Gaussian 09 GINC-KIMIK2081 CBGUSER 000253214 EM64L-G09RevD.01 15-Feb-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,6,7,8,9,11,4,5,10,3,2,1/E:(2,3)(4,5)(7,8)/CRV:6.3,11.1/rA:27OO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s2s3;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1797.inp" -scrdir="/scratch/" chk=000253214.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253214 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 10 24 11 4 5 11 6 8 13 7 9 14 7 15 16 17 18 10 19 20 10 21 22 23 12 25 26 27 1.4331 0.9756 1.2208 1.5 1.4944 1.4016 1.5517 1.5431 1.113 1.5543 1.5442 1.1098 1.5475 1.1003 1.1031 1.1027 1.1003 1.5412 1.1051 1.1087 1.5456 1.1055 1.1052 1.1146 1.5031 1.096 1.0982 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 15 5 5 5 6 6 17 4 4 4 10 10 19 5 5 5 10 10 21 1 1 1 8 8 9 2 2 3 11 11 11 25 25 26 1 3 3 3 4 4 4 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 12 12 12 12 12 12 24 5 11 11 6 8 13 8 13 13 7 9 14 9 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 8 9 23 9 23 23 3 12 12 25 26 27 26 27 27 111.7885 104.4741 122.3836 127.2642 101.6764 108.0481 110.4593 111.8045 113.276 111.0822 101.7691 108.1106 111.5541 111.5229 112.2617 111.1988 105.2775 111.7696 110.4263 111.9327 110.8303 106.6785 105.3285 110.494 111.7418 110.7574 111.8561 106.7351 111.9044 110.5805 109.0343 109.7104 110.335 105.0552 111.7837 110.0224 110.6012 109.664 109.3237 105.2371 109.7827 109.0127 101.605 114.1777 110.9281 110.5846 119.7462 123.2543 116.8676 112.4969 112.0474 109.6531 108.1735 107.2682 106.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 5 5 5 11 11 11 4 4 4 11 11 11 4 4 5 5 3 3 3 8 8 8 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 7 7 7 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 3 3 3 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 9 23 6 8 13 6 8 13 7 9 14 7 9 14 2 12 2 12 7 15 16 7 15 16 7 15 16 10 19 20 10 19 20 10 19 20 6 17 18 6 17 18 6 17 18 10 21 22 10 21 22 10 21 22 5 17 18 5 17 18 5 17 18 1 9 23 1 9 23 1 9 23 1 8 23 1 8 23 1 8 23 25 26 27 25 26 27 57.3639 -68.3902 174.8404 45.0642 -72.7275 165.5802 -160.2182 81.9901 -39.7022 -44.7848 72.759 -164.6767 162.1629 -80.2933 42.2709 12.2486 -171.7888 160.9431 -23.0943 -26.9104 -148.6471 92.765 88.1401 -33.5966 -152.1844 -145.4295 92.8338 -25.7541 56.4822 179.1159 -65.857 -54.5946 68.0391 -176.9338 177.789 -59.5772 55.4498 26.366 -93.2882 148.0263 -88.6894 151.6564 32.9709 145.7578 26.1036 -92.5819 -56.5242 65.571 -178.5919 54.5556 176.6507 -67.5122 -179.3053 -57.2101 58.627 0.4047 119.8842 -121.1814 122.0355 -118.485 0.4494 -119.0024 0.4771 119.4115 -163.0196 -40.2693 85.4848 73.8529 -163.3968 -37.6428 -41.4261 81.3242 -152.9217 163.3698 40.2014 -85.7329 41.0692 -82.0992 151.9665 -73.8322 162.9994 37.0651 -117.9363 119.9267 1.3435 66.2558 -55.8812 -174.4644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5101 LenP2D= 18038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.35D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00153 0.00350 0.00452 0.00907 0.01264 0.01645 0.01972 0.02371 0.03036 0.03429 0.03460 0.03933 0.04102 0.04239 0.04417 0.04726 0.04923 0.05095 0.05290 0.05352 0.05582 0.06151 0.06720 0.06951 0.07099 0.07112 0.07185 0.07364 0.07967 0.08233 0.08721 0.08859 0.09092 0.09550 0.09866 0.14857 0.14973 0.15592 0.16005 0.16269 0.16604 0.17262 0.18199 0.23602 0.24382 0.25197 0.25401 0.25941 0.26485 0.27282 0.27861 0.28903 0.29891 0.30504 0.31266 0.32246 0.32391 0.32665 0.32828 0.32926 0.33129 0.33154 0.33344 0.33400 0.33468 0.33547 0.33757 0.33785 0.34062 0.34247 0.40587 0.45016 0.53194 0.83832 RFO step: Lambda=-6.74178767D-08. 1 2 3 0.00145867 0.00000380 0.00000000 0.00000366 0.00000009 0.00000009 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 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 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 2.78694 1.87463 2.40552 2.80651 2.80408 2.61510 2.94743 2.94093 2.07971 2.95132 2.94429 2.08200 2.97004 2.08667 2.08445 2.08491 2.08713 2.92787 2.08916 2.09551 2.93390 2.09664 2.08946 2.08653 2.89142 2.09005 2.08876 2.07836 1.89300 1.83824 2.15928 2.26588 1.77524 1.87829 1.91146 1.96425 1.99021 1.93427 1.77682 1.88022 1.94553 1.95794 1.96431 1.93222 1.82770 1.94669 1.91940 1.96242 1.92819 1.87981 1.82489 1.92016 1.94431 1.92883 1.96691 1.87909 1.93569 1.93452 1.88560 1.91026 1.92084 1.87589 1.93566 1.89665 1.93598 1.90929 1.90957 1.87553 1.95211 1.94555 1.78609 1.95811 1.90901 1.90460 2.12034 2.13017 2.03255 1.94813 1.94909 