Gaussian 09 GINC-KIMIK2064 CBGUSER 000208835 EM64L-G09RevD.01 13-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 254.13809999999984 0 1 AuxInfo=1/0/N:17,13,14,10,15,12,11,16,18,19,9,6,5,7,8,3,2,1,4/CRV:5.3,8.3,9.3,10.3,15.2,19.1/rA:36OOOO1NNNN2NCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s1s10;s2s11;s6s10;s3s12;s5;s6s7s15;s14;s4s8s15;s7s8s9;s10;s11;s12;s13;s13;s5;s14;s6;s1;s17;s17;s17;s2;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18842.inp" -scrdir="/scratch/" chk=000208835.chk nprocshared=4 mem=3GB #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 000208835 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 11 28 12 32 14 34 18 10 15 25 13 16 27 16 19 33 18 19 19 35 36 11 13 20 12 21 14 22 23 24 17 26 16 18 29 30 31 1.4399 0.9887 1.4363 0.9931 1.4287 0.9904 1.2093 1.5 1.4336 1.0342 1.495 1.4252 1.0252 1.4254 1.4296 1.02 1.4305 1.317 1.4177 1.0237 1.0138 1.5476 1.5486 1.1219 1.5462 1.1183 1.5529 1.1105 1.1129 1.1162 1.522 1.1144 1.3739 1.4896 1.0984 1.0938 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 12 14 10 10 15 13 13 16 16 16 19 18 19 19 35 5 5 5 11 11 13 1 1 1 10 10 12 2 2 2 11 11 14 6 6 6 10 10 23 3 3 3 12 12 17 5 5 16 6 6 7 14 14 14 29 29 30 4 4 8 7 7 8 1 2 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 28 32 34 15 25 25 16 27 27 19 33 33 19 35 36 36 11 13 20 13 20 20 10 12 21 12 21 21 11 14 22 14 22 22 10 23 24 23 24 24 12 17 26 17 26 26 16 18 18 7 15 15 29 30 31 30 31 31 8 15 15 8 9 9 109.5561 109.5509 109.6449 112.3518 111.9557 110.2446 114.2213 111.4918 114.5019 116.9945 119.0091 120.3909 121.801 113.4114 116.3571 111.4159 106.8655 108.3349 112.0651 110.6071 109.6018 109.3432 110.643 102.5717 108.2838 114.1105 110.9803 109.822 108.2583 104.1561 107.827 111.8833 111.8685 112.3891 110.9472 106.9486 112.2407 110.0432 109.0526 107.5254 108.4662 110.84 102.7081 111.196 111.3532 111.9268 120.9804 117.3914 121.4733 116.4644 123.1081 120.2626 110.4732 112.3779 111.3006 107.8817 107.0889 107.4939 120.9485 123.8988 115.1525 123.9561 114.9353 121.0742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 28 28 28 32 32 32 34 34 34 15 15 15 25 25 25 10 10 25 25 16 16 16 27 27 27 13 13 27 27 19 19 33 33 16 16 33 33 19 19 18 18 35 35 36 36 5 5 5 13 13 13 20 20 20 5 5 5 11 11 11 20 20 20 1 1 1 10 10 10 21 21 21 2 2 2 11 11 11 22 22 22 3 3 3 12 12 12 26 26 26 5 5 18 18 5 5 16 16 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 10 12 21 11 14 22 12 17 26 11 13 20 11 13 20 16 18 16 18 10 23 24 10 23 24 7 15 7 15 6 15 6 15 8 9 8 9 4 15 7 9 7 8 7 8 1 12 21 1 12 21 1 12 21 6 23 24 6 23 24 6 23 24 2 14 22 2 14 22 2 14 22 3 17 26 3 17 26 3 17 26 29 30 31 29 30 31 29 30 31 6 7 6 7 4 8 4 8 -58.416 179.4933 63.416 43.3667 162.5747 -77.8382 58.0537 -64.2895 176.0118 -172.3552 -53.1517 67.5686 62.9534 -177.8431 -57.1228 31.9896 -152.4688 157.6184 -26.84 -41.2899 -161.3101 80.9976 -173.0391 66.9407 -50.7516 -165.7231 18.9414 -35.4431 149.2215 -171.318 4.1586 -12.6206 162.856 -4.7786 173.1051 -163.1662 14.7175 174.5767 -5.2803 5.5885 -172.1709 178.1623 -3.8871 46.9706 -135.0788 69.5458 -175.4029 -50.6871 -48.1756 66.8756 -168.4086 -168.8091 -53.7578 70.958 58.7549 176.9142 -65.3683 175.5721 -66.2686 51.4489 -63.6405 54.5187 172.2362 -52.5965 -166.8038 66.0747 -172.3014 73.4913 -53.6302 62.3681 -51.8392 -178.9607 -58.1413 63.9849 -170.4485 58.571 -179.3028 -53.7363 -174.5886 -52.4624 73.1041 -45.8354 -166.377 72.996 -166.5744 72.8841 -47.743 68.1792 -52.3623 -172.9893 -13.9868 170.8482 170.6549 -4.5101 9.4589 -170.6889 -175.0228 4.8293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9545 LenP2D= 30778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.52D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00359 0.00388 0.00453 0.00564 0.00611 0.00890 0.01118 0.01204 0.01260 0.01419 0.01458 0.01535 0.01602 0.01688 0.01734 0.01777 0.01963 0.02027 0.02063 0.03856 0.03993 0.04099 0.04324 0.04598 0.04819 0.04973 0.05259 0.05628 0.05649 0.05735 0.05787 0.05858 0.06385 0.07537 0.07887 0.08246 0.09124 0.09515 0.11559 0.14148 0.14958 0.15405 0.15600 0.15937 0.15998 0.16010 0.16065 0.16111 0.16219 0.16305 0.17076 0.17541 0.18556 0.18956 0.19586 0.20095 0.20835 0.21729 0.22419 0.23961 0.24374 0.24889 0.24966 0.25362 0.27101 0.28235 0.29419 0.30147 0.30289 0.31155 0.31467 0.31844 0.32026 0.32127 0.32347 0.32585 0.32823 0.33693 0.33856 0.34439 0.34909 0.36273 0.38919 0.39397 0.39886 0.40548 0.40956 0.41499 0.42110 0.42611 0.42720 0.43523 0.43758 0.44327 0.45716 0.46545 0.48658 0.49265 0.49575 0.60838 0.89000 RFO step: Lambda=-2.70953516D-07. 1 2 3 0.00120622 0.00000212 0.00000000 0.00000239 0.00000077 0.00000077 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 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.78811 1.89271 2.78482 1.88120 2.77955 1.88303 2.41329 2.80370 2.68301 1.95099 2.79509 2.63592 1.92941 2.65907 2.65551 1.93069 2.68295 2.50258 2.62484 1.92379 1.92228 2.93222 2.93903 2.10026 2.90962 2.10023 2.92442 2.09680 2.08762 2.09568 2.90849 2.08993 2.61358 2.77243 2.08429 2.09189 2.08618 1.84096 1.85500 1.83733 2.03898 2.04552 1.92579 2.06899 2.03873 2.08237 2.07497 2.08747 2.09808 2.09212 2.01208 2.13883 2.07601 1.84893 1.89599 1.95417 1.95043 1.91445 1.90014 1.90221 1.83325 1.91249 2.03927 1.88736 1.88672 1.88440 1.84008 1.90417 1.98340 1.92191 1.92642 1.94495 1.88459 1.94745 1.90448 1.88880 1.89262 1.89733 1.94478 1.82779 1.95229 1.91697 1.92053 2.10090 2.06605 2.11541 2.08096 2.12961 2.07168 1.91311 1.94136 1.92567 1.89327 1.90037 1.88924 2.14328 2.09996 2.03983 2.16534 2.02406 2.09355 -0.65777 -2.85577 1.40436 0.66876 2.79442 -1.41982 0.82892 -1.33044 2.87703 -2.91718 -0.81934 1.27969 1.02288 3.12073 -1.06343 0.40965 -2.68882 2.80423 -0.29424 -0.60979 -2.70112 1.50381 2.98441 0.89307 -1.18518 -3.01459 0.17386 -0.33708 2.85137 -3.13452 -0.03822 -0.21948 2.87682 0.04925 -3.11606 -2.86439 0.25350 3.04627 -0.11182 0.03023 -3.08676 -3.08989 0.02904 0.41017 -2.75409 0.90239 