Gaussian 09 GINC-KIMIK2030 CBGUSER 000186390 EM64L-G09RevD.01 9-Oct-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 210.12529999999992 0 1 AuxInfo=1/0/N:15,16,9,11,12,10,8,14,13,7,6,4,5,3,1,2/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.3,13.2,14.1/rA:33OOO1NN2NCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s4s7;s7;s8;s1;s2;s4s5s6;s3s5s10;s11;s12;s9;s9;s9;s4;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12811.inp" -scrdir="/scratch/" chk=000186390.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186390 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 7 11 7 12 14 8 13 20 13 14 13 32 33 8 9 10 17 18 19 14 21 15 22 23 16 24 25 26 27 28 29 30 31 1.4334 1.4608 1.4175 1.4622 1.2081 1.4121 1.4263 1.0233 1.3172 1.44 1.4191 1.0132 1.0231 1.5366 1.5196 1.3502 1.0976 1.0991 1.0986 1.4807 1.0918 1.5162 1.106 1.1034 1.5158 1.1037 1.1034 1.0963 1.0992 1.0969 1.0957 1.101 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 13 13 13 13 32 1 1 1 2 2 8 4 4 7 7 7 7 17 17 18 8 8 14 1 1 1 15 15 22 2 2 2 16 16 24 4 4 5 3 3 5 11 11 11 26 26 27 12 12 12 29 29 30 1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 12 13 20 20 14 32 33 33 2 8 9 8 9 9 7 10 10 17 18 19 18 19 19 14 21 21 15 22 23 22 23 23 16 24 25 24 25 25 5 6 6 5 10 10 26 27 28 27 28 28 29 30 31 30 31 31 116.9544 116.6865 117.2921 118.94 122.6662 121.3187 116.354 113.3538 111.4311 109.7702 110.5443 104.846 104.1953 115.0674 112.5032 114.4294 120.9997 124.5313 111.947 111.3068 110.7808 106.5061 107.6626 108.4402 121.5759 121.7372 116.6754 105.0031 109.8387 105.9526 112.9102 112.7267 110.0341 103.7263 109.1884 106.9554 113.1455 112.7459 110.6187 123.441 115.244 121.2536 119.8536 124.9196 115.221 111.3219 111.0165 111.733 107.8935 107.9972 106.6683 111.5022 110.8248 111.8217 107.8414 108.2188 106.4072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 12 12 12 7 7 7 13 13 20 20 8 8 20 20 14 14 13 13 32 32 33 33 1 1 2 2 9 9 1 1 1 2 2 2 8 8 8 4 4 7 7 8 8 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 11 11 11 7 7 7 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 8 9 15 22 23 1 8 9 16 24 25 7 10 7 10 5 6 5 6 4 6 3 10 4 5 4 5 4 10 4 10 4 10 17 18 19 17 18 19 17 18 19 14 21 14 21 3 5 3 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 44.7812 -69.6118 168.9093 -144.0515 -22.3734 96.4369 66.3026 -175.3004 -51.6477 -160.3972 -39.5046 80.2249 179.1501 -3.0387 10.824 -171.3647 4.5479 -172.6275 172.4053 -4.77 -4.2448 172.7664 -178.5601 2.2775 -47.8086 134.9484 -178.9603 3.7968 -34.7954 147.4821 -152.6609 29.6165 82.0404 -95.6822 75.9546 -43.1201 -163.8606 -163.3615 77.5638 -43.1767 -44.2299 -163.3046 75.9549 1.4326 -179.8401 179.0134 -2.2592 179.9765 -0.9095 1.1878 -179.6982 -168.7538 -48.536 70.4063 71.5959 -168.1863 -49.244 -53.8719 66.346 -174.7117 -168.9853 -48.8422 69.7017 72.8265 -167.0304 -48.4865 -53.6495 66.4936 -174.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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= 8515 NPrTT= 43165 LenC2= 7845 LenP2D= 25787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.74D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00254 0.00403 0.00528 0.00581 0.00606 0.00871 0.01113 0.01367 0.01435 0.01490 0.01557 0.01772 0.01946 0.02175 0.02792 0.03580 0.05480 0.05528 0.05627 0.05685 0.05709 0.05744 0.05754 0.05758 0.05790 0.05943 0.06417 0.06750 0.08712 0.10229 0.11032 0.11081 0.13368 0.13470 0.14926 0.15861 0.15908 0.15979 0.15994 0.15998 0.16001 0.16002 0.16010 0.16018 0.16067 0.16178 0.16366 0.18598 0.20496 0.21464 0.21984 0.22766 0.23646 0.24079 0.24555 0.25052 0.25084 0.27200 0.28429 0.29552 0.30740 0.30923 0.31250 0.32863 0.33147 0.33263 0.33322 0.33335 0.33601 0.33776 0.33809 0.33847 0.33963 0.33995 0.34112 0.34130 0.34243 0.34642 0.36543 0.37182 0.38569 0.40134 0.42026 0.42718 0.43306 0.43843 0.44167 0.45197 0.47162 0.52805 0.60202 0.90815 RFO step: Lambda=-1.43532978D-07. 1 2 3 0.00123707 0.00000135 0.00000000 0.00000134 0.00000028 0.00000028 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 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 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 2.81567 2.81569 2.73395 2.80500 2.39461 2.65293 2.64403 1.93712 2.50669 2.70084 2.61443 1.92048 1.92251 2.89526 2.91053 2.58671 2.08359 2.08279 2.08380 2.80710 2.06039 2.88661 2.08871 2.09583 2.88670 2.09468 2.09381 2.08849 2.08718 2.08573 2.08874 2.08516 2.08549 1.99777 2.02867 2.08217 2.03925 2.15509 2.09309 2.15622 2.02542 2.09450 1.95334 1.90542 1.81907 1.84794 1.99192 1.94695 1.98522 2.08720 2.20937 1.92426 1.92793 1.91705 1.88471 1.89248 1.91682 2.10537 2.10174 2.07599 1.86340 1.90242 1.91559 1.95004 1.95131 1.88077 1.85828 1.91122 1.91108 1.95008 1.93559 1.89714 2.16111 2.03692 2.08513 2.11524 2.13094 2.03698 1.92133 1.94217 1.93079 1.88842 1.89234 1.88739 1.92331 1.92877 1.93603 1.89273 1.89463 1.88723 0.84459 -1.19538 3.00565 3.10682 -1.06728 0.98879 1.20536 -3.00352 -0.85526 -2.94317 -0.83214 1.24639 -3.07944 0.00898 0.18170 -3.01306 -0.00406 -3.13829 3.00960 -0.12463 -0.01763 3.11641 -3.11690 0.03222 -0.13659 3.01203 3.13263 -0.00193 -0.64870 2.55048 -2.75443 0.44475 1.35230 -1.73171 1.13433 -0.94737 -3.06439 -3.01295 1.18853 -0.92849 -0.91943 -3.00113 1.16504 0.00723 3.13466 3.08820 -0.06755 3.12172 -0.02746 -0.00591 3.12809 3.11088 -1.07877 1.01976 1.03246 3.12600 -1.05866 -1.07710 1.01644 3.11497 -3.11485 -1.02325 1.06970 1.08239 -3.10919 -1.01624 -1.03715 1.05444 -3.13579 0.00007 -0.00003 -0.00007 -0.00007 -0.00009 -0.00001 -0.00002 0.00002 -0.00007 -0.00001 0.00007 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00012 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00012 -0.00003 0.00004 -0.00003 0.00000 -0.00006 -0.00007 0.00002 0.00002 0.00001 -0.00003 -0.00011 -0.00006 0.00003 0.00004 0.00000 0.00012 0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00005 -0.00002 0.00003 0.00004 -0.00010 -0.00017 0.00001 0.00004 -0.00015 -0.00001 -0.00007 -0.00010 -0.00010 0.00015 -0.00003 0.00002 -0.00014 -0.00011 0.00012 -0.00014 -0.00003 0.00019 0.00011 -0.00006 0.00001 -0.00004 0.00002 -0.00005 -0.00001 0.00004 -0.00003 -0.00005 -0.00007 0.00003 0.00026 -0.00003 -0.00014 -0.00011 0.00002 -0.00001 0.00005 0.00006 0.00000 0.00002 0.00001 -0.00003 0.00006 -0.00005 -0.00001 -0.00007 -0.00002 0.00013 0.00003 -0.00005 -0.00002 -0.00007 0.00005 0.00000 0.00002 0.00001 -0.00002 0.00092 0.00102 0.00088 -0.00030 -0.00006 -0.00025 0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00003 -0.00016 0.00020 0.00071 0.00107 -0.00008 -0.00059 -0.00100 -0.00151 -0.00043 0.00009 0.00073 0.00078 -0.00202 -0.00251 0.00035 -0.00014 -0.00037 -0.00075 -0.00045 -0.00083 -0.00029 -0.00068 -0.00054 -0.00053 -0.00043 -0.00040 -0.00039 -0.00029 -0.00057 -0.00056 -0.00046 0.00019 0.00009 0.00059 0.00049 -0.00062 -0.00067 -0.00052 -0.00057 -0.00007 -0.00009 -0.00005 -0.00010 -0.00012 -0.00008 -0.00008 -0.00011 -0.00006 -0.00030 -0.00029 -0.00027 -0.00028 -0.00026 -0.00025 -0.00035 -0.00034 -0.00032 0.00007 -0.00001 -0.00002 -0.00003 -0.00005 0.00002 -0.00002 0.00003 -0.00005 0.00003 0.00015 0.00002 0.00004 0.00013 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00009 -0.00001 0.00001 0.00004 0.00001 0.00005 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00013 -0.00011 0.00005 -0.00017 0.00004 -0.00001 -0.00010 -0.00004 -0.00006 -0.00003 0.00004 -0.00003 0.00010 -0.00012 0.00004 -0.00001 -0.00004 0.00005 -0.00008 0.00006 -0.00005 0.00005 0.00004 -0.00003 -0.00001 0.00008 -0.00007 -0.00001 0.00008 0.00000 -0.00009 0.00010 -0.00008 0.00008 0.00004 0.00001 -0.00003 0.00000 -0.00009 0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00003 0.00005 0.00002 -0.00006 0.00006 -0.00007 0.00004 0.00001 0.00002 -0.00072 -0.00085 -0.00090 -0.00072 -0.00078 -0.00083 -0.00023 -0.00013 -0.00008 0.00005 0.00008 0.00000 0.00028 0.00027 0.00100 0.00099 -0.00042 -0.00018 -0.00120 -0.00096 0.00015 -0.00009 0.00058 0.00023 -0.00216 -0.00193 -0.00037 -0.00014 0.00026 0.00027 0.00021 0.00022 0.00028 0.00028 -0.00020 -0.00024 -0.00022 -0.00032 -0.00037 -0.00035 -0.00025 -0.00030 -0.00027 0.00010 -0.00007 0.00010 -0.00008 -0.00071 -0.00036 -0.00054 -0.00018 0.00003 0.00000 -0.00001 -0.00001 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0.00170 0.00206 -0.00050 -0.00077 -0.00220 -0.00247 -0.00028 0.00000 0.00131 0.00100 -0.00418 -0.00444 -0.00002 -0.00028 -0.00011 -0.00048 -0.00023 -0.00061 -0.00002 -0.00039 -0.00073 -0.00077 -0.00065 -0.00072 -0.00075 -0.00064 -0.00082 -0.00085 -0.00073 0.00030 0.00002 0.00069 0.00041 -0.00134 -0.00102 -0.00106 -0.00075 -0.00004 -0.00010 -0.00006 -0.00011 -0.00017 -0.00013 0.00000 -0.00006 -0.00002 -0.00083 -0.00076 -0.00072 -0.00088 -0.00082 -0.00078 -0.00082 -0.00075 -0.00071 2.81574 2.81570 2.73389 2.80485 2.39452 2.65299 2.64398 1.93716 2.50658 2.70080 2.61461 1.92052 1.92256 2.89535 2.91040 2.58666 2.08359 2.08284 2.08380 2.80730 2.06040 2.88658 2.08873 2.09587 2.88676 2.09470 2.09384 2.08849 2.08722 2.08575 2.08872 2.08517 2.08553 1.99779 2.02840 2.08223 2.03912 2.15499 2.09307 2.15606 2.02528 2.09433 1.95346 1.90543 1.81906 1.84789 1.99169 1.94711 1.98507 2.08713 2.20961 1.92430 1.92793 1.91701 1.88472 1.89255 1.91674 2.10535 2.10186 2.07589 1.86334 1.90243 1.91562 1.95021 1.95138 1.88055 1.85825 1.91128 1.91108 1.95009 1.93564 1.89705 2.16114 2.03687 2.08515 2.11531 2.13088 2.03698 1.92127 1.94215 1.93086 1.88842 1.89234 1.88739 1.92318 1.92888 1.93597 1.89280 1.89465 1.88724 0.84479 -1.19521 3.00563 3.10580 -1.06813 0.98770 1.20515 -3.00367 -0.85538 -2.94309 -0.83203 1.24642 -3.07932 0.00945 0.18340 -3.01101 -0.00456 -3.13906 3.00740 -0.12710 -0.01791 3.11641 -3.11558 0.03322 -0.14077 3.00759 3.13261 -0.00221 -0.64881 2.55001 -2.75467 0.44414 1.35228 -1.73210 1.13360 -0.94814 -3.06504 -3.01367 1.18778 -0.92913 -0.92024 -3.00198 1.16430 0.00753 3.13468 3.08889 -0.06714 3.12039 -0.02849 -0.00697 3.12733 3.11084 -1.07887 1.01970 1.03235 3.12583 -1.05879 -1.07710 1.01638 3.11495 -3.11567 -1.02401 1.06898 1.08151 -3.11001 -1.01702 -1.03797 1.05369 -3.13650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000022 0.008817 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.536864e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 7 11 7 12 14 8 13 20 13 14 13 32 33 8 9 10 17 18 19 14 21 15 22 23 16 24 25 26 27 28 29 30 31 1.49 1.49 1.4467 1.4843 1.2672 1.4039 1.3992 1.0251 1.3265 1.4292 1.3835 1.0163 1.0173 1.5321 1.5402 1.3688 1.1026 1.1022 1.1027 1.4855 1.0903 1.5275 1.1053 1.1091 1.5276 1.1085 1.108 1.1052 1.1045 1.1037 1.1053 1.1034 1.1036 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 13 13 13 13 32 1 1 1 2 2 8 4 4 7 7 7 7 17 17 18 8 8 14 1 1 1 15 15 22 2 2 2 16 16 24 4 4 5 3 3 5 11 11 11 26 26 27 12 12 12 29 29 30 1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 12 13 20 20 14 32 33 33 2 8 9 8 9 9 7 10 10 17 18 19 18 19 19 14 21 21 15 22 23 22 23 23 16 24 25 24 25 25 5 6 6 5 10 10 26 27 28 27 28 28 29 30 31 30 31 31 114.4637 116.2344 119.2996 116.8402 123.4778 119.9254 123.5425 116.0479 120.0057 111.9181 109.1728 104.2252 105.879 114.1287 111.552 113.7446 119.5877 126.5874 110.2519 110.4625 109.8389 107.9858 108.431 109.8257 120.629 120.4207 118.9454 106.765 109.0007 109.7551 111.7288 111.802 107.7601 106.4713 109.5049 109.497 111.7312 110.9011 108.6979 123.8225 116.7069 119.4693 121.1942 122.0938 116.7106 110.0841 111.2781 110.6261 108.1988 108.423 108.1395 