Gaussian 09 GINC-KIMIK2026 CBGUSER 000244354 EM64L-G09RevD.01 24-Jan-2018 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 170.10119999999995 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,5,4,3,2,1/CRV:7.3,8.3,11.1,12.1/rA:24OO1O1NCCCCCCCC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s5;s8s9;s5;s2s4s6;s3s4s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1250.inp" -scrdir="/scratch/" chk=000244354.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 000244354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 5 8 12 13 12 13 24 6 9 11 7 12 14 8 13 15 10 16 10 17 18 19 20 21 22 23 1.4757 1.4597 1.2046 1.2036 1.4284 1.4273 1.018 1.5723 1.5585 1.4977 1.5648 1.524 1.1064 1.5604 1.5249 1.1068 1.5497 1.0944 1.5487 1.098 1.1023 1.1029 1.0986 1.1007 1.1031 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 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 5 12 12 13 1 1 1 6 6 9 5 5 5 7 7 12 6 6 6 8 8 13 1 1 1 7 7 10 5 5 5 10 10 17 8 8 8 9 9 19 5 5 5 21 21 22 2 2 4 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 13 24 24 6 9 11 9 11 11 7 12 14 12 14 14 8 13 15 13 15 15 7 10 16 10 16 16 10 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 4 6 6 4 7 7 98.2769 113.5707 123.0933 123.1527 100.5591 101.3847 109.6704 107.7334 117.8244 117.1411 102.0247 113.8063 111.7491 105.4819 113.5534 109.9269 102.1141 105.8881 113.4461 112.5361 112.4238 110.079 101.6899 101.971 108.031 108.2501 116.604 117.981 102.7622 112.8556 110.4964 112.7143 111.3133 106.779 102.1763 110.5325 113.2277 111.3232 112.7711 106.8781 111.0315 112.4195 112.0695 106.1633 108.0948 106.7453 122.893 129.466 107.6249 123.4438 129.2016 107.3399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 13 13 24 24 12 12 24 24 1 1 1 9 9 9 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 9 9 9 5 5 5 12 12 12 14 14 14 5 5 7 7 14 14 6 6 6 13 13 13 15 15 15 6 6 8 8 15 15 1 1 1 7 7 7 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 8 8 8 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 9 11 7 10 16 2 6 2 6 3 7 3 7 7 12 14 7 12 14 7 12 14 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 23 8 13 15 8 13 15 8 13 15 2 4 2 4 2 4 1 10 16 1 10 16 1 10 16 3 4 3 4 3 4 9 19 20 9 19 20 9 19 20 8 19 20 8 19 20 8 19 20 -56.5132 54.1938 178.6764 56.3205 -55.4431 179.5694 178.2455 -3.089 3.0294 -178.3051 -178.0685 3.2158 -2.8557 178.4286 34.4536 -78.6428 156.1123 -71.2358 175.6679 50.4229 153.5023 40.406 -84.8389 -31.9569 -153.6332 86.8938 73.1513 -48.525 -167.998 -151.2368 87.0869 -32.3861 -48.9666 69.8013 -169.961 -163.0906 -44.3228 75.9149 65.7934 -175.4387 -55.201 -1.0056 -118.9529 120.2154 118.1537 0.2065 -120.6253 -121.4129 120.6399 -0.1918 -68.8211 112.6305 -179.8282 1.6234 57.3881 -121.1603 -33.2887 73.6445 -150.4918 79.8032 -173.2635 -37.3998 -155.2136 -48.2804 87.5833 179.4199 -1.963 68.6667 -112.7163 -57.5894 121.0277 34.4566 -84.1013 156.0232 -72.282 169.1601 49.2846 152.5522 33.9943 -85.8813 -1.1712 116.8245 -123.0514 120.6011 -121.4031 -1.279 -119.4488 -1.453 118.6711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4855 LenP2D= 17406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.09D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00336 0.00687 0.00856 0.01319 0.01741 0.02191 0.02804 0.03180 0.03361 0.03551 0.04026 0.04314 0.04714 0.04837 0.05087 0.05276 0.05340 0.05600 0.05784 0.05862 0.06090 0.06583 0.06755 0.07251 0.07675 0.08175 0.09199 0.09658 0.10692 0.12056 0.13329 0.15853 0.15929 0.16006 0.16123 0.17193 0.20217 0.22201 0.23437 0.25007 0.25198 0.25396 0.26123 0.26387 0.27426 0.28899 0.29889 0.30348 0.31447 0.32922 0.32970 0.33119 0.33357 0.33394 0.33479 0.33694 0.33956 0.34068 0.34272 0.34578 0.38336 0.40438 0.45060 0.93503 1.02835 RFO step: Lambda=-2.10693322D-06. 1 2 3 0.00116071 0.00000184 0.00000000 0.00000244 0.00000177 0.00000177 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 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 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 2.84488 2.81676 2.36721 2.36520 2.66781 2.66411 1.93337 2.98899 2.95626 2.86942 2.95758 2.89711 2.08284 2.95114 2.89853 2.08310 2.93131 2.07454 2.96484 2.08612 2.08385 2.08270 2.08603 2.08563 2.08155 2.08633 1.68311 2.00127 2.13928 2.14260 1.76218 1.77917 1.92380 1.86541 2.06255 2.03134 1.78345 1.99366 1.93744 1.83507 2.00863 1.90380 1.78701 1.84048 2.01043 1.95488 1.95732 1.90912 1.77654 1.79455 1.90859 1.90468 2.00527 2.04297 1.79720 1.95530 1.91208 1.97117 1.94227 1.88528 1.77426 1.91752 1.96496 1.93866 1.97756 1.88946 1.91185 1.94912 1.93180 1.89720 1.89456 1.87805 2.17561 2.23269 1.87489 2.18628 2.22515 1.87176 -0.98002 0.94118 3.10880 0.99448 -0.97784 3.12278 -3.11333 0.02533 0.03802 -3.10651 -3.13880 0.00583 -0.00698 3.13765 0.59460 -1.37705 2.74483 -1.25895 3.05259 0.89128 2.69277 0.72111 -1.44019 -0.55958 -2.68271 1.50858 1.28184 -0.84129 -2.93319 -2.65323 1.50682 -0.58508 -1.04733 1.05538 -3.13578 -3.05965 -0.95693 1.13509 0.96673 3.06945 -1.12172 0.00741 -2.03997 2.13660 2.09415 0.04678 -2.05984 -2.09396 2.14185 0.03523 -1.24826 1.89640 3.09421 -0.04432 0.93101 -2.20753 -0.61624 1.27218 -2.67640 1.34758 -3.04718 -0.71258 -2.78125 -0.89284 1.44177 3.11122 -0.03350 1.18094 -1.96378 -1.00030 2.13817 0.62558 -1.42883 2.74713 -1.25064 2.97814 0.87091 2.71749 0.66308 -1.44414 -0.03304 2.00606 -2.14583 2.07931 -2.16478 -0.03348 -2.07996 -0.04086 2.09044 -0.00013 -0.00008 0.00050 0.00055 0.00006 0.00007 0.00013 0.00015 0.00012 0.00016 -0.00001 0.00019 0.00002 0.00013 0.00004 -0.00003 0.00019 0.00004 0.00003 0.00005 0.00004 0.00000 0.00006 0.00007 0.00003 0.00000 0.00005 0.00006 -0.00005 -0.00001 -0.00002 0.00001 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 0.00003 0.00004 0.00012 -0.00003 -0.00009 0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00007 0.00002 -0.00002 -0.00004 0.00003 -0.00002 0.00002 -0.00008 0.00004 -0.00003 0.00001 0.00006 0.00000 -0.00004 -0.00003 -0.00004 0.00003 0.00004 0.00004 0.00001 0.00008 -0.00009 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00012 0.00000 0.00010 -0.00002 0.00011 -0.00005 0.00013 -0.00004 -0.00003 -0.00007 -0.00005 -0.00002 -0.00007 -0.00005 0.00003 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00011 -0.00003 0.00005 -0.00008 0.00000 0.00003 -0.00009 -0.00002 -0.00004 0.00009 -0.00008 0.00005 -0.00006 0.00007 0.00001 0.00005 -0.00004 0.00007 0.00010 0.00002 0.00001 0.00005 -0.00004 -0.00009 0.00008 -0.00010 0.00006 -0.00008 0.00008 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00007 0.00008 0.00041 0.00011 0.00010 -0.00017 -0.00020 0.00009 0.00019 0.00009 0.00000 0.00003 0.00010 -0.00007 -0.00017 0.00010 -0.00004 -0.00031 0.00006 0.00026 0.00000 0.00006 -0.00002 0.00010 0.00006 0.00003 0.00006 0.00007 -0.00006 0.00005 0.00001 -0.00031 -0.00022 0.00004 0.00024 0.00018 -0.00003 0.00008 0.00000 -0.00011 -0.00011 -0.00005 0.00018 0.00009 -0.00003 0.00010 0.00006 -0.00001 -0.00018 0.00015 0.00009 0.00048 -0.00032 -0.00018 -0.00011 0.00020 -0.00028 0.00011 -0.00010 0.00007 0.00000 -0.00009 -0.00030 0.00002 0.00011 0.00013 0.00011 -0.00022 0.00000 -0.00001 0.00020 0.00002 0.00002 -0.00010 -0.00007 0.00013 -0.00005 -0.00008 0.00010 -0.00019 -0.00009 -0.00024 -0.00030 -0.00004 -0.00021 0.00344 0.00058 0.00295 0.00009 0.00301 -0.00130 0.00349 -0.00081 0.00082 0.00090 0.00075 0.00110 0.00118 0.00104 0.00074 0.00082 0.00067 -0.00009 0.00006 0.00016 -0.00043 -0.00029 -0.00019 0.00003 0.00017 0.00027 -0.00089 -0.00079 -0.00078 -0.00064 -0.00054 -0.00053 -0.00117 -0.00107 -0.00106 -0.00099 -0.00108 -0.00088 -0.00100 -0.00109 -0.00090 -0.00089 -0.00098 -0.00078 -0.00258 0.00041 -0.00260 0.00038 -0.00258 0.00040 0.00091 0.00096 0.00033 0.00094 0.00100 0.00036 0.00074 0.00079 0.00016 -0.00300 0.00143 -0.00311 0.00132 -0.00301 0.00142 -0.00015 -0.00011 -0.00004 -0.00024 -0.00020 -0.00014 0.00045 0.00049 0.00055 0.00011 -0.00024 0.00008 -0.00015 -0.00050 -0.00018 -0.00016 -0.00051 -0.00019 -0.00043 -0.00079 0.00023 0.00030 0.00041 0.00040 0.00012 0.00012 0.00028 0.00034 -0.00038 0.00030 0.00011 0.00051 -0.00007 0.00001 0.00098 0.00001 -0.00007 0.00013 0.00003 0.00001 0.00000 0.00009 0.00009 -0.00011 -0.00001 0.00039 -0.00031 -0.00008 0.00029 0.00044 0.00035 -0.00041 -0.00063 0.00015 -0.00005 0.00011 0.00034 0.00030 -0.00035 -0.00035 -0.00019 0.00028 -0.00036 0.00132 -0.00065 -0.00027 0.00013 0.00011 0.00012 -0.00013 0.00017 -0.00032 -0.00024 0.00046 -0.00066 0.00056 -0.00040 0.00022 -0.00016 0.00072 -0.00065 -0.00002 0.00001 0.00012 0.00026 -0.00044 -0.00012 -0.00013 0.00024 0.00019 0.00020 0.00034 -0.00053 0.00009 0.00029 -0.00038 0.00020 -0.00003 0.00059 0.00002 0.00008 0.00033 -0.00018 -0.00122 0.00036 -0.00068 0.00125 0.00063 0.00070 0.00008 -0.00044 -0.00081 -0.00071 -0.00091 -0.00128 -0.00118 -0.00012 -0.00050 -0.00039 0.00029 -0.00047 -0.00060 0.00064 -0.00012 -0.00024 -0.00053 -0.00129 -0.00142 -0.00236 -0.00263 -0.00275 -0.00260 -0.00287 -0.00299 -0.00144 -0.00171 -0.00183 0.00041 -0.00108 -0.00073 0.00063 -0.00086 -0.00051 0.00021 -0.00128 -0.00093 0.00033 0.00142 0.00016 0.00125 0.00059 0.00168 -0.00034 -0.00020 -0.00064 0.00042 0.00055 0.00012 0.00057 0.00071 0.00027 -0.00043 0.00021 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-0.00014 0.00062 0.00033 0.00028 0.00020 -0.00041 -0.00044 0.00021 -0.00041 -0.00043 -0.00050 -0.00112 -0.00115 -0.00326 -0.00343 -0.00353 -0.00324 -0.00341 -0.00351 -0.00261 -0.00278 -0.00288 -0.00058 -0.00216 -0.00162 -0.00037 -0.00195 -0.00140 -0.00068 -0.00226 -0.00171 -0.00224 0.00183 -0.00244 0.00163 -0.00199 0.00208 0.00057 0.00076 -0.00031 0.00136 0.00155 0.00048 0.00131 0.00150 0.00043 -0.00343 0.00164 -0.00406 0.00101 -0.00385 0.00121 0.00004 -0.00011 -0.00026 -0.00020 -0.00035 -0.00050 0.00068 0.00053 0.00038 -0.00013 0.00025 0.00072 