1.88284 1.88325 1.89813 1.90148 1.02180 -1.18624 3.06340 0.79838 -1.26926 2.90988 -2.53733 1.67822 -0.42583 -0.79663 1.26544 -2.89464 2.55543 -1.66569 0.45742 0.07277 -3.08603 2.96969 -0.18911 -0.46759 -2.59456 1.60424 1.53748 -0.58949 -2.67388 -2.52320 1.63301 -0.45137 1.03359 -3.12396 -1.07294 -0.90812 1.21752 -3.01465 3.12320 -1.03434 1.01667 0.46280 -1.60859 2.59213 -1.54272 2.66908 0.58661 2.54757 0.47618 -1.60629 -1.02557 1.07376 3.13186 0.91593 3.01527 -1.20982 3.12625 -1.05760 1.00050 0.00328 2.06878 -2.11115 2.11992 -2.09777 0.00548 -2.06259 0.00290 2.10616 -2.99849 -0.79730 1.31868 1.14492 -2.93707 -0.82109 -0.91296 1.28823 -2.87897 2.99769 0.79294 -1.32557 0.90590 -1.29886 2.86582 -1.14436 2.93407 0.81556 -2.04617 2.12716 0.03815 1.11273 -0.99712 -3.08613 0.00003 -0.00004 0.00002 -0.00001 0.00003 -0.00006 -0.00004 0.00007 0.00000 -0.00005 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00006 0.00002 0.00006 0.00007 -0.00011 -0.00016 0.00010 0.00002 -0.00014 0.00010 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00009 -0.00001 -0.00001 -0.00007 0.00000 -0.00002 0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00011 0.00003 0.00003 -0.00037 0.00000 -0.00013 0.00011 0.00006 0.00000 -0.00005 -0.00005 -0.00007 -0.00001 0.00009 -0.00007 0.00009 0.00004 -0.00001 -0.00005 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00006 -0.00017 0.00001 0.00014 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-0.00010 0.00018 -0.00003 -0.00005 0.00002 -0.00013 0.00010 0.00053 -0.00031 -0.00002 -0.00011 0.00016 -0.00026 0.00014 -0.00008 0.00004 -0.00014 -0.00025 0.00000 -0.00065 -0.00076 -0.00051 0.00007 0.00020 0.00014 0.00057 0.00070 0.00064 0.00079 0.00034 0.00018 -0.00027 0.00010 0.00011 0.00013 -0.00005 -0.00004 -0.00002 0.00004 0.00005 0.00007 0.00009 0.00011 -0.00003 0.00006 0.00008 -0.00006 -0.00012 -0.00010 -0.00024 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00003 0.00020 0.00021 0.00016 0.00027 0.00028 0.00023 0.00029 0.00030 0.00025 -0.00010 -0.00006 -0.00017 -0.00008 -0.00003 -0.00014 -0.00024 -0.00019 -0.00030 -0.00004 0.00007 0.00010 -0.00004 0.00007 0.00010 -0.00012 -0.00001 0.00002 -0.00012 -0.00024 -0.00028 0.00005 -0.00006 -0.00011 0.00000 -0.00011 -0.00016 -0.00577 -0.00579 -0.00527 -0.00532 -0.00533 -0.00481 2.78701 1.87457 2.40557 2.80647 2.80420 2.61496 2.94729 2.94119 2.07970 2.95113 2.94450 2.08198 2.97000 2.08667 2.08446 2.08492 2.08713 2.92771 2.08915 2.09552 2.93376 2.09664 2.08945 2.08655 2.89140 2.09002 2.08882 2.07837 1.89300 1.83819 2.15940 2.26571 1.77530 1.87807 1.91144 1.96440 1.99030 1.93418 1.77685 1.88017 1.94547 1.95806 1.96425 1.93223 1.82773 1.94671 1.91952 1.96239 1.92815 1.87972 1.82490 1.92020 1.94438 1.92882 1.96688 1.87902 1.93569 1.93451 1.88543 1.91028 1.92102 1.87586 1.93562 1.89646 1.93611 1.90942 1.90955 1.87552 1.95210 1.94552 1.78599 1.95830 1.90898 1.90455 2.12036 2.13004 2.03265 1.94867 1.94878 1.88282 1.88314 1.89830 1.90121 1.02193 -1.18633 3.06344 0.79824 -1.26951 2.90987 -2.53797 1.67746 -0.42634 -0.79656 1.26563 -2.89450 2.55600 -1.66499 0.45806 0.07356 -3.08569 2.96987 -0.18938 -0.46749 -2.59445 1.60437 1.53743 -0.58953 -2.67390 -2.52316 1.63306 -0.45131 1.03368 -3.12385 -1.07298 -0.90805 1.21761 -3.01471 3.12309 -1.03444 1.01643 0.46284 -1.60856 2.59217 -1.54269 2.66909 0.58664 2.54754 0.47614 -1.60632 -1.02538 1.07397 3.13202 0.91620 3.01555 -1.20958 3.12654 -1.05730 1.00076 0.00318 2.06872 -2.11132 2.11984 -2.09780 0.00534 -2.06283 0.00271 2.10585 -2.99853 -0.79723 1.31878 1.14488 -2.93701 -0.82099 -0.91308 1.28822 -2.87895 2.99757 0.79271 -1.32585 0.90595 -1.29892 2.86571 -1.14436 2.93396 0.81540 -2.05194 2.12137 0.03289 1.10742 -1.00246 -3.09094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.009728 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.368654e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 10 24 11 4 5 11 6 8 13 7 9 14 7 15 16 17 18 10 19 20 10 21 22 23 12 25 26 27 1.4748 0.992 1.2729 1.4851 1.4839 1.3839 1.5597 1.5563 1.1005 1.5618 1.5581 1.1017 1.5717 1.1042 1.103 1.1033 1.1045 1.5494 1.1055 1.1089 1.5526 1.1095 1.1057 1.1041 1.5301 1.106 1.1053 1.0998 -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 = 0.0001|-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 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 10 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 15 5 5 5 6 6 17 4 4 4 10 10 19 5 5 5 10 10 21 1 1 1 8 8 9 2 2 3 11 11 11 25 25 26 1 3 3 3 4 4 4 