2.97573 -1.17547 -1.15958 0.91375 3.04574 3.01458 -1.19527 0.93672 0.90119 2.98072 -1.24630 2.93482 -1.26883 0.78733 -1.23103 0.84850 2.90466 -0.86597 -2.90047 1.21136 -2.97609 1.27260 -0.89876 1.17478 -0.85972 -3.03107 -0.94113 1.21374 -2.93157 1.11912 -3.00919 -0.87131 -2.99514 -0.84027 1.29760 -0.90181 -2.99548 1.19079 -3.02968 1.15984 -0.93707 1.11767 -0.97600 -3.07291 -0.04941 3.13880 3.04783 -0.04715 0.06232 -3.06321 -3.03578 0.12188 0.00001 -0.00012 -0.00005 -0.00003 -0.00003 -0.00001 -0.00012 -0.00012 -0.00006 -0.00003 -0.00003 0.00001 -0.00002 -0.00003 -0.00006 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00003 -0.00006 0.00001 -0.00001 0.00008 -0.00003 0.00005 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00006 0.00005 0.00002 0.00001 0.00003 0.00009 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00006 0.00000 -0.00005 0.00003 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00013 -0.00015 -0.00007 0.00004 0.00007 -0.00006 0.00016 -0.00017 -0.00020 0.00000 -0.00003 0.00002 -0.00003 0.00005 -0.00008 -0.00003 -0.00018 0.00013 -0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00006 0.00004 -0.00006 -0.00005 -0.00003 -0.00001 0.00003 -0.00006 0.00001 -0.00003 0.00008 -0.00002 -0.00001 -0.00001 0.00016 -0.00011 -0.00001 0.00014 0.00025 0.00021 -0.00001 0.00015 0.00047 0.00009 0.00012 0.00011 -0.00010 0.00009 0.00012 0.00004 0.00008 0.00002 0.00004 -0.00002 -0.00025 0.00013 0.00013 -0.00016 -0.00029 -0.00006 0.00020 0.00015 0.00002 0.00005 -0.00018 -0.00008 0.00005 0.00013 0.00011 -0.00004 -0.00008 -0.00010 0.00020 -0.00010 -0.00002 -0.00007 -0.00018 0.00009 0.00017 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-0.00080 -0.00031 -0.00042 -0.00088 -0.00091 -0.00101 -0.00415 -0.00418 -0.00428 0.00097 0.00081 0.00429 0.00413 0.00019 0.00034 0.00326 0.00341 0.00005 -0.00091 -0.00302 -0.00398 0.00097 0.00108 -0.00078 0.00021 -0.00083 -0.00174 -0.00142 -0.00233 0.00016 0.00007 -0.00015 0.00012 0.00003 -0.00020 0.00053 0.00044 0.00022 0.00018 0.00024 0.00022 0.00026 0.00033 0.00030 -0.00005 0.00001 -0.00001 -0.00092 -0.00097 -0.00062 -0.00076 -0.00081 -0.00046 -0.00060 -0.00065 -0.00030 -0.00052 -0.00059 -0.00053 -0.00035 -0.00042 -0.00036 -0.00074 -0.00081 -0.00075 -0.00029 -0.00044 -0.00034 -0.00020 -0.00035 -0.00025 -0.00021 -0.00036 -0.00026 0.00007 -0.00010 0.00018 0.00001 -0.00049 -0.00061 -0.00060 -0.00072 0.00019 -0.00031 -0.00012 0.00001 0.00003 -0.00009 0.00007 -0.00034 -0.00028 -0.00006 -0.00018 -0.00009 -0.00016 -0.00004 -0.00026 -0.00007 -0.00027 0.00014 -0.00005 -0.00002 0.00000 -0.00025 -0.00003 0.00004 0.00015 -0.00012 0.00001 -0.00003 0.00006 -0.00002 -0.00012 -0.00004 -0.00006 0.00015 0.00003 -0.00001 0.00004 0.00051 0.00010 0.00012 0.00032 0.00041 0.00015 0.00014 0.00071 0.00111 0.00019 0.00030 0.00044 0.00003 0.00006 0.00041 -0.00001 0.00018 0.00005 0.00033 -0.00012 -0.00032 -0.00011 0.00007 -0.00007 -0.00002 -0.00029 0.00024 0.00007 0.00021 0.00004 0.00005 -0.00021 -0.00012 0.00004 -0.00014 0.00009 0.00003 -0.00002 0.00017 -0.00014 -0.00006 -0.00008 -0.00015 0.00004 0.00016 0.00007 0.00019 -0.00010 -0.00009 0.00038 -0.00033 -0.00005 0.00007 0.00018 -0.00002 -0.00002 -0.00006 -0.00015 0.00010 -0.00023 0.00013 -0.00010 0.00030 -0.00021 -0.00131 -0.00095 -0.00099 -0.00042 -0.00053 -0.00043 0.00130 0.00134 0.00139 0.00087 0.00086 0.00096 -0.00026 -0.00027 -0.00017 -0.00093 -0.00096 0.00023 0.00020 -0.00086 -0.00081 -0.00071 -0.00565 -0.00559 -0.00550 0.00099 0.00088 0.00578 0.00567 0.00035 0.00045 0.00500 0.00510 -0.00006 -0.00086 -0.00473 -0.00552 0.00072 0.00119 -0.00079 0.00003 -0.00026 -0.00102 -0.00166 -0.00242 0.00092 0.00068 0.00077 0.00082 0.00058 0.00067 0.00125 0.00102 0.00110 -0.00007 -0.00006 -0.00014 0.00011 0.00013 0.00005 -0.00044 -0.00042 -0.00050 -0.00053 -0.00060 -0.00041 -0.00038 -0.00045 -0.00026 -0.00056 -0.00062 -0.00044 -0.00084 -0.00095 -0.00072 -0.00067 -0.00078 -0.00055 -0.00094 -0.00105 -0.00083 -0.00068 -0.00081 -0.00072 -0.00058 -0.00071 -0.00062 -0.00086 -0.00099 -0.00091 0.00011 -0.00001 0.00013 0.00002 -0.00033 -0.00078 -0.00036 -0.00082 2.78831 1.89240 2.78470 1.88121 2.77959 1.88293 2.41335 2.80336 2.68274 1.95093 2.79491 2.63583 1.92925 2.65904 2.65525 1.93062 2.68268 2.50271 2.62479 1.92377 1.92228 2.93197 2.93899 2.10029 2.90977 2.10011 2.92443 2.09677 2.08768 2.09566 2.90838 2.08989 2.61352 2.77258 2.08432 2.09188 2.08622 1.84147 1.85509 1.83744 2.03930 2.04593 1.92594 2.06913 2.03944 2.08348 2.07516 2.08777 2.09852 2.09216 2.01213 2.13924 2.07600 1.84911 1.89604 1.95450 1.95031 1.91413 1.90002 1.90228 1.83318 1.91246 2.03898 1.88761 1.88679 1.88462 1.84012 1.90422 1.98319 1.92179 1.92646 1.94480 1.88468 1.94748 1.90446 1.88897 1.89248 1.89727 1.94470 1.82765 1.95233 1.91713 1.92060 2.10108 2.06595 2.11533 2.08134 2.12929 2.07163 1.91317 1.94154 1.92565 1.89325 1.90030 1.88909 2.14339 2.09973 2.03996 2.16523 2.02436 2.09333 -0.65907 -2.85673 1.40337 0.66834 2.79389 -1.42024 0.83022 -1.32910 2.87842 -2.91631 -0.81848 1.28065 1.02263 3.12046 -1.06360 0.40872 -2.68978 2.80447 -0.29403 -0.61065 -2.70193 1.50310 2.97876 0.88748 -1.19068 -3.01361 0.17474 -0.33130 2.85704 -3.13417 -0.03778 -0.21448 2.88192 0.04918 -3.11692 -2.86911 0.24797 3.04700 -0.11063 0.02944 -3.08673 -3.09015 0.02801 0.40852 -2.75651 0.90331 2.97641 -1.17470 -1.15876 0.91434 3.04641 3.01584 -1.19425 0.93782 0.90112 2.98067 -1.24643 2.93494 -1.26871 0.78738 -1.23147 0.84807 2.90416 -0.86650 -2.90107 1.21096 -2.97647 1.27215 -0.89902 1.17422 -0.86035 -3.03151 -0.94197 1.21279 -2.93229 1.11846 -3.00996 -0.87186 -2.99609 -0.84132 1.29678 -0.90249 -2.99629 1.19007 -3.03025 1.15913 -0.93770 1.11681 -0.97699 -3.07382 -0.04930 3.13879 3.04796 -0.04713 0.06199 -3.06399 -3.03614 0.12106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000025 0.009759 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.628346e-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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 