110.1975 110.5103 110.9264 108.4457 108.5542 108.1303 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 12 12 12 7 7 7 13 13 20 20 8 8 20 20 14 14 13 13 32 32 33 33 1 1 2 2 9 9 1 1 1 2 2 2 8 8 8 4 4 7 7 8 8 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 11 11 11 7 7 7 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 8 9 15 22 23 1 8 9 16 24 25 7 10 7 10 5 6 5 6 4 6 3 10 4 5 4 5 4 10 4 10 4 10 17 18 19 17 18 19 17 18 19 14 21 14 21 3 5 3 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 48.3915 -68.4901 172.2109 178.0079 -61.1508 56.6533 69.0618 -172.0889 -49.0028 -168.6312 -47.6782 71.4127 -176.4389 0.5146 10.4108 -172.6357 -0.2327 -179.8108 172.4374 -7.1407 -1.01 178.5571 -178.585 1.846 -7.8258 172.5768 179.4868 -0.1107 -37.1677 146.132 -157.8174 25.4822 77.4809 -99.2194 64.9922 -54.2805 -175.5769 -172.6295 68.0978 -53.1986 -52.6793 -171.9519 66.7517 0.4145 179.603 176.941 -3.8705 178.8617 -1.5736 -0.3387 179.2261 178.2402 -61.809 58.4278 59.1556 179.1064 -60.6567 -61.7133 58.2375 178.4744 -178.4677 -58.628 61.2894 62.0166 -178.1437 -58.2263 -59.4246 60.4151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.12529999999992 AuxInfo=1/0/N:15,16,9,11,12,10,8,14,13,7,6,4,5,3,1,2/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.3,13.2,14.1/rA:33OOO1NN2NCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s4s7;s7;s8;s1;s2;s4s5s6;s3s5s10;s11;s12;s9;s9;s9;s4;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332044 0.000000 5.962379 4.983931 0.000000 2.739263 3.573838 4.060748 0.000000 4.962939 4.961215 2.294576 2.416600 0.000000 4.878798 5.907084 4.676060 2.403039 2.385056 0.000000 1.433368 1.417519 4.940617 2.479873 4.336310 4.876752 0.000000 2.441621 2.332116 3.587926 1.412071 2.805521 3.687014 1.536592 0.000000 2.340955 2.478712 5.698215 3.228924 5.087832 5.506047 1.519643 2.541232 0.000000 3.663926 2.736464 2.387431 2.404334 2.466438 4.176867 2.556601 1.350185 3.439839 0.000000 1.460769 2.763994 6.157178 3.296223 5.213494 5.102476 2.467098 3.066310 3.712355 4.070958 0.000000 2.942545 1.462232 6.356690 4.864172 6.413303 7.229170 2.451378 3.716572 2.959355 4.160498 3.350143 0.000000 4.124231 4.708675 3.486080 1.426295 1.317197 1.419105 3.795849 2.423888 4.512884 2.764399 4.447061 6.095868 0.000000 4.858059 4.190223 1.208074 2.853409 1.440029 3.714489 3.919991 2.471674 4.722358 1.480702 5.122780 5.625076 2.404288 0.000000 2.362075 3.814216 7.668624 4.640447 6.682659 6.298293 3.615482 4.497350 4.549908 5.545808 1.516196 3.864239 5.821674 6.636655 0.000000 4.055216 2.342557 6.686145 5.831464 7.068819 8.085600 3.651078 4.627610 4.411877 4.782251 3.963551 1.515786 6.918820 6.137703 4.378637 0.000000 2.747416 3.404888 5.769818 2.939785 4.830569 4.952049 2.181943 2.705693 1.097611 3.690680 4.164446 4.032455 4.125216 4.734718 5.020596 5.470198 0.000000 2.474681 2.911898 6.755208 4.073333 6.107430 6.310697 2.175092 3.483377 1.099066 4.447389 3.837918 2.875050 5.431919 5.773728 4.310945 4.389794 1.760166 0.000000 3.300301 2.660873 5.507868 3.853409 5.297802 6.097098 2.168153 2.932604 1.098602 3.427127 4.556589 3.061530 4.971089 4.700411 5.453120 4.417052 1.772965 1.782900 0.000000 2.337591 3.840359 5.076059 1.023323 3.337918 2.619554 2.600693 2.107033 3.239960 3.311274 2.942915 4.945879 2.158028 3.868988 4.076775 5.999625 2.867369 3.861605 4.089011 0.000000 4.072601 2.478032 2.662522 3.406920 3.445364 5.267226 2.816146 2.136828 3.618915 1.091841 4.449626 3.748509 3.854989 2.199131 5.843383 4.181801 4.113870 4.549174 3.351071 4.230558 0.000000 2.110339 2.264106 5.730920 3.646459 5.189768 5.537474 2.536877 3.050524 3.948842 3.735012 1.105956 2.897579 4.683198 4.833749 2.197166 3.169853 4.585197 4.174679 4.581258 3.587102 3.899790 0.000000 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13232 0.85938 0.93617 0.91806 1.32016 1.10138 1.02071 0.49257 0.30185 0.20734 1.13232 0.85935 0.93766 0.92308 0.98998 1.18976 1.26476 0.17659 0.36927 0.43608 1.13243 0.85923 0.97363 0.82703 1.28965 1.11722 1.00565 0.39624 0.23213 0.35256 1.15911 0.83115 0.82001 0.75877 0.96813 0.99186 1.16159 0.09792 0.20023 0.46568 1.15970 0.83039 0.88337 0.71061 1.13015 0.90861 0.91082 0.31517 -0.13302 0.31158 1.15924 0.83114 0.83430 0.76233 0.99314 0.99187 1.12339 0.25270 0.21897 0.43072 1.17451 0.81379 0.76151 0.43876 0.86162 0.72520 0.89181 0.02993 0.03775 0.03864 1.17441 0.81388 0.76507 0.32029 0.86907 0.89151 0.80191 -0.13948 -0.09073 0.20451 1.17417 0.81422 0.72675 0.69194 0.93900 0.94209 0.86165 0.22969 0.23731 0.12387 1.17429 0.81401 0.74567 0.56997 0.91625 0.93796 0.79789 0.11888 0.14416 0.22636 1.17438 0.81419 0.74653 0.60461 0.94107 0.96551 0.69197 0.13619 0.14068 0.03749 1.17439 0.81417 0.74861 0.60386 0.69021 0.96322 0.94206 0.02967 0.14759 0.11702 1.17447 0.81440 0.78240 0.22247 0.81736 0.89733 0.79862 0.17872 0.03975 0.19639 1.17447 0.81404 0.79088 0.27000 0.89852 0.86564 0.75984 0.20485 0.04140 0.17827 1.17421 0.81432 0.72825 0.67659 0.89409 0.90436 0.93027 0.16663 0.17915 0.21956 1.17420 0.81432 0.72708 0.68285 0.92583 0.91503 0.88988 0.20665 0.19966 0.16035 0.51100 0.24541 0.50943 0.24708 0.50805 0.25712 0.48393 0.18018 0.50603 0.21718 0.51008 0.24735 0.51944 0.26892 0.51650 0.26822 0.51851 0.26639 0.51122 0.27366 0.51021 0.25953 0.51370 0.26537 0.51170 0.27599 0.50799 0.25117 0.51262 0.26401 0.50206 0.20396 0.48859 0.17662 -5.0380 -6.6761 1.7820 8.5515 -95.2858 -103.3058 -91.8679 -24.7579 5.1531 0.0470 1.5340 -6.4859 4.9519 -24.7579 5.1531 0.0470 -20.2183 -50.1240 -24.3886 -20.1599 -73.6328 5.9071 -0.3602 -2.7225 -0.8374 -12.7891 -3201.8021 -1479.7866 -598.2121 -449.7302 -65.1150 -276.7958 -72.8318 -103.1980 -62.3611 -849.7379 -659.0233 -322.8035 -40.7261 13.0670 -31.9127 