Gaussian 09 GINC-KIMIK2028 CBGUSER 000035829 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 1 1 AuxInfo=1/0/N:14,9,10,11,15,13,12,7,8,4,5,6,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.4/rA:33OON4C3CC3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s1s4;s1s5;s5s6;s3;s3;s3;s4;s8;s7;s12s13;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14217.inp" -scrdir="/scratch/" chk=000035829.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 6 7 5 33 4 9 10 11 6 12 7 8 16 8 14 17 13 18 19 20 21 22 23 24 25 26 15 27 15 28 29 30 31 32 1.3715 1.4514 1.4138 0.9724 1.4439 1.556 1.5562 1.5622 1.3815 1.396 1.5383 1.4831 1.0955 1.3873 1.5218 1.099 1.3836 1.0956 1.0947 1.0948 1.0943 1.0947 1.0914 1.0919 1.0944 1.094 1.4045 1.0843 1.3974 1.0846 1.0953 1.0939 1.0956 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 5 4 4 4 9 9 10 3 3 6 2 2 2 7 7 8 1 1 4 1 1 1 5 5 14 5 5 6 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 15 8 8 15 7 7 7 29 29 30 12 12 13 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 7 33 9 10 11 10 11 11 6 12 12 7 8 16 8 16 16 4 8 8 5 14 17 14 17 17 6 13 13 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 15 28 28 29 30 31 30 31 31 13 32 32 103.9912 107.6663 111.7856 111.7922 115.1546 107.6981 104.9216 104.8906 121.5714 120.6522 117.7757 110.2847 113.124 110.3092 99.1561 112.6099 110.9749 124.3861 113.5712 122.0349 108.6503 108.5789 107.4548 112.1974 111.1721 108.6443 109.2369 129.9748 120.7075 107.852 108.9423 109.154 108.3822 108.8185 113.5402 107.8287 108.1078 110.0572 110.0604 111.3048 109.4163 109.2714 108.5012 107.5251 109.9858 110.7289 110.757 120.57 124.2466 115.1832 118.2645 121.2768 120.4568 110.2937 111.2597 110.9937 108.7173 106.5737 108.8602 120.6422 119.6785 119.6774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 33 33 33 9 9 10 10 11 11 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 3 3 12 12 3 3 6 6 2 2 2 8 8 8 16 16 16 2 2 7 7 16 16 1 1 4 4 1 1 1 5 5 5 17 17 17 5 5 6 6 4 4 27 27 8 8 28 28 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 6 6 7 7 7 5 5 5 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 4 8 5 14 17 7 8 16 6 12 6 12 6 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 8 1 8 15 27 15 27 1 14 17 1 14 17 1 14 17 6 13 6 13 6 13 5 13 5 13 29 30 31 29 30 31 29 30 31 15 28 15 28 13 32 13 32 12 32 12 32 168.2869 -12.7139 22.2548 144.5383 -98.1238 178.5601 68.543 -56.4219 179.6779 0.0015 58.8555 -120.8209 -60.7154 119.6082 -179.3373 -61.8979 62.5885 -56.1624 61.277 -174.2366 55.1954 172.6348 -62.8788 52.2706 171.2344 -69.3117 -70.9002 48.0636 167.5175 177.7209 -63.3153 56.1386 63.6698 -176.4094 -56.5697 -172.9998 -53.079 66.7608 -59.6463 60.2745 -179.8858 -0.1345 -179.0523 179.5509 0.633 179.2007 -0.604 -0.4877 179.7076 -141.5148 98.4253 -23.4663 -22.5897 -142.6496 95.4588 94.7903 -25.2696 -147.1613 131.5995 -51.7173 14.8131 -168.5037 -103.7966 72.8866 -2.1149 -179.1589 176.9108 -0.1332 59.0935 179.8235 -58.7885 179.1948 -60.0751 61.3128 -57.4823 63.2478 -175.3643 -176.8698 2.6312 -0.5126 178.9885 -0.1477 -179.6351 179.6739 0.1865 0.6474 -179.8651 -178.8579 0.6296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7545 LenP2D= 25387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.43D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00217 0.00232 0.00261 0.00448 0.00480 0.01378 0.01666 0.01794 0.01881 0.02072 0.02108 0.02152 0.02217 0.02260 0.02507 0.03397 0.04644 0.04891 0.05211 0.05403 0.05637 0.05783 0.05824 0.05888 0.05895 0.05931 0.05968 0.06137 0.06800 0.06896 0.07123 0.07965 0.11613 0.13526 0.14915 0.15728 0.15920 0.15947 0.15986 0.15999 0.16000 0.16000 0.16001 0.16002 0.16012 0.16033 0.16051 0.16102 0.16200 0.16389 0.16544 0.16730 0.19069 0.21513 0.22208 0.23541 0.24913 0.26205 0.26767 0.27160 0.28063 0.28335 0.30538 0.33810 0.34116 0.34170 0.34185 0.34204 0.34246 0.34295 0.34298 0.34317 0.34331 0.34350 0.34382 0.34591 0.34646 0.34972 0.35210 0.35311 0.35576 0.38714 0.39516 0.42105 0.43402 0.44928 0.45706 0.46460 0.47614 0.49051 0.52805 0.53401 RFO step: Lambda=-2.75070786D-07. 1 2 3 0.00195439 0.00000165 0.00000000 0.00000133 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.63387 2.90882 2.78282 1.87266 2.87444 2.88417 2.90855 2.91143 2.66987 2.67386 2.93367 2.88214 2.09177 2.67003 2.88268 2.08082 2.65159 2.07944 2.07799 2.07795 2.07866 2.08105 2.07581 2.07625 2.08087 2.07854 2.67131 2.06439 2.67814 2.06942 2.08350 2.08800 2.08728 2.06626 1.86847 1.92974 1.96405 1.91096 1.90650 1.88624 1.88458 1.91083 2.08225 2.13769 2.06323 1.84647 1.95236 1.93367 1.80601 1.94773 1.97018 2.18694 1.98002 2.11621 1.83401 1.88690 1.83279 2.01454 1.91028 1.97092 1.88842 2.28923 2.10232 1.88187 1.91469 1.91352 1.91133 1.91145 1.93032 1.89108 1.89494 1.89358 1.92797 1.92731 1.92794 1.89648 1.89369 1.89047 1.92890 1.92415 1.92915 2.10368 2.11680 2.06269 2.07261 2.11506 2.09552 1.93397 1.91095 1.95091 1.87915 1.89828 1.88863 2.10773 2.07866 2.09678 -3.06457 0.08316 -0.23399 1.92631 -2.24854 -2.99978 1.32879 -0.88615 -3.12526 0.01268 1.05992 -2.08533 -1.03239 2.10554 3.13275 -1.07008 1.05292 -1.03822 1.04214 -3.11805 1.02725 3.10760 -1.05259 1.05632 -3.13242 -1.03655 -1.08859 1.00586 3.10172 -3.13721 -1.04276 1.05310 1.03295 3.13094 -1.05745 -3.10911 -1.01113 1.08367 -1.05945 1.03854 3.13334 -0.02692 3.10809 3.11817 -0.03001 -3.13463 0.01101 0.00335 -3.13420 -1.77048 2.43603 0.18973 0.28478 -1.79189 2.24499 2.40820 0.33153 -1.91477 1.73400 -1.31957 -0.24586 2.98376 -2.35414 0.87548 0.10824 -3.11020 -3.02750 0.03725 0.98919 3.05939 -1.13126 3.03639 -1.17660 0.91593 -1.03077 1.03942 3.13196 3.02783 -0.11267 -0.01674 3.12595 0.01646 -3.13088 -3.12905 0.00679 -0.00971 3.13769 3.13080 -0.00498 -0.00003 0.00009 0.00012 0.00004 -0.00026 0.00006 0.00004 0.00003 0.00007 0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00007 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00008 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 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-0.00049 -0.00064 -0.00036 -0.00027 -0.00042 -0.00062 -0.00052 -0.00067 -0.00041 -0.00039 -0.00018 -0.00057 -0.00055 -0.00034 -0.00030 -0.00028 -0.00007 -0.00047 -0.00044 -0.00038 -0.00041 -0.00039 -0.00033 -0.00066 -0.00063 -0.00057 0.00027 0.00000 0.00042 0.00016 -0.00004 0.00010 -0.00020 -0.00006 -0.00236 -0.00235 -0.00248 -0.00228 -0.00227 -0.00241 -0.00228 -0.00227 -0.00241 0.00201 0.00162 0.00179 0.00140 0.00163 0.00124 -0.00057 -0.00023 -0.00033 0.00000 -0.00009 -0.00007 -0.00019 0.00003 0.00005 -0.00006 0.00007 0.00009 -0.00002 0.00031 0.00060 -0.00012 0.00017 0.00008 0.00003 -0.00005 -0.00010 0.00008 0.00013 -0.00020 -0.00015 2.63373 2.90920 2.78320 1.87274 2.87362 2.88452 2.90876 2.91164 2.67011 2.67389 2.93378 2.88219 2.09177 2.66999 2.88271 2.08079 2.65162 2.07939 2.07798 2.07795 2.07867 2.08100 2.07582 2.07625 2.08083 2.07855 2.67129 2.06443 2.67808 2.06941 2.08350 2.08800 2.08726 2.06626 1.86852 1.92965 1.96414 1.91114 1.90656 1.88615 1.88445 1.91072 2.08233 2.13789 2.06296 1.84655 1.95229 1.93354 1.80629 1.94780 1.97001 2.18656 1.98027 2.11634 1.83414 1.88680 1.83266 2.01459 1.91021 1.97103 1.88847 2.28920 2.10232 1.88175 1.91457 1.91339 1.91152 1.91162 1.93033 1.89096 1.89492 1.89351 1.92805 1.92721 1.92816 1.89633 1.89359 1.89036 1.92905 1.92421 1.92930 2.10385 2.11669 2.06263 2.07256 2.11506 2.09556 1.93409 1.91078 1.95080 1.87919 1.89835 1.88869 2.10775 2.07854 2.09687 -3.06577 0.08220 -0.23194 1.92844 -2.24640 -2.99848 1.32976 -0.88479 -3.12416 0.01361 1.06095 -2.08446 -1.03137 2.10641 3.13217 -1.07057 1.05228 -1.03858 1.04187 -3.11847 1.02663 3.10708 -1.05326 1.05591 -3.13281 -1.03673 -1.08916 1.00531 3.10139 -3.13751 -1.04304 1.05304 1.03248 3.13049 -1.05783 -3.10952 -1.01151 1.08335 -1.06010 1.03791 3.13277 -0.02666 3.10809 3.11859 -0.02985 -3.13467 0.01110 0.00314 -3.13427 -1.77284 2.43368 0.18725 0.28250 -1.79416 2.24259 2.40592 0.32926 -1.91717 1.73600 -1.31796 -0.24407 2.98516 -2.35251 0.87671 0.10767 -3.11043 -3.02783 0.03725 0.98910 3.05931 -1.13145 3.03641 -1.17655 0.91587 -1.03070 1.03952 3.13194 3.02814 -0.11207 -0.01686 3.12612 0.01654 -3.13085 -3.12911 0.00669 -0.00963 3.13783 3.13060 -0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000028 0.007551 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.529972e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 6 7 5 33 4 9 10 11 6 12 7 8 16 8 14 17 13 18 19 20 21 22 23 24 25 26 15 27 15 28 29 30 31 32 1.3938 1.5393 1.4726 0.991 1.5211 1.5262 1.5391 1.5407 1.4128 1.4149 1.5524 1.5252 1.1069 1.4129 1.5254 1.1011 1.4032 1.1004 1.0996 1.0996 1.1 1.1012 1.0985 1.0987 1.1011 1.0999 1.4136 1.0924 1.4172 1.0951 1.1025 1.1049 1.1045 1.0934 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 5 4 4 4 9 9 10 3 3 6 2 2 2 7 7 8 1 1 4 1 1 1 5 5 14 5 5 6 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 15 8 8 15 7 7 7 29 29 30 12 12 13 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 7 33 9 10 11 10 11 11 6 12 12 7 8 16 8 16 16 4 8 8 5 14 17 14 17 17 6 13 13 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 15 28 28 29 30 31 30 31 31 13 32 32 107.0556 110.566 112.5319 109.4899 109.2344 108.0738 107.9782 109.4827 119.3042 122.4809 118.2146 105.7947 111.8623 110.7913 103.4769 111.5968 112.8832 125.3022 113.447 121.2499 105.0809 108.1116 105.0114 115.4249 