Gaussian 09 GINC-KIMIK2097 CBGUSER 000160067 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.1487999999998 0 1 AuxInfo=1/0/N:15,20,17,18,12,14,13,11,19,16,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,13.2,14.2,15.2/rA:33OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1;s1s10;s5s11;s2s10;s3s12s13;s4s10;s5s7;s5s6;s6s16;s8s9s18;s7s8;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17165.inp" -scrdir="/scratch/" chk=000160067.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160067 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 20 10 11 13 27 14 28 15 30 12 16 17 17 18 16 20 19 20 19 32 33 11 13 15 12 21 14 22 14 23 24 25 26 18 29 19 31 1.4302 1.437 1.4153 0.9724 1.4274 0.9724 1.4252 0.9722 1.4679 1.3638 1.3678 1.3168 1.3723 1.3415 1.3509 1.3549 1.355 1.4055 1.0109 1.011 1.4869 1.4975 1.4764 1.5091 1.0766 1.5518 1.0966 1.5448 1.0951 1.0951 1.0944 1.0956 1.3857 1.0805 1.3913 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 12 12 16 17 16 19 19 19 32 1 1 11 11 13 1 1 10 10 12 5 5 5 11 11 14 2 2 2 10 10 14 3 3 3 12 12 13 4 4 4 10 10 25 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 28 30 16 17 17 18 20 20 32 33 33 13 15 13 15 15 12 21 12 21 21 11 14 22 14 22 22 10 14 23 14 23 23 12 13 24 13 24 24 10 25 26 25 26 26 7 18 18 6 29 29 16 19 19 9 18 18 8 31 31 107.9023 107.2511 107.7133 126.7541 125.9165 107.3294 104.8546 110.4629 117.5079 119.2302 120.348 120.4218 117.0408 114.8757 108.2667 121.3482 121.0625 114.9992 118.8442 109.5054 123.4684 117.9574 113.7561 112.6744 106.7718 104.6777 108.6559 110.2786 110.9543 112.8771 108.1977 105.5926 109.3614 109.8135 108.8781 109.954 107.1426 105.2841 113.4694 112.0834 110.0365 108.0153 107.9439 110.9989 112.2499 107.4386 127.699 105.064 127.237 112.0226 123.0977 124.8779 110.7294 132.3931 116.8775 120.1968 119.0893 120.7138 128.8253 115.6643 115.5104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 32 32 33 33 13 13 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 13 13 13 1 1 1 10 10 10 21 21 21 5 5 5 11 11 11 22 22 22 2 2 2 10 10 10 23 23 23 5 5 7 7 6 6 16 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 13 13 13 14 14 14 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 10 14 23 12 13 24 10 25 26 11 14 22 11 14 22 7 18 7 18 6 29 6 29 5 29 16 19 5 18 8 31 9 18 7 31 8 18 8 18 12 21 12 21 2 14 23 2 14 23 2 14 23 4 25 26 4 25 26 4 25 26 5 14 22 5 14 22 5 14 22 3 13 24 3 13 24 3 13 24 3 12 24 3 12 24 3 12 24 6 19 6 19 8 9 8 9 56.8548 -61.4387 176.8272 179.4521 -65.6797 56.3629 66.9367 -171.7509 -55.8661 -119.8942 121.1648 -0.0479 60.0716 -58.8695 179.9179 0.024 -179.9801 -179.947 0.0489 179.9794 -0.4828 -0.0494 179.4885 0.0267 -179.5013 0.0056 179.9805 179.9937 -0.0013 0.0085 -179.991 179.9338 -0.025 0.0047 -179.9957 -0.0097 179.9484 -179.948 0.0102 3.1202 -143.0187 149.9759 3.837 -76.8696 45.7502 163.8538 -140.7202 -18.1005 100.0032 72.3113 -165.069 -46.9653 -127.8437 112.6448 -7.611 -60.3369 -179.8484 59.8959 82.3543 -37.1573 -157.413 -173.903 -50.4898 67.3227 -110.3777 13.0355 130.848 37.8729 161.2862 -80.9014 -141.7021 100.4364 -22.4885 94.1905 -23.6709 -146.5958 -22.5085 -140.37 96.7051 30.0721 147.205 -88.9864 -91.3096 25.8233 149.6319 150.8899 -91.9772 31.8315 -0.0346 179.9862 179.9613 -0.0179 -179.9429 0.0985 0.0308 -179.9278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9517 LenP2D= 31293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.33D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00186 0.00373 0.00590 0.00805 0.01097 0.01394 0.01620 0.01621 0.01718 0.02066 0.02105 0.02158 0.02211 0.02242 0.02285 0.02338 0.02360 0.03192 0.03579 0.03813 0.04248 0.04389 0.04571 0.05136 0.05363 0.05538 0.05823 0.06213 0.06273 0.06449 0.07075 0.10470 0.11254 0.12921 0.13185 0.13917 0.14950 0.15927 0.15984 0.16000 0.16011 0.16372 0.16418 0.16965 0.17897 0.18559 0.19120 0.20227 0.21515 0.23003 0.23355 0.23958 0.24354 0.24921 0.24999 0.25035 0.25144 0.25503 0.26652 0.28331 0.31144 0.32204 0.32841 0.34121 0.34197 0.34330 0.34377 0.34455 0.35015 0.35480 0.35951 0.36443 0.36643 0.40995 0.41495 0.43460 0.44281 0.45091 0.45772 0.45818 0.45870 0.46657 0.49727 0.50796 0.51729 0.52463 0.52913 0.53268 0.53503 0.54607 0.56926 0.61240 RFO step: Lambda=-1.45481338D-08. 1 2 0.00061806 0.00000020 0.00000112 0.00000111 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 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 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 2.89355 2.86400 2.78384 1.88828 2.72662 1.89220 2.78359 1.87234 2.77368 2.64859 2.65889 2.54360 2.66104 2.57431 2.58363 2.59940 2.58770 2.58581 1.92367 1.92312 2.84435 2.90007 2.85888 2.90097 2.07106 2.98029 2.08935 2.97149 2.07736 2.09021 2.08349 2.09384 2.68365 2.05597 2.69701 2.06709 1.85500 1.85005 1.91086 2.17654 2.25277 1.85363 1.81542 1.94669 2.06876 2.07551 2.09485 2.11266 1.89261 2.02479 1.88827 2.19943 2.12185 1.96287 1.99354 1.92867 2.16457 2.09642 1.95681 1.98168 1.85052 1.82682 1.92598 1.92347 1.94046 1.91222 1.85633 1.84464 1.95779 1.95365 1.99107 1.94816 1.86362 1.85907 1.89574 1.90482 1.92440 1.82690 1.96405 1.92411 1.92277 1.89931 2.23161 1.83916 2.21240 1.97703 2.13824 2.16784 1.93951 2.31446 2.02922 