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,9,11,12,10,8,14,13,7,6,4,5,3,1,2/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.3,13.2,14.1/rA:33OOO1NN2NCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s4s7;s7;s8;s1;s2;s4s5s6;s3s5s10;s11;s12;s9;s9;s9;s4;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433607 0.000000 6.027967 5.089971 0.000000 2.727786 3.621534 4.086475 0.000000 4.971666 5.059661 2.350415 2.404858 0.000000 4.838624 5.963668 4.690364 2.368893 2.340787 0.000000 1.489987 1.446745 4.999148 2.459743 4.348113 4.822484 0.000000 2.463096 2.377678 3.636685 1.403869 2.827180 3.658621 1.532105 0.000000 2.391672 2.507394 5.773195 3.161929 5.052094 5.316656 1.540189 2.540315 0.000000 3.715881 2.812776 2.410907 2.396286 2.481489 4.146660 2.592506 1.368828 3.500668 0.000000 1.490001 2.868841 6.144314 3.287940 5.198065 5.142827 2.505776 3.050802 3.776011 4.053233 0.000000 3.072253 1.484341 6.487582 4.910428 6.516773 7.275834 2.488954 3.767237 2.959658 4.254827 3.551021 0.000000 4.094545 4.773692 3.540586 1.399160 1.326482 1.383498 3.767103 2.418884 4.406270 2.764632 4.433834 6.155360 0.000000 4.878782 4.283415 1.267172 2.819397 1.429222 3.656105 3.939820 2.480347 4.739488 1.485451 5.085310 5.736372 2.386167 0.000000 2.422081 4.299472 7.471177 4.234029 6.237228 5.661066 3.799191 4.366321 4.793195 5.466881 1.527530 4.716739 5.290686 6.367875 0.000000 4.299203 2.412998 6.880808 6.008058 7.308322 8.329998 3.754411 4.767741 4.426116 4.934614 4.342493 1.527577 7.136010 6.345150 5.498733 0.000000 2.669786 3.440759 5.925861 2.853139 4.819535 4.693400 2.182551 2.736202 1.102586 3.815277 4.109282 4.016910 4.001546 4.808138 4.926541 5.490525 0.000000 2.581180 2.850838 6.807573 4.077886 6.106220 6.216300 2.184914 3.493213 1.102165 4.482674 3.961064 2.744137 5.390223 5.787059 4.780340 4.262245 1.783520 0.000000 3.368996 2.730855 5.481706 3.668682 5.122338 5.749833 2.177359 2.841886 1.102698 3.404175 4.636961 3.164741 4.724324 4.610191 5.787874 4.480958 1.788975 1.804192 0.000000 2.274147 3.854985 5.105236 1.025082 3.334593 2.617417 2.539388 2.078735 3.106327 3.298123 2.943468 4.953509 2.142603 3.839036 3.592891 6.159262 2.650422 3.828410 3.865537 0.000000 4.127509 2.526258 2.689051 3.391648 3.468178 5.236942 2.849834 2.138657 3.716827 1.090310 4.419316 3.834646 3.854690 2.227787 5.921427 4.272732 4.285430 4.582923 3.422119 4.204175 0.000000 2.124658 2.544120 6.362203 4.084726 5.804199 6.076068 2.765739 3.501636 4.075587 4.275124 1.105296 2.970362 5.222337 5.437049 2.192063 3.460121 4.654958 4.138621 4.806962 3.897455 4.371490 0.000000 2.137108 3.131378 5.338544 2.804398 4.361601 4.451629 2.744505 2.688740 4.159214 3.505600 1.109067 4.155292 3.708555 4.309934 2.195855 4.829989 4.399668 4.596615 4.900486 2.696079 4.003604 1.788729 0.000000 2.695143 2.128534 7.205824 5.033757 6.924620 7.347135 2.677647 4.118907 3.098267 4.875467 3.151161 1.108457 6.369457 6.330914 4.032967 2.194546 4.024243 2.610481 3.616956 4.851634 4.647225 2.612979 3.997110 0.000000 3.647719 2.128088 6.753333 5.267021 6.836817 7.619244 2.851193 4.124261 2.745926 4.565423 4.431058 1.107999 6.497000 6.035778 5.559031 2.183760 3.833435 2.415473 2.676844 5.333342 4.102644 3.995064 5.021776 1.801051 0.000000 3.396156 4.944428 7.857891 4.973994 6.727033 6.220932 4.651783 5.082563 5.783466 6.031808 2.171226 5.359044 5.881800 6.839527 1.105181 5.890462 5.968869 5.792609 6.729511 4.435082 6.442507 2.530567 2.549959 4.712974 6.303026 0.000000 2.695943 4.889250 7.523327 3.960060 5.981960 5.017063 4.091289 4.442828 4.933348 5.623735 2.185808 5.453135 4.895625 6.355622 1.104491 6.387502 4.817557 5.016360 5.966471 3.168794 6.250563 3.113004 2.545706 4.805738 6.188594 1.789912 0.000000 2.657730 4.517374 8.270898 4.930068 7.089843 6.486988 4.079866 4.957317 4.828933 6.117677 2.177012 4.594623 6.107048 7.155446 1.103723 5.416145 5.015721 4.563486 5.857503 4.215357 6.477973 2.547524 3.110426 3.712712 5.363867 1.791822 1.788062 0.000000 5.045722 3.388733 7.948135 6.972140 8.372370 9.316231 4.622131 5.766242 5.076307 5.992916 5.136325 2.172811 8.152663 7.419561 6.121445 1.105313 6.149595 4.702754 5.120807 7.042461 5.319657 4.225914 5.751711 2.552356 2.523044 6.500072 7.050060 5.861692 0.000000 4.904273 2.648588 6.384379 6.172681 7.146438 8.448948 4.068332 4.826343 4.712916 4.693404 4.991116 2.175358 7.167970 6.027535 6.289056 1.103420 5.785640 4.733203 4.528544 6.493311 3.845567 4.173688 5.284988 3.107932 2.533151 6.672666 7.120162 6.328945 1.791939 0.000000 4.275948 2.677088 6.896507 6.013790 7.270945 8.245959 3.978936 4.858565 4.946168 5.031367 3.938607 2.180748 7.093425 6.360800 5.025556 1.103595 5.936635 4.847915 5.155961 6.141555 4.452880 2.917329 4.367260 2.538495 3.104272 5.231866 5.993147 5.033229 1.793303 1.786987 0.000000 4.685328 6.178401 5.608250 2.608984 3.277018 1.016276 4.912095 4.006253 5.272446 4.756647 5.074421 7.373807 2.121483 4.500850 5.360299 8.529425 4.526612 6.055912 5.844600 2.452977 5.833210 6.096243 4.543421 7.303941 7.703325 5.984475 4.576300 6.103946 9.456447 8.763985 8.455515 0.000000 5.820402 6.799329 4.752370 3.275571 2.494466 1.017347 5.731108 4.457834 6.230185 4.713281 6.044817 8.159951 2.045774 3.919892 6.560765 9.151877 5.610661 7.168237 6.572229 3.624509 5.786243 6.946146 5.267542 8.288650 8.498048 7.037354 5.907489 7.430623 10.166566 9.198442 9.047676 1.761221 0.000000 0.6859270 0.3535030 0.2777807 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= 189 189 189 189 189 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 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= 8515 NPrTT= 43165 LenC2= 7831 LenP2D= 25624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.76D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -779.764699305863 -779.118588008479 0.646111297384 -779.845800030883 -0.727212022404 -780.096145048950 -0.250345018067 -780.149388864672 -0.053243815722 -780.185249296092 -0.035860431420 -780.187645630045 -0.002396333953 -780.187977089722 -0.000331459677 -780.188005636551 -0.000028546829 -780.188012548387 -0.000006911836 -780.187909569038 0.000102979349 -780.187909862779 -0.000000293741 -780.187910031646 -0.000000168866 -780.187910190328 -0.000000158682 -780.187910207996 -0.000000017668 -780.187910209124 -0.000000001128 -780.187910209214 -0.000000000090 -780.187910209255 -0.000000000042 -780.187910209244 0.000000000011 -780.187910209 19 7.771480329300e+02 -4.186976997804e+03 1.447415049549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98211548e+00 -2.62658560e+00 7.01106110e-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 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 -0.003105675 -0.021308157 0.011357402 0.002740051 0.016059919 -0.004613433 0.025388813 0.076669256 -0.011859164 0.012859021 0.012906681 -0.005195152 0.004838903 -0.009311692 -0.003008721 -0.001986270 0.014840076 0.006218853 0.014792654 0.005928840 0.002053318 -0.003760899 -0.023277366 0.007718257 -0.002756813 0.000927770 0.013402001 0.006863968 0.020752004 -0.003942096 0.003851961 -0.002160405 -0.004816088 0.001867540 0.003678103 0.001171578 -0.007840916 -0.009771501 0.000764703 -0.022420627 -0.072243516 0.012319897 -0.002877777 -0.005263391 -0.005267990 -0.006160726 0.005051290 -0.003155294 0.004079589 -0.001519497 -0.000498653 -0.003407908 -0.000759537 -0.002368921 0.001695684 0.003428946 0.000445975 -0.000918582 0.000319904 -0.000774579 -0.002151151 -0.002859964 0.000071332 0.001219334 -0.002319166 -0.001287098 0.000512644 -0.000559780 -0.008243614 -0.004102972 -0.000637636 0.001262591 -0.006722793 -0.000195434 0.001730756 -0.000153664 -0.001098227 -0.006191453 0.002853108 -0.002583295 0.001459541 -0.003717694 0.003655675 0.000899099 -0.006453256 0.000464399 0.000713384 0.001157106 0.001679219 0.002939819 0.000488456 -0.004070356 -0.002965965 -0.005538495 -0.011109841 0.004126244 -0.001132613 0.004686680 -0.004466530 0.076669256 0.012971671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.205977087615 -780.206013481011 -0.000036393396 -780.206146580815 -0.000133099804 -780.206142711247 0.000003869568 -780.206147310614 -0.000004599367 -780.206147339119 -0.000000028505 -780.206147429360 -0.000000090241 -780.206147431487 -0.000000002127 -780.206147431660 -0.000000000173 -780.206147431667 -0.000000000008 -780.206147431703 -0.000000000036 -780.206147432 11 7.765444082241e+02 -4.160449375256e+03 1.434559698075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786283 -18.785027 -18.704594 -14.062156 -14.032054 -13.975955 -10.030745 -10.026717 -9.976272 -9.968124 -9.958401 -9.955300 -9.908736 -9.902436 -9.902197 -9.898086 -0.984287 -0.941352 -0.923893 -0.904844 -0.850902 -0.803884 -0.740739 -0.703512 -0.693042 -0.673097 -0.616559 -0.598707 -0.573547 -0.568415 -0.538488 -0.529554 -0.494983 -0.481742 -0.469167 -0.448793 -0.443195 -0.432791 -0.428182 -0.413237 -0.401280 -0.380677 -0.376690 -0.368488 -0.359409 -0.351931 -0.346491 -0.340492 -0.332219 -0.327238 -0.321430 -0.319805 -0.313356 -0.298412 -0.272869 -0.243055 -0.236545 -0.216273 -0.211420 -0.196289 -0.171283 -0.056118 -0.029360 0.024858 0.045919 0.053188 0.066189 0.073655 0.079256 0.087789 0.094017 0.095375 0.103552 0.113567 0.124352 0.128113 0.131894 0.137555 0.141591 0.152935 0.157242 0.160944 0.165011 0.171112 0.172988 0.175760 0.179514 0.186041 0.196472 0.198885 0.212569 0.219199 0.226939 0.243802 0.251283 0.253127 0.262344 0.278129 0.279133 0.282200 0.285207 0.298103 0.308297 0.312366 0.321650 0.327827 0.329036 0.345122 0.351660 0.362141 0.373717 0.377724 0.388617 0.402824 0.407419 0.416924 0.420552 0.431916 0.450562 0.466144 0.475206 0.484434 0.505815 0.521557 0.544792 0.554948 0.561460 0.576119 0.578162 0.620929 0.658549 0.683594 0.692336 0.717941 0.753214 0.765844 0.794723 0.797701 0.807578 0.815471 0.825338 0.841991 0.844694 0.870098 0.895175 0.905911 0.919229 0.946104 0.948894 0.961054 0.971169 0.996313 1.024267 1.029421 1.045809 1.055691 1.065042 1.069997 1.074163 1.091478 1.100315 1.114962 1.128993 1.130981 1.162955 1.175157 1.218025 1.231956 1.275922 1.279285 1.302272 1.323428 1.365040 1.432582 1.508938 1.716334 1.736455 1.835831 22.356155 22.427606 22.496092 22.499446 22.532540 22.595887 22.606804 22.620752 22.629640 22.720049 31.432209 31.506777 31.542754 41.534315 41.571109 41.598681 29.117420 29.116421 29.117531 22.043923 22.046286 22.045374 15.961183 15.959076 15.957718 15.954618 15.959609 15.959402 15.954709 15.956671 15.952898 15.956464 2.304797 1.944548 2.615410 2.526875 1.994275 2.098177 1.656677 1.624774 1.579715 1.511121 1.598939 1.745524 1.661887 1.516637 1.498226 1.562831 1.514507 1.587974 1.725179 1.529242 1.438077 1.078550 1.291761 1.127319 1.265340 1.204526 1.306560 1.211473 1.290620 1.327796 1.240910 1.415264 1.311361 1.240356 2.259613 1.533135 1.737468 1.501033 2.203071 2.180387 2.293797 1.663205 1.967329 1.951298 2.375338 1.869141 1.987223 1.380654 2.247803 1.828264 1.400055 1.449264 1.604226 1.455237 1.347084 1.601259 1.407318 1.596118 1.363057 1.480039 1.149358 1.511105 1.338149 1.295666 1.379786 1.572374 0.997788 1.723844 1.034731 1.357155 1.229717 1.546567 1.965761 1.379113 1.284658 1.936454 1.780848 1.430728 1.628999 1.459396 1.213283 1.444913 1.614965 1.604364 1.506683 1.348082 1.455038 1.501178 1.719860 2.067057 1.793419 1.854871 1.560674 2.184307 2.286281 2.403299 2.113171 2.114112 2.071439 1.723489 2.627282 2.597500 1.856320 2.367775 2.432903 2.284191 2.150251 2.294227 