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 12 12 12 12 12 12 24 5 11 11 6 8 13 8 13 13 7 9 14 9 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 8 9 23 9 23 23 3 12 12 25 26 27 26 27 27 108.4607 105.3235 123.7175 129.8256 101.7138 107.6183 109.5185 112.5434 114.0304 110.8256 101.8042 107.7286 111.4705 112.1819 112.5467 110.7078 104.7194 111.5369 109.9738 112.4385 110.4769 107.7051 104.5583 110.0169 111.401 110.514 112.6957 107.6639 110.9068 110.8397 108.0366 109.4498 110.0562 107.4806 110.9049 108.6698 110.9236 109.3942 109.4105 107.4597 111.8477 111.4716 102.3355 112.1916 109.378 109.1255 121.4863 122.0495 116.4566 111.6198 111.6746 107.8789 107.9024 108.755 108.9466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 24 24 24 5 5 5 11 11 11 4 4 4 11 11 11 4 4 5 5 3 3 3 8 8 8 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 7 7 7 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 3 3 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 8 9 23 6 8 13 6 8 13 7 9 14 7 9 14 2 12 2 12 7 15 16 7 15 16 7 15 16 10 19 20 10 19 20 10 19 20 6 17 18 6 17 18 6 17 18 10 21 22 10 21 22 10 21 22 5 17 18 5 17 18 5 17 18 1 9 23 1 9 23 1 9 23 1 8 23 1 8 23 1 8 23 25 26 27 25 26 58.5448 -67.9667 175.5197 45.7436 -72.7233 166.7236 -145.3781 96.1549 -24.3982 -45.6435 72.5042 -165.8508 146.4153 -95.4369 26.2081 4.1694 -176.8165 170.1508 -10.8352 -26.7909 -148.6574 91.916 88.0912 -33.7753 -153.2019 -144.5687 93.5648 -25.8618 59.2202 -178.9896 -61.4751 -52.0313 69.7589 -172.7266 178.9463 -59.2636 58.2509 26.5167 -92.1654 148.518 -88.3912 152.9267 33.6102 145.9652 27.2831 -92.0334 -58.761 61.5219 179.4424 52.4792 172.7621 -69.3174 179.1211 -60.596 57.3246 0.1881 118.5323 -120.9601 121.4622 -120.1936 0.314 -118.178 0.1662 120.6738 -171.801 -45.6819 75.5548 65.599 -168.282 -47.0453 -52.3088 73.8103 -164.9531 171.7552 45.4323 -75.9494 51.904 -74.419 164.1993 -65.567 168.1101 46.7284 -117.237 121.8771 2.1859 63.755 -57.1309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,6,7,8,9,11,4,5,10,3,2,1/E:(2,3)(4,5)(7,8)/CRV:6.3,11.1/rA:27OO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s2s3;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.106847 0.000000 4.085373 2.269949 0.000000 3.785661 2.829076 1.499965 0.000000 3.781594 3.660845 1.494444 2.367235 0.000000 4.399794 4.205025 2.366368 1.551682 2.466185 0.000000 4.392193 4.608078 2.365722 2.463292 1.554266 1.547479 0.000000 2.433970 3.426960 2.462769 1.543097 2.918144 2.562737 3.249046 0.000000 2.426103 4.202585 2.460234 2.918820 1.544229 3.254728 2.561540 2.591480 0.000000 1.433082 4.380606 2.915000 2.555583 2.558358 2.998863 2.994872 1.541230 1.545648 0.000000 4.687918 1.220776 1.401599 2.542901 2.595068 3.697641 3.723860 3.242758 3.288836 3.823791 0.000000 5.398467 2.400416 2.475474 3.883725 3.032053 4.798620 4.382213 4.477889 3.689511 4.669042 1.503095 0.000000 4.608753 2.579866 2.157717 1.112996 3.350084 2.238610 3.397594 2.203513 3.973771 3.526121 2.749008 4.219508 0.000000 4.604236 4.057113 2.164179 3.354323 1.109809 3.391016 2.225840 3.977370 2.203578 3.527982 2.858798 2.733072 4.225304 0.000000 4.270501 5.029029 3.299701 2.210138 3.244290 1.100280 2.208450 2.659623 3.639981 2.988505 4.614172 5.758262 2.819683 4.231176 0.000000 5.477824 4.473605 2.896793 2.195267 3.214613 1.103071 2.196693 3.469893 4.252345 4.086704 4.079787 5.176486 2.420268 3.952088 1.767496 0.000000 5.469492 5.042880 2.901942 3.217251 2.198105 2.195462 1.102663 4.250078 3.467942 4.083027 4.122638 4.594549 3.965174 2.406163 2.937285 2.330543 0.000000 4.250418 5.539585 3.295411 3.234836 2.212118 2.207530 1.100328 3.624240 2.652828 2.974499 4.642590 5.221988 4.234158 2.805244 2.368092 2.942685 1.767856 0.000000 2.806351 4.240467 3.434690 2.191194 3.871176 2.884578 3.866333 1.105115 3.517025 2.178430 4.233912 5.542361 2.549233 4.965607 2.589924 3.691137 4.859080 4.099837 0.000000 2.571459 2.945508 2.742920 2.173975 3.462162 3.513529 4.131991 1.108665 3.029529 2.189089 3.021760 4.235297 2.501097 4.391918 3.729228 4.315795 5.077394 4.592073 1.756960 0.000000 2.545316 3.971899 2.752316 3.467410 2.185352 4.139829 3.518914 3.025739 1.105493 2.181998 3.095247 3.230714 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13227 0.85952 0.94194 0.89500 1.15737 0.95878 1.35151 0.40151 0.19085 0.54341 1.13242 0.85928 0.96748 0.84337 1.19717 1.09648 1.12313 0.39935 0.36881 0.25757 1.15931 0.83095 0.82665 0.71621 1.00982 1.11172 0.92896 0.15575 0.32367 0.07882 1.17439 0.81409 0.73279 0.58132 0.84328 0.87289 0.86044 0.07777 