2.07456 2.07332 2.13530 2.23593 2.02848 2.01877 0.51792 -1.51458 2.65390 -1.76158 0.34684 2.42726 1.33796 -2.87615 -0.81639 -1.95436 2.26280 0.14848 1.16039 -0.90563 -3.01995 -0.01046 3.12611 -3.13036 0.00621 -3.12341 0.03095 -0.00480 -3.13363 0.00111 3.12969 0.00304 -3.13684 -3.13813 0.00950 -0.00171 3.13932 -3.14043 -0.00018 -0.00263 3.13952 -0.00812 3.13487 -3.13033 0.01266 -0.06628 -2.75401 2.67330 -0.01443 -0.69431 1.37922 -2.77045 -1.80140 0.27213 2.40564 1.72077 -2.48889 -0.35537 -2.82274 1.45187 -0.64457 -1.59419 2.68043 0.58398 1.09592 -0.91265 -3.00910 2.80964 -1.31793 0.75114 -2.32192 -0.16629 1.90278 0.38612 2.54175 -1.67237 -1.65723 2.46861 0.41899 2.48643 0.32909 -1.72054 0.41566 -1.74168 2.49188 -0.46410 1.71968 -2.51991 -2.55629 -0.37251 1.67108 1.59073 -2.50868 -0.46508 -0.00592 3.13427 3.13072 -0.01228 -3.13667 0.00353 0.00670 -3.13628 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00027 -0.00033 -0.00031 -0.00063 -0.00057 -0.00056 -0.00071 -0.00067 -0.00063 -0.00007 0.00000 -0.00004 -0.00001 0.00006 0.00002 0.00002 -0.00008 -0.00003 -0.00013 0.00004 -0.00004 0.00010 0.00002 -0.00002 0.00006 -0.00006 -0.00002 -0.00003 0.00009 -0.00017 0.00024 -0.00013 -0.00004 0.00015 -0.00025 0.00004 -0.00005 0.00008 0.00000 -0.00012 0.00010 -0.00004 0.00018 -0.00033 -0.00028 -0.00023 -0.00033 -0.00028 -0.00023 -0.00034 -0.00030 -0.00024 -0.00033 -0.00037 -0.00039 -0.00045 -0.00049 -0.00052 -0.00036 -0.00040 -0.00043 0.00047 0.00037 0.00044 0.00055 0.00046 0.00053 0.00037 0.00027 0.00034 -0.00076 -0.00078 -0.00078 -0.00060 -0.00062 -0.00062 -0.00070 -0.00071 -0.00071 0.00064 0.00062 0.00060 0.00059 0.00056 0.00054 0.00055 0.00052 0.00050 0.00012 0.00009 0.00003 -0.00001 -0.00006 0.00002 -0.00002 0.00007 2.89365 2.86394 2.78383 1.88828 2.72666 1.89223 2.78359 1.87236 2.77369 2.64863 2.65889 2.54361 2.66105 2.57431 2.58363 2.59940 2.58771 2.58581 1.92367 1.92312 2.84430 2.89998 2.85896 2.90102 2.07106 2.98031 2.08934 2.97154 2.07736 2.09022 2.08348 2.09384 2.68364 2.05598 2.69702 2.06709 1.85502 1.85009 1.91083 2.17658 2.25275 1.85362 1.81541 1.94669 2.06876 2.07551 2.09486 2.11265 1.89264 2.02471 1.88837 2.19929 2.12191 1.96295 1.99359 1.92866 2.16456 2.09635 1.95668 1.98164 1.85058 1.82686 1.92603 1.92349 1.94049 1.91223 1.85623 1.84466 1.95779 1.95367 1.99100 1.94816 1.86367 1.85916 1.89568 1.90481 1.92440 1.82692 1.96403 1.92413 1.92271 1.89934 2.23161 1.83916 2.21240 1.97704 2.13822 2.16785 1.93952 2.31445 2.02922 2.07457 2.07332 2.13530 2.23593 2.02850 2.01876 0.51765 -1.51490 2.65359 -1.76221 0.34627 2.42669 1.33725 -2.87682 -0.81701 -1.95443 2.26280 0.14844 1.16038 -0.90557 -3.01993 -0.01044 3.12603 -3.13038 0.00609 -3.12337 0.03091 -0.00470 -3.13361 0.00109 3.12975 0.00298 -3.13687 -3.13816 0.00960 -0.00188 3.13956 -3.14056 -0.00023 -0.00248 3.13927 -0.00808 3.13482 -3.13024 0.01266 -0.06640 -2.75391 2.67326 -0.01425 -0.69464 1.37893 -2.77068 -1.80173 0.27185 2.40542 1.72043 -2.48918 -0.35562 -2.82307 1.45151 -0.64496 -1.59464 2.67994 0.58347 1.09556 -0.91305 -3.00952 2.81010 -1.31755 0.75159 -2.32136 -0.16583 1.90330 0.38649 2.54201 -1.67203 -1.65799 2.46784 0.41821 2.48582 0.32847 -1.72116 0.41496 -1.74240 2.49117 -0.46346 1.72030 -2.51932 -2.55570 -0.37195 1.67162 1.59128 -2.50815 -0.46458 -0.00580 3.13436 3.13075 -0.01228 -3.13673 0.00356 0.00668 -3.13622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.002907 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.470101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 20 10 11 13 27 14 28 15 30 12 16 17 17 18 16 20 19 20 19 32 33 11 13 15 12 21 14 22 14 23 24 25 26 18 29 19 31 1.5312 1.5156 1.4731 0.9992 1.4429 1.0013 1.473 0.9908 1.4678 1.4016 1.407 1.346 1.4082 1.3623 1.3672 1.3755 1.3694 1.3684 1.018 1.0177 1.5052 1.5347 1.5129 1.5351 1.096 1.5771 1.1056 1.5724 1.0993 1.1061 1.1025 1.108 1.4201 1.088 1.4272 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 15 12 12 16 17 16 19 19 19 32 1 1 11 11 13 1 1 10 10 12 5 5 5 11 11 14 2 2 2 10 10 14 3 3 3 12 12 13 4 4 4 10 10 25 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 28 30 16 17 17 18 20 20 32 33 33 13 15 13 15 15 12 21 12 21 21 11 14 22 14 22 22 10 14 23 14 23 23 12 13 24 13 24 24 10 25 26 25 26 26 7 18 18 6 29 29 16 19 19 9 18 18 8 31 31 106.2834 106.0002 109.484 124.7067 129.0743 106.2052 104.016 111.537 118.5311 118.9179 120.0263 121.0463 108.4383 116.0117 108.19 126.018 121.5729 112.4644 114.2212 110.5044 124.0208 120.116 112.1167 113.542 106.0268 104.6692 110.3504 110.2067 111.1804 109.5619 106.3597 105.6898 112.173 111.9358 114.0797 111.6216 106.7777 106.5168 108.6176 109.1382 110.26 104.6737 112.532 110.2433 110.1666 108.8223 127.862 105.3763 126.761 113.2755 122.5123 124.2079 111.1257 132.6086 116.2656 118.8636 118.7927 122.3436 128.1094 116.2236 115.