11 28 12 32 14 34 18 10 15 25 13 16 27 16 19 33 18 19 19 35 36 11 13 20 12 21 14 22 23 24 17 26 16 18 29 30 31 1.4754 1.0016 1.4737 0.9955 1.4709 0.9965 1.2771 1.4837 1.4198 1.0324 1.4791 1.3949 1.021 1.4071 1.4052 1.0217 1.4198 1.3243 1.389 1.018 1.0172 1.5517 1.5553 1.1114 1.5397 1.1114 1.5475 1.1096 1.1047 1.109 1.5391 1.1059 1.383 1.4671 1.103 1.107 1.104 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 12 14 10 10 15 13 13 16 16 16 19 18 19 19 35 5 5 5 11 11 13 1 1 1 10 10 12 2 2 2 11 11 14 6 6 6 10 10 23 3 3 3 12 12 17 5 5 16 6 6 7 14 14 14 29 29 30 4 4 8 7 7 8 1 2 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 28 32 34 15 25 25 16 27 27 19 33 33 19 35 36 36 11 13 20 13 20 20 10 12 21 12 21 21 11 14 22 14 22 22 10 23 24 23 24 24 12 17 26 17 26 26 16 18 18 7 15 15 29 30 31 30 31 31 8 15 15 8 9 9 105.479 106.2834 105.271 116.8248 117.1996 110.3395 118.5443 116.8105 119.311 118.8869 119.6033 120.2114 119.8698 115.2835 122.5457 118.9467 105.9357 108.6325 111.9655 111.7517 109.6897 108.8698 108.9889 105.0373 109.5775 116.8418 108.1378 108.1012 107.9683 105.4289 109.1007 113.6405 110.1174 110.3756 111.4372 107.9788 111.5808 109.1185 108.2201 108.439 108.709 111.4275 104.7249 111.858 109.8342 110.0385 120.3725 118.3761 121.2042 119.2304 122.0178 118.6987 109.6129 111.2318 110.3328 108.4763 108.8831 108.2455 122.801 120.3186 116.8735 124.0648 115.97 119.9514 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 28 28 28 32 32 32 34 34 34 15 15 15 25 25 25 10 10 25 25 16 16 16 27 27 27 13 13 27 27 19 19 33 33 16 16 33 33 19 19 18 18 35 35 36 36 5 5 5 13 13 13 20 20 20 5 5 5 11 11 11 20 20 20 1 1 1 10 10 10 21 21 21 2 2 2 11 11 11 22 22 22 3 3 3 12 12 12 26 26 26 5 5 18 18 5 5 16 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 10 12 21 11 14 22 12 17 26 11 13 20 11 13 20 16 18 16 18 10 23 24 10 23 24 7 15 7 15 6 15 6 15 8 9 8 9 4 15 7 9 7 8 7 8 1 12 21 1 12 21 1 12 21 6 23 24 6 23 24 6 23 24 2 14 22 2 14 22 2 14 22 3 17 26 3 17 26 3 17 26 29 30 31 29 30 31 29 30 31 6 7 6 7 4 8 4 -37.6872 -163.6238 80.4639 38.3172 160.1082 -81.3495 47.4937 -76.2287 164.8417 -167.1423 -46.9447 73.321 58.6069 178.8045 -60.9298 23.4714 -154.058 160.6708 -16.8585 -34.9384 -154.763 86.1618 170.9939 51.1693 -67.9059 -172.7234 9.9614 -19.3135 163.3713 -179.5949 -2.19 -12.5752 164.8297 2.8216 -178.5369 -164.1172 14.5242 174.5386 -6.4069 1.7319 -176.8584 -177.0374 1.6637 23.5012 -157.7977 51.7034 170.4965 -67.3497 -66.4389 52.3543 174.5081 172.723 -68.4839 53.67 51.6346 170.7828 -71.4076 168.1529 -72.6988 45.1108 -70.533 48.6153 166.4249 -49.6164 -166.1847 69.406 -170.5173 72.9144 -51.4949 67.3098 -49.2585 -173.6678 -53.9229 69.5423 -167.9667 64.1211 -172.4137 -49.9226 -171.609 -48.1438 74.3472 -51.6701 -171.6286 68.2273 -173.5877 66.4538 -53.6903 64.0379 -55.9206 -176.0647 -2.8308 179.8402 174.6277 -2.7013 3.5705 -175.5088 -173.9374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13809999999984 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0.83115 0.83396 0.76193 0.93860 1.08896 1.08197 0.19958 0.34991 0.35312 1.17435 0.81407 0.72805 0.59465 0.83267 0.83550 0.92177 0.01645 -0.00316 0.25433 1.17442 0.81394 0.73939 0.58943 0.90040 0.92385 0.72904 0.09780 0.22136 -0.06111 1.17442 0.81398 0.74337 0.56875 0.78920 0.87910 0.88901 0.02180 0.12239 0.14176 1.17431 0.81421 0.72810 0.65162 0.80215 0.89944 0.92690 0.09952 0.16189 0.17992 1.17442 0.81411 0.74652 0.51202 0.92289 0.76197 0.87035 0.13600 0.01691 0.10085 1.17421 0.81414 0.74854 0.33171 0.85025 0.89377 0.88616 0.01668 0.03175 0.20297 1.17430 0.81420 0.76059 0.20641 0.78892 0.90842 0.87277 -0.08641 0.05388 0.20281 1.17420 0.81430 0.72569 0.68712 0.88822 0.90792 0.93949 0.17070 0.20171 0.24236 1.17442 0.81400 0.78641 0.25461 0.87120 0.86971 0.79644 0.19597 0.10886 0.17264 1.17445 0.81444 0.78051 0.22368 0.83008 0.87503 0.81013 0.06434 0.12982 0.20011 0.50993 0.22669 0.50883 0.22570 0.51690 0.26892 0.51246 0.26256 0.50605 0.24829 0.49098 0.20657 0.51694 0.26290 0.50196 0.21653 0.47624 0.15202 0.51018 0.24806 0.51418 0.27928 0.50804 0.23961 0.47033 0.15423 0.49189 0.19928 0.47841 0.16916 0.48807 0.17755 0.50208 0.20521 1.3415 -7.1288 -4.9714 8.7940 -104.7821 -110.2402 -117.7235 -21.4532 -9.5963 -1.6133 6.1331 0.6751 -6.8082 -21.4532 -9.5963 -1.6133 208.4046 -2.2294 -42.3089 -6.6453 -76.1817 -53.1135 16.0796 0.8702 -42.4645 12.0917 -6150.8484 -963.5036 -706.5400 -328.2084 -206.9296 -77.4408 -43.2547 0.2810 -82.2777 -1319.1674 -1396.7647 -275.4706 -18.5730 -85.9834 17.1021 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 0 254.13809999999984 AuxInfo=1/0/N:17,13,14,10,15,12,11,16,18,19,9,6,5,7,8,3,2,1,4/CRV:5.3,8.3,9.3,10.3,15.2,19.1/rA:36OOOO1NNNN2NCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s1s10;s2s11;s6s10;s3s12;s5;s6s7s15;s14;s4s8s15;s7s8s9;s10;s11;s12;s13;s13;s5;s14;s6;s1;s17;s17;s17;s2;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.656640 0.000000 4.202089 2.728162 0.000000 5.113295 7.333979 7.161104 0.000000 2.732006 4.828970 5.012552 2.791361 0.000000 4.273968 5.837634 6.177482 4.805662 2.841394 0.000000 5.921658 7.929100 8.066574 4.094205 3.709086 2.417137 0.000000 6.267594 8.561077 8.526436 2.368753 3.750638 4.224310 2.411063 0.000000 7.941208 10.132446 10.157356 4.714071 5.557458 4.786199 2.369275 2.349443 0.000000 2.464611 3.869492 3.962456 4.187079 1.483653 2.507605 4.229028 4.909532 6.385661 0.000000 1.475405 2.437687 3.027787 5.010767 2.423434 3.871680 5.686957 6.161454 7.805319 1.551665 0.000000 2.392967 1.473663 2.453286 6.515924 3.851454 4.530376 6.686148 7.505243 8.940995 2.633602 1.539707 0.000000 3.037112 4.367366 4.950158 5.062559 2.468713 1.479098 3.760124 5.131485 6.102393 1.555267 2.571993 3.085537 0.000000 3.798729 2.404163 1.470877 7.130051 4.637570 5.173951 7.292961 8.135467 9.522553 3.310276 2.583897 1.547537 3.902332 0.000000 3.978166 6.136967 6.248248 2.382198 1.419790 2.429837 