088 5.236518 2.397798 5.891144 3.565287 2.784085 1.354049 9.672560 7.956634 4.816277 9.863545 9.211058 2.321249 1.422579 2.418024 0.000000 10.012938 10.964647 10.135145 10.691023 7.063320 1.470791 8.531649 6.408103 4.277105 4.872365 12.434418 9.536799 7.221318 12.908549 10.384715 5.016773 2.443847 2.911853 3.737220 0.000000 2.378315 2.390010 3.564404 3.520204 3.241755 7.929618 1.024722 2.505579 4.642543 4.615221 3.800473 3.774443 2.128183 4.252851 5.291285 3.863052 6.549509 5.949790 5.916673 8.790572 0.000000 3.615588 2.052104 4.215086 4.303402 6.550958 12.144073 4.546175 6.730783 8.679574 8.869189 1.102864 4.809152 5.929799 2.198142 5.621738 8.088025 10.763640 10.023910 10.173980 12.906065 4.261716 0.000000 2.852906 2.137987 3.289370 3.086329 5.960792 12.108651 4.350664 6.665979 8.517790 8.921354 1.106629 4.332851 5.613033 2.190093 4.990099 8.025538 10.717474 9.883025 10.220001 12.794206 4.461438 1.797938 0.000000 2.980966 3.050662 2.137538 4.472845 3.867910 9.404775 3.167611 4.817974 5.749794 6.982001 4.121665 1.107272 3.767053 5.470892 2.193751 5.782818 8.097730 7.004093 8.025993 9.795070 3.455614 4.222370 4.164581 0.000000 3.098472 4.009864 2.114508 4.349299 2.459803 8.181560 2.968378 4.049037 4.479452 6.109148 5.232393 1.104172 2.870404 6.374572 2.191196 4.777210 6.907471 5.692653 7.028342 8.453202 3.653523 5.624446 5.175178 1.813928 0.000000 3.925606 2.730770 5.308311 4.036551 6.670605 11.684472 4.463363 6.275385 8.576423 8.112967 2.181074 6.177290 5.808532 1.104025 7.320424 7.657741 10.328605 9.871064 9.463380 12.669150 4.010166 2.547933 3.106985 5.746569 6.676803 0.000000 3.246661 2.800773 4.607068 2.718362 6.105326 11.667236 4.279865 6.225716 8.428750 8.192509 2.178534 5.812123 5.501177 1.103076 6.840249 7.611234 10.299893 9.744554 9.534849 12.572562 4.238588 3.109201 2.522838 5.701309 6.305120 1.797799 0.000000 4.483234 3.449822 5.546414 4.271606 7.544760 13.110733 5.561267 7.617998 9.821243 9.606167 2.171123 6.600389 6.905216 1.106523 7.459571 9.022967 11.734407 11.156530 10.959112 14.013473 5.344144 2.540244 2.543075 6.288365 7.291188 1.789908 1.793121 0.000000 4.322133 5.247406 2.633411 5.115614 4.392624 10.272528 5.047426 6.424463 6.679154 8.480674 5.957149 2.169730 5.111079 7.235965 1.102700 7.127748 9.078763 7.767491 9.343258 10.333128 5.800155 6.331260 5.431830 3.103586 2.525936 7.855101 7.143970 7.911096 0.000000 4.261172 4.585905 2.672335 5.243457 5.311733 11.262291 5.181762 6.940161 7.584105 9.131045 5.044316 2.180547 5.669778 6.487104 1.103186 7.837375 10.007485 8.765308 10.113126 11.444010 5.694461 5.161618 4.515738 2.533450 3.108783 7.112911 6.648057 7.032442 1.791338 0.000000 4.926757 5.405598 3.385738 6.104708 4.922866 10.153432 5.285367 6.523874 6.644178 8.487135 6.230962 2.164930 5.400412 7.649291 1.106039 7.149827 8.992530 7.679393 9.297528 10.180215 5.807911 6.328583 5.916769 2.551739 2.537347 8.105558 7.781064 8.345819 1.792339 1.794971 0.000000 4.165011 4.667248 5.265656 4.838453 3.228734 5.929717 2.497746 1.023530 3.262570 2.379694 6.001916 5.365145 2.105111 6.139381 6.848945 2.036996 4.588954 4.348914 3.728985 6.981660 2.343584 6.545675 6.623967 5.283159 4.791138 5.761217 5.873037 7.236208 7.150976 7.498621 7.239125 0.000000 7.641028 8.657561 7.578100 8.428740 4.643471 2.838333 6.286905 4.479843 2.086653 3.875795 10.122943 6.925348 4.961868 10.755181 