0.00031 0.00069 0.00116 0.00069 0.00107 0.00154 2.84452 2.81638 2.36755 2.36560 2.66805 2.66432 1.93358 2.98931 2.95663 2.86976 2.95723 2.89751 2.08289 2.95148 2.89856 2.08307 2.93198 2.07461 2.96502 2.08624 2.08394 2.08269 2.08614 2.08579 2.08166 2.08628 1.68317 2.00159 2.13901 2.14254 1.76215 1.77940 1.92419 1.86523 2.06210 2.03146 1.78348 1.99377 1.93767 1.83526 2.00823 1.90363 1.78691 1.84073 2.01017 1.95626 1.95666 1.90867 1.77682 1.79474 1.90918 1.90424 2.00526 2.04253 1.79715 1.95549 1.91153 1.97162 1.94195 1.88550 1.77400 1.91794 1.96433 1.93876 1.97770 1.88968 1.91188 1.94868 1.93167 1.89727 1.89483 1.87826 2.17571 2.23296 1.87449 2.18633 2.22536 1.87149 -0.98001 0.94105 3.10914 0.99419 -0.97781 3.12290 -3.11007 0.02469 0.04133 -3.10710 -3.13454 0.00516 -0.00278 3.13692 0.59498 -1.37696 2.74487 -1.25875 3.05249 0.89114 2.69339 0.72144 -1.43991 -0.55937 -2.68313 1.50814 1.28205 -0.84170 -2.93362 -2.65374 1.50570 -0.58622 -1.05059 1.05196 -3.13932 -3.06288 -0.96033 1.13158 0.96412 3.06667 -1.12460 0.00682 -2.04213 2.13498 2.09378 0.04483 -2.06125 -2.09463 2.13960 0.03352 -1.25050 1.89822 3.09176 -0.04270 0.92902 -2.20544 -0.61567 1.27293 -2.67671 1.34894 -3.04564 -0.71210 -2.77994 -0.89134 1.44220 3.10779 -0.03186 1.17689 -1.96277 -1.00415 2.13938 0.62562 -1.42894 2.74686 -1.25084 2.97778 0.87041 2.71817 0.66361 -1.44377 -0.03317 2.00631 -2.14511 2.07962 -2.16409 -0.03232 -2.07927 -0.03979 2.09198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000551 0.000081 0.005675 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.534159e-06 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 5 8 12 13 12 13 24 6 9 11 7 12 14 8 13 15 10 16 10 17 18 19 20 21 22 23 1.5054 1.4906 1.2527 1.2516 1.4117 1.4098 1.0231 1.5817 1.5644 1.5184 1.5651 1.5331 1.1022 1.5617 1.5338 1.1023 1.5512 1.0978 1.5689 1.1039 1.1027 1.1021 1.1039 1.1037 1.1015 1.104 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 5 12 12 13 1 1 1 6 6 9 5 5 5 7 7 12 6 6 6 8 8 13 1 1 1 7 7 10 5 5 5 10 10 17 8 8 8 9 9 19 5 5 5 21 21 22 2 2 4 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 13 24 24 6 9 11 9 11 11 7 12 14 12 14 14 8 13 15 13 15 15 7 10 16 10 16 16 10 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 4 6 6 4 7 7 96.4349 114.6643 122.5715 122.7617 100.9652 101.9391 110.2254 106.8799 118.1755 116.3871 102.1844 114.2284 111.0069 105.1417 115.0861 109.0798 102.3884 105.4519 115.1891 112.0061 112.1462 109.3846 101.7881 102.8199 109.354 109.1302 114.8936 117.0534 102.9717 112.0304 109.554 112.9396 111.2838 108.0184 101.6573 109.8661 112.584 111.0771 113.3056 108.2579 109.5407 111.6761 110.6841 108.7014 108.5505 107.6043 124.6531 127.9236 107.4231 125.2643 127.4914 107.244 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 8 8 8 5 5 5 13 13 24 24 12 12 24 24 1 1 1 9 9 9 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 9 9 9 5 5 5 12 12 12 14 14 14 5 5 7 7 14 14 6 6 6 13 13 13 15 15 15 6 6 8 8 15 15 1 1 1 7 7 7 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 8 8 8 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 9 11 7 10 16 2 6 2 6 3 7 3 7 7 12 14 7 12 14 7 12 14 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 23 8 13 15 8 13 15 8 13 15 2 4 2 4 2 4 1 10 16 1 10 16 1 10 16 3 4 3 4 3 4 9 19 20 9 19 20 9 19 20 8 19 20 8 19 20 8 19 -56.1508 53.9256 178.1208 56.9796 -56.0263 178.9218 -178.3804 1.4514 2.1784 -177.9898 -179.8398 0.3342 -0.3998 179.7742 34.0682 -78.8992 157.267 -72.1322 174.9003 51.0666 154.2842 41.3168 -82.517 -32.0614 -153.7081 86.4352 73.4442 -48.2025 -168.0591 -152.0191 86.3342 -33.5224 -60.0078 60.469 -179.6671 -175.3048 -54.828 65.0359 55.3897 175.8665 -64.2696 0.4243 -116.8817 122.4179 119.9861 2.6801 -118.0203 -119.9748 122.7192 2.0188 -71.5199 108.6555 177.285 -2.5396 53.3427 -126.4819 -35.308 72.8903 -153.3465 77.2109 -174.5908 -40.8276 -159.3541 -51.1557 82.6074 178.2597 -1.9194 67.6629 -112.5161 -57.3128 122.5081 35.843 -81.8659 157.3989 -71.6565 170.6346 49.8994 155.7007 37.9919 -82.7433 -1.8932 114.9386 -122.9468 119.1355 -124.0327 -1.9181 -119.173 -2.3412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,5,4,3,2,1/CRV:7.3,8.3,11.1,12.1/rA:24OO1O1NCCCCCCCC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s5;s8s9;s5;s2s4s6;s3s4s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.882336 0.000000 3.870597 4.594945 0.000000 3.373650 2.315150 2.319305 0.000000 1.475670 3.243268 4.546496 3.484729 0.000000 2.345230 2.471237 3.648051 2.383447 1.572308 0.000000 2.342797 3.643239 2.468597 2.379023 2.438446 1.564832 0.000000 1.459743 4.531220 3.206956 3.455982 2.220056 2.430715 1.560393 0.000000 2.348296 4.629745 5.306828 4.714310 1.558505 2.528606 2.952215 2.410896 0.000000 2.338981 5.338466 4.582356 4.708211 2.427704 2.979105 2.520107 1.549696 1.548690 0.000000 2.430752 3.135999 5.654223 4.163199 1.497690 2.629358 3.804165 3.597893 2.607992 3.776674 