2.400393 2.459912 4.138030 2.473497 3.744587 5.049879 2.845817 5.756645 0.000000 4.569189 6.530371 6.730696 3.634231 2.431941 1.394867 1.407122 2.830572 3.661532 2.838109 4.281600 5.300635 2.470847 5.965958 1.383049 0.000000 4.945041 2.992196 2.487248 8.615361 6.038885 6.109527 8.377058 9.469653 10.673237 4.634394 3.939659 2.556809 4.859223 1.539109 7.082489 7.101155 0.000000 5.035403 7.298940 7.248283 1.277057 2.479537 3.773377 2.819532 1.419756 3.653493 3.775953 4.896277 6.313378 4.312609 6.962112 1.467105 2.483488 8.363457 0.000000 6.595146 8.789990 8.830475 3.550265 4.169595 3.694286 1.405233 1.324307 1.389003 5.045725 6.441043 7.622679 4.889907 8.235258 2.750562 2.421798 9.439993 2.375349 0.000000 3.424530 4.304832 3.668101 4.441761 2.161023 2.839882 4.434219 5.129025 6.526594 1.111407 2.192025 2.966366 2.184527 3.089524 2.893104 3.167659 4.421869 4.056995 5.236764 0.000000 2.123893 2.722564 2.597508 4.858475 2.702454 4.669313 6.235715 6.360667 8.203691 2.171763 1.111395 2.160841 3.515706 2.729249 4.089026 4.866694 4.208168 5.003833 6.821691 2.462408 0.000000 2.716701 2.114943 3.417189 6.906473 4.128674 4.127242 6.441820 7.576207 8.769955 2.842688 2.185651 1.109578 2.685932 2.195846 5.134590 5.114245 2.724705 6.513127 7.515353 3.277377 3.086585 0.000000 3.604015 4.235500 4.682371 6.036785 3.417669 2.101632 4.503944 6.074409 6.870435 2.182827 2.912455 2.871971 1.104723 3.423901 3.840643 3.334375 4.114231 5.296810 5.732029 2.434483 3.855871 2.264673 0.000000 2.583341 4.163230 5.346062 5.364140 2.790579 2.150401 4.215130 5.487816 6.480546 2.174227 2.679466 3.150293 1.108985 4.311339 3.258865 2.985993 5.180304 4.666291 5.285037 3.079542 3.734036 2.616540 1.795901 0.000000 3.048321 5.029352 4.936603 2.334937 1.032420 3.820554 4.411423 3.924054 5.989557 2.160421 2.704433 4.213837 3.425740 4.868770 2.025014 3.268195 6.361737 2.518260 4.615288 2.570765 2.551781 4.715434 4.287622 3.740953 0.000000 4.155775 3.368907 2.052691 6.698972 4.307596 4.596990 6.615869 7.529534 8.806141 2.943184 2.763140 2.186184 3.536579 1.105945 5.249794 5.364252 2.181393 6.440142 7.564156 2.402316 2.918445 2.629122 3.020642 4.207560 4.581155 0.000000 5.010958 6.439571 6.914301 5.685890 3.834301 1.021000 2.627335 4.790483 4.888487 3.438340 4.695394 5.149269 2.143003 5.782196 3.327860 2.093439 6.524451 4.571653 4.016471 3.737580 5.571413 4.559898 2.436161 2.587998 4.827061 5.214913 0.000000 1.001580 3.639004 4.888858 4.261974 2.135120 4.012807 5.307201 5.422148 7.177990 2.427890 1.992173 3.238203 3.048910 4.540881 3.277764 4.023208 5.786245 4.200606 5.836100 3.457777 2.483355 3.511661 3.866515 2.613149 2.438214 4.717415 4.805425 0.000000 5.876067 3.910617 2.678790 9.172833 6.734130 6.825390 9.007834 10.059158 11.252092 5.346600 4.748912 3.505122 5.678581 2.173709 7.743802 7.775706 1.102961 8.962842 10.041855 4.937118 4.841117 3.775702 4.907233 6.124856 6.972662 2.539701 7.248465 6.677412 0.000000 5.184619 3.536054 3.445602 8.828577 6.162904 5.724326 8.064975 9.414226 10.398614 4.696703 4.252919 2.876550 4.567387 2.197335 7.056315 6.862386 1.106983 8.419029 9.232383 4.521573 4.752556 2.604962 3.656419 4.886179 6.646311 2.514015 5.980383 5.986770 1.793268 0.000000 4.994969 2.626634 2.818988 9.143434 6.540057 6.785673 9.088187 10.115619 11.400345 5.210437 4.244979 2.760072 5.432251 2.183661 7.680046 7.768694 1.103960 8.956785 10.136473 5.177093 4.499428 2.942287 4.766658 5.550556 6.831044 3.097536 7.194904 5.928293 1.795381 1.791471 0.000000 2.063269 0.995489 3.503310 6.997426 4.590996 5.801382 7.764000 8.265551 9.896257 3.881184 2.413514 1.996334 4.360921 3.241041 5.902380 6.377862 3.949131 7.001692 8.551506 4.531549 2.758988 2.487561 4.445913 3.953514 4.782140 4.086527 6.419513 3.033558 4.892852 4.391420 3.584324 0.000000 6.586705 8.415762 8.525409 5.085314 4.525186 2.623652 1.021677 3.305731 2.567675 4.798380 6.281554 7.111385 4.092519 7.634662 3.313103 2.108118 8.584466 3.817198 2.112667 4.908135 6.902646 6.749794 4.640162 4.593463 5.286808 6.902688 2.469066 6.066054 9.184643 8.156785 9.341427 8.319679 0.000000 4.022572 2.180897 0.996454 7.493411 5.329246 6.656404 8.582148 8.973935 10.684176 4.371769 3.141549 2.477925 5.325887 1.982035 6.657304 7.205380 2.755147 7.648532 9.329156 4.303180 2.709032 3.480464 5.120470 5.529303 5.226129 2.847969 7.387395 4.801382 3.097242 3.759346 2.685961 2.927215 9.087385 0.000000 8.535358 10.800588 10.762199 4.773349 6.091238 5.674686 3.273456 2.495499 1.018025 7.057182 8.431919 9.652639 6.924307 10.230233 4.695433 4.457079 11.445452 3.909894 2.042932 7.187183 8.736174 9.557878 7.738940 7.285932 6.383533 9.519874 5.853818 7.713804 12.005611 11.232360 12.164455 10.530081 3.569228 11.278163 0.000000 8.363888 10.506572 10.653892 5.607023 6.137465 4.926362 2.618218 3.258900 1.017225 6.829847 8.262461 9.293058 6.321810 9.900681 4.735526 4.006455 10.953624 4.476905 2.117619 7.000692 8.766805 9.004968 7.013760 6.651152 6.687357 9.185149 4.815466 7.646808 11.556730 10.581380 11.680314 10.278781 2.464932 11.180369 1.753151 0.000000 0.8947022 0.1644346 0.1533195 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 217 217 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9519 LenP2D= 30702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.46D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -964.293082521471 -964.237827911153 0.055254610318 -964.102372349515 0.135455561638 -964.145589103556 -0.043216754041 -964.694771911863 -0.549182808307 -964.701743792138 -0.006971880275 -964.708955399534 -0.007211607395 -964.710942107102 -0.001986707568 -964.711111399517 -0.000169292415 -964.711201361848 -0.000089962331 -964.711205910279 -0.000004548431 -964.711139679263 0.000066231016 -964.711139693585 -0.000000014322 -964.711139924955 -0.000000231369 -964.711140053733 -0.000000128779 -964.711140098799 -0.000000045065 -964.711140101339 -0.000000002540 -964.711140101358 -0.000000000019 -964.711140101402 -0.000000000044 -964.711140101 