0.01894 0.11868 1.17439 0.81408 0.73180 0.58738 0.85305 0.87627 0.85010 0.07295 0.03270 0.10240 1.17428 0.81420 0.72431 0.63247 0.92282 0.88496 0.86023 0.18946 0.15343 0.10720 1.17428 0.81419 0.72454 0.63243 0.92009 0.88442 0.86173 0.18912 0.15660 0.11109 1.17428 0.81415 0.72645 0.62106 0.88859 0.89763 0.88634 0.12768 0.20837 0.15604 1.17430 0.81413 0.72781 0.61076 0.88509 0.89168 0.89103 0.12486 0.19904 0.16504 1.17443 0.81413 0.74299 0.52407 0.89561 0.76412 0.88863 0.17016 0.05704 0.03685 1.17449 0.81420 0.79397 0.22064 0.82635 0.77767 0.90975 0.10333 0.13491 0.04157 1.17416 0.81427 0.72636 0.71333 0.92287 0.93335 0.89849 0.21903 0.22626 0.17580 0.51008 0.22223 0.51721 0.24966 0.51621 0.27488 0.51616 0.24290 0.51660 0.24601 0.51632 0.27207 0.51324 0.25477 0.51074 0.26081 0.51422 0.28089 0.51332 0.25601 0.51751 0.24548 0.49528 0.18013 0.51098 0.25691 0.50828 0.25100 0.50494 0.23129 0.5844 1.9375 -2.5425 3.2496 -85.0524 -69.7927 -71.7475 2.3220 8.4550 2.8097 -9.5215 5.7381 3.7834 2.3220 8.4550 2.8097 -23.1516 -13.6823 6.2305 -1.4748 26.7949 -14.0151 4.9843 4.3342 -0.0666 -9.2898 -1334.0064 -663.4861 -533.7812 38.9318 33.2283 -46.3086 -6.5701 -13.8922 -6.7300 -359.7412 -307.7741 -211.9870 9.9275 4.2912 -17.2539 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 0 154.10179999999997 AuxInfo=1/0/N:12,6,7,8,9,11,4,5,10,3,2,1/E:(2,3)(4,5)(7,8)/CRV:6.3,11.1/rA:27OO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s2s3;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.628389 0.000000 4.215442 2.318526 0.000000 3.868863 2.878242 1.485142 0.000000 3.869041 3.729475 1.483855 2.360557 0.000000 4.415567 4.179047 2.361974 1.559713 2.478565 0.000000 4.414149 4.608302 2.364127 2.479632 1.561769 1.571675 0.000000 2.505230 3.646140 2.454949 1.556275 2.915809 2.591505 3.280662 0.000000 2.502326 4.412496 2.457101 2.915827 1.558051 3.278681 2.589216 2.574502 0.000000 1.474784 4.661407 2.923772 2.558009 2.562069 2.988822 2.989829 1.549363 1.552553 0.000000 5.085176 1.272948 1.383853 2.530295 2.597525 3.627046 3.661662 3.363528 3.423818 4.004885 0.000000 5.836271 2.455324 2.478477 3.890151 3.033832 4.742927 4.310012 4.602928 3.842365 4.866224 1.530071 0.000000 4.690762 2.517753 2.123441 1.100535 3.324688 2.245415 3.406705 2.202500 3.949106 3.518832 2.663820 4.167739 0.000000 4.690779 4.071118 2.147662 3.338779 1.101750 3.402344 2.229914 3.959754 2.203486 3.523167 2.813765 2.666715 4.188995 0.000000 4.226969 5.046677 3.295230 2.217317 3.260186 1.104220 2.239262 2.688689 3.665143 2.966398 4.581980 5.740606 2.831501 4.247396 0.000000 5.498621 4.327687 2.880801 2.196536 3.217315 1.103042 2.213551 3.495384 4.270164 4.076555 3.921177 5.032216 2.428236 3.956043 1.782368 0.000000 5.497352 4.937766 2.886003 3.221292 2.199086 2.214211 1.103289 4.273437 3.494087 4.078234 3.971771 4.416462 3.962174 2.411120 2.972132 2.344186 0.000000 4.221038 5.589819 3.295436 3.259934 2.217606 2.242656 1.104461 3.665838 2.680617 2.964748 4.621536 5.185824 4.255698 2.804627 2.419294 2.976965 1.782294 0.000000 2.804310 4.415719 3.428011 2.206437 3.884446 2.933046 3.924440 1.105536 3.515308 2.182532 4.325162 5.649926 2.553191 4.964926 2.647477 3.740203 4.912642 4.178181 0.000000 2.712580 3.221752 2.684833 2.172629 3.393060 3.526785 4.118810 1.108898 2.940596 2.192850 3.148840 4.346890 2.505311 4.294674 3.759909 4.328594 5.050002 4.590454 1.785598 0.000000 2.694818 4.167833 2.698008 3.399360 2.182941 4.122369 3.532218 2.937297 1.109495 2.187556 3.233223 3.437023 4.282815 2.531031 4.592616 5.053735 4.337864 3.755840 3.950680 2.877144 0.000000 2.799630 5.466186 3.430234 3.882282 2.209194 3.919157 2.927058 3.514205 1.105695 2.184945 4.404503 4.598265 4.955569 2.542987 4.172176 4.906425 3.734606 2.633464 4.323606 3.955885 1.785968 0.000000 2.022343 5.440468 3.503810 2.923900 2.927731 2.782621 2.782743 2.180570 2.180103 1.104142 4.756110 5.634925 3.902967 3.897058 2.437751 3.867722 3.867625 2.436327 2.430586 3.088226 3.081457 2.427110 0.000000 0.992012 5.310980 4.245110 4.060104 4.102437 4.899927 4.922508 2.671473 2.740304 2.021289 4.864371 5.550283 4.768666 4.839474 4.863719 5.943414 5.972046 4.894472 3.096898 2.456328 2.524127 3.197075 2.858746 0.000000 5.359273 3.172517 2.826476 4.228559 2.992719 5.088919 4.469885 4.610952 3.401213 4.583820 2.193488 1.106007 4.695906 2.544787 5.989062 5.575214 4.720638 5.169595 5.705678 4.297389 2.775411 4.035925 5.420433 5.010209 0.000000 6.387650 3.197137 2.781350 4.223262 3.031467 4.734305 4.084838 5.145978 4.134133 5.284505 