0.000000 3.048438 1.204559 3.526426 1.428357 2.594025 1.523956 2.458510 3.447437 3.919485 4.363501 3.036091 0.000000 3.044799 3.524099 1.203581 1.427272 3.469144 2.465868 1.524897 2.565941 4.348022 3.896740 4.555612 2.389089 0.000000 3.310750 2.831104 4.391740 3.137766 2.232785 1.106360 2.248637 3.227768 2.711548 3.356474 3.123299 2.166968 3.251680 0.000000 3.307087 4.385790 2.831387 3.134826 3.226401 2.247686 1.106843 2.231043 3.311260 2.701716 4.644168 3.244291 2.170097 2.447336 0.000000 2.077888 5.281617 3.007692 3.858343 3.209152 3.400513 2.272028 1.094426 3.396168 2.278334 4.463822 4.179623 2.773881 4.248858 2.834477 0.000000 3.304630 4.776198 5.767670 5.062286 2.227955 2.707419 3.304022 3.189100 1.097976 2.217471 3.127642 4.148560 4.763663 2.423219 3.385271 4.219290 0.000000 2.827640 5.328637 6.229089 5.609297 2.201593 3.493787 3.974333 3.171732 1.102283 2.203273 2.724517 4.756552 5.300091 3.692100 4.384037 4.008418 1.766168 0.000000 2.795942 6.242979 5.271817 5.588120 3.168272 3.989342 3.485815 2.194749 2.203874 1.102912 4.317993 5.299704 4.725154 4.422842 3.694683 2.519557 2.966525 2.350528 0.000000 3.304142 5.826561 4.729627 5.074268 3.223335 3.359956 2.715213 2.225150 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0.07358 -0.01948 0.00283 -0.00313 0.01765 0.04040 -0.08976 -0.02242 0.02845 0.00900 0.03781 0.00664 0.00415 -0.00432 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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0.85921 0.97356 0.83476 1.27033 1.08611 1.05710 0.40713 0.19403 0.35923 1.13244 0.85922 0.97495 0.82882 1.18588 1.18157 1.04515 0.32339 0.29276 0.34180 1.15926 0.83099 0.83816 0.71023 1.01125 0.98352 1.10380 0.23257 0.08235 0.43783 1.17452 0.81382 0.74904 0.45951 0.86590 0.86417 0.76811 -0.02309 -0.03015 -0.02540 1.17429 0.81399 0.72478 0.60780 0.87496 0.85170 0.91882 0.08322 0.03145 0.22100 1.17429 0.81401 0.72679 0.59104 0.86767 0.87334 0.90553 0.04210 0.07895 0.14721 1.17448 0.81393 0.74827 0.57157 0.88011 0.82718 0.83330 0.07053 0.10943 0.14371 1.17428 0.81417 0.72657 0.62892 0.90052 0.84795 0.92124 0.17132 0.10826 0.23101 1.17429 0.81419 0.72776 0.61119 0.87560 0.87892 0.91469 0.13744 0.12980 0.18093 1.17414 0.81428 0.72284 0.71934 0.94352 0.88877 0.92293 0.24485 0.15929 0.21459 1.17454 0.81392 0.79700 0.23700 0.86602 0.87698 0.75029 0.15651 0.04253 0.14299 1.17454 0.81395 0.79746 0.22897 0.89591 0.84092 0.75731 0.15028 0.07875 0.14207 0.50993 0.21749 0.50951 0.22500 0.51753 0.20317 0.51719 0.26409 0.51422 0.23567 0.51423 0.23871 0.51617 0.27421 0.50832 0.25564 0.50774 0.23089 0.51063 0.26544 0.48574 0.17187 -2.7337 -0.6554 -2.4054 3.6998 -74.1329 -85.8470 -74.9422 4.0979 2.0176 2.8137 4.1744 -7.5396 3.3652 4.0979 2.0176 2.8137 14.0714 -24.6179 -7.6484 -27.6822 20.7810 3.6565 9.7561 0.0039 3.0745 5.2499 -1268.3838 -1057.7602 -254.2232 72.2828 -5.1712 -1.4608 -9.9511 -3.9186 -13.7912 -428.2340 -259.8814 -189.3183 10.6451 -10.6624 -1.1920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,5,4,3,2,1/CRV:7.3,8.3,11.1,12.1/rA:24OO1O1NCCCCCCCC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s5;s8s9;s5;s2s4s6;s3s4s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.983479 0.000000 3.862654 4.690834 0.000000 3.341250 2.360788 2.364634 0.000000 1.505445 3.296687 4.566107 3.453001 0.000000 2.382021 2.506032 3.689828 2.374759 1.581707 0.000000 2.368906 3.687140 2.501216 2.371116 2.448724 1.565086 0.000000 1.490563 4.609129 3.207589 3.440687 2.234083 2.436608 1.561678 0.000000 2.384967 4.663503 5.332464 4.693039 1.564384 2.527065 2.962311 2.418922 0.000000 2.377817 5.403581 4.601167 4.703401 2.451673 2.992353 2.536287 1.551182 1.568925 0.000000 2.480434 3.201565 5.699697 4.151663 1.518432 2.659978 3.838405 3.642965 2.619992 3.817874 0.000000 3.095039 1.252672 3.566398 1.411746 2.615794 1.533084 2.460351 3.473547 3.932853 4.392570 3.083385 0.000000 3.031641 3.563608 1.251610 1.409786 3.459463 2.466033 1.533836 2.566437 4.351907 3.913372 4.566951 2.375205 0.000000 3.342191 2.815223 4.462199 3.151517 2.228573 1.102194 2.264305 3.232526 2.697007 3.367474 3.122190 2.160992 3.276616 0.000000 3.341557 4.415488 2.834720 3.125752 3.262928 2.265649 1.102327 2.225277 3.357603 2.737021 4.699709 3.240325 2.165675 2.501798 0.000000 2.124035 5.382104 2.965135 3.845536 3.240681 3.408343 2.255508 1.097801 3.414719 2.271640 4.539405 4.214369 2.761006 4.250452 2.778983 0.000000 3.341080 4.763281 5.797233 5.033890 2.227446 2.686261 3.304117 3.192736 1.103926 2.242831 3.124014 4.134346 4.762707 2.386064 3.432575 4.226209 0.000000 2.845767 5.359211 6.241433 5.574776 2.195007 3.489029 3.980920 3.177405 1.102724 2.221156 2.715981 4.766717 5.293886 3.673612 4.428774 4.033858 1.785426 0.000000 2.802144 6.302121 5.268812 5.564582 3.173242 3.992411 3.494364 2.186947 2.218078 1.102118 4.339258 5.318428 4.727761 4.426787 3.725849 2.512689 2.999990 2.365922 0.000000 