7.735429 3.289268 2.206593 1.094620 3.435746 2.652808 6.680053 10.594018 10.390434 7.250400 5.832530 10.641945 10.453731 11.845684 7.687326 8.798885 7.559026 5.300154 0.000000 8.389362 9.029885 9.181421 8.918039 6.240758 2.617366 6.724024 4.426494 3.878457 2.100276 10.390971 8.963997 5.742685 10.465094 10.253632 3.313654 2.187919 3.421565 1.094666 4.082732 6.657255 10.882904 10.996534 8.987100 8.065949 9.985700 10.132974 11.543473 10.403741 11.132205 10.352461 4.392537 4.366339 0.000000 9.775058 10.873171 9.815700 10.355286 6.711978 2.134509 8.413885 6.390014 4.185676 5.083931 12.319442 9.283097 7.042587 12.807689 10.054184 5.049251 2.756179 2.888131 4.088424 1.106667 8.796068 12.857031 12.592808 9.662115 8.182963 12.655641 12.404143 13.904289 9.890658 11.131429 9.893995 7.051556 2.445980 4.565476 0.000000 11.070584 12.006342 11.226372 11.718135 8.134075 2.050886 9.568507 7.397074 5.342606 5.692048 13.474104 10.634050 8.267532 13.907751 11.477791 5.993791 3.317660 3.981640 4.448567 1.098985 9.795870 13.943541 13.854656 10.879670 9.551496 13.635572 13.562731 15.013593 11.419977 12.538747 11.257344 7.906229 3.746733 4.559024 1.805795 0.000000 9.928469 10.794926 9.932219 10.749224 7.026339 2.135197 8.445782 6.431141 4.209267 5.113296 12.282469 9.186356 7.182408 12.866271 9.969748 5.087466 2.773019 2.904591 4.103659 1.106829 8.673790 12.676775 12.642989 9.387090 8.116067 12.630234 12.611708 13.967506 9.983413 11.027317 9.661054 7.059112 2.440072 4.567769 1.811946 1.805388 0.000000 C10H17N4O5P 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 0 287.1045609999998 AuxInfo=1/0/N:14,15,20,11,12,18,19,17,16,13,9,10,8,7,5,4,6,2,3,1/E:(1,2)(4,5)(6,7)(11,12)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,20.4/rA:37P4OOO1O1ONNN2N2CCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s8s9s10;s6;s9s17;s10s17;s6;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6544047 0.1114087 0.1000045 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= 12561 NPrTT= 63305 LenC2= 9956 LenP2D= 30389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1325.71851774834 -1325.10941964136 0.609098106971 -1325.90224856263 -0.792828921262 -1326.17640815712 -0.274159594492 -1326.30011051894 -0.123702361817 -1326.32100845086 -0.020897931927 -1326.32766634276 -0.006657891892 -1326.32850236472 -0.000836021963 -1326.32862580904 -0.000123444320 -1326.32863460633 -0.000008797292 -1326.32843717692 0.000197429406 -1326.32842994444 0.000007232485 -1326.32843828857 -0.000008344127 -1326.32843832992 -0.000000041352 -1326.32843843161 -0.000000101694 -1326.32843844073 -0.000000009123 -1326.32843844150 -0.000000000765 -1326.32843844152 -0.000000000025 -1326.32843844154 -0.000000000020 -1326.32843844 19 1.320824157113e+03 -6.519597576469e+03 2.170460209715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468379. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.34D+02 1.39D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.83D+02 3.86D+00. 111 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 6.90D-01 8.27D-02. 111 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.17D-04 2.48D-03. 80 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 7.42D-08 2.51D-05. 13 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 8.46D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.02D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.091 -11.900 177.732 0.963 3.484 117.232 412.634 -11.676 338.800 10.275 20.087 227.