2.252099 1.944951 3.103068 2.211504 2.395467 2.580949 2.307323 2.053483 2.169175 2.486946 2.554557 2.522560 2.690930 2.577490 2.665831 2.782556 2.659519 2.780100 2.929431 2.875651 2.768385 3.040923 3.087270 3.008718 2.852325 2.841922 2.897093 2.876453 2.757538 2.870781 2.710760 2.596763 2.585553 2.630271 2.597251 2.644741 2.570620 2.718818 2.751215 2.718570 2.687665 2.871140 3.210109 3.053863 2.812221 2.715782 3.114747 3.260106 3.033285 3.942805 3.932155 5.326236 5.207843 5.347191 57.403104 57.402110 57.404563 57.405250 57.402053 57.400012 57.380637 57.386841 57.384152 57.398195 80.072464 80.073316 80.072116 105.842742 105.844968 105.843170 7.765444082241D+02 PT3404.400S Mon Oct 9 14:35:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O 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 -0.289943 -0.278865 -0.185767 -0.454450 -0.027384 -0.597804 0.226485 0.389550 -0.740688 -0.445434 -0.252604 -0.230809 0.078102 0.002092 -0.687447 -0.695837 0.243595 0.243491 0.234830 0.335893 0.276789 0.242566 0.211645 0.215278 0.215098 0.215124 0.230266 0.220930 0.212314 0.240837 0.223371 0.293982 0.334794 0.00000 -13.97595 -10.03074 -10.02672 -9.97627 -9.96812 -9.95840 -9.95530 -9.90874 -9.90244 -9.90220 -9.89809 -0.98429 -0.94135 -0.92389 -0.90484 -0.85090 -0.80388 -0.74074 -0.70351 -0.69304 -0.67310 -0.61656 -0.59871 -0.57355 -0.56841 -0.53849 -0.52955 -0.49498 -0.48174 -0.46917 -0.44879 -0.44319 -0.43279 -0.42818 -0.41324 -0.40128 -0.38068 -0.37669 -0.36849 -0.35941 -0.35193 -0.34649 -0.34049 -0.33222 -0.32724 -0.32143 -0.31980 -0.31336 -0.29841 -0.27287 -0.24306 -0.23655 -0.21627 -0.21142 -0.19629 -0.17128 -0.05612 -0.02936 0.02486 0.04592 0.05319 0.06619 0.07365 0.07926 0.08779 0.09402 0.09537 0.10355 0.11357 0.12435 0.12811 0.13189 0.13756 0.14159 0.15294 0.15724 0.16094 0.16501 0.17111 0.17299 0.17576 0.17951 0.18604 0.19647 0.19889 0.21257 0.21920 0.22694 0.24380 0.25128 0.25313 0.26234 0.27813 0.27913 0.28220 0.28521 0.29810 0.30830 0.31237 0.32165 0.32783 0.32904 0.34512 0.35166 0.36214 0.37372 0.37772 0.38862 0.40282 0.40742 0.41692 0.42055 0.43192 0.45056 0.46614 0.47521 0.48443 0.50581 0.52156 0.54479 0.55495 0.56146 0.57612 0.57816 0.62093 0.65855 0.68359 0.69234 0.71794 0.75321 0.76584 0.79472 0.79770 0.80758 0.81547 0.82534 0.84199 0.84469 0.87010 0.89518 0.90591 0.91923 0.94610 0.94889 0.96105 0.97117 0.99631 1.02427 1.02942 1.04581 1.05569 1.06504 1.07000 1.07416 1.09148 1.10031 1.11496 1.12899 1.13098 1.16295 1.17516 1.21803 1.23196 1.27592 1.27928 1.30227 1.32343 1.36504 1.43258 1.50894 1.71633 1.73646 1.83583 22.35615 22.42761 22.49609 22.49945 22.53254 22.59589 22.60680 22.62075 22.62964 22.72005 31.43221 31.50678 31.54275 41.53432 41.57111 41.59868 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 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0.28383 0.50799 0.25671 0.50889 0.26638 0.49334 0.19670 0.48336 0.16246 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 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 -0.306022 -0.283638 -0.242584 -0.446710 -0.034595 -0.627701 0.228641 0.389864 -0.730456 -0.435141 -0.235315 -0.236771 0.116604 0.010134 -0.676565 -0.681171 0.233419 0.244121 0.239993 0.329677 0.280527 0.226103 0.218712 0.213849 0.214432 0.216158 0.211867 0.229851 0.208547 0.235298 0.224734 0.309960 0.354177 0.00000 -2.28307290e+00 -2.97371962e+00 7.26712181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8030 -7.5584 1.8471 9.7065 -99.1605 -98.8063 -92.5379 -27.7222 4.6513 3.3221 -2.3256 -1.9714 4.2970 -27.7222 4.6513 3.3221 -47.1140 -55.6392 -20.3644 -9.3815 -73.2205 8.9539 -3.7168 -2.9729 3.5061 -5.5787 -3213.5335 -1572.4022 -602.2225 -359.9208 -16.5127 -207.1552 -62.3546 -51.2799 -60.4639 -836.8048 -661.0877 -355.5165 -6.3276 34.3443 4.8062 0 -780.2061474 3.869E-9 3.336E-5 -1.7290219,-1.4656731,3.194695,-20.6107403,3.458148,2.4699287 C01 [X(C10H17N3O3)] -2.2830729 -2.9737196 0.7267122 @ -0.000006144 -0.000078635 -0.000039032 0.000004082 0.000015809 0.000019254 -0.000046254 -0.000082850 -0.000016083 0.000056811 0.000023479 0.000029055 -0.000029513 -0.000065413 0.000006513 0.000021537 -0.000058515 0.000024962 -0.000051345 0.000042627 0.000038015 0.000003898 0.000042781 -0.000013666 -0.000007708 0.000004271 -0.000020967 -0.000067860 -0.000038571 -0.000016512 0.000000105 -0.000031394 0.000024976 0.000056253 -0.000038942 0.000008006 -0.000043400 0.000113390 -0.000071425 0.000108693 0.000089024 0.000080492 -0.000023859 -0.000003931 0.000011587 0.000011071 0.000045075 -0.000014737 -0.000002043 -0.000004928 -0.000009619 -0.000021406 0.000005907 -0.000000897 -0.000001717 0.000000315 -0.000006953 -0.000032208 -0.000016442 -0.000038709 0.000009163 0.000014167 -0.000001292 0.000010629 0.000019300 -0.000013517 0.000003500 0.000028633 -0.000013711 -0.000012162 -0.000006258 0.000012634 0.000008712 -0.000009617 0.000014186 0.000009380 0.000011293 0.000000477 0.000009533 -0.000005450 0.000000941 0.000004527 0.000001992 -0.000004429 0.000008816 -0.000022920 0.000006334 -0.000007128 0.000003153 -0.000000959 0.000010439 -0.000002531 -0.000008278 0.000003484 0.000002813 0.000016065 0.000012114 0.000002367 -0.000002710 210.12529999999992 AuxInfo=1/0/N:15,16,9,11,12,10,8,14,13,7,6,4,5,3,1,2/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.3,13.2,14.1/rA:33OOO1NN2NCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s4s7;s7;s8;s1;s2;s4s5s6;s3s5s10;s11;s12;s9;s9;s9;s4;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000186390 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:15,16,9,11,12,10,8,14,13,7,6,4,5,3,1,2/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.3,13.2,14.1/rA:33OOO1NN2NCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s4s7;s7;s8;s1;s2;s4s5s6;s3s5s10;s11;s12;s9;s9;s9;s4;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20191.inp" -scrdir="/scratch/" chk=000186390-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186390 