3.347142 5.878619 4.756700 5.080066 3.253840 3.374253 2.731871 2.222590 2.247328 1.103880 4.671343 4.827691 4.162429 3.490800 2.468431 2.804583 2.436164 2.984406 1.787603 0.000000 2.721585 4.252983 6.359167 5.039328 2.155176 3.585623 4.546223 3.984415 2.839194 3.986162 1.103670 4.104258 5.318966 4.075143 5.408937 4.766463 3.510629 2.508648 4.232089 4.950202 0.000000 2.756717 2.650416 5.525003 3.744591 2.180485 2.913388 4.071178 4.042303 3.569383 4.569125 1.101509 2.761307 4.427786 3.526752 5.040029 4.818345 4.087194 3.759159 5.112884 5.430026 1.791928 0.000000 3.446692 3.267024 6.401131 4.680721 2.169976 2.974142 4.373706 4.403724 2.924547 4.349742 1.104037 3.405860 5.197955 3.049938 5.083159 5.393925 3.047414 3.002332 4.952191 5.046897 1.792285 1.779838 0.000000 4.151779 2.680334 2.690910 1.023094 4.358560 3.356748 3.354704 4.349523 5.674341 5.683256 4.864942 2.143568 2.143655 4.080881 4.054058 4.616023 6.031062 6.513207 6.499446 6.075123 5.731268 4.270458 5.392485 0.000000 1.1623414 0.8957915 0.5896212 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4853 LenP2D= 17351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.13D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.916055519692 -628.999844886495 -0.083789366803 -629.101421670345 -0.101576783850 -628.545521800539 0.555899869806 -629.168353603606 -0.622831803067 -629.209796844191 -0.041443240586 -629.214691131204 -0.004894287013 -629.214870610361 -0.000179479157 -629.214875626288 -0.000005015927 -629.214882820312 -0.000007194024 -629.214882656324 0.000000163988 -629.214883021806 -0.000000365482 -629.214883075401 -0.000000053595 -629.214883077692 -0.000000002291 -629.214883077965 -0.000000000272 -629.214883078008 -0.000000000044 -629.214883077998 0.000000000010 -629.214883078020 -0.000000000022 -629.214883078 18 6.268736671067e+02 -3.183882186159e+03 1.071032557478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07553876e+00 -2.57844721e-01 -9.46352033e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002065641 0.004089974 0.022408810 0.003037545 0.074424722 0.002637713 0.038334737 -0.061496907 0.018820354 -0.020420966 -0.006562443 -0.005547053 -0.001890846 0.000012821 -0.005781225 -0.003195911 -0.004417018 -0.006077925 -0.001238920 -0.001454825 -0.006059432 -0.001248768 -0.003516269 -0.006002837 -0.005233829 0.005231419 -0.001970118 -0.003857084 -0.012489523 -0.000065852 -0.000080487 0.014146867 0.009008344 0.011374862 -0.067379167 -0.001394169 -0.024575580 0.062411943 -0.016532277 0.000764227 0.001232005 0.002701823 0.001247044 -0.000446335 0.003601258 0.001415939 -0.003853944 -0.002247065 0.001261930 0.001906691 -0.003919171 0.000664913 0.001194200 0.002203955 0.000810418 0.000623001 0.001508807 0.002175795 -0.002076922 -0.002955485 -0.003638978 -0.003359557 -0.000414323 0.000454799 -0.001025639 -0.001427898 -0.001665609 0.001501296 -0.004022309 0.003439129 0.001303609 0.001526076 0.074424722 0.017670975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -629.224938781269 -629.225027463173 -0.000088681904 -629.225027193555 0.000000269618 -629.225017525842 0.000009667713 -629.225016928456 0.000000597386 -629.225017769387 -0.000000840931 -629.225017775028 -0.000000005640 -629.225017781782 -0.000000006754 -629.225017782134 -0.000000000352 -629.225017782268 -0.000000000134 -629.225017782269 -0.000000000001 -629.225017782 11 6.263330198912e+02 -3.170026657965e+03 1.064433920503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775138 -18.769126 -18.768814 -14.061564 -10.031437 -10.031029 -9.979021 -9.968878 -9.940539 -9.940468 -9.915869 -9.914861 -9.893946 -0.990584 -0.972261 -0.961477 -0.882255 -0.758937 -0.723455 -0.713876 -0.642453 -0.613477 -0.585574 -0.566372 -0.533323 -0.510447 -0.469400 -0.464544 -0.434908 -0.430297 -0.417315 -0.394993 -0.392139 -0.383221 -0.379103 -0.369106 -0.359977 -0.338592 -0.336346 -0.329030 -0.323303 -0.313313 -0.296161 -0.291150 -0.261692 -0.243945 -0.227416 -0.219724 -0.080005 -0.036472 0.042220 0.054686 0.057706 0.081451 0.094576 0.097138 0.104512 0.105754 0.111179 0.124882 0.132453 0.139363 0.145494 0.149106 0.165020 0.168223 0.177232 0.192136 0.198081 0.207767 0.222802 0.227788 0.241143 0.254724 0.266567 0.269941 0.288282 0.297652 0.300012 0.321239 0.329684 0.334726 0.338166 0.341366 0.348840 0.358281 0.365208 0.386748 0.394846 0.405403 0.428910 0.438002 0.444139 0.455102 0.477086 0.483345 0.495985 0.506450 0.517642 0.532507 0.561702 0.584296 0.643696 0.652675 0.672634 0.734361 0.746898 0.764727 0.776474 0.798354 0.805447 0.815440 0.861138 0.867020 0.886985 0.906117 0.920285 0.932803 0.977079 0.981972 1.012817 1.045555 1.070441 1.074149 1.096953 1.116840 1.125998 1.141813 1.165797 1.194564 1.238709 1.249736 1.289769 1.406711 1.466246 1.503464 1.632202 1.714866 1.778169 22.344673 22.448139 22.499194 22.577426 22.586011 22.615128 22.646741 22.656487 22.672236 31.445423 