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 28 28 28 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 32 32 33 33 13 13 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 13 13 13 1 1 1 10 10 10 21 21 21 5 5 5 11 11 11 22 22 22 2 2 2 10 10 10 23 23 23 5 5 7 7 6 6 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 13 13 13 14 14 14 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 10 14 23 12 13 24 10 25 26 11 14 22 11 14 22 7 18 7 18 6 29 6 29 5 29 16 19 5 18 8 31 9 18 7 31 8 18 8 18 12 21 12 21 2 14 23 2 14 23 2 14 23 4 25 26 4 25 26 4 25 26 5 14 22 5 14 22 5 14 22 3 13 24 3 13 24 3 13 24 3 12 24 3 12 24 3 12 24 6 19 6 19 8 9 8 29.6747 -86.7788 152.0573 -100.9309 19.8726 139.0715 76.6594 -164.7911 -46.7756 -111.9767 129.649 8.5075 66.4853 -51.8891 -173.0305 -0.5995 179.1127 -179.3562 0.356 -178.9583 1.773 -0.275 -179.5436 0.0637 179.318 0.1743 -179.7277 -179.8018 0.5446 -0.0982 179.8698 -179.9334 -0.0104 -0.1508 179.881 -0.4652 179.6147 -179.3545 0.7254 -3.7974 -157.7932 153.1691 -0.8268 -39.781 79.0233 -158.7352 -103.2126 15.5918 137.8332 98.5929 -142.6027 -20.3613 -161.7312 83.1863 -36.9313 -91.3403 153.5772 33.4596 62.7916 -52.2909 -172.4084 160.9803 -75.5116 43.0373 -133.036 -9.5278 109.0211 22.1231 145.6313 -95.8198 -94.9524 141.4411 24.0064 142.4617 18.8552 -98.5795 23.8153 -99.7911 142.7742 -26.591 98.5304 -144.3803 -146.4647 -21.3432 95.746 91.142 -143.7365 -26.6473 -0.3393 179.5803 179.377 -0.7034 -179.7178 0.2024 0.3841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.1487999999998 AuxInfo=1/0/N:15,20,17,18,12,14,13,11,19,16,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,13.2,14.2,15.2/rA:33OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1;s1s10;s5s11;s2s10;s3s12s13;s4s10;s5s7;s5s6;s6s16;s8s9s18;s7s8;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 1.13259 0.85896 0.97212 0.95167 1.01317 1.18238 1.17336 0.24844 0.35104 0.34096 1.13226 0.85950 0.94075 0.90629 1.09436 1.15352 1.22483 0.33748 0.34698 0.43775 1.13229 0.85946 0.94419 0.91041 1.22976 1.06683 1.16874 0.41185 0.32482 0.35009 1.13229 0.85953 0.94507 0.89409 1.10317 1.14468 1.21572 0.31084 0.39638 0.41374 1.15913 0.83097 0.83146 0.68222 0.98931 1.02917 1.10752 0.08898 0.09681 0.33999 1.15970 0.83035 0.88160 0.74513 0.93664 1.08339 0.92889 -0.06133 0.26291 0.27578 1.15970 0.83034 0.88661 0.72157 1.00249 1.02752 0.92288 0.01618 0.18531 0.26088 1.15967 0.83042 0.88370 0.71241 1.14611 0.91284 0.90037 0.27856 -0.02381 0.22984 1.15907 0.83136 0.81945 0.74475 0.98060 1.01462 1.15070 0.19533 0.25721 0.46828 1.17428 0.81380 0.77217 0.36872 0.90472 0.83773 0.86361 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0.22893 0.49146 0.18075 0.49011 0.16893 -0.4157 1.3952 0.5156 1.5444 -113.6099 -123.7923 -113.5895 12.2322 4.1928 -8.1196 3.3873 -6.7951 3.4077 12.2322 4.1928 -8.1196 53.5832 -23.6295 -8.3928 32.2342 27.9401 15.2851 4.2079 0.5899 8.5597 30.5523 -5425.9073 -1366.8575 -620.5758 428.9104 212.7490 130.2310 -14.8869 16.5105 -32.6131 -1086.2205 -1133.8652 -269.1657 -0.5082 -34.0291 -8.5722 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 0 266.1487999999998 AuxInfo=1/0/N:15,20,17,18,12,14,13,11,19,16,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,13.2,14.2,15.2/rA:33OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1;s1s10;s5s11;s2s10;s3s12s13;s4s10;s5s7;s5s6;s6s16;s8s9s18;s7s8;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.727401 0.000000 3.998738 2.672509 0.000000 3.830769 4.300656 5.412496 0.000000 3.810970 4.735727 3.380207 5.061131 0.000000 5.893781 6.817178 5.216773 6.109041 2.299612 0.000000 4.903892 6.036232 4.533598 7.284445 2.482721 3.647873 0.000000 7.178392 8.366305 6.571263 9.020675 4.099235 3.779679 2.460739 0.000000 8.254650 9.378797 7.489241 9.125141 4.693117 3.114866 4.240814 2.362565 0.000000 1.531200 2.481727 3.692141 2.449868 3.645697 5.472481 5.426946 7.536884 8.222398 0.000000 1.515562 3.356299 3.683614 3.453560 2.491504 4.420460 4.075129 6.133305 6.926869 1.505168 0.000000 2.536050 3.340095 2.534952 4.423420 1.467767 3.721234 3.076211 5.209725 6.112184 2.498173 1.535126 0.000000 2.487203 1.473144 2.495285 3.155267 3.751018 5.631698 5.542834 7.697399 8.405877 1.534654 2.462287 2.523866 0.000000 3.088428 2.488763 1.442863 4.105835 2.547699 4.437160 4.334720 6.366623 7.066630 2.476474 2.463752 1.577104 1.572446 0.000000 2.581689 3.500170 5.064388 1.473015 4.854710 6.349154 6.754194 8.728531 9.199860 1.512857 2.689297 3.912090 2.659908 3.824504 0.000000 4.726799 5.806053 4.219488 6.403106 1.401575 2.332630 1.362264 2.719031 3.697844 4.878255 3.558587 2.541924 5.009592 3.732180 6.110734 0.000000 4.726104 5.536757 4.167532 4.895245 1.407024 1.346016 3.578691 4.516895 4.361814 4.173581 3.252133 2.595678 4.303720 3.200292 5.089700 2.246073 0.000000 5.881187 6.946317 5.224223 6.916346 2.244263 1.408161 2.487596 2.412487 2.449259 5.812498 4.545539 3.669754 5.972746 4.669371 6.880008 1.420125 2.170895 0.000000 7.051798 8.190154 6.360187 8.311211 3.577144 2.596326 2.873217 1.375543 1.368354 7.142518 5.802572 4.921353 7.313273 5.972534 8.226583 2.418158 3.583886 1.427195 0.000000 6.212598 7.387824 5.747933 8.520926 3.616421 4.102413 1.367197 1.369352 3.606056 6.758181 5.365325 4.415671 6.894773 5.634687 8.041469 2.256642 4.440022 2.717411 2.359363 0.000000 2.204750 4.418704 4.679439 3.682860 2.704894 4.236748 4.145009 5.936769 6.598962 2.304893 1.095957 2.290428 3.485632 3.433150 3.024484 3.572929 3.254576 4.372148 5.555422 5.295617 0.000000 2.675345 3.471828 2.608019 5.354237 2.067086 4.339985 