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 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 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 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 (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| 0.000194 0.000048 0.076548 0.019686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.936745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.1390829667 194 452 194 61 61 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,9,11,12,10,8,14,13,7,6,4,5,3,1,2/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.3,13.2,14.1/rA:33OOO1NN2NCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s4s7;s7;s8;s1;s2;s4s5s6;s3s5s10;s11;s12;s9;s9;s9;s4;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433608 0.000000 6.027967 5.089971 0.000000 2.727786 3.621533 4.086475 0.000000 4.971667 5.059661 2.350416 2.404859 0.000000 4.838623 5.963668 4.690364 2.368893 2.340787 0.000000 1.489986 1.446745 4.999148 2.459743 4.348114 4.822484 0.000000 2.463096 2.377677 3.636685 1.403869 2.827181 3.658622 1.532105 0.000000 2.391672 2.507393 5.773195 3.161929 5.052094 5.316656 1.540189 2.540315 0.000000 3.715881 2.812776 2.410907 2.396286 2.481489 4.146659 2.592506 1.368827 3.500668 0.000000 1.490002 2.868842 6.144315 3.287940 5.198066 5.142827 2.505776 3.050803 3.776012 4.053233 0.000000 3.072253 1.484342 6.487582 4.910429 6.516774 7.275834 2.488954 3.767237 2.959658 4.254827 3.551021 0.000000 4.094544 4.773692 3.540586 1.399160 1.326483 1.383497 3.767103 2.418885 4.406270 2.764632 4.433834 6.155360 0.000000 4.878782 4.283414 1.267172 2.819397 1.429223 3.656105 3.939820 2.480347 4.739487 1.485451 5.085311 5.736372 2.386167 0.000000 2.422082 4.299473 7.471177 4.234029 6.237228 5.661066 3.799191 4.366321 4.793196 5.466881 1.527530 4.716739 5.290686 6.367874 0.000000 4.299203 2.412998 6.880807 6.008058 7.308322 8.329997 3.754410 4.767740 4.426115 4.934614 4.342492 1.527577 7.136010 6.345150 5.498733 0.000000 2.669786 3.440759 5.925861 2.853140 4.819535 4.693400 2.182552 2.736202 1.102586 3.815277 4.109283 4.016910 4.001545 4.808138 4.926541 5.490525 0.000000 2.581180 2.850838 6.807573 4.077886 6.106221 6.216300 2.184914 3.493213 1.102165 4.482674 3.961065 2.744137 5.390223 5.787059 4.780340 4.262245 1.783520 0.000000 3.368996 2.730854 5.481706 3.668683 5.122338 5.749833 2.177360 2.841885 1.102698 3.404175 4.636961 3.164741 4.724324 4.610191 5.787875 4.480957 1.788975 1.804192 0.000000 2.274146 3.854985 5.105237 1.025082 3.334593 2.617417 2.539388 2.078736 3.106327 3.298123 2.943468 4.953509 2.142604 3.839037 3.592891 6.159261 2.650423 3.828410 3.865537 0.000000 4.127509 2.526258 2.689051 3.391648 3.468178 5.236942 2.849835 2.138657 3.716827 1.090311 4.419316 3.834646 3.854690 2.227788 5.921427 4.272731 4.285430 4.582923 3.422119 4.204175 0.000000 2.124659 2.544121 6.362203 4.084726 5.804200 6.076068 2.765739 3.501637 4.075588 4.275124 1.105295 2.970362 5.222337 5.437049 2.192063 3.460120 4.654959 4.138622 4.806962 3.897455 4.371490 0.000000 2.137109 3.131379 5.338545 2.804398 4.361602 4.451629 2.744505 2.688741 4.159214 3.505601 1.109067 4.155293 3.708556 4.309935 2.195854 4.829989 4.399669 4.596615 4.900487 2.696079 4.003605 1.788729 0.000000 2.695143 2.128534 7.205824 5.033756 6.924621 7.347135 2.677647 4.118907 3.098267 4.875467 3.151161 1.108457 6.369456 6.330914 4.032967 2.194546 4.024243 2.610481 3.616956 4.851633 4.647225 2.612979 3.997109 0.000000 3.647719 2.128088 6.753334 5.267021 6.836818 7.619244 2.851193 4.124261 2.745926 4.565423 4.431059 1.107999 6.497000 6.035778 5.559032 2.183760 3.833435 2.415473 2.676843 5.333342 4.102644 3.995065 5.021776 1.801051 0.000000 3.396156 4.944428 7.857890 4.973994 6.727033 6.220932 4.651782 5.082564 5.783466 6.031807 2.171225 5.359044 5.881800 6.839527 1.105181 5.890461 5.968869 5.792609 6.729511 4.435081 6.442507 2.530567 2.549958 4.712973 6.303026 0.000000 2.695942 4.889250 7.523327 3.960060 5.981959 5.017063 4.091288 4.442828 4.933347 5.623734 2.185807 5.453135 4.895625 6.355621 1.104491 6.387501 4.817557 5.016359 5.966471 3.168793 6.250562 3.113004 2.545706 4.805737 6.188594 1.789913 0.000000 2.657731 4.517375 8.270898 4.930068 7.089843 6.486988 4.079866 4.957317 4.828934 6.117676 2.177012 4.594624 6.107048 7.155445 1.103723 5.416145 5.015722 4.563487 5.857503 4.215356 6.477973 2.547524 3.110425 3.712712 5.363868 1.791821 1.788061 0.000000 5.045723 3.388733 7.948135 6.972141 8.372371 9.316231 4.622131 5.766241 5.076307 5.992916 5.136325 2.172811 8.152663 7.419561 6.121445 1.105314 6.149595 4.702755 5.120806 7.042461 5.319656 4.225915 5.751712 2.552356 2.523044 6.500072 7.050060 5.861692 0.000000 4.904273 2.648588 6.384379 6.172681 7.146438 8.448948 4.068332 4.826343 4.712916 4.693405 4.991116 2.175358 7.167971 6.027535 6.289056 1.103420 5.785640 4.733203 4.528544 6.493311 3.845567 4.173688 5.284988 3.107932 2.533152 6.672666 7.120162 6.328945 1.791939 0.000000 4.275949 2.677089 6.896507 6.013790 7.270946 8.245959 3.978936 4.858565 4.946168 5.031367 3.938607 2.180748 7.093425 6.360800 5.025556 1.103594 5.936635 4.847915 5.155961 6.141555 4.452880 2.917330 4.367260 2.538495 3.104272 5.231866 5.993147 5.033230 1.793303 1.786986 0.000000 4.685328 6.178401 5.608250 2.608984 3.277017 1.016276 4.912095 4.006253 5.272446 4.756646 5.074421 7.373807 2.121482 4.500850 5.360299 8.529424 4.526612 6.055912 5.844600 2.452977 5.833210 6.096243 4.543421 7.303940 7.703325 5.984476 4.576300 6.103946 9.456448 