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2469.800S 2017-11-17T00:33:32.000+01:00 -76.51447 -18.81946 -18.79267 -18.78979 -18.75158 -18.74412 -14.05373 -14.04496 -14.02655 -14.02134 -10.05294 -10.01839 -9.99155 -9.97042 -9.96506 -9.96450 -9.96039 -9.95231 -9.88932 -9.88907 -6.48310 -4.69978 -4.69919 -4.69880 -0.99654 -0.98507 -0.96564 -0.93813 -0.92781 -0.88039 -0.87166 -0.83683 -0.83484 -0.73366 -0.69641 -0.68540 -0.66996 -0.63773 -0.61459 -0.58864 -0.56632 -0.56001 -0.53366 -0.53322 -0.51315 -0.49580 -0.48127 -0.47018 -0.45648 -0.43699 -0.42313 -0.42128 -0.41699 -0.40816 -0.40476 -0.39169 -0.38711 -0.38282 -0.37303 -0.36855 -0.35508 -0.34591 -0.34274 -0.33217 -0.32673 -0.32275 -0.31980 -0.30228 -0.29955 -0.29806 -0.27971 -0.27435 -0.26053 -0.25801 -0.25094 -0.23917 -0.23197 -0.22890 -0.20964 -0.20869 -0.09029 -0.06787 -0.04855 -0.01741 -0.00027 0.01857 0.03187 0.05222 0.06623 0.07182 0.07444 0.08328 0.09141 0.09578 0.10093 0.10595 0.11808 0.12080 0.12973 0.13447 0.13682 0.14696 0.15145 0.16052 0.16577 0.16709 0.17060 0.17197 0.17517 0.18618 0.18894 0.19350 0.19819 0.20100 0.20996 0.21513 0.23881 0.24271 0.24375 0.24868 0.26067 0.26571 0.26878 0.26943 0.27794 0.27845 0.28416 0.28884 0.29460 0.30019 0.30495 0.31221 0.31552 0.32007 0.32654 0.33548 0.35244 0.35603 0.36496 0.37464 0.38701 0.40164 0.40920 0.41378 0.42634 0.43882 0.44783 0.46035 0.46965 0.48091 0.50332 0.51969 0.53454 0.54335 0.55785 0.56553 0.56878 0.59043 0.60600 0.61966 0.62962 0.63407 0.65180 0.67179 0.68361 0.68908 0.72444 0.74074 0.74393 0.75025 0.76539 0.77351 0.77849 0.79323 0.80492 0.81340 0.82072 0.83651 0.84278 0.86631 0.87435 0.87702 0.88594 0.89544 0.91419 0.93260 0.97281 0.98094 0.98643 0.99443 1.00518 1.02448 1.02983 1.05000 1.05407 1.06904 1.07930 1.08442 1.08838 1.09659 1.10267 1.13126 1.14637 1.16232 1.18289 1.20866 1.25920 1.26959 1.28145 1.32931 1.35654 1.42770 1.44528 1.52696 1.56750 1.70214 1.74190 1.75238 4.64773 4.68892 4.77172 6.22435 22.30879 22.38052 22.42398 22.46995 22.49174 22.49720 22.55400 22.61482 22.62504 22.62568 31.43799 31.46465 31.50141 31.51621 41.45177 41.47799 41.52631 41.54052 41.55246 166.58280 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 P O O O O O N N N N 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 1.440122 -0.554048 -0.485774 -0.576962 -0.210262 -0.256774 -0.835478 -0.418440 0.015487 -0.058700 -0.246846 -0.216016 0.341786 -0.648381 -0.665000 0.024992 0.337784 -0.341899 -0.350452 -0.530604 0.365693 0.225768 0.225554 0.210031 0.261826 0.219348 0.264820 0.211486 0.243978 0.225300 0.206401 0.336039 0.260785 0.266499 0.231209 0.253529 0.227200 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 P O O O O O N N N N C C C C C C C C C C 1.440122 -0.554048 -0.485774 -0.576962 -0.210262 -0.256774 -0.469785 -0.082402 0.015487 -0.058700 0.204475 0.255841 0.341786 0.047274 0.010679 0.024992 0.337784 -0.081114 -0.083953 0.181334 0.00000 -1.32242511e+00 1.66811757e-01 -2.13922051e+00 2.81090960e+02 -1.19000783e+01 1.77732032e+02 9.63353431e-01 3.48407997e+00 1.17232301e+02 -12.3780 -4.9825 -0.0014 -0.0007 -0.0001 2.4131 17.2012 18.0414 26.4245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3394 18.0363 26.1280 28.2393 37.6241 52.3993 72.4561 78.9674 