41.506197 41.546170 41.567004 29.117532 29.116900 29.117046 22.043242 15.956451 15.956631 15.960007 15.958453 15.956096 15.954505 15.957228 15.956839 15.955152 2.369676 2.658343 2.268064 2.235545 1.736304 1.505114 1.479251 1.654473 1.700498 1.463680 1.605870 1.466262 1.509888 1.303317 1.169829 1.253157 1.479782 1.841722 1.337446 1.499418 1.697790 1.746561 1.843528 1.353555 1.489990 1.514948 1.476335 1.345533 1.387735 1.514593 2.045335 2.167284 2.301213 2.325753 2.412633 2.223289 2.061226 1.727405 1.559551 1.625277 1.328168 1.355810 1.341821 1.465147 1.445820 1.684600 1.166164 1.693919 1.560789 1.173948 1.347918 1.455862 1.579550 1.604137 1.673366 1.603392 1.387618 1.563519 1.323525 1.465731 1.868128 1.549731 1.938931 1.578126 1.893909 1.983049 1.553736 1.746697 1.831030 1.993234 2.243719 2.185702 1.733634 2.291159 1.976186 2.066653 1.717260 2.461683 2.086980 2.196182 2.050352 2.548963 2.519911 2.338916 2.033220 2.465818 2.352569 1.925405 2.272431 2.252186 2.150881 2.030638 2.478621 2.092705 2.429203 2.604853 2.542488 2.667864 2.818777 2.727177 2.930198 2.791179 2.887316 2.944967 2.950206 3.065104 3.067234 3.033051 3.082498 2.613173 2.772445 2.647627 2.844965 2.807821 2.929426 2.846627 2.884437 2.821642 2.843950 2.915000 3.753602 2.991115 3.068796 5.142565 5.179097 5.414393 57.414037 57.409504 57.407983 57.410140 57.409007 57.394087 57.387861 57.375209 57.387179 80.075901 105.846805 105.842768 105.839905 6.263330198912D+02 PT1096.600S 2018-01-24T15:54:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.253377 -0.173877 -0.165982 -0.389954 0.383568 -0.302002 -0.220922 -0.172513 -0.524251 -0.444808 -0.804546 0.142211 0.119832 0.272587 0.265486 0.279306 0.218718 0.250113 0.247061 0.209620 0.236045 0.261372 0.223930 0.342381 0.00000 -10.03103 -9.97902 -9.96888 -9.94054 -9.94047 -9.91587 -9.91486 -9.89395 -0.99058 -0.97226 -0.96148 -0.88226 -0.75894 -0.72346 -0.71388 -0.64245 -0.61348 -0.58557 -0.56637 -0.53332 -0.51045 -0.46940 -0.46454 -0.43491 -0.43030 -0.41731 -0.39499 -0.39214 -0.38322 -0.37910 -0.36911 -0.35998 -0.33859 -0.33635 -0.32903 -0.32330 -0.31331 -0.29616 -0.29115 -0.26169 -0.24394 -0.22742 -0.21972 -0.08000 -0.03647 0.04222 0.05469 0.05771 0.08145 0.09458 0.09714 0.10451 0.10575 0.11118 0.12488 0.13245 0.13936 0.14549 0.14911 0.16502 0.16822 0.17723 0.19214 0.19808 0.20777 0.22280 0.22779 0.24114 0.25472 0.26657 0.26994 0.28828 0.29765 0.30001 0.32124 0.32968 0.33473 0.33817 0.34137 0.34884 0.35828 0.36521 0.38675 0.39485 0.40540 0.42891 0.43800 0.44414 0.45510 0.47709 0.48334 0.49599 0.50645 0.51764 0.53251 0.56170 0.58430 0.64370 0.65268 0.67263 0.73436 0.74690 0.76473 0.77647 0.79835 0.80545 0.81544 0.86114 0.86702 0.88699 0.90612 0.92029 0.93280 0.97708 0.98197 1.01282 1.04555 1.07044 1.07415 1.09695 1.11684 1.12600 1.14181 1.16580 1.19456 1.23871 1.24974 1.28977 1.40671 1.46625 1.50346 1.63220 1.71487 1.77817 22.34467 22.44814 22.49919 22.57743 22.58601 22.61513 22.64674 22.65649 22.67224 31.44542 41.50620 41.54617 41.56700 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77514 -18.76913 -18.76881 -14.06156 -10.03144 -10.03103 -9.97902 -9.96888 -9.94054 -9.94047 -9.91587 -9.91486 -9.89395 -0.99058 -0.97226 -0.96148 -0.88226 -0.75894 -0.72346 -0.71388 -0.64245 -0.61348 -0.58557 -0.56637 -0.53332 -0.51045 -0.46940 -0.46454 -0.43491 -0.43030 -0.41731 -0.39499 -0.39214 -0.38322 -0.37910 -0.36911 -0.35998 -0.33859 -0.33635 -0.32903 -0.32330 -0.31331 -0.29616 -0.29115 -0.26169 -0.24394 -0.22742 -0.21972 -0.08000 -0.03647 0.04222 0.05469 0.05771 0.08145 0.09458 0.09714 0.10451 0.10575 0.11118 0.12488 0.13245 0.13936 0.14549 0.14911 0.16502 0.16822 0.17723 0.19214 0.19808 0.20777 0.22280 0.22779 0.24114 0.25472 0.26657 0.26994 0.28828 0.29765 0.30001 0.32124 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1S 2S 23 H 1S 2S 24 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13252 0.85919 0.95361 0.94438 1.31788 0.96655 1.08669 0.46538 0.20780 0.32863 1.13253 0.85914 0.97713 0.85833 1.26688 1.04726 1.05903 0.42126 0.21116 0.37465 1.13254 0.85914 0.97846 0.85241 1.17769 1.14913 1.04571 0.34582 0.30435 0.35663 1.15923 0.83100 0.83978 0.69762 1.02222 0.98602 1.09969 0.23420 0.06124 0.41879 1.17458 0.81381 0.74696 0.48583 0.85780 0.85499 0.75939 -0.00244 -0.02432 -0.01333 1.17430 0.81400 0.72495 0.60615 0.87091 0.84992 0.91855 0.08177 0.04131 0.20827 1.17430 0.81402 0.72745 0.59025 0.86207 0.87508 0.90602 0.04092 0.08349 0.15475 1.17451 0.81392 0.74703 0.58025 0.87873 0.82976 0.81743 0.07088 0.12141 0.12689 1.17431 0.81418 0.72624 0.63182 0.89623 0.84247 0.91749 0.16542 0.11083 0.22530 1.17431 0.81420 0.72728 0.61746 0.87236 0.87217 0.91406 0.13252 0.13060 0.18168 1.17417 0.81429 0.72394 0.72210 0.93850 0.87933 0.92068 0.23721 0.15436 0.20956 1.17459 0.81396 0.79658 0.25782 0.85783 0.86705 0.74087 0.16166 0.03353 0.15358 1.17459 0.81399 0.79732 0.24566 0.88324 0.83279 