19 9.606676663596e+02 -5.285591161563e+03 1.845872338012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.27780481e-01 -2.80468240e+00 -1.95588441e+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 8 8 8 8 7 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 0.002631181 0.008446745 -0.024220838 -0.019908766 0.011955515 -0.009560606 -0.002419465 0.025082414 0.015924648 -0.022043927 0.077974976 0.029873013 -0.004313708 -0.013026282 0.012213265 0.004983671 0.015958729 -0.005741641 -0.001836911 0.018784328 0.012706764 0.006057881 -0.005407925 0.002210961 -0.006671772 0.011459992 -0.004805616 -0.002727003 0.005051771 -0.000117855 -0.002266295 -0.009556612 0.009566643 0.007172671 -0.000652004 0.010737855 -0.003375249 -0.008491034 -0.000383366 0.008431140 -0.012652492 -0.004980815 0.004022041 0.019597270 -0.003951878 0.006359295 -0.021603995 -0.002850948 -0.007883800 -0.004604918 0.002018471 0.016633390 -0.081790009 -0.032738569 -0.001956046 -0.010945037 -0.004511667 0.002187936 0.002364272 -0.005737402 0.000324599 -0.008399321 0.003737212 0.005869706 -0.001072392 0.004231931 0.002730448 0.004775664 0.000703766 0.001029115 -0.001123730 0.005811205 0.002740570 0.001950920 -0.002923501 -0.004638273 -0.002841026 -0.006335056 0.001425398 -0.003586598 0.000250528 0.002539969 0.001380010 0.000498253 0.001107858 -0.000076663 0.004525751 0.002509501 -0.007712428 -0.001909026 0.000201670 0.002388523 -0.002900432 0.003388586 -0.001428892 0.001958027 0.001017596 -0.001873807 0.002069611 -0.000108927 -0.001908153 -0.003873549 -0.004360045 0.002005611 0.004823725 0.001145965 -0.010423422 -0.006318868 0.081790009 0.014180113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.731933161510 -964.731943302707 -0.000010141197 -964.731942945523 0.000000357184 -964.731943371229 -0.000000425706 -964.731943432904 -0.000000061676 -964.731943439438 -0.000000006534 -964.731943439802 -0.000000000364 -964.731943439846 -0.000000000044 -964.731943439853 -0.000000000007 -964.731943440 9 9.603737905817e+02 -5.279468272296e+03 1.842866960240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767540 -18.763332 -18.747716 -18.711477 -14.075191 -14.047798 -14.034695 -14.018019 -13.983351 -10.030369 -10.000780 -9.980560 -9.963617 -9.963401 -9.961386 -9.959958 -9.954686 -9.935458 -9.883907 -0.955653 -0.952785 -0.929109 -0.913044 -0.909286 -0.898893 -0.851767 -0.837170 -0.811443 -0.739132 -0.704806 -0.673001 -0.655590 -0.627224 -0.604584 -0.579761 -0.556196 -0.552243 -0.534799 -0.520352 -0.488833 -0.485396 -0.476589 -0.469972 -0.458688 -0.450543 -0.439981 -0.427928 -0.421053 -0.412035 -0.397547 -0.389946 -0.382141 -0.380116 -0.363936 -0.347907 -0.335826 -0.330783 -0.329296 -0.326018 -0.317152 -0.301791 -0.292143 -0.271103 -0.259193 -0.245035 -0.237699 -0.225681 -0.219654 -0.210895 -0.210106 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76754 -18.76333 -18.74772 -18.71148 -14.07519 -14.04780 -14.03469 -14.01802 -13.98335 -10.03037 -10.00078 -9.98056 -9.96362 -9.96340 -9.96139 -9.95996 -9.95469 -9.93546 -9.88391 -0.95565 -0.95279 -0.92911 -0.91304 -0.90929 -0.89889 -0.85177 -0.83717 -0.81144 -0.73913 -0.70481 -0.67300 -0.65559 -0.62722 -0.60458 -0.57976 -0.55620 -0.55224 -0.53480 -0.52035 -0.48883 -0.48540 -0.47659 -0.46997 -0.45869 -0.45054 -0.43998 -0.42793 -0.42105 -0.41204 -0.39755 -0.38995 -0.38214 -0.38012 -0.36394 -0.34791 -0.33583 -0.33078 -0.32930 -0.32602 -0.31715 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85952 0.93647 0.92943 1.10507 1.28114 1.06043 0.35624 0.48523 0.35824 1.13232 0.85951 0.93869 0.92673 1.12577 1.16756 1.15168 0.42399 0.39268 0.37271 1.13236 0.85948 0.94616 0.91272 1.24921 1.03872 1.14854 0.44633 0.29857 0.41068 1.13252 0.85919 0.97095 0.87086 1.29392 1.03847 1.03821 0.44867 0.24494 0.38423 1.15922 0.83104 0.81690 0.80442 0.91876 0.97432 1.19130 0.12464 0.19325 0.45330 1.15907 0.83127 0.81168 0.73598 0.93930 0.98090 1.20099 0.11363 0.19013 0.44444 1.15906 0.83124 0.82016 0.73126 0.97014 0.97839 1.19293 0.13263 0.16904 0.47256 1.15967 0.83044 0.87960 0.71391 1.05789 0.96550 0.93491 0.18043 -0.00655 0.30848 1.15906 0.83137 0.81918 0.73391 0.95206 1.02420 1.17751 0.20683 0.23866 0.48436 1.17435 0.81411 0.72922 0.57643 0.82843 0.83530 0.92908 0.01938 0.00777 0.25177 1.17443 0.81396 0.73769 0.58974 0.89196 0.89907 0.75886 0.07163 0.19787 -0.02084 1.17443 0.81400 0.74218 0.57709 0.80315 0.86565 0.88153 0.01230 0.11348 0.15166 1.17430 0.81422 0.72929 0.64518 0.78981 0.90188 0.94465 0.07939 0.14744 0.19127 1.17446 0.81410 0.74404 0.53234 0.90332 0.77916 0.85825 0.12955 0.02554 0.10514 1.17418 0.81419 0.74947 0.30666 0.84940 0.89556 0.89529 -0.00463 0.02202 0.22254 1.17425 0.81424 0.76154 0.15762 0.79630 0.91601 0.87586 -0.08894 0.05753 0.19898 1.17424 0.81431 0.72600 0.68738 0.88931 0.89134 0.93503 0.17348 0.17923 0.24008 1.17446 0.81406 0.78241 0.27601 0.86891 0.86867 0.77693 0.20459 0.08445 0.18791 1.17440 0.81446 0.78019 0.17799 0.83027 0.88643 0.81906 0.06406 0.13248 0.18030 0.51469 0.20962 0.51225 0.23414 0.51844 0.27004 0.51523 0.26335 0.50973 0.23632 0.48315 0.19443 0.52003 0.26355 0.49742 0.21013 0.46389 0.15685 0.50841 0.25195 0.50936 0.29760 0.50730 0.24746 0.46902 0.14951 0.49271 0.20478 0.47539 0.16975 0.48404 0.16468 0.49416 0.20130 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 O O O O N 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 -0.504071 -0.491638 -0.442785 -0.281958 -0.467137 -0.407391 -0.457409 -0.024264 -0.627128 -0.165839 -0.114370 -0.135490 -0.417446 -0.065908 0.075326 0.336619 -0.710410 -0.038402 0.140361 0.275697 0.253613 0.211525 0.221418 0.253954 0.322419 0.216418 0.292453 0.379260 0.239637 0.193034 0.245242 0.381470 0.302506 0.354860 0.351285 0.304549 0.00000 1.04206990e+00 -3.96930962e+00 -1.19872221e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6487 -10.0890 -3.0468 10.8667 -109.9690 -107.3683 -120.5543 -26.1493 -4.2457 -0.5962 2.6615 5.2622 -7.9237 -26.1493 -4.2457 -0.5962 247.3605 -44.9759 -23.3865 5.5164 -121.2726 -43.7525 28.6142 0.2538 -26.6660 7.5037 -6466.3084 -1038.3298 -547.7393 -466.2698 -7.4416 -194.9684 -4.0471 104.4009 -35.9490 -1311.9670 -1456.1363 -267.7329 -21.9169 -39.6881 27.0696 0 -964.7319434 5.324E-9 4.965E-5 1.9787795,3.9123185,-5.891098,-19.4413967,-3.156597,-0.4432562 C01 [X(C10H17N5O4)] 1.0420699 -3.9693096 -1.1987222 @ 0.000200039 -0.000000180 0.000039704 0.000030064 -0.000043798 0.000011957 0.000006160 -0.000005080 -0.000035613 0.000004029 -0.000118226 -0.000047379 -0.000048035 -0.000069775 0.000054086 -0.000031738 0.000018404 -0.000035435 0.000024235 0.000064027 0.000039904 -0.000050781 -0.000045958 0.000015146 -0.000034288 0.000010810 0.000072802 0.000082965 0.000123457 -0.000014718 0.000056545 0.000066802 0.000026806 -0.000082393 0.000005019 -0.000101087 0.000027901 -0.000019288 -0.000029465 -0.000021210 -0.000010020 0.000098823 -0.000105446 -0.000090065 -0.000018412 0.000048662 0.000043415 0.000019624 0.000092853 0.000029379 0.000020540 0.000089739 0.000167070 0.000051411 -0.000038845 -0.000015303 -0.000078823 -0.000036965 -0.000028221 -0.000019674 -0.000001880 -0.000024834 -0.000011784 0.000000903 0.000004536 0.000025976 -0.000015549 -0.000006762 -0.000004325 -0.000004609 -0.000005106 0.000014762 0.000014511 -0.000020819 -0.000027868 -0.000012132 0.000013059 -0.000019644 -0.000012424 0.000000535 0.000040322 -0.000120747 -0.000008060 -0.000036819 -0.000024823 -0.000003867 0.000017265 -0.000022236 -0.000005764 -0.000014178 -0.000028107 0.000011336 -0.000015243 -0.000013787 0.000007580 0.000032243 -0.000009274 -0.000009241 -0.000036216 0.000004127 -0.000007843 0.000012532 0.000012695 0.000001265 -0.000028570 0.000019842 -0.000028484 -0.000018650 254.13809999999984 AuxInfo=1/0/N:17,13,14,10,15,12,11,16,18,19,9,6,5,7,8,3,2,1,4/CRV:5.3,8.3,9.3,10.3,15.2,19.1/rA:36OOOO1NNNN2NCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s1s10;s2s11;s6s10;s3s12;s5;s6s7s15;s14;s4s8s15;s7s8s9;s10;s11;s12;s13;s13;s5;s14;s6;s1;s17;s17;s17;s2;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000208835 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H17N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:17,13,14,10,15,12,11,16,18,19,9,6,5,7,8,3,2,1,4/CRV:5.3,8.3,9.3,10.3,15.2,19.1/rA:36OOOO1NNNN2NCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s1s10;s2s11;s6s10;s3s12;s5;s6s7s15;s14;s4s8s15;s7s8s9;s10;s11;s12;s13;s13;s5;s14;s6;s1;s17;s17;s17;s2;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19639.inp" -scrdir="/scratch/" chk=000208835-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 000208835 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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| 0.000234 0.000065 0.037637 0.014143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.682850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.4955815450 224 524 224 72 72 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 36 36 36 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 0 254.13809999999984 AuxInfo=1/0/N:17,13,14,10,15,12,11,16,18,19,9,6,5,7,8,3,2,1,4/CRV:5.3,8.3,9.3,10.3,15.2,19.1/rA:36OOOO1NNNN2NCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s1s10;s2s11;s6s10;s3s12;s5;s6s7s15;s14;s4s8s15;s7s8s9;s10;s11;s12;s13;s13;s5;s14;s6;s1;s17;s17;s17;s2;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.656640 0.000000 4.202089 2.728161 0.000000 5.113295 7.333978 7.161104 0.000000 2.732007 4.828971 5.012552 2.791360 0.000000 4.273968 5.837634 6.177482 4.805662 2.841394 0.000000 5.921658 7.929100 8.066574 4.094205 3.709085 2.417137 0.000000 6.267595 8.561078 8.526436 2.368753 3.750638 4.224310 2.411063 0.000000 7.941208 10.132446 10.157356 4.714071 5.557458 4.786198 2.369275 2.349442 0.000000 2.464612 3.869492 3.962456 4.187079 1.483653 2.507605 4.229027 4.909533 6.385661 0.000000 1.475405 2.437688 3.027787 5.010766 2.423434 3.871679 5.686956 6.161455 7.805318 1.551665 0.000000 2.392967 1.473663 2.453286 6.515924 3.851454 4.530377 6.686148 7.505243 8.940995 2.633603 1.539707 0.000000 3.037112 4.367366 4.950158 5.062559 2.468713 1.479098 3.760124 5.131485 6.102393 1.555267 2.571992 3.085537 0.000000 3.798729 2.404163 1.470877 7.130051 4.637570 5.173951 7.292961 8.135467 9.522554 3.310276 2.583896 1.547537 3.902332 0.000000 3.978167 6.136968 6.248248 2.382197 1.419790 2.429837 2.400393 2.459912 4.138030 2.473497 3.744587 5.049879 2.845818 5.756645 0.000000 4.569190 6.530371 6.730695 3.634231 2.431941 1.394867 1.407122 2.830572 3.661532 2.838108 4.281599 5.300635 2.470847 5.965958 1.383049 0.000000 4.945041 2.992196 2.487249 8.615361 6.038886 6.109527 8.377058 9.469654 10.673237 4.634395 3.939659 2.556809 4.859223 1.539110 7.082490 7.101155 0.000000 5.035403 7.298940 7.248283 1.277057 2.479536 3.773376 2.819531 1.419757 3.653493 3.775952 4.896277 6.313378 4.312608 6.962112 1.467104 2.483487 8.363457 0.000000 6.595147 8.789990 8.830475 3.550265 4.169595 3.694286 1.405233 1.324306 1.389003 5.045725 6.441043 7.622680 4.889908 8.235259 2.750562 2.421798 9.439994 2.375349 0.000000 3.424530 4.304833 3.668101 4.441761 2.161023 2.839882 4.434219 5.129025 6.526594 1.111407 2.192024 2.966366 2.184528 3.089524 2.893104 3.167658 4.421870 4.056994 5.236764 0.000000 2.123894 2.722565 2.597508 4.858474 2.702455 4.669313 6.235715 6.360667 8.203691 2.171763 1.111395 2.160841 3.515706 2.729249 4.089026 4.866694 4.208169 5.003833 6.821691 2.462408 0.000000 2.716701 2.114943 3.417189 6.906473 4.128674 4.127242 6.441819 7.576207 8.769954 2.842688 2.185651 1.109578 2.685932 2.195846 5.134590 5.114245 2.724706 6.513127 7.515354 3.277377 3.086586 0.000000 3.604016 4.235500 4.682372 6.036784 3.417669 2.101632 4.503943 6.074409 6.870434 2.182827 2.912456 2.871972 1.104723 3.423902 3.840643 3.334375 4.114232 5.296810 5.732029 2.434483 3.855872 2.264674 0.000000 2.583341 4.163231 5.346062 5.364140 2.790580 2.150401 4.215130 5.487816 6.480546 2.174227 