2.193655 1.105327 4.563988 2.391070 5.786871 4.892835 3.927051 4.965119 6.177404 5.094997 3.947464 4.732351 5.890860 6.240354 1.787898 0.000000 6.667701 2.543742 3.375155 4.666679 4.111899 5.640484 5.348732 5.365395 4.851146 5.785294 2.141025 1.099823 4.735864 3.758398 6.645357 5.833331 5.411053 6.260126 6.367516 4.949166 4.328658 5.633593 6.612506 6.270165 1.793061 1.794652 0.000000 1.3173995 0.7351232 0.6835279 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5082 LenP2D= 17932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.29D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.142782884813 -556.125857933170 0.016924951643 -556.335531083395 -0.209673150224 -556.299959928959 0.035571154435 -556.421075292288 -0.121115363329 -556.437022352256 -0.015947059968 -556.437361320187 -0.000338967930 -556.437401107777 -0.000039787590 -556.437408083650 -0.000006975873 -556.437287826169 0.000120257481 -556.437288083522 -0.000000257354 -556.437288071115 0.000000012408 -556.437288207231 -0.000000136117 -556.437288239500 -0.000000032269 -556.437288239915 -0.000000000414 -556.437288239982 -0.000000000067 -556.437288239980 0.000000000002 -556.437288240 17 5.540965466680e+02 -2.856561736961e+03 9.668507696410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29939582e-01 7.62278551e-01 -1.00028455e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029865664 -0.013844400 -0.002331926 -0.024568894 -0.030973668 0.061840614 0.005339116 -0.000213516 -0.005426645 -0.009362966 0.001573487 0.004252948 -0.006622394 0.002438860 -0.001928483 -0.001729058 0.003700314 0.008182604 -0.000937574 0.004709750 -0.008177792 -0.002296361 0.000459421 0.006850304 -0.000326789 0.004545591 -0.005631437 0.000697447 0.006332005 -0.000284546 0.027921140 0.034456914 -0.039760290 -0.011338085 -0.004844306 -0.010146961 0.003030119 -0.001112849 -0.007355087 0.001880347 -0.000763729 0.004066742 0.002431447 -0.001311076 0.001787902 -0.001206782 -0.000407606 -0.000077917 -0.001389942 -0.000237437 -0.000201703 0.002291324 -0.000923923 -0.002455337 0.001479882 0.001437039 -0.000296859 -0.002232391 0.000162604 -0.003075617 -0.002822508 -0.002036201 0.002470795 0.001262864 0.001071195 0.000035717 -0.008471502 0.000294547 0.000214461 -0.010491369 -0.007734332 0.001163487 0.004810026 -0.001603688 -0.004455280 0.000958932 0.004722229 -0.002284092 0.001828308 0.000102773 0.003024398 0.061840614 0.011810821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -556.446247142986 -556.446277266999 -0.000030124013 -556.446187014041 0.000090252958 -556.446187269903 -0.000000255862 -556.446187179650 0.000000090254 -556.446187516740 -0.000000337090 -556.446187539861 -0.000000023121 -556.446187540553 -0.000000000692 -556.446187540628 -0.000000000075 -556.446187540639 -0.000000000012 -556.446187541 10 5.537162187571e+02 -2.839674118603e+03 9.585923944397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.760893 -18.721070 -14.023271 -9.993630 -9.956923 -9.953678 -9.941592 -9.910569 -9.907811 -9.907121 -9.901716 -9.899517 -0.936738 -0.928263 -0.869135 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-0.27194 -0.13490 0.02537 -0.46741 0.36242 -0.01382 0.27043 0.10860 0.20771 0.99958 -0.74845 -0.54436 -0.23696 0.41428 -0.15028 0.05898 0.47728 0.33974 -0.91251 0.13811 -0.26103 0.75051 1.07878 -1.62175 1.29439 -0.19496 -0.36087 -0.16038 -0.30273 0.11302 0.09181 1.10911 -0.45893 0.27174 0.23880 0.10430 -0.06597 0.00041 -0.03660 -0.00281 0.00975 0.05043 -0.03330 -0.11519 -0.01717 -0.01052 0.03038 0.00512 0.00213 -0.01208 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 25 H 1S 2S 26 H 1S 2S 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85942 0.94811 0.91402 1.12473 0.95515 1.35063 0.40623 0.19918 0.54781 1.13252 0.85921 0.97038 0.86765 1.21139 1.06695 1.09807 0.41274 0.39087 0.28109 1.15924 0.83102 0.82350 0.69140 1.00049 1.13250 0.94145 0.11572 0.35828 0.06965 1.17438 0.81408 0.73337 0.58547 0.85094 0.86688 0.86354 0.07754 0.02848 0.11203 1.17439 0.81408 0.73277 0.58909 0.85596 0.87194 0.85094 0.07370 0.04288 0.09445 1.17431 0.81422 0.72382 0.64268 0.92352 0.87984 0.85100 0.19433 0.15019 0.10916 1.17431 0.81421 0.72407 0.64159 0.92055 0.87750 0.85435 0.19528 0.15005 0.11452 1.17430 0.81417 0.72622 0.62573 0.88486 0.89157 0.88684 0.12388 0.19730 0.15072 1.17432 0.81415 0.72692 0.61781 0.88085 0.88624 0.89143 0.11817 0.19022 0.15956 1.17446 0.81411 0.74068 0.53810 0.85360 0.79639 0.88365 0.13479 0.10184 0.03853 1.17456 0.81427 0.79198 0.24266 0.82519 0.75806 