2.581170 4.964280 6.273251 3.162571 2.181638 1.105636 3.109722 2.216814 4.634510 2.577832 3.420799 3.932368 4.973750 3.941968 2.875963 0.000000 3.438888 2.071440 3.036041 2.842165 4.450918 6.046601 6.451753 8.481401 8.968005 2.199314 3.330532 3.424095 1.099290 2.229911 2.784588 5.781652 4.718038 6.587961 7.971168 7.777925 4.244369 4.123835 0.000000 3.936082 3.357647 2.055881 3.997824 2.581692 3.942163 4.712026 6.425140 6.755825 3.017769 3.024290 2.196476 2.199193 1.106090 4.116431 3.837005 2.724724 4.461083 5.815461 5.910665 3.806673 3.041916 2.393630 0.000000 3.034724 3.356297 5.384897 2.051377 5.744918 7.346951 7.562147 9.649494 10.212096 2.158377 3.540207 4.652274 2.898879 4.330139 1.102536 7.005517 6.052934 7.851981 9.202157 8.884531 4.007395 5.261257 2.850925 4.702119 0.000000 2.696932 4.316384 5.851153 2.155995 5.147570 6.562721 6.855284 8.753971 9.252312 2.161529 2.859934 4.310996 3.573290 4.579772 1.108011 6.275517 5.405650 7.021019 8.294555 8.078812 2.829488 4.952656 3.853373 4.915607 1.797651 0.000000 2.096546 0.999235 3.101716 4.583428 4.692428 6.897196 5.702325 8.110883 9.301286 2.430755 3.069975 3.227488 1.998524 2.855380 3.515262 5.637702 5.658470 6.876906 8.055078 7.045096 4.072236 3.147223 2.841797 3.861221 3.429559 4.112036 0.000000 3.820598 2.003329 1.001310 5.516264 4.124099 6.109983 5.114039 7.304215 8.374148 3.661927 3.895360 3.017594 2.387239 1.970010 4.988975 4.960845 5.003841 6.073813 7.194459 6.362086 4.962855 2.926778 2.962012 2.782485 5.123292 5.791726 2.448114 0.000000 4.745146 5.341730 4.248691 4.104576 2.192934 2.154540 4.578929 5.599222 5.268776 3.863542 3.302093 2.925571 3.965751 3.118393 4.560142 3.286499 1.087974 3.227796 4.616494 5.511674 3.372226 3.934907 4.152206 2.409105 5.500070 4.981899 5.598388 5.035903 0.000000 4.058064 4.910628 5.652330 0.990801 4.697814 5.462310 6.960523 8.500509 8.440527 2.773376 3.357242 4.326805 3.627422 4.255588 2.031021 5.984749 4.350302 6.343647 7.711275 8.118536 3.336231 5.323856 3.453600 4.023618 2.875888 2.361111 5.123081 5.903647 3.548609 0.000000 6.691060 7.860408 6.313385 9.335549 4.543167 5.195437 2.094614 2.090268 4.451463 7.417564 6.043674 5.133398 7.543137 6.343772 8.731942 3.252827 5.480337 3.810854 3.326592 1.093855 6.004992 4.472083 8.484733 6.741020 9.517068 8.734070 7.431480 6.818477 6.537277 8.986230 0.000000 9.075435 10.234872 8.303584 10.110565 5.591103 4.129121 4.794510 2.544025 1.017962 9.136027 7.800236 6.971392 9.321888 7.962933 10.138416 4.481075 5.356869 3.358966 2.062949 3.905925 7.454747 7.030196 9.919432 7.698991 11.148048 10.156651 10.117361 9.171007 6.281511 9.425362 4.559411 0.000000 8.423223 9.484360 7.622128 8.850575 4.799379 2.831304 4.852038 3.287856 1.017672 8.213510 7.010582 6.263353 8.396995 7.098280 9.084342 4.057016 4.169554 2.661050 2.074051 4.428610 6.662200 6.591858 8.851057 6.643796 10.113047 9.165564 9.487076 8.544874 4.930473 8.118361 5.352128 1.772131 0.000000 0.7223444 0.1836216 0.1694146 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9394 LenP2D= 30685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.58D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1000.03802948720 -1000.03320776196 0.004821725241 -1000.26607799053 -0.232870228566 -1000.27449500006 -0.008417009532 -1000.30210440187 -0.027609401811 -1000.30476081259 -0.002656410716 -1000.30501965799 -0.000258845403 -1000.30503771720 -0.000018059206 -1000.30504006189 -0.000002344691 -1000.30529951793 -0.000259456044 -1000.30529995215 -0.000000434216 -1000.30529988464 0.000000067506 -1000.30530017409 -0.000000289447 -1000.30530018194 -0.000000007853 -1000.30530018255 -0.000000000611 -1000.30530018263 -0.000000000080 -1000.30530018266 -0.000000000025 -1000.30530018 17 9.976620670151e+02 -5.585789049978e+03 1.964494187184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 2818572288 MDV= 2489397555 LenX= 2489397555 LenY= 2489346038 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63530053e-01 5.48916123e-01 2.02853461e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022256857 -0.058173095 -0.028265280 -0.017812073 0.003734352 0.029143486 0.000260260 -0.019954810 -0.017819872 0.005204669 0.030071262 0.019695092 -0.043885490 -0.016008343 -0.010098557 0.014850166 0.035438137 0.017075493 -0.002853290 -0.012888258 -0.006617281 0.013051362 -0.000009424 -0.000581875 -0.015466411 -0.024521039 -0.011592595 0.007935868 0.032917770 0.009985737 0.022714281 0.023637251 0.005580813 0.010192222 -0.018981680 0.003530116 0.006270757 0.004104322 -0.003694167 0.010567901 0.003563830 0.002616588 -0.020116900 0.004166886 -0.006586811 -0.003932245 -0.017555627 -0.008654229 -0.018971030 0.017218368 0.008569086 0.006143589 0.008922898 0.004320043 0.039961253 0.033289479 0.014826725 0.007554423 -0.015357843 -0.008037271 0.003133326 0.004450987 -0.014262936 0.003435621 -0.007548480 0.002073726 -0.003890204 0.005073690 0.003822669 0.008614006 0.008643864 0.004194070 -0.002585323 0.003515445 0.005460528 -0.005278118 -0.009836553 -0.007167883 -0.007225561 -0.013530231 -0.011457818 -0.008602605 -0.007386622 0.014696433 -0.004134998 0.003013963 0.001041408 0.012639904 0.003593223 -0.009870597 0.003426637 -0.005363850 -0.002816370 0.005776903 -0.002051369 -0.001262064 -0.004722043 0.003811495 0.002153591 0.058173095 0.015322255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.34118430337 -1000.34120405329 -0.000019749923 -1000.34120274484 0.000001308457 -1000.34120466532 -0.000001920481 -1000.34120466684 -0.000000001524 -1000.34120469336 -0.000000026521 -1000.34120469418 -0.000000000819 -1000.34120469425 -0.000000000069 -1000.34120469424 0.000000000013 -1000.34120469 9 9.960502603728e+02 -5.499604951192e+03 1.922562234637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 2818572288 MDV= 2489397555 LenX= 2489397555 LenY= 2489346038 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819418 -18.795335 -18.792185 -18.765494 -14.080829 -14.030296 -14.016413 -14.007558 -14.001030 -10.001192 -9.998063 -9.996060 -9.984315 -9.982379 -9.982373 -9.981867 -9.978164 -9.976940 -9.965910 -9.944670 -1.013762 -0.968523 -0.964318 -0.959910 -0.933947 -0.909247 -0.868606 -0.841927 -0.799013 -0.753824 -0.713632 -0.705514 -0.666546 -0.626133 -0.618557 -0.600433 -0.585938 -0.556962 -0.545547 -0.531009 -0.513877 -0.496152 -0.485663 -0.472516 -0.469454 -0.461023 -0.446291 -0.433023 -0.429626 -0.425437 -0.415402 -0.410299 -0.401450 -0.395061 -0.384147 -0.372718 -0.367695 -0.357269 -0.326010 -0.322813 -0.315312 -0.303603 -0.289137 -0.277478 -0.266601 -0.264338 -0.261155 -0.249738 -0.247814 -0.239042 -0.227082 -0.208357 -0.204386 -0.070024 -0.045539 -0.040791 -0.021349 -0.010123 0.009241 0.045513 0.056368 0.069201 0.071621 0.078915 0.081762 0.094802 0.095996 0.102690 0.104680 0.107432 0.115062 0.118446 0.126756 0.138410 0.139757 0.144588 0.155261 0.162544 0.172701 0.180971 0.185659 0.201826 0.204270 0.214506 0.227856 0.232814 0.237384 0.243229 0.245090 0.261223 0.264049 0.272077 0.279607 0.285468 0.288844 0.298923 0.314108 0.318385 0.322249 0.328500 0.332872 0.340050 0.349122 0.352506 0.357660 0.366872 0.386407 0.388690 0.395054 0.401877 0.411092 0.412211 0.423191 0.432961 0.436852 0.450485 0.460826 0.470916 0.487990 0.498775 0.508641 0.525545 0.532138 0.537704 0.552523 0.566427 0.577598 0.598923 0.605270 0.608448 0.620998 0.628191 0.647795 0.655306 0.660362 0.670494 0.679095 0.690624 0.706175 0.726394 0.744664 0.764427 0.778720 0.789407 0.803432 0.819546 0.824837 0.826421 0.845030 0.853770 0.862638 0.876647 0.890962 0.929140 0.932227 0.947431 0.956403 0.973377 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13274 0.85891 0.97525 0.97609 1.02575 1.11939 1.15775 0.29067 0.38007 0.38117 1.13237 0.85944 0.94520 0.92440 1.25982 1.05223 1.12068 0.48814 0.32323 0.34570 1.13233 0.85944 0.94549 0.91344 1.18395 1.02085 1.23969 0.41217 0.26317 0.46297 1.13239 0.85946 0.95001 0.90792 1.14917 1.07689 1.20041 0.36737 0.33029 0.45245 1.15921 0.83098 0.82915 0.71384 0.97695 1.00783 1.10260 0.10721 0.11494 0.35535 1.15983 0.83025 0.88833 0.78109 0.93958 1.05048 0.90851 -0.00823 0.25739 0.27780 1.15975 0.83033 0.88643 0.73778 1.02416 0.99734 0.91063 0.07997 0.15436 0.25951 1.15972 0.83040 0.88399 0.72883 1.12362 0.91184 0.90320 0.26279 0.00383 0.25435 1.15906 0.83135 0.82098 0.73912 0.97830 1.02423 1.15332 0.19622 0.24777 0.45934 1.17450 0.81375 0.76664 0.45849 0.90051 0.81364 0.80902 -0.05122 0.04582 -0.01420 1.17447 0.81391 0.76398 0.57440 0.84339 0.82747 0.88084 0.02732 0.12891 0.15816 1.17432 0.81401 0.73651 0.57752 0.79494 0.93209 0.88678 -0.02009 0.16484 0.06496 1.17442 0.81401 0.73968 0.59294 0.87851 0.76599 0.91088 0.13828 0.10607 0.12722 1.17445 0.81403 0.74160 0.56527 0.87183 0.81019 0.86266 0.05822 0.11820 0.13123 1.17437 0.81417 0.73935 0.68817 0.95607 0.77182 0.87395 0.19727 0.09253 0.14945 1.17428 0.81406 0.76880 0.25515 0.84724 0.90237 0.84727 0.00608 0.06492 0.16819 1.17438 0.81421 0.77688 0.42711 0.91641 0.82551 0.83327 0.12819 0.13723 0.20635 1.17419 0.81402 0.75196 0.37840 0.91979 0.85616 0.87007 -0.02641 0.14546 0.22232 1.17442 0.81408 0.77853 0.24832 0.90061 0.85512 0.79227 0.13046 -0.00358 0.14239 1.17447 0.81423 0.78289 0.47282 0.84535 0.91654 0.79106 0.19826 0.16589 0.20119 0.51192 0.21538 0.50183 0.18323 0.51386 0.19851 0.51785 0.22594 0.51174 0.24233 0.51048 0.26847 0.47078 0.15274 0.46814 0.16535 0.51373 0.21444 0.48884 0.16596 0.51530 0.23939 0.48640 0.17898 0.48699 0.16924 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 O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.297787 -0.451197 -0.433517 -0.426352 -0.198054 -0.085036 -0.040257 -0.062577 -0.609685 0.283059 -0.192843 -0.125902 -0.247994 -0.147681 -0.457156 0.151649 -0.239561 -0.105970 0.167391 -0.362700 0.272700 0.314931 0.287628 0.256207 0.245929 0.221052 0.376476 0.366513 0.271828 0.345197 0.245312 0.334623 0.343771 0.00000 -9.65883934e-02 1.55288620e+00 -7.26731622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2455 3.9470 -1.8472 4.3648 -113.0803 -116.3053 -123.0292 6.6171 8.2504 -0.1131 4.3913 1.1663 -5.5576 6.6171 8.2504 -0.1131 137.1473 -4.9573 -24.6340 10.5649 41.9264 -6.8037 -1.5142 18.4002 -20.3773 9.9410 -5882.3837 -1159.1199 -736.3764 532.6734 278.4249 130.9375 3.4575 -0.3279 13.8347 -1287.6146 -1200.0782 -325.8440 15.1980 30.9900 -14.1110 0 -1000.3412047 6.359E-9 1.297E-5 3.2648412,0.8670907,-4.1319319,4.9196533,6.1339611,-0.0840895 