90.6082 96.6124 114.6414 131.5018 152.1187 175.9871 193.0025 204.9288 223.9817 230.1366 243.0193 255.4225 268.7725 286.1567 333.0339 352.9978 385.6249 399.0852 405.9948 417.1663 448.1832 474.6936 513.7341 542.3807 552.5870 606.8176 614.6518 625.6553 663.8347 694.2339 719.9000 776.0856 789.1098 792.4656 800.5597 818.1941 869.0235 877.1661 889.2709 893.1785 927.6106 958.6112 998.0400 1008.9925 1014.8714 1029.4350 1066.6061 1095.8555 1106.5941 1112.6529 1132.2264 1137.4955 1148.9656 1156.6300 1203.5394 1234.2570 1260.4124 1268.2680 1276.8047 1344.9891 1349.4861 1355.4753 1357.3149 1370.7908 1389.5050 1392.5590 1425.8908 1444.6279 1456.8273 1459.9224 1467.5081 1467.7270 1469.6363 1476.8883 1478.5339 1484.8368 1488.8501 1517.0478 1568.8275 1657.4698 2968.2008 2987.6543 2990.8587 2995.6272 3005.4405 3060.2347 3067.7709 3077.3283 3083.8007 3091.6057 3110.4513 3112.7351 3136.2004 3149.5554 3156.7952 3523.4194 3534.1634 3.3916 4.0472 3.2502 4.9383 3.4218 2.4399 4.0355 3.2322 6.9548 4.5451 4.9990 5.2404 3.8992 5.3919 3.9876 2.8836 1.4691 2.1627 1.5363 1.3555 3.6249 5.5838 6.2528 6.2195 5.8816 5.2711 4.7353 4.3560 4.6210 4.5731 2.4463 5.9075 1.4090 5.6311 5.1354 1.4996 5.5770 8.0978 6.8400 7.1008 8.3119 6.2142 1.1698 1.0939 3.3649 4.7351 3.0227 2.0072 1.4035 8.6206 4.0632 3.4025 2.7552 4.1055 10.5925 2.1584 2.3382 1.2575 1.4136 1.8641 1.5756 1.4933 3.1647 2.7709 1.1524 1.1161 3.2747 1.3839 2.1760 1.5619 1.3128 1.7652 1.2333 1.2415 1.8498 1.6319 1.0400 1.0401 1.0550 1.0760 1.0769 1.2176 2.4180 1.0758 1.0542 3.5531 5.6187 7.8631 1.0326 1.0360 1.0519 1.0423 1.0621 1.1046 1.1064 1.1030 1.0978 1.0978 1.1035 1.1026 1.1000 1.0921 1.0935 1.0768 1.0760 0.0005 0.0008 0.0013 0.0023 0.0029 0.0039 0.0125 0.0119 0.0336 0.0250 0.0387 0.0534 0.0532 0.0984 0.0875 0.0714 0.0434 0.0675 0.0535 0.0521 0.1543 0.2694 0.4086 0.4566 0.5153 0.4946 0.4599 0.4466 0.5469 0.6071 0.3804 1.0239 0.2535 1.2217 1.1431 0.3459 1.4480 2.2995 2.0886 2.5198 3.0495 2.2993 0.4417 0.4315 1.4972 2.1466 1.4084 0.9435 0.7115 4.6674 2.3846 2.0409 1.6720 2.5634 7.1000 1.5272 1.6869 0.9172 1.0676 1.4210 1.2255 1.1770 2.7009 2.4870 1.0786 1.0577 3.1454 1.4750 2.3347 1.6908 1.4250 1.9543 1.4029 1.4185 2.2159 2.0066 1.3005 1.3061 1.3387 1.3657 1.3703 1.5648 3.1143 1.3975 1.3768 4.8179 8.1478 12.7272 5.3599 5.4486 5.5439 5.5108 5.6524 6.0950 6.1347 6.1543 6.1512 6.1823 6.2904 6.2941 6.3744 6.3830 6.4202 7.8761 7.9185 0.7640 1.4863 0.5424 0.3687 0.3054 1.0806 1.5505 6.3815 7.4388 3.8622 3.0000 5.2995 0.5148 4.0019 0.7045 13.5091 0.3267 2.2443 1.6303 7.5935 11.2868 6.3267 13.7158 1.2509 22.9622 32.0749 22.6337 0.6284 5.2893 36.1610 5.6366 6.9828 74.3667 64.8388 28.9843 116.7737 97.1495 99.5105 76.5294 38.9181 9.8767 43.3698 4.0039 3.6500 182.9875 75.0196 123.7217 29.5307 7.6831 75.7907 29.9041 168.3796 122.5513 59.4823 144.8256 18.4539 32.7120 0.1176 3.2682 176.8341 12.4329 131.0938 101.5939 137.2319 3.8746 1.7126 106.1235 288.5095 4.1207 17.9803 3.0802 471.0106 28.3652 24.2480 79.2327 9.2706 9.6051 13.2558 21.8441 6.1388 87.7701 180.5147 877.1451 6.2682 9.3229 109.3511 1.6071 183.3089 54.9056 22.8787 22.2251 28.2024 35.0930 40.4330 4.1056 7.7720 35.4465 27.6280 27.2725 30.0361 24.3665 16.1675 14.9030 16.2426 62.0338 15 8 8 8 8 8 7 7 7 7 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 0.02 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