0.75042 0.14960 0.07202 0.14833 0.51140 0.21629 0.51064 0.22081 0.51600 0.20480 0.51463 0.26817 0.51398 0.24003 0.51395 0.23990 0.51352 0.27726 0.50827 0.26314 0.50794 0.23830 0.50736 0.26918 0.48239 0.16737 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.262624 -0.207364 -0.201861 -0.349797 0.346735 -0.290113 -0.228349 -0.160807 -0.504290 -0.436659 -0.774145 0.142541 0.132044 0.272307 0.268546 0.279198 0.217202 0.245989 0.246154 0.209225 0.228594 0.253767 0.223461 0.350245 0.00000 -1.10308407e+00 -2.60213608e-01 -9.49234744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8038 -0.6614 -2.4127 3.7576 -73.9875 -86.7699 -75.5173 4.1883 2.0615 3.6616 4.7707 -8.0116 3.2409 4.1883 2.0615 3.6616 12.6633 -27.3679 -7.8228 -30.1185 21.4514 4.2866 9.5571 0.1554 4.1429 6.5200 -1271.8133 -1087.7462 -262.7008 73.4059 -5.7876 -2.9981 0.6833 1.0370 -6.9075 -437.3240 -262.2414 -195.5271 14.6576 -7.2720 -0.9893 0 -629.2250178 8.465E-9 1.863E-4 3.546921,-5.9564567,2.4095357,3.113934,1.5326644,2.7222906 C01 [X(C9H11N1O3)] -1.1030841 -0.2602136 -0.9492347 @ -0.000001116 -0.000014682 -0.000256734 0.000168233 0.000484649 -0.000174304 0.000199641 -0.000425238 0.000408494 -0.000154842 -0.000088175 -0.000015118 -0.000006935 -0.000142717 0.000367618 0.000010560 -0.000212007 -0.000091455 -0.000001589 0.000140543 0.000188958 0.000005160 0.000278944 0.000282471 -0.000013358 -0.000032984 -0.000189888 -0.000290935 -0.000164566 -0.000034759 -0.000034974 0.000261910 -0.000037371 -0.000155867 -0.000173429 0.000402430 0.000077157 0.000232518 -0.000854005 0.000039342 -0.000047476 -0.000039343 0.000004943 -0.000022898 0.000046976 -0.000023802 -0.000096272 -0.000059003 -0.000006002 0.000047435 -0.000042648 -0.000001038 0.000023273 0.000084939 -0.000009357 0.000007066 -0.000007563 0.000085232 -0.000039204 -0.000034175 -0.000060084 -0.000033770 0.000026277 0.000042954 -0.000014800 0.000013045 0.000015042 -0.000018788 -0.000037394 0.000111636 0.000050670 0.000052551 170.10119999999995 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,5,4,3,2,1/CRV:7.3,8.3,11.1,12.1/rA:24OO1O1NCCCCCCCC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s5;s8s9;s5;s2s4s6;s3s4s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000244354 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,5,4,3,2,1/CRV:7.3,8.3,11.1,12.1/rA:24OO1O1NCCCCCCCC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s5;s8s9;s5;s2s4s6;s3s4s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1771.inp" -scrdir="/scratch/" chk=000244354-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 000244354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000852 0.000184 0.012725 0.003752 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.079784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.0346550555 152 356 152 48 48 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 24 24 24 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 0 170.10119999999995 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,5,4,3,2,1/CRV:7.3,8.3,11.1,12.1/rA:24OO1O1NCCCCCCCC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s5;s8s9;s5;s2s4s6;s3s4s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.983479 0.000000 3.862654 4.690834 0.000000 3.341251 2.360789 2.364634 0.000000 1.505446 3.296687 4.566107 3.453002 0.000000 2.382021 2.506031 3.689828 2.374759 1.581708 0.000000 2.368906 3.687140 2.501217 2.371115 2.448724 1.565086 0.000000 1.490563 4.609129 3.207589 3.440687 2.234084 2.436608 1.561678 0.000000 2.384968 4.663504 5.332465 4.693039 1.564384 2.527066 2.962311 2.418922 0.000000 2.377816 5.403580 4.601167 4.703400 2.451673 2.992353 2.536287 1.551182 1.568925 0.000000 2.480434 3.201565 5.699698 4.151664 1.518432 2.659979 3.838406 3.642966 2.619992 3.817874 0.000000 3.095039 1.252672 3.566398 1.411747 2.615794 1.533084 2.460351 3.473547 3.932853 4.392569 3.083384 0.000000 3.031641 3.563607 1.251611 1.409786 3.459463 2.466033 1.533837 2.566437 4.351907 3.913372 4.566951 2.375205 0.000000 3.342191 2.815223 4.462200 3.151518 2.228573 1.102194 2.264305 3.232526 2.697007 3.367473 3.122190 2.160993 3.276617 0.000000 3.341557 4.415488 2.834720 3.125752 3.262928 2.265649 1.102326 2.225277 3.357603 2.737020 4.699710 3.240325 2.165675 2.501799 0.000000 2.124035 5.382104 2.965136 3.845536 3.240682 3.408343 2.255508 1.097801 3.414719 2.271639 4.539405 4.214369 2.761006 4.250453 2.778983 0.000000 3.341080 4.763281 5.797234 5.033890 2.227445 2.686261 3.304116 3.192737 1.103926 2.242831 3.124014 4.134346 4.762707 2.386063 3.432575 4.226209 0.000000 2.845766 5.359211 6.241434 5.574777 2.195006 3.489030 3.980920 3.177405 1.102724 2.221156 2.715981 4.766716 5.293886 3.673612 4.428775 4.033858 1.785427 0.000000 2.802144 6.302122 5.268813 5.564582 3.173242 3.992412 3.494365 2.186948 2.218078 1.102119 4.339258 5.318428 4.727762 4.426788 3.725850 2.512690 2.999991 2.365923 