C01 [X(C11H13N5O4)] -0.0965884 1.5528862 -0.7267316 @ 0.000019185 -0.000005214 -0.000029057 0.000006721 0.000002025 0.000012058 -0.000003887 -0.000007597 -0.000015271 -0.000008299 0.000004828 0.000002656 -0.000011645 0.000008344 -0.000007525 0.000001318 0.000000790 0.000005876 -0.000000272 0.000005004 -0.000011268 0.000002079 0.000005055 -0.000004737 -0.000001761 -0.000003605 0.000009241 0.000010149 -0.000009792 0.000069289 -0.000043392 0.000001669 -0.000045492 0.000012247 -0.000015119 0.000016180 0.000010837 0.000010744 -0.000019872 -0.000016454 -0.000000741 0.000003918 -0.000005013 0.000004765 -0.000021168 0.000014065 -0.000002379 0.000011794 0.000000227 -0.000005057 0.000010650 -0.000007227 -0.000003428 -0.000001035 0.000003875 0.000007654 -0.000011094 -0.000000054 -0.000017759 0.000031922 0.000010420 0.000004880 0.000006994 -0.000000309 0.000003323 -0.000003311 -0.000007945 -0.000008117 -0.000002115 0.000000482 0.000002158 -0.000001214 0.000002142 0.000001867 -0.000003710 0.000005116 0.000005480 0.000001472 -0.000006080 0.000002245 -0.000012455 0.000004563 0.000001652 -0.000001478 -0.000001734 -0.000000211 0.000001642 0.000009196 -0.000000045 0.000006496 0.000001202 0.000007554 -0.000013272 0.000000511 0.000000417 0.000005783 -0.000000262 -0.000001392 0.000008104 266.1487999999998 AuxInfo=1/0/N:15,20,17,18,12,14,13,11,19,16,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,13.2,14.2,15.2/rA:33OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1;s1s10;s5s11;s2s10;s3s12s13;s4s10;s5s7;s5s6;s6s16;s8s9s18;s7s8;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000160067 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H13N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1487999999998 0 1 AuxInfo=1/0/N:15,20,17,18,12,14,13,11,19,16,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,13.2,14.2,15.2/rA:33OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1;s1s10;s5s11;s2s10;s3s12s13;s4s10;s5s7;s5s6;s6s16;s8s9s18;s7s8;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24352.inp" -scrdir="/scratch/" chk=000160067-Freq.chk nprocshared=8 mem=21GB #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 000160067 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000230 0.000041 0.065830 0.023431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.799178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.6512661101 226 532 226 73 73 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 33 33 33 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 0 266.1487999999998 AuxInfo=1/0/N:15,20,17,18,12,14,13,11,19,16,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,13.2,14.2,15.2/rA:33OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1;s1s10;s5s11;s2s10;s3s12s13;s4s10;s5s7;s5s6;s6s16;s8s9s18;s7s8;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.727401 0.000000 3.998737 2.672509 0.000000 3.830769 4.300656 5.412496 0.000000 3.810970 4.735727 3.380207 5.061132 0.000000 5.893781 6.817178 5.216772 6.109041 2.299611 0.000000 4.903892 6.036232 4.533598 7.284446 2.482721 3.647873 0.000000 7.178392 8.366304 6.571262 9.020675 4.099234 3.779679 2.460738 0.000000 8.254650 9.378798 7.489241 9.125141 4.693117 3.114866 4.240814 2.362565 0.000000 1.531199 2.481727 3.692141 2.449868 3.645697 5.472481 5.426946 7.536883 8.222397 0.000000 1.515562 3.356299 3.683613 3.453561 2.491504 4.420460 4.075129 6.133304 6.926869 1.505168 0.000000 2.536050 3.340094 2.534952 4.423420 1.467767 3.721234 3.076212 5.209725 6.112185 2.498172 1.535125 0.000000 2.487203 1.473144 2.495284 3.155268 3.751018 5.631698 5.542834 7.697398 8.405877 1.534654 2.462287 2.523866 0.000000 3.088428 2.488763 1.442862 4.105835 2.547699 4.437159 4.334721 6.366623 7.066630 2.476474 2.463752 1.577104 1.572446 0.000000 2.581689 3.500170 5.064387 1.473015 4.854710 6.349154 6.754194 8.728531 9.199860 1.512857 2.689298 3.912089 2.659909 3.824504 0.000000 4.726798 5.806052 4.219487 6.403107 1.401575 2.332630 1.362264 2.719030 3.697845 4.878255 3.558586 2.541924 5.009592 3.732179 6.110734 0.000000 4.726105 5.536757 4.167532 4.895245 1.407024 1.346015 3.578691 4.516895 4.361814 4.173581 3.252134 2.595678 4.303720 3.200292 5.089700 2.246073 0.000000 5.881187 6.946317 5.224223 6.916347 2.244263 1.408160 2.487596 2.412486 2.449259 5.812498 4.545539 3.669754 5.972747 4.669371 6.880008 1.420126 2.170895 0.000000 7.051798 8.190154 6.360187 8.311212 3.577144 2.596326 2.873217 1.375542 1.368354 7.142518 5.802572 4.921354 7.313273 5.972534 8.226583 2.418159 3.583886 1.427195 0.000000 6.212598 7.387824 5.747934 8.520926 3.616422 4.102414 1.367197 1.369352 3.606057 6.758180 5.365324 4.415672 6.894773 5.634688 8.041469 2.256643 4.440022 2.717411 2.359364 0.000000 2.204750 4.418703 4.679439 3.682860 2.704895 4.236748 4.145010 5.936769 6.598963 2.304892 1.095957 2.290428 3.485632 3.433149 3.024483 3.572929 3.254577 4.372149 5.555423 5.295617 0.000000 2.675345 3.471828 2.608019 5.354237 2.067085 4.339984 2.581170 4.964280 6.273250 3.162570 2.181638 1.105636 3.109722 2.216814 4.634509 2.577831 3.420798 3.932368 4.973750 3.941968 2.875963 0.000000 3.438888 2.071440 3.036041 2.842165 4.450918 6.046601 