0.89610 0.10944 0.15178 0.03928 1.17420 0.81429 0.72581 0.71861 0.92301 0.92490 0.88649 0.23045 0.21393 0.17302 0.51307 0.20641 0.51979 0.24104 0.51427 0.27387 0.51566 0.24488 0.51603 0.24910 0.51421 0.27105 0.51240 0.25530 0.51071 0.27068 0.51197 0.28721 0.51237 0.25735 0.52151 0.24342 0.48975 0.18723 0.50707 0.26481 0.50668 0.26120 0.50562 0.22773 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.437662 -0.290859 -0.123261 -0.106715 -0.100185 -0.463055 -0.466426 -0.475591 -0.459674 -0.076156 0.196681 -0.784718 0.280518 0.239176 0.211856 0.239465 0.234865 0.214740 0.232293 0.218617 0.200823 0.230277 0.235076 0.323024 0.228121 0.232124 0.266645 0.00000 3.43883977e-01 7.02224159e-01 -1.09288734e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8741 1.7849 -2.7778 3.4156 -89.0636 -68.2936 -72.1734 0.7576 9.3035 2.4820 -12.5534 8.2166 4.3368 0.7576 9.3035 2.4820 -26.8516 -17.9471 4.4804 2.8300 25.5387 -18.0702 6.6901 3.9009 0.1248 -8.3008 -1566.4502 -601.7277 -537.5123 61.8604 50.3047 -38.6257 -3.6355 -7.9910 -3.7172 -355.9357 -340.7441 -201.7001 11.6350 2.5771 -8.6842 0 -556.4461875 5.485E-9 4.069E-5 -9.3331758,6.108846,3.2243298,0.5632871,6.9169529,1.845292 C01 [X(C9H15N1O2)] 0.343884 0.7022242 -1.0928873 @ 0.000001128 -0.000044515 -0.000050876 -0.000016951 -0.000019095 0.000016530 -0.000062864 -0.000066459 0.000077411 -0.000021162 0.000111259 -0.000014094 -0.000009112 0.000118454 0.000007533 -0.000031507 -0.000065077 0.000009849 -0.000040049 -0.000056506 0.000004532 0.000113326 -0.000082409 -0.000077298 0.000085257 -0.000045462 0.000006083 -0.000106563 0.000038636 0.000003004 0.000081815 0.000019492 -0.000050725 0.000039028 -0.000003477 0.000067770 0.000013995 -0.000037663 0.000008312 -0.000010933 0.000010080 0.000012076 0.000001235 -0.000001554 0.000010482 0.000010487 -0.000001363 0.000027769 -0.000009285 0.000016853 0.000023949 -0.000013322 0.000024119 0.000012344 0.000007993 -0.000017243 -0.000011744 -0.000001041 -0.000005346 -0.000002409 -0.000013725 0.000029957 -0.000027216 -0.000006680 0.000017296 -0.000009440 0.000011784 0.000009262 -0.000011086 0.000033275 0.000035226 -0.000028932 -0.000016103 0.000018782 -0.000016707 -0.000031352 0.000001123 0.000006191 -0.000008674 -0.000004370 0.000006691 154.10179999999997 AuxInfo=1/0/N:12,6,7,8,9,11,4,5,10,3,2,1/E:(2,3)(4,5)(7,8)/CRV:6.3,11.1/rA:27OO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s2s3;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000253214 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,6,7,8,9,11,4,5,10,3,2,1/E:(2,3)(4,5)(7,8)/CRV:6.3,11.1/rA:27OO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s2s3;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2461.inp" -scrdir="/scratch/" chk=000253214-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253214 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000582 0.000121 0.038985 0.013984 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.841848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.9192755530 150 348 150 46 46 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 27 27 27 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 0 154.10179999999997 AuxInfo=1/0/N:12,6,7,8,9,11,4,5,10,3,2,1/E:(2,3)(4,5)(7,8)/CRV:6.3,11.1/rA:27OO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s2s3;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.628389 0.000000 4.215443 2.318526 0.000000 3.868862 2.878243 1.485143 0.000000 3.869041 3.729476 1.483856 2.360557 0.000000 4.415567 4.179048 2.361974 1.559713 2.478565 0.000000 4.414149 4.608303 2.364128 2.479633 1.561770 1.571676 0.000000 2.505231 3.646141 2.454949 1.556275 2.915809 2.591504 3.280662 0.000000 2.502326 4.412497 2.457102 2.915827 1.558051 3.278681 2.589216 2.574502 0.000000 1.474784 4.661408 2.923773 2.558009 2.562069 2.988822 2.989829 1.549364 1.552553 0.000000 5.085176 1.272949 1.383852 2.530295 2.597525 3.627045 3.661662 3.363529 3.423818 4.004885 0.000000 5.836271 2.455324 2.478476 3.890150 3.033832 4.742927 4.310013 4.602928 3.842366 4.866224 1.530070 0.000000 4.690763 2.517753 2.123441 1.100535 3.324688 2.245415 3.406706 2.202501 3.949106 3.518832 2.663820 4.167738 0.000000 4.690779 4.071118 2.147662 3.338779 1.101749 3.402344 2.229915 3.959754 2.203486 3.523166 2.813765 2.666715 4.188995 0.000000 4.226969 5.046677 3.295231 2.217317 3.260186 1.104220 2.239263 2.688688 3.665143 2.966398 4.581980 5.740606 2.831500 4.247396 0.000000 5.498621 4.327687 2.880801 2.196536 3.217316 1.103042 2.213552 3.495384 