8.763985 8.455515 0.000000 5.820402 6.799329 4.752370 3.275571 2.494465 1.017347 5.731109 4.457835 6.230185 4.713281 6.044818 8.159951 2.045774 3.919892 6.560765 9.151877 5.610661 7.168237 6.572230 3.624510 5.786244 6.946146 5.267543 8.288650 8.498049 7.037355 5.907490 7.430623 10.166566 9.198442 9.047676 1.761221 0.000000 C10H17N3O3 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,9,11,12,10,8,14,13,7,6,4,5,3,1,2/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.3,13.2,14.1/rA:33OOO1NN2NCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s4s7;s7;s8;s1;s2;s4s5s6;s3s5s10;s11;s12;s9;s9;s9;s4;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6859269 0.3535029 0.2777807 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= 8515 NPrTT= 43165 LenC2= 7831 LenP2D= 25624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.76D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -779.783492622753 -778.877938804475 0.905553818278 -779.794450081303 -0.916511276827 -780.183282933873 -0.388832852571 -780.198621486310 -0.015338552437 -780.204725834273 -0.006104347963 -780.205577793248 -0.000851958975 -780.205958546541 -0.000380753293 -780.206090911755 -0.000132365214 -780.206114795341 -0.000023883586 -780.206117333122 -0.000002537781 -780.206118328030 -0.000000994908 -780.206118600458 -0.000000272428 -780.206118477170 0.000000123287 -780.206118660293 -0.000000183123 -780.206118677866 -0.000000017573 -780.206118678192 -0.000000000326 -780.206118678209 -0.000000000018 -780.206118678255 -0.000000000045 -780.206118678 19 7.765446625405e+02 -4.160449799216e+03 1.434559935031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615123. 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= 18915 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= 8.11D-15 1.00D-09 XBig12= 3.22D+02 1.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.11D-15 1.00D-09 XBig12= 8.68D+01 1.78D+00. 99 vectors produced by pass 2 Test12= 8.11D-15 1.00D-09 XBig12= 3.05D-01 4.67D-02. 99 vectors produced by pass 3 Test12= 8.11D-15 1.00D-09 XBig12= 1.29D-04 8.17D-04. 59 vectors produced by pass 4 Test12= 8.11D-15 1.00D-09 XBig12= 1.75D-08 1.12D-05. 8 vectors produced by pass 5 Test12= 8.11D-15 1.00D-09 XBig12= 1.12D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.00D-09 XBig12= 3.88D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.029 -0.843 160.490 5.074 12.631 105.739 242.796 25.685 333.975 23.795 60.827 177.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2063.900S Mon Oct 9 14:44:11 2017 -18.78627 -18.78502 -18.70459 -14.06215 -14.03206 -13.97596 -10.03074 -10.02673 -9.97627 -9.96809 -9.95840 -9.95530 -9.90873 -9.90244 -9.90217 -9.89808 -0.98428 -0.94135 -0.92389 -0.90484 -0.85090 -0.80389 -0.74074 -0.70351 -0.69304 -0.67310 -0.61655 -0.59871 -0.57355 -0.56841 -0.53848 -0.52955 -0.49498 -0.48174 -0.46917 -0.44879 -0.44319 -0.43279 -0.42818 -0.41324 -0.40128 -0.38068 -0.37669 -0.36849 -0.35941 -0.35193 -0.34649 -0.34049 -0.33222 -0.32724 -0.32143 -0.31980 -0.31335 -0.29841 -0.27287 -0.24305 -0.23654 -0.21627 -0.21142 -0.19628 -0.17128 -0.05611 -0.02936 0.02486 0.04593 0.05319 0.06619 0.07365 0.07926 0.08779 0.09402 0.09537 0.10356 0.11358 0.12436 0.12812 0.13191 0.13757 0.14159 0.15294 0.15724 0.16095 0.16501 0.17111 0.17299 0.17576 0.17952 0.18605 0.19647 0.19890 0.21257 0.21920 0.22695 0.24383 0.25128 0.25313 0.26231 0.27811 0.27913 0.28221 0.28523 0.29810 0.30834 0.31233 0.32165 0.32783 0.32903 0.34512 0.35167 0.36214 0.37371 0.37770 0.38862 0.40284 0.40744 0.41693 0.42056 0.43193 0.45055 0.46617 0.47522 0.48442 0.50584 0.52157 0.54481 0.55497 0.56147 0.57612 0.57818 0.62095 0.65857 0.68361 0.69233 0.71797 0.75323 0.76586 0.79472 0.79771 0.80756 0.81548 0.82535 0.84198 0.84470 0.87010 0.89518 0.90592 0.91923 0.94611 0.94890 0.96107 0.97119 0.99631 1.02427 1.02942 1.04581 1.05569 1.06505 1.07000 1.07417 1.09149 1.10032 1.11496 1.12899 1.13099 1.16298 1.17517 1.21805 1.23197 1.27594 1.27929 1.30227 1.32342 1.36503 1.43259 1.50893 1.71633 1.73646 1.83584 22.35616 22.42760 22.49609 22.49945 22.53255 22.59590 22.60681 22.62076 22.62964 22.72008 31.43221 31.50678 31.54275 41.53433 41.57111 41.59869 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 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 -0.305991 -0.283683 -0.242584 -0.446637 -0.034510 -0.627628 0.228646 0.390343 -0.730474 -0.435495 -0.235400 -0.236624 0.116314 0.010110 -0.676580 -0.681113 0.233387 0.244098 0.239975 0.329659 0.280577 0.226125 0.218724 0.213819 0.214386 0.216176 0.211876 0.229858 0.208525 0.235270 0.224711 0.309960 0.354180 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 O O O N N N C C C C C C C C C C -0.305991 -0.283683 -0.242584 -0.116979 -0.034510 0.036512 0.228646 0.390343 -0.013014 -0.154918 0.209450 0.191582 0.116314 0.010110 -0.018670 -0.012608 0.00000 2.24385001e+00 2.84994635e+00 1.19438073e+00 1.61028648e+02 -8.43133163e-01 1.60489653e+02 5.07359614e+00 1.26310243e+01 1.05738776e+02 -5.8889 -1.3005 0.0001 0.0004 0.0007 7.3735 31.3941 37.7646 52.7912 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 31.3581 37.7113 52.7220 68.9350 88.3959 97.3668 140.5099 163.2160 176.0233 194.7610 202.9549 213.1959 229.3318 242.5514 264.6689 273.1272 290.1740 313.4872 331.6220 350.5978 357.9655 456.6997 506.5375 525.4616 539.7595 547.3779 585.3120 653.6704 665.7921 673.5126 690.5786 742.8535 753.9900 802.2422 805.5211 817.0111 852.0895 894.1767 895.7411 931.0867 958.1253 974.5958 1026.6636 1037.1552 1058.1732 1092.4728 1096.5162 1104.7177 1113.0043 1133.6982 1141.2243 1153.5792 1209.0801 1231.8332 1248.8390 1252.9461 1292.1682 1357.7067 1359.3677 1382.9740 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