2.679466 3.150293 1.108984 4.311339 3.258865 2.985993 5.180304 4.666290 5.285037 3.079542 3.734036 2.616540 1.795901 0.000000 3.048322 5.029352 4.936602 2.334937 1.032420 3.820554 4.411423 3.924055 5.989557 2.160421 2.704433 4.213837 3.425740 4.868770 2.025013 3.268194 6.361738 2.518259 4.615288 2.570764 2.551781 4.715434 4.287622 3.740953 0.000000 4.155775 3.368907 2.052691 6.698972 4.307596 4.596990 6.615869 7.529534 8.806141 2.943184 2.763140 2.186184 3.536579 1.105945 5.249795 5.364252 2.181393 6.440142 7.564156 2.402316 2.918445 2.629122 3.020643 4.207560 4.581155 0.000000 5.010958 6.439571 6.914301 5.685890 3.834300 1.021000 2.627335 4.790483 4.888487 3.438340 4.695394 5.149269 2.143003 5.782196 3.327860 2.093439 6.524451 4.571653 4.016471 3.737580 5.571413 4.559898 2.436160 2.587997 4.827061 5.214913 0.000000 1.001580 3.639004 4.888858 4.261974 2.135120 4.012806 5.307201 5.422149 7.177990 2.427890 1.992173 3.238202 3.048910 4.540881 3.277764 4.023208 5.786245 4.200605 5.836101 3.457776 2.483355 3.511660 3.866515 2.613149 2.438214 4.717414 4.805425 0.000000 5.876067 3.910617 2.678790 9.172832 6.734130 6.825390 9.007834 10.059158 11.252092 5.346600 4.748912 3.505122 5.678581 2.173709 7.743803 7.775706 1.102961 8.962841 10.041855 4.937118 4.841117 3.775702 4.907233 6.124856 6.972662 2.539701 7.248465 6.677412 0.000000 5.184619 3.536054 3.445603 8.828577 6.162904 5.724326 8.064976 9.414227 10.398614 4.696703 4.252919 2.876550 4.567387 2.197335 7.056316 6.862387 1.106983 8.419028 9.232384 4.521574 4.752556 2.604963 3.656419 4.886179 6.646311 2.514015 5.980383 5.986770 1.793268 0.000000 4.994969 2.626634 2.818989 9.143434 6.540058 6.785673 9.088187 10.115620 11.400345 5.210437 4.244979 2.760073 5.432251 2.183662 7.680046 7.768694 1.103960 8.956785 10.136473 5.177094 4.499428 2.942288 4.766659 5.550556 6.831044 3.097536 7.194905 5.928293 1.795381 1.791471 0.000000 2.063268 0.995489 3.503310 6.997425 4.590996 5.801382 7.763999 8.265550 9.896256 3.881184 2.413514 1.996334 4.360920 3.241040 5.902380 6.377861 3.949132 7.001691 8.551505 4.531549 2.758987 2.487560 4.445913 3.953514 4.782140 4.086526 6.419513 3.033557 4.892852 4.391420 3.584324 0.000000 6.586705 8.415762 8.525409 5.085314 4.525186 2.623653 1.021677 3.305731 2.567675 4.798380 6.281554 7.111386 4.092519 7.634662 3.313104 2.108119 8.584466 3.817197 2.112667 4.908135 6.902646 6.749794 4.640162 4.593463 5.286808 6.902688 2.469067 6.066054 9.184643 8.156785 9.341428 8.319679 0.000000 4.022572 2.180896 0.996454 7.493410 5.329246 6.656403 8.582147 8.973935 10.684175 4.371769 3.141549 2.477924 5.325886 1.982034 6.657304 7.205379 2.755147 7.648531 9.329156 4.303180 2.709032 3.480464 5.120470 5.529302 5.226129 2.847968 7.387394 4.801381 3.097242 3.759346 2.685962 2.927215 9.087384 0.000000 8.535359 10.800588 10.762199 4.773349 6.091238 5.674686 3.273456 2.495498 1.018025 7.057182 8.431919 9.652639 6.924307 10.230233 4.695432 4.457079 11.445452 3.909894 2.042932 7.187182 8.736174 9.557878 7.738940 7.285932 6.383533 9.519874 5.853818 7.713805 12.005611 11.232361 12.164456 10.530080 3.569228 11.278163 0.000000 8.363888 10.506572 10.653892 5.607024 6.137465 4.926362 2.618218 3.258900 1.017225 6.829847 8.262461 9.293058 6.321810 9.900682 4.735526 4.006456 10.953624 4.476905 2.117619 7.000692 8.766805 9.004968 7.013760 6.651152 6.687357 9.185149 4.815466 7.646808 11.556731 10.581380 11.680315 10.278781 2.464932 11.180368 1.753151 0.000000 C10H17N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:17,13,14,10,15,12,11,16,18,19,9,6,5,7,8,3,2,1,4/CRV:5.3,8.3,9.3,10.3,15.2,19.1/rA:36OOOO1NNNN2NCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s1s10;s2s11;s6s10;s3s12;s5;s6s7s15;s14;s4s8s15;s7s8s9;s10;s11;s12;s13;s13;s5;s14;s6;s1;s17;s17;s17;s2;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8947022 0.1644346 0.1533195 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9519 LenP2D= 30702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.46D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -964.313097411191 -964.247180115744 0.065917295447 -964.152871708569 0.094308407175 -964.124208227085 0.028663481484 -964.716177710603 -0.591969483518 -964.720690050961 -0.004512340358 -964.730165943210 -0.009475892249 -964.731421953328 -0.001256010119 -964.731708514380 -0.000286561051 -964.731846808020 -0.000138293640 -964.731852219415 -0.000005411395 -964.731925427973 -0.000073208559 -964.731925372486 0.000000055487 -964.731925723904 -0.000000351418 -964.731925856555 -0.000000132651 -964.731925942086 -0.000000085531 -964.731925946036 -0.000000003950 -964.731925946055 -0.000000000019 -964.731925946051 0.000000000003 -964.731925946066 -0.000000000014 -964.731925946 20 9.603738956709e+02 -5.279468481887e+03 1.842867078725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238474. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.60D+02 1.33D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.55D+02 2.77D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.01D+00 8.17D-02. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 4.59D-04 1.63D-03. 78 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 7.47D-08 2.88D-05. 9 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 8.75D-12 3.82D-07. 1 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.72D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.071 5.113 165.429 5.982 -7.389 103.342 314.949 21.361 398.747 14.875 -34.491 177.