6.451753 8.481400 8.968005 2.199314 3.330531 3.424095 1.099290 2.229911 2.784588 5.781652 4.718038 6.587960 7.971168 7.777925 4.244368 4.123834 0.000000 3.936082 3.357647 2.055881 3.997824 2.581692 3.942163 4.712027 6.425140 6.755825 3.017768 3.024290 2.196476 2.199193 1.106089 4.116431 3.837005 2.724724 4.461084 5.815462 5.910666 3.806673 3.041916 2.393629 0.000000 3.034725 3.356297 5.384897 2.051378 5.744918 7.346952 7.562148 9.649494 10.212096 2.158377 3.540207 4.652273 2.898879 4.330139 1.102537 7.005517 6.052935 7.851982 9.202157 8.884531 4.007395 5.261258 2.850925 4.702119 0.000000 2.696933 4.316384 5.851153 2.155995 5.147571 6.562722 6.855285 8.753971 9.252313 2.161529 2.859935 4.310996 3.573291 4.579772 1.108011 6.275518 5.405651 7.021019 8.294556 8.078812 2.829487 4.952656 3.853373 4.915607 1.797651 0.000000 2.096546 0.999235 3.101716 4.583428 4.692429 6.897197 5.702326 8.110882 9.301286 2.430755 3.069976 3.227488 1.998524 2.855380 3.515262 5.637702 5.658470 6.876906 8.055079 7.045096 4.072236 3.147224 2.841797 3.861221 3.429560 4.112037 0.000000 3.820597 2.003329 1.001310 5.516264 4.124099 6.109983 5.114040 7.304214 8.374148 3.661926 3.895359 3.017593 2.387239 1.970010 4.988975 4.960844 5.003841 6.073814 7.194459 6.362086 4.962854 2.926778 2.962012 2.782485 5.123292 5.791726 2.448114 0.000000 4.745146 5.341730 4.248691 4.104576 2.192935 2.154540 4.578930 5.599221 5.268776 3.863542 3.302094 2.925571 3.965752 3.118393 4.560142 3.286499 1.087974 3.227796 4.616494 5.511674 3.372226 3.934906 4.152206 2.409106 5.500070 4.981899 5.598389 5.035903 0.000000 4.058064 4.910628 5.652330 0.990800 4.697814 5.462311 6.960524 8.500509 8.440527 2.773375 3.357242 4.326804 3.627422 4.255587 2.031021 5.984750 4.350302 6.343647 7.711275 8.118536 3.336230 5.323856 3.453600 4.023617 2.875888 2.361111 5.123081 5.903647 3.548609 0.000000 6.691059 7.860408 6.313385 9.335550 4.543167 5.195437 2.094613 2.090268 4.451463 7.417563 6.043674 5.133399 7.543136 6.343772 8.731941 3.252826 5.480337 3.810854 3.326592 1.093854 6.004992 4.472082 8.484732 6.741020 9.517068 8.734070 7.431480 6.818476 6.537277 8.986230 0.000000 9.075435 10.234871 8.303584 10.110565 5.591103 4.129121 4.794510 2.544025 1.017962 9.136027 7.800235 6.971392 9.321888 7.962933 10.138416 4.481075 5.356869 3.358966 2.062949 3.905925 7.454748 7.030195 9.919432 7.698991 11.148048 10.156651 10.117361 9.171007 6.281511 9.425363 4.559411 0.000000 8.423223 9.484360 7.622128 8.850576 4.799379 2.831304 4.852037 3.287856 1.017671 8.213510 7.010582 6.263353 8.396995 7.098279 9.084342 4.057016 4.169554 2.661050 2.074051 4.428610 6.662200 6.591857 8.851057 6.643796 10.113047 9.165564 9.487076 8.544874 4.930472 8.118361 5.352127 1.772131 0.000000 C11H13N5O4 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 0 266.1487999999998 AuxInfo=1/0/N:15,20,17,18,12,14,13,11,19,16,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,13.2,14.2,15.2/rA:33OOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1;s1s10;s5s11;s2s10;s3s12s13;s4s10;s5s7;s5s6;s6s16;s8s9s18;s7s8;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7223444 0.1836216 0.1694146 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= 10731 NPrTT= 55737 LenC2= 9394 LenP2D= 30685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.58D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1000.09097371561 -1000.05567877042 0.035294945190 -1000.30040979889 -0.244731028471 -1000.30441355990 -0.004003761009 -1000.33769467879 -0.033281118889 -1000.34081765607 -0.003122977277 -1000.34111719714 -0.000299541070 -1000.34114335361 -0.000026156471 -1000.34114749629 -0.000004142686 -1000.34121156367 -0.000064067377 -1000.34121183872 -0.000000275054 -1000.34121197303 -0.000000134307 -1000.34121215757 -0.000000184536 -1000.34121216714 -0.000000009570 -1000.34121216762 -0.000000000487 -1000.34121216779 -0.000000000166 -1000.34121216778 0.000000000009 -1000.34121216781 -0.000000000024 -1000.34121217 18 9.960502701369e+02 -5.499605000921e+03 1.922562252506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023534. IVT= 175380 IEndB= 175380 NGot= 2818572288 MDV= 2489397183 LenX= 2489397183 LenY= 2489345666 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858057. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.17D+02 1.45D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.81D+02 2.74D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 7.21D-01 6.49D-02. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.23D-04 1.72D-03. 84 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.29D-07 2.97D-05. 12 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.13D-11 2.74D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.32D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.672 4.218 151.165 -5.743 20.645 113.040 394.430 24.532 306.943 -11.666 74.761 207.