4.270164 4.076556 3.921176 5.032215 2.428236 3.956043 1.782368 0.000000 5.497351 4.937767 2.886003 3.221292 2.199086 2.214211 1.103289 4.273437 3.494086 4.078234 3.971770 4.416462 3.962174 2.411121 2.972132 2.344186 0.000000 4.221038 5.589819 3.295436 3.259934 2.217606 2.242656 1.104460 3.665838 2.680617 2.964748 4.621536 5.185824 4.255698 2.804626 2.419294 2.976965 1.782293 0.000000 2.804310 4.415719 3.428011 2.206436 3.884446 2.933045 3.924440 1.105535 3.515308 2.182532 4.325161 5.649925 2.553191 4.964926 2.647476 3.740202 4.912642 4.178181 0.000000 2.712581 3.221752 2.684833 2.172629 3.393060 3.526784 4.118810 1.108898 2.940597 2.192850 3.148841 4.346890 2.505310 4.294674 3.759908 4.328593 5.050002 4.590454 1.785597 0.000000 2.694819 4.167833 2.698009 3.399360 2.182941 4.122370 3.532218 2.937297 1.109496 2.187556 3.233223 3.437023 4.282815 2.531030 4.592616 5.053735 4.337864 3.755841 3.950680 2.877145 0.000000 2.799630 5.466187 3.430234 3.882282 2.209194 3.919157 2.927059 3.514206 1.105695 2.184945 4.404502 4.598265 4.955569 2.542987 4.172176 4.906425 3.734606 2.633464 4.323607 3.955885 1.785969 0.000000 2.022343 5.440468 3.503810 2.923900 2.927731 2.782622 2.782743 2.180570 2.180103 1.104141 4.756109 5.634925 3.902967 3.897058 2.437752 3.867722 3.867625 2.436327 2.430587 3.088226 3.081457 2.427110 0.000000 0.992013 5.310980 4.245110 4.060104 4.102437 4.899927 4.922508 2.671473 2.740304 2.021289 4.864371 5.550283 4.768666 4.839473 4.863719 5.943414 5.972046 4.894472 3.096899 2.456329 2.524126 3.197075 2.858746 0.000000 5.359273 3.172518 2.826476 4.228559 2.992718 5.088919 4.469885 4.610952 3.401213 4.583819 2.193488 1.106008 4.695906 2.544786 5.989062 5.575213 4.720638 5.169595 5.705678 4.297389 2.775410 4.035925 5.420432 5.010208 0.000000 6.387650 3.197136 2.781349 4.223261 3.031467 4.734305 4.084838 5.145977 4.134133 5.284505 2.193654 1.105326 4.563987 2.391070 5.786870 4.892835 3.927052 4.965118 6.177403 5.094997 3.947463 4.732351 5.890859 6.240353 1.787898 0.000000 6.667702 2.543742 3.375154 4.666679 4.111900 5.640485 5.348732 5.365396 4.851146 5.785294 2.141026 1.099823 4.735864 3.758399 6.645357 5.833331 5.411054 6.260126 6.367515 4.949167 4.328658 5.633593 6.612506 6.270165 1.793062 1.794652 0.000000 C9H15NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,6,7,8,9,11,4,5,10,3,2,1/E:(2,3)(4,5)(7,8)/CRV:6.3,11.1/rA:27OO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s2s3;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3173994 0.7351230 0.6835279 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= 5253 NPrTT= 26403 LenC2= 5082 LenP2D= 17932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.29D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.155814619909 -556.088444726061 0.067369893848 -556.327902020833 -0.239457294771 -556.252603808700 0.075298212133 -556.416333409163 -0.163729600463 -556.445828489926 -0.029495080763 -556.446197793298 -0.000369303372 -556.446340213363 -0.000142420065 -556.446362247971 -0.000022034608 -556.446362957728 -0.000000709757 -556.446138628109 0.000224329619 -556.446139238420 -0.000000610311 -556.446139213675 0.000000024746 -556.446139247950 -0.000000034276 -556.446139255495 -0.000000007544 -556.446139255720 -0.000000000225 -556.446139255772 -0.000000000052 -556.446139255772 0.000000000000 -556.446139256 18 5.537164451870e+02 -2.839674384245e+03 9.585925242488e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862782. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.70D-15 1.19D-09 XBig12= 1.23D+02 6.16D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.70D-15 1.19D-09 XBig12= 2.53D+01 1.09D+00. 81 vectors produced by pass 2 Test12= 5.70D-15 1.19D-09 XBig12= 3.78D-02 2.18D-02. 81 vectors produced by pass 3 Test12= 5.70D-15 1.19D-09 XBig12= 1.54D-05 3.73D-04. 41 vectors produced by pass 4 Test12= 5.70D-15 1.19D-09 XBig12= 9.63D-10 2.98D-06. 3 vectors produced by pass 5 Test12= 5.70D-15 1.19D-09 XBig12= 5.19D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.113 -6.641 98.098 -1.627 1.643 99.560 182.402 -18.154 158.482 -17.651 11.363 175.