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2516.600S 2017-11-13T00:40:54.000+01:00 -18.76754 -18.76333 -18.74772 -18.71147 -14.07519 -14.04780 -14.03469 -14.01802 -13.98335 -10.03036 -10.00078 -9.98056 -9.96362 -9.96340 -9.96137 -9.95996 -9.95469 -9.93546 -9.88391 -0.95565 -0.95279 -0.92911 -0.91304 -0.90929 -0.89889 -0.85176 -0.83717 -0.81144 -0.73913 -0.70481 -0.67300 -0.65559 -0.62722 -0.60458 -0.57976 -0.55619 -0.55224 -0.53480 -0.52035 -0.48883 -0.48540 -0.47659 -0.46997 -0.45869 -0.45054 -0.43998 -0.42792 -0.42105 -0.41203 -0.39755 -0.38995 -0.38214 -0.38012 -0.36394 -0.34790 -0.33583 -0.33078 -0.32929 -0.32602 -0.31715 -0.30179 -0.29214 -0.27110 -0.25919 -0.24503 -0.23770 -0.22568 -0.21965 -0.21090 -0.21011 -0.18430 -0.15851 -0.04370 -0.02551 0.00929 0.02470 0.03230 0.05437 0.06129 0.06263 0.07065 0.08345 0.09252 0.09810 0.10444 0.10642 0.11336 0.11976 0.12426 0.13084 0.13921 0.14589 0.15326 0.15649 0.15852 0.17097 0.17796 0.18073 0.19307 0.19595 0.20271 0.20549 0.21867 0.22326 0.22567 0.23245 0.24384 0.24928 0.25954 0.26513 0.27615 0.28546 0.29223 0.29815 0.30543 0.30760 0.32534 0.34082 0.34968 0.35690 0.35934 0.36802 0.37088 0.37639 0.38442 0.39194 0.39522 0.40243 0.41634 0.43035 0.43401 0.44684 0.45187 0.46113 0.47047 0.47537 0.49518 0.50672 0.52117 0.53473 0.54628 0.55012 0.55881 0.57328 0.58817 0.60155 0.62727 0.64434 0.64883 0.67667 0.68959 0.69671 0.70999 0.71206 0.72038 0.75710 0.76196 0.76619 0.77750 0.79696 0.81571 0.82303 0.83284 0.84063 0.86108 0.86819 0.87253 0.88366 0.89299 0.89948 0.91087 0.93141 0.93979 0.96518 0.97080 0.98583 0.99918 1.02123 1.02266 1.04159 1.05118 1.05683 1.07506 1.07623 1.09472 1.11324 1.12754 1.13193 1.14663 1.17064 1.18712 1.23337 1.26680 1.26980 1.31777 1.35168 1.39516 1.42670 1.43845 1.48294 1.59713 1.68124 1.72316 1.74576 1.76559 22.31988 22.41809 22.44681 22.51905 22.56342 22.59135 22.61618 22.64331 22.64863 22.68872 31.41883 31.45382 31.50550 31.53825 31.55683 41.51034 41.52536 41.53596 41.59474 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 O O O O N 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 -0.504031 -0.491600 -0.442782 -0.281963 -0.467168 -0.407365 -0.457464 -0.024337 -0.627135 -0.165756 -0.114552 -0.135592 -0.417365 -0.065841 0.075277 0.336666 -0.710409 -0.038375 0.140460 0.275688 0.253637 0.211573 0.221377 0.253923 0.322419 0.216410 0.292461 0.379265 0.239635 0.193037 0.245239 0.381469 0.302509 0.354855 0.351282 0.304553 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 O O O O N N N N N C C C C C C C C C C -0.124766 -0.110131 -0.087927 -0.281963 -0.144749 -0.114904 -0.154955 -0.024337 0.028700 0.109932 0.139085 0.075980 0.057936 0.150569 0.075277 0.336666 -0.032498 -0.038375 0.140460 0.00000 -1.15224441e+00 -3.99574871e+00 9.92098241e-01 2.20071032e+02 5.11316468e+00 1.65428895e+02 5.98249160e+00 -7.38894545e+00 1.03342217e+02 -7.3874 -0.0007 -0.0002 0.0004 1.3725 9.0867 30.7677 32.8215 58.1662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6884 32.6960 58.1426 79.6811 108.9471 119.9716 138.8106 142.9060 184.6009 192.1741 217.4784 226.3641 240.0971 247.2638 270.1755 276.9778 293.0007 299.4869 336.6126 340.2191 377.5821 454.5502 458.7848 472.5595 475.7512 490.1363 516.9823 526.9691 532.9661 546.0374 553.1938 580.3834 591.1993 614.9260 644.5567 664.5718 683.0750 697.2003 736.3940 745.7400 822.9547 833.1463 861.7238 911.4146 915.1323 950.0102 958.5225 1008.6173 1022.5992 1030.9242 1042.8859 1067.6693 1082.8670 1102.8134 1117.8913 1129.0055 1165.8303 1190.6088 1217.1368 1232.7449 1238.8214 1264.0526 1269.1789 1285.1825 1298.8498 1307.7592 1315.4900 1324.7863 1331.8548 1351.4549 1370.7336 1372.4388 1375.6007 1385.2124 1402.5606 1433.5757 1462.0734 1465.9658 1476.3818 1477.1691 1522.6145 1560.5277 1588.5699 1630.3947 1695.7480 2945.6055 2966.5646 2972.3412 2981.2443 2986.0044 3021.1236 3049.6931 3079.6309 3106.2707 3383.7105 3408.3773 3487.1073 3500.3589 3533.7129 3543.6087 3547.4319 3692.3502 5.5911 5.5186 4.2972 4.6711 5.5461 3.6051 5.5846 5.8442 2.4322 6.4721 3.0256 1.2817 3.0337 1.3086 2.2889 1.9321 3.6053 4.3894 3.4142 5.1482 4.0357 3.0893 2.7201 2.8018 2.0038 2.1301 1.4674 2.9019 1.2554 1.9758 2.1196 2.2460 3.2400 3.1183 2.9485 4.2475 5.9925 3.7259 3.9190 2.4264 3.4798 3.1443 3.3756 2.2975 2.6298 2.3078 4.1126 2.3439 2.2654 2.7605 2.2266 2.4450 2.8846 2.1187 2.2406 3.0569 2.9314 1.2534 1.2670 1.4351 2.2895 2.1475 1.3279 1.3357 1.6613 1.1867 1.2773 1.2702 1.3844 1.6613 1.3973 2.3056 1.3925 1.2141 1.6785 1.9204 2.0545 1.0590 1.1240 1.2595 2.6071 7.4910 1.7856 1.9202 7.1153 1.0825 1.0829 1.0651 1.0540 1.0659 1.0858 1.1004 1.0964 1.1010 1.0644 1.0745 1.0644 1.0651 1.0753 1.0475 1.0769 1.1041 0.0031 0.0035 0.0086 0.0175 0.0388 0.0306 0.0634 0.0703 0.0488 0.1408 0.0843 0.0387 0.1030 0.0471 0.0984 0.0873 0.1824 0.2320 0.2279 0.3511 0.3390 0.3761 0.3373 0.3686 0.2672 0.3015 0.2311 0.4748 0.2101 0.3471 0.3822 0.4458 0.6672 0.6947 0.7217 1.1053 1.6474 1.0671 1.2521 0.7950 1.3885 1.2859 1.4769 1.1245 1.2976 1.2272 2.2262 1.4049 1.3957 1.7286 1.4268 1.6421 1.9929 1.5182 1.6497 2.2957 2.3475 1.0469 1.1059 1.2849 2.0702 2.0217 1.2603 1.2998 1.6513 1.1958 1.3023 1.3135 1.4469 1.7877 1.5468 2.5587 1.5524 1.3726 1.9454 2.3253 2.5876 1.3409 1.4434 1.6192 3.5611 10.7481 2.6548 3.0073 12.0549 5.5340 5.6148 5.5442 5.5193 5.5993 5.8390 6.0299 6.1265 6.2594 7.1805 7.3548 7.6258 7.6889 7.9110 7.7496 7.9848 8.8684 1.9562 2.9128 3.4459 8.5448 5.3877 4.1508 10.7301 11.6738 18.2403 4.1282 1.9760 1.2881 37.8706 61.5193 69.4401 66.3058 0.2512 3.8411 11.4276 4.3269 7.8633 3.5085 6.5806 48.2347 144.2088 126.7967 115.1935 51.1161 176.1246 111.5167 58.3225 35.2144 31.4105 40.6253 19.9885 1.7198 16.4466 26.2567 96.1051 95.5374 29.0918 21.1492 10.5119 4.8015 8.9615 92.0223 3.8987 20.0055 64.1502 20.4586 27.0677 29.8994 9.0781 49.3914 89.8689 1.7347 13.3909 103.7564 11.1273 79.2776 13.2639 11.7451 20.5290 18.8141 220.3500 33.7688 12.1378 4.6826 18.4129 65.5561 105.2209 6.4791 84.4945 43.9935 4.1541 101.4395 7.6568 13.7912 15.7453 25.8997 216.2734 380.6617 89.5074 515.8064 243.1968 41.0566 7.8549 31.4377 17.2389 83.0674 36.7377 33.5769 40.0854 20.1964 144.1618 30.8378 22.1075 39.4952 18.2857 91.8394 18.9990 40.4187 8 8 8 8 7 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 -0.06 -0.04 -0.09 -0.08 -0.10 0.13 0.19 0.16 0.16 0.01 -0.03 -0.13 0.00 -0.04 -0.14 -0.04 -0.02 -0.03 -0.05 0.02 0.08 -0.02 0.02 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