0.000000 3.347142 5.878618 4.756700 5.080066 3.253839 3.374253 2.731871 2.222590 2.247327 1.103879 4.671343 4.827690 4.162429 3.490800 2.468431 2.804583 2.436164 2.984406 1.787604 0.000000 2.721586 4.252983 6.359168 5.039329 2.155176 3.585623 4.546224 3.984415 2.839194 3.986162 1.103670 4.104258 5.318966 4.075143 5.408937 4.766463 3.510629 2.508648 4.232089 4.950202 0.000000 2.756718 2.650416 5.525003 3.744592 2.180485 2.913388 4.071178 4.042304 3.569384 4.569125 1.101510 2.761307 4.427786 3.526753 5.040030 4.818345 4.087194 3.759159 5.112884 5.430026 1.791928 0.000000 3.446692 3.267024 6.401132 4.680722 2.169975 2.974142 4.373706 4.403724 2.924547 4.349742 1.104036 3.405859 5.197954 3.049938 5.083159 5.393925 3.047414 3.002332 4.952191 5.046896 1.792285 1.779837 0.000000 4.151779 2.680334 2.690911 1.023093 4.358560 3.356747 3.354704 4.349522 5.674341 5.683256 4.864942 2.143568 2.143655 4.080882 4.054058 4.616023 6.031062 6.513207 6.499446 6.075123 5.731268 4.270458 5.392484 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,10,9,8,7,6,13,12,5,4,3,2,1/CRV:7.3,8.3,11.1,12.1/rA:24OO1O1NCCCCCCCC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s5;s8s9;s5;s2s4s6;s3s4s7;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1623414 0.8957914 0.5896212 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= 5050 NPrTT= 25957 LenC2= 4853 LenP2D= 17351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.13D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.919371125974 -628.992718445021 -0.073347319047 -629.101570687803 -0.108852242782 -628.481965883741 0.619604804062 -629.178705974987 -0.696740091246 -629.217350400178 -0.038644425191 -629.224617185279 -0.007266785102 -629.224952748668 -0.000335563389 -629.224966392400 -0.000013643732 -629.225018673402 -0.000052281001 -629.225018554833 0.000000118569 -629.225018808465 -0.000000253632 -629.225018878794 -0.000000070330 -629.225018888037 -0.000000009243 -629.225018888185 -0.000000000148 -629.225018888261 -0.000000000076 -629.225018888273 -0.000000000012 -629.225018888 17 6.263329884519e+02 -3.170026540853e+03 1.064433878458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 1.91D+02 9.44D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 6.63D+01 1.52D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 2.76D-01 6.14D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 2.78D-04 1.33D-03. 49 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 2.36D-08 1.31D-05. 5 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 2.11D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 7.60D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.976 -4.491 120.176 5.313 -1.613 76.259 168.756 -20.582 239.938 13.144 -12.733 138.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1068.800S 2018-01-24T15:58:54.000+01:00 -18.77514 -18.76913 -18.76881 -14.06156 -10.03144 -10.03103 -9.97902 -9.96888 -9.94054 -9.94047 -9.91587 -9.91486 -9.89395 -0.99058 -0.97226 -0.96148 -0.88226 -0.75894 -0.72345 -0.71388 -0.64245 -0.61348 -0.58557 -0.56637 -0.53332 -0.51045 -0.46940 -0.46454 -0.43491 -0.43030 -0.41731 -0.39499 -0.39214 -0.38322 -0.37910 -0.36911 -0.35998 -0.33859 -0.33635 -0.32903 -0.32330 -0.31331 -0.29616 -0.29115 -0.26169 -0.24395 -0.22741 -0.21972 -0.08000 -0.03647 0.04222 0.05469 0.05771 0.08145 0.09458 0.09714 0.10451 0.10575 0.11118 0.12488 0.13245 0.13936 0.14549 0.14911 0.16502 0.16822 0.17723 0.19213 0.19808 0.20777 0.22280 0.22779 0.24114 0.25472 0.26658 0.26994 0.28828 0.29765 0.30001 0.32125 0.32968 0.33473 0.33816 0.34137 0.34884 0.35828 0.36521 0.38674 0.39484 0.40541 0.42891 0.43800 0.44414 0.45510 0.47708 0.48334 0.49599 0.50645 0.51764 0.53251 0.56170 0.58429 0.64369 0.65268 0.67263 0.73435 0.74690 0.76473 0.77647 0.79835 0.80545 0.81544 0.86114 0.86702 0.88698 0.90612 0.92028 0.93280 0.97708 0.98197 1.01281 1.04555 1.07044 1.07415 1.09695 1.11684 1.12600 1.14181 1.16579 1.19456 1.23871 1.24973 1.28977 1.40672 1.46624 1.50346 1.63220 1.71486 1.77816 22.34467 22.44814 22.49919 22.57743 22.58601 22.61513 22.64674 22.65648 22.67224 31.44542 41.50620 41.54617 41.56700 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.262621 -0.207361 -0.201863 -0.349796 0.346706 -0.290185 -0.228362 -0.160803 -0.504220 -0.436675 -0.774132 0.142566 0.132069 0.272323 0.268554 0.279196 0.217194 0.245967 0.246161 0.209226 0.228592 0.253763 0.223458 0.350242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.262621 -0.207361 -0.201863 0.000447 0.346706 -0.017861 0.040192 0.118393 -0.041059 0.018712 -0.068319 0.142566 0.132069 0.00000 -1.11379404e+00 -2.88106610e-01 -9.28418382e-01 1.09976393e+02 -4.49115463e+00 1.20176366e+02 5.31331926e+00 -1.61329006e+00 7.62593369e+01 -14.0997 -10.4340 -5.9665 -0.0009 -0.0002 0.0003 55.0480 144.4732 157.3729 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 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