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1125.400S 2018-02-15T08:26:35.000+01:00 -18.76089 -18.72107 -14.02327 -9.99363 -9.95691 -9.95368 -9.94158 -9.91058 -9.90781 -9.90712 -9.90170 -9.89951 -0.93673 -0.92826 -0.86913 -0.73718 -0.70904 -0.69547 -0.66390 -0.59770 -0.59146 -0.54761 -0.53337 -0.49404 -0.45701 -0.43032 -0.42078 -0.41401 -0.40098 -0.38874 -0.38328 -0.37894 -0.36981 -0.36134 -0.35298 -0.33331 -0.32836 -0.30992 -0.30730 -0.30429 -0.30209 -0.28819 -0.27046 -0.22110 -0.20145 -0.19094 -0.01703 0.03791 0.06289 0.07317 0.08271 0.08713 0.09836 0.10616 0.11351 0.11769 0.11972 0.13610 0.13838 0.14489 0.15042 0.15731 0.16807 0.17560 0.18147 0.19224 0.19283 0.20013 0.21061 0.22768 0.23450 0.24419 0.25561 0.26377 0.27347 0.27689 0.28649 0.29360 0.30625 0.31743 0.33158 0.34011 0.34233 0.35996 0.37694 0.38728 0.38831 0.40636 0.42078 0.43948 0.45005 0.45210 0.46641 0.47911 0.48427 0.49671 0.52104 0.52844 0.54792 0.57488 0.61360 0.66300 0.67693 0.70199 0.75134 0.76571 0.77351 0.80625 0.82361 0.83079 0.87024 0.88841 0.90249 0.91862 0.95701 0.98135 1.00406 1.01257 1.03516 1.04213 1.04614 1.07785 1.08563 1.11967 1.12246 1.14818 1.14905 1.17846 1.19034 1.24185 1.24832 1.29667 1.36308 1.40791 1.46125 1.55116 1.67503 1.74652 22.39216 22.43760 22.56547 22.57777 22.60283 22.62057 22.65291 22.66740 22.67832 31.50600 41.53029 41.56674 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.437666 -0.290862 -0.123086 -0.106606 -0.100617 -0.462986 -0.466342 -0.475443 -0.459657 -0.076021 0.196624 -0.784715 0.280469 0.239252 0.211823 0.239425 0.234891 0.214726 0.232240 0.218571 0.200808 0.230266 0.235015 0.323021 0.228114 0.232107 0.266648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.114645 -0.290862 -0.123086 0.173864 0.138635 -0.011738 -0.016725 -0.024632 -0.028583 0.158994 0.196624 -0.057845 0.00000 -2.99663829e-01 6.12763182e-01 1.15800600e+00 1.13113478e+02 -6.64069172e+00 9.80983786e+01 -1.62675541e+00 1.64303200e+00 9.95597067e+01 -28.8695 -18.5717 -11.2316 -0.0007 -0.0006 0.0005 38.5553 96.9264 118.8938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9288 96.8929 118.8766 148.4894 167.4628 190.8939 277.0351 306.3566 324.2433 343.7883 353.2004 433.7976 457.4009 471.6031 508.9778 551.0158 596.7277 631.3827 740.9299 763.2270 794.0419 845.8394 857.5562 870.7017 900.9689 937.1450 971.4165 979.5745 990.6162 1011.8054 1027.6735 1036.3513 1055.9798 1076.6655 1099.5608 1136.3884 1140.8784 1177.9468 1185.6490 1226.7577 1227.7464 1255.4320 1258.9413 1270.9752 1298.2280 1306.4005 1316.0141 1320.4077 1347.6138 1350.8133 1371.1046 1377.3672 1411.4308 1449.9481 1451.6192 1462.3776 1469.8878 1471.3233 1488.4727 1589.6910 2976.1151 2982.8409 2986.2608 3012.6191 3025.7829 3032.0754 3050.5584 3061.6286 3064.1098 3071.4523 3073.0565 3086.8789 3093.8035 3129.9751 3540.2563 6.2694 3.3181 1.0696 3.6292 2.4233 2.4012 1.3789 2.7167 2.2329 2.5425 4.7086 3.0234 2.1961 3.8007 3.7008 3.3555 3.6168 3.1245 4.6513 3.9293 1.5010 2.4283 2.4920 1.5697 3.2183 2.4603 2.1047 3.0136 1.8530 1.7177 1.6603 2.4126 2.1044 2.0959 1.6359 1.5792 1.4271 1.2003 1.9365 1.3942 1.5050 1.6364 1.5127 1.3740 1.3998 1.4716 1.3104 1.5810 1.4043 1.4164 1.2249 1.1964 4.4451 1.1054 1.0864 1.0938 1.0513 1.0810 1.0945 7.2373 1.0627 1.0629 1.0380 1.0592 1.0625 1.0870 1.0997 1.0979 1.1001 1.0963 1.0950 1.0947 1.0987 1.0982 1.0659 0.0053 0.0184 0.0089 0.0471 0.0400 0.0516 0.0624 0.1502 0.1383 0.1770 0.3461 0.3352 0.2707 0.4980 0.5649 0.6003 0.7588 0.7339 1.5045 1.3486 0.5576 1.0236 1.0798 0.7012 1.5392 1.2731 1.1702 1.7037 1.0713 1.0361 1.0331 1.5267 1.3826 1.4315 1.1653 1.2015 1.0944 0.9812 1.6039 1.2362 1.3366 1.5196 1.4125 1.3077 1.3900 1.4798 1.3372 1.6241 1.5026 1.5228 1.3567 1.3373 5.2173 1.3693 1.3488 1.3781 1.3382 1.3787 1.4287 10.7758 5.5458 5.5716 5.4541 5.6637 5.7312 5.8880 6.0293 6.0632 6.0854 6.0934 6.0926 6.1461 6.1961 6.3391 7.8710 2.0240 3.6764 0.7897 4.5214 3.8547 2.9782 41.8371 0.5739 9.0014 80.4677 0.3739 2.0400 3.0774 0.5201 4.5040 3.9605 10.4221 6.0251 3.0854 1.8269 7.5787 6.5916 12.8697 0.9778 0.6942 7.0658 23.1427 73.7974 2.3421 7.5759 3.3161 59.4756 0.4450 32.6442 0.7795 6.2728 6.2623 30.6012 14.3511 2.5897 7.1679 5.0886 31.4559 1.2922 2.0283 0.9672 3.0501 29.0593 10.6253 3.1355 26.1164 31.3731 234.0103 34.8152 6.5247 8.9115 24.7536 7.9873 11.7350 314.4192 24.9755 26.1272 9.0172 24.2075 44.9570 4.6772 19.9187 50.3012 20.7984 25.9747 12.3685 28.1677 40.4048 11.3055 5.9260 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.24 -0.15 -0.03 -0.23 -0.24 0.01 0.04 0.19 0.01 0.02 0.14 0.01 0.02 0.13 0.01 -0.08 0.10 0.02 -0.09 0.09 0.02 0.11 0.05 -0.01 0.10 0.04 0.00 0.11 -0.04 -0.02 -0.11 -0.08 0.01 -0.14 -0.14 0.00 0.01 0.20 0.01 0.01 0.17 0.01 -0.09 0.02 0.01 -0.14 0.15 0.03 -0.15 0.13 0.03 -0.10 0.00 0.01 0.09 0.00 -0.01 0.20 0.10 -0.03 0.18 0.08 0.01 0.08 -0.01 -0.01 0.01 -0.12 -0.01 0.33 -0.09 -0.07 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