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1972.400S Fri Sep 1 15:30:35 2017 -18.81942 -18.79533 -18.79219 -18.76549 -14.08083 -14.03030 -14.01641 -14.00755 -14.00103 -10.00119 -9.99807 -9.99606 -9.98432 -9.98238 -9.98238 -9.98187 -9.97816 -9.97694 -9.96591 -9.94467 -1.01376 -0.96852 -0.96432 -0.95991 -0.93395 -0.90925 -0.86861 -0.84193 -0.79901 -0.75382 -0.71363 -0.70551 -0.66655 -0.62613 -0.61856 -0.60043 -0.58594 -0.55696 -0.54555 -0.53101 -0.51388 -0.49615 -0.48566 -0.47252 -0.46945 -0.46102 -0.44629 -0.43302 -0.42963 -0.42544 -0.41540 -0.41030 -0.40145 -0.39506 -0.38415 -0.37272 -0.36770 -0.35727 -0.32601 -0.32282 -0.31531 -0.30360 -0.28914 -0.27748 -0.26660 -0.26434 -0.26115 -0.24974 -0.24781 -0.23904 -0.22708 -0.20836 -0.20439 -0.07002 -0.04554 -0.04080 -0.02135 -0.01013 0.00924 0.04552 0.05637 0.06920 0.07163 0.07891 0.08176 0.09480 0.09600 0.10269 0.10468 0.10743 0.11506 0.11845 0.12676 0.13841 0.13975 0.14459 0.15526 0.16255 0.17270 0.18098 0.18565 0.20182 0.20427 0.21450 0.22786 0.23282 0.23739 0.24322 0.24508 0.26123 0.26405 0.27209 0.27960 0.28547 0.28883 0.29892 0.31410 0.31837 0.32226 0.32849 0.33288 0.34005 0.34912 0.35250 0.35766 0.36688 0.38641 0.38870 0.39506 0.40187 0.41110 0.41221 0.42319 0.43297 0.43685 0.45048 0.46083 0.47091 0.48800 0.49879 0.50863 0.52554 0.53214 0.53770 0.55253 0.56643 0.57760 0.59892 0.60527 0.60844 0.62100 0.62820 0.64779 0.65531 0.66036 0.67049 0.67909 0.69062 0.70617 0.72640 0.74466 0.76442 0.77872 0.78940 0.80344 0.81954 0.82483 0.82642 0.84502 0.85377 0.86264 0.87665 0.89096 0.92914 0.93222 0.94743 0.95640 0.97337 0.98745 0.98927 1.00066 1.01991 1.02435 1.04255 1.05642 1.07200 1.08421 1.09843 1.13568 1.15637 1.17387 1.18984 1.19929 1.22774 1.24679 1.29487 1.31608 1.37379 1.41175 1.46771 1.49878 1.54986 1.57529 1.66712 1.68908 1.81944 22.31896 22.36817 22.45167 22.48882 22.51410 22.54190 22.56583 22.59216 22.61285 22.63302 22.70028 31.44388 31.46564 31.51343 31.53858 31.55827 41.43298 41.47393 41.49191 41.54590 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 O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.297821 -0.451183 -0.433557 -0.426337 -0.198043 -0.085020 -0.040273 -0.062583 -0.609670 0.283056 -0.192732 -0.125923 -0.248065 -0.147583 -0.457182 0.151706 -0.239607 -0.106008 0.167384 -0.362708 0.272677 0.314895 0.287656 0.256193 0.245939 0.221057 0.376471 0.366513 0.271852 0.345194 0.245310 0.334622 0.343769 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 O O O O N N N N N C C C C C C C C C C C -0.297821 -0.074712 -0.067044 -0.081143 -0.198043 -0.085020 -0.040273 -0.062583 0.068722 0.283056 0.079945 0.188972 0.039591 0.108610 0.009814 0.151706 0.032246 -0.106008 0.167384 -0.117398 0.00000 -1.37429980e-01 1.58680794e+00 -6.41727197e-01 2.26672134e+02 4.21813078e+00 1.51164845e+02 -5.74261500e+00 2.06445103e+01 1.13040205e+02 -6.5868 -0.0009 -0.0007 -0.0001 2.5645 5.4848 23.2071 28.2139 49.8390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0473 28.0301 49.8238 67.1576 89.4859 122.9724 147.4508 187.5855 200.1303 227.4787 243.0150 261.2425 268.1932 293.7521 314.4929 322.6269 352.0702 401.8054 414.4649 472.3795 491.2486 509.2693 513.4245 544.2728 547.4083 559.0149 574.5481 597.9210 622.2268 647.7525 665.9929 669.1520 684.9495 701.9487 708.3432 788.0156 814.5789 820.5516 824.0646 834.5785 851.6160 899.0177 931.0578 939.4200 959.8323 964.6937 980.8126 1003.9124 1027.7803 1031.3131 1070.6486 1080.1021 1119.8332 1132.2410 1177.7893 1188.5970 1196.0716 1225.3955 1236.9968 1243.0312 1258.0609 1272.6185 1289.7045 1300.7630 1312.3976 1315.0717 1335.1201 1358.3184 1362.3604 1366.2464 1378.6947 1381.5474 1386.7304 1410.9795 1432.2180 1463.2070 1464.6173 1545.3959 1578.0083 1631.9531 2997.4004 3014.6020 3040.0124 3087.9278 3101.9017 3129.5274 3168.4078 3225.0146 3397.6393 3442.9087 3540.0381 3561.2468 3695.0961 6.5915 6.6723 5.7461 5.7843 4.9599 5.7992 6.7583 4.5430 6.9763 5.6795 2.3522 4.2502 5.3833 5.9143 1.2516 5.9585 5.7118 5.8529 4.2581 1.2501 3.8076 8.6189 1.2195 1.1866 2.9993 4.1317 4.5205 7.9790 3.6999 4.7769 1.4570 8.3060 3.2168 5.2494 6.0359 2.5849 2.7280 3.5135 4.2432 5.1229 8.3258 3.3813 1.4327 2.7501 2.4795 2.4925 2.8876 2.6841 3.4874 3.2343 2.7568 2.8345 1.4081 3.5258 1.4830 1.6982 1.2985 2.1233 1.6253 1.5634 1.7073 2.1997 2.1388 4.8408 1.3416 4.8051 1.4951 2.2901 1.1848 1.3859 1.6386 1.9075 1.6924 2.7672 3.1087 1.0804 4.1795 7.8855 1.9142 2.6836 1.0645 1.0857 1.0849 1.1005 1.0882 1.0935 1.0922 1.0978 1.0641 1.0645 1.0443 1.0668 1.1056 0.0021 0.0031 0.0084 0.0154 0.0234 0.0517 0.0866 0.0942 0.1646 0.1732 0.0818 0.1709 0.2281 0.3007 0.0729 0.3654 0.4171 0.5567 0.4310 0.1644 0.5414 1.3170 0.1894 0.2071 0.5295 0.7607 0.8792 1.6807 0.8440 1.1809 0.3808 2.1913 0.8892 1.5239 1.7843 0.9457 1.0665 1.3938 1.6977 2.1023 3.5576 1.6102 0.7317 1.4299 1.3459 1.3667 1.6366 1.5938 2.1705 2.0268 1.8618 1.9483 1.0404 2.6631 1.2121 1.4136 1.0945 1.8786 1.4653 1.4232 1.5920 2.0990 2.0960 4.8258 1.3614 4.8961 1.5702 2.4895 1.2956 1.5242 1.8351 2.1451 1.9175 3.2459 3.7570 1.3629 5.2823 11.0958 2.8084 4.2109 5.6347 5.8132 5.9074 6.1826 6.1691 6.3101 6.4600 6.7273 7.2372 7.4341 7.7106 7.9715 8.8939 0.4584 0.2992 1.4285 2.7079 0.5549 1.6962 6.3388 11.1329 0.4392 11.5373 28.1541 31.2593 2.5129 3.6443 168.4415 6.4163 4.9033 2.0520 16.4102 61.8639 8.6233 4.1321 266.4815 2.0196 15.3461 3.1844 18.3341 4.9219 26.0836 41.2901 84.6988 9.2384 88.4514 14.6625 6.1216 21.8554 5.8650 53.0205 22.7355 6.2295 6.4087 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