109.4512 112.9252 108.1982 131.1635 120.4541 107.8233 109.7039 109.6363 109.5112 109.5182 110.5991 108.3506 108.5718 108.4943 110.4646 110.4269 110.4628 108.6604 108.5002 108.3162 110.518 110.2458 110.5324 120.5322 121.2839 118.1835 118.7517 121.1841 120.0642 110.8083 109.4893 111.7789 107.6675 108.7636 108.2106 120.764 119.0987 120.1365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 7 7 6 6 6 33 33 33 9 9 10 10 11 11 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 3 3 12 12 3 3 6 6 2 2 2 8 8 8 16 16 16 2 2 7 7 16 16 1 1 4 4 1 1 1 5 5 5 17 17 17 5 5 6 6 4 4 27 27 8 8 28 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 6 6 7 7 7 5 5 5 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 4 8 5 14 17 7 8 16 6 12 6 12 6 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 8 1 8 15 27 15 27 1 14 17 1 14 17 1 14 17 6 13 6 13 6 13 5 13 5 13 29 30 31 29 30 31 29 30 31 15 28 15 28 13 32 13 32 12 32 12 -175.5867 4.7647 -13.4069 110.3695 -128.8317 -171.8746 76.1342 -50.7726 -179.064 0.7267 60.729 -119.4804 -59.1519 120.6388 179.4935 -61.311 60.3279 -59.4856 59.71 -178.6512 58.8568 178.0524 -60.3087 60.5227 -179.4744 -59.3902 -62.3714 57.6315 177.7157 -179.7487 -59.7458 60.3384 59.1835 179.3894 -60.5874 -178.1391 -57.9332 62.09 -60.7018 59.5041 179.5272 -1.5427 178.0803 178.6577 -1.7193 -179.6011 0.6305 0.1918 -179.5766 -101.4412 139.5741 10.8708 16.3167 -102.668 128.6287 137.9798 18.9951 -109.7081 99.3506 -75.606 -14.0867 170.9567 -134.8822 50.1611 6.2017 -178.2014 -173.4628 2.1341 56.6766 175.29 -64.8166 173.9722 -67.4144 52.479 -59.0588 59.5546 179.448 173.4817 -6.4556 -0.9588 179.1038 0.943 -179.3864 -179.2816 0.3891 -0.5561 179.7766 179.3819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,9,10,11,15,13,12,7,8,4,5,6,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.4/rA:33OON4C3CC3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s1s4;s1s5;s5s6;s3;s3;s3;s4;s8;s7;s12s13;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566164 0.000000 2.913670 5.868801 0.000000 2.435052 4.687647 1.443925 0.000000 2.429146 1.413803 4.792492 3.662379 0.000000 1.371494 3.448921 2.466178 1.381452 2.340987 0.000000 1.451394 2.423437 4.297990 3.562355 1.538265 2.224876 0.000000 2.308113 2.417754 3.747760 2.422032 1.483144 1.387319 2.300445 0.000000 4.448494 7.143490 1.556042 2.484737 6.126250 3.795737 5.797968 4.899571 0.000000 3.021895 6.363836 1.556224 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2.461314 2.514785 7.357798 7.268494 6.118118 0.000000 4.105388 0.990971 6.198271 4.970743 2.043493 3.854650 3.296781 2.817912 7.379026 6.855515 6.125913 5.240072 3.289924 4.466777 4.540200 2.370134 3.334219 8.229445 7.727254 7.265657 7.182048 7.798565 6.298860 5.500534 7.174064 5.956812 6.261024 3.144830 5.369004 4.484408 4.821201 5.222349 0.000000 0.9034946 0.4816070 0.3739109 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 8001 NPrTT= 40272 LenC2= 7545 LenP2D= 25345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.01D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.840886440429 -671.868879540564 -0.027993100134 -672.084088577045 -0.215209036481 -672.110777287599 -0.026688710554 -672.120147995903 -0.009370708304 -672.122073136182 -0.001925140278 -672.122104435679 -0.000031299498 -672.122115355209 -0.000010919530 -672.122098025269 0.000017329940 -672.122098228041 -0.000000202772 -672.122098371080 -0.000000143039 -672.122098555624 -0.000000184544 -672.122098565085 -0.000000009461 -672.122098565372 -0.000000000287 -672.122098565473 -0.000000000101 -672.122098565458 0.000000000015 -672.122098565 16 6.697542743919e+02 -3.697225955338e+03 1.281448165181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85199174e+00 3.19718075e-01 4.19799687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018094935 0.010571321 0.001116409 -0.016048550 0.006785733 -0.021354105 0.043746899 0.038110992 -0.003228105 0.001723275 -0.015334157 -0.003341323 0.013264395 0.006961627 -0.000687600 0.010009254 -0.001371556 0.001503266 -0.052148071 0.032351723 0.003396710 0.005946642 -0.015147233 0.009272726 -0.006096049 0.010608151 0.003581244 0.004099284 -0.008294038 0.000109252 -0.006579730 -0.010510572 0.001593886 -0.001068235 -0.021033212 0.001451088 -0.004758072 -0.005438205 0.000709906 0.006650033 0.006331677 -0.000062097 0.005956927 -0.007621817 -0.000476824 -0.002015085 0.003688711 0.010257850 -0.001462957 -0.006686020 -0.005529168 0.000910504 0.003627625 -0.000380069 0.000146474 -0.004202814 0.000437870 -0.000394526 -0.003675752 -0.000042764 -0.001177282 -0.001125928 0.003832495 0.003826300 0.001683608 -0.000369549 -0.006096101 -0.000976837 -0.001132977 -0.005267506 0.000277978 0.000584253 0.003299807 0.001251935 0.001040852 -0.000196598 -0.001387312 -0.004176327 0.005305248 0.002435861 -0.000367044 -0.005042126 -0.005508252 0.000482062 -0.000685117 0.006114880 -0.002840190 -0.005059003 -0.001388564 -0.002042705 -0.000392133 -0.002425844 0.006402829 0.002413018 -0.004210101 -0.000113305 -0.010905855 -0.014463605 0.000371455 0.052148071 0.010689654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -672.146922849944 -672.147049381148 -0.000126531204 -672.147045471199 0.000003909949 -672.147050766062 -0.000005294863 -672.147015500278 0.000035265783 -672.147015632912 -0.000000132634 -672.147015817269 -0.000000184357 -672.147015957429 -0.000000140160 -672.147015970837 -0.000000013408 -672.147015971027 -0.000000000190 -672.147015971064 -0.000000000037 -672.147015971076 -0.000000000012 -672.147015971 12 6.688039101809e+02 -3.677565877034e+03 1.272398390170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.931380 -18.877715 -14.284901 -10.107955 -10.103357 -10.096994 -10.087569 -10.086613 -10.085151 -10.084688 -10.058298 -10.048900 -10.046524 -10.040336 -10.005597 -1.113455 -1.078866 -1.045136 -0.921420 -0.857364 -0.834451 -0.822144 -0.821781 -0.814981 -0.752656 -0.745423 -0.685508 -0.682472 -0.670705 -0.628935 -0.610433 -0.608828 -0.589325 -0.578685 -0.567680 -0.556774 -0.542799 -0.534737 -0.525373 -0.515282 -0.508888 -0.506777 -0.503710 -0.501308 -0.489905 -0.475055 -0.472961 -0.464186 -0.453721 -0.434994 -0.434234 -0.414164 -0.400478 -0.371275 -0.340737 -0.332011 -0.187917 -0.170041 -0.130574 -0.088984 -0.082060 -0.081550 -0.070880 -0.067279 -0.064201 -0.035692 -0.026705 -0.018029 -0.007007 -0.005701 0.000866 0.004001 0.006693 0.011179 0.012877 0.025276 0.030768 0.032181 0.044756 0.049359 0.053463 0.054572 0.063533 0.073851 0.078157 0.085273 0.097786 0.106097 0.120638 0.128521 0.136339 0.140951 0.143695 0.144895 0.159555 0.161865 0.172076 0.173690 0.184114 0.194615 0.205502 0.208978 0.218742 0.220876 0.227440 0.231269 0.240451 0.253037 0.260283 0.275072 0.282425 0.284737 0.289704 0.304755 0.309572 0.326631 0.337579 0.351442 0.377480 0.389982 0.406150 0.417157 0.432980 0.451796 0.474192 0.491494 0.525863 0.538539 0.549913 0.579596 0.582909 0.598749 0.620747 0.660449 0.680982 0.699933 0.708084 0.758454 0.765835 0.788502 0.791976 0.808681 0.820638 0.841872 0.854382 0.871441 0.890610 0.898896 0.923571 0.939710 0.953679 0.967774 0.970642 0.984376 0.989476 1.004591 1.010373 1.030474 1.048741 1.053657 1.087837 1.101975 1.107140 1.162707 1.202297 1.218634 1.279237 1.342194 1.456814 1.590481 1.705034 22.164758 22.373974 22.382663 22.419764 22.424943 22.435002 22.462209 22.502556 22.515567 22.553888 22.570049 22.659016 31.337666 41.398222 41.446435 29.116141 29.118060 22.049778 15.952517 15.954989 15.955740 15.958709 15.955624 15.955631 15.958687 15.954506 15.951909 15.954821 15.955395 15.955937 2.376044 1.859816 2.548755 1.588517 1.668918 1.505829 1.449928 1.585884 1.669049 1.574167 1.545573 1.599005 1.566507 1.411229 1.447158 1.344202 1.251463 1.452759 1.560725 1.357397 1.238360 1.122519 1.199902 1.339829 1.298179 1.250904 1.335838 1.222252 1.180843 1.375454 1.267231 1.436248 1.449523 1.329099 1.366280 1.995750 1.492962 1.974233 1.353177 2.235346 1.826657 1.538164 1.672247 1.849150 1.962704 1.854460 1.731132 2.006845 1.547253 1.381664 1.765671 1.492285 1.215340 1.152625 1.191959 1.130262 1.351205 1.410735 1.273466 1.465645 1.337572 1.352792 1.471385 1.395056 1.425004 1.664423 1.928563 1.497614 1.656775 1.225019 1.486961 1.418721 1.333570 1.387074 1.375532 1.539909 1.526271 1.510771 1.562079 1.827427 1.495617 1.553831 1.676351 1.301994 1.745726 1.329428 1.756861 1.672647 1.147843 1.859794 1.681658 1.729211 2.149781 1.502790 1.657689 2.320159 1.802238 1.832470 2.229611 1.754913 2.109295 1.943239 1.855030 1.696336 2.194752 1.862894 1.902910 2.302990 1.802440 2.825375 2.782780 2.127178 1.928854 2.461447 2.220109 2.232371 2.667303 2.375000 2.509377 2.541712 2.761766 2.902555 2.845513 2.976358 3.122359 3.042897 2.945823 2.989386 2.893227 2.731420 2.893766 2.962351 2.816767 2.854985 2.706423 2.688563 2.774607 2.732131 2.640059 2.619245 2.606247 2.605585 3.049621 2.628798 2.699593 2.741687 2.645666 2.629071 3.047848 2.985650 2.865921 3.092309 2.983627 4.515650 4.947105 5.474122 57.404782 57.401088 57.399913 57.406818 57.397399 57.400224 57.409302 57.398576 57.379828 57.392284 57.402345 57.387750 80.066732 105.848534 105.840332 6.688039101809D+02 PT3521S Fri May 5 10:49:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.278507 -0.398951 -0.236919 0.357243 -0.255100 0.127525 -0.077886 0.265678 -0.599412 -0.576971 -0.565676 -0.318729 -0.369519 -0.707301 -0.277288 0.253928 0.281007 0.264884 0.279518 0.280201 0.275388 0.253693 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85926 0.94597 0.93222 1.03664 1.08199 1.28965 0.27531 0.29976 0.46704 1.13239 0.85941 0.94913 0.91922 1.27690 1.10850 1.04298 0.46319 0.34320 0.33384 1.15946 0.83079 0.82398 0.83406 0.98826 0.99885 0.99867 0.20164 0.19447 0.18757 1.17431 0.81394 0.74829 0.35818 0.81261 0.87000 0.90346 -0.11271 -0.16668 0.24771 1.17441 0.81399 0.73526 0.65595 0.91058 0.87865 0.77225 0.16799 0.11132 0.05498 1.17438 0.81370 0.77098 0.33449 0.94674 0.79689 0.81782 -0.05693 0.05826 0.17965 1.17456 0.81387 0.75659 0.57650 0.62701 0.91229 0.97246 0.03428 0.05814 0.13575 1.17433 0.81384 0.75364 0.40866 0.88310 0.92165 0.80830 -0.15326 -0.08463 0.21516 1.17429 0.81419 0.73842 0.72105 0.74447 0.94221 0.98545 0.07576 0.19294 0.20546 1.17431 0.81417 0.73859 0.72743 1.00125 0.82843 0.83721 0.20770 0.12304 0.12312 1.17431 0.81417 0.73874 0.72909 1.00134 0.93726 0.72761 0.20653 0.18355 0.06169 1.17436 0.81402 0.75141 0.57462 0.95825 0.89087 0.77259 0.12626 0.02696 0.23774 1.17440 0.81402 0.75434 0.58230 0.94027 0.92122 0.74699 0.14368 0.08293 0.20886 1.17420 0.81435 0.72620 0.69214 0.93352 0.91950 0.87541 0.22229 0.19880 0.13567 1.17438 0.81412 0.75255 0.55668 0.89934 0.94071 0.77285 -0.02701 0.14314 0.22431 0.51130 0.23163 0.50960 0.19940 0.50751 0.22794 0.50787 0.21863 0.50762 0.21649 0.50740 0.22367 0.50839 0.23843 0.50304 0.18452 0.50263 0.18105 0.50850 0.24042 0.50707 0.22146 0.51452 0.22130 0.51144 0.22000 0.50731 0.24493 0.50400 0.24749 0.50778 0.26395 0.51143 0.22980 0.48331 0.15568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.320244 -0.428759 -0.217742 0.350882 -0.275387 0.164024 -0.061440 0.259201 -0.594248 -0.575251 -0.574296 -0.327085 -0.368997 -0.692071 -0.251076 0.257072 0.290995 0.264549 0.273495 0.275885 0.268937 0.253183 0.312440 0.316324 0.251083 0.271467 0.264175 0.268562 0.247761 0.248513 0.228266 0.258771 0.361010 1.00000 2.28004355e+00 2.77408110e-01 4.22494565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7953 0.7051 1.0739 5.9360 -40.9377 -67.6445 -86.4501 8.0961 -4.5761 0.6059 24.0731 -2.6337 -21.4393 8.0961 -4.5761 0.6059 42.5107 -35.5769 1.5028 -9.0543 -2.4256 4.0955 9.3539 0.0091 6.3306 -11.7987 -1950.3506 -1082.3451 -427.1096 97.9876 -32.0406 24.4980 -10.9097 -22.9360 18.6731 -476.3067 -454.7379 -267.6683 30.6072 9.1120 23.8227 0 -672.147016 7.807E-9 6.94E-5 17.8977298,-1.9581187,-15.9396111,6.0192666,-3.4021855,0.4505071 C01 [X(C12H18N1O2)] 2.1839248 0.0545149 0.4973624 @ 0.000158301 -0.000004874 -0.000008375 -0.000009140 -0.000002098 -0.000115583 -0.000270999 -0.000205905 0.000063449 0.000352750 0.000244571 -0.000044888 0.000006348 0.000069387 0.000150590 -0.000168474 -0.000026578 0.000012099 -0.000123044 0.000032069 -0.000048033 0.000011882 -0.000039118 -0.000034058 0.000117771 0.000001584 -0.000004099 0.000046557 0.000088422 0.000013648 0.000004949 0.000041833 -0.000065030 -0.000097461 -0.000054031 0.000001451 0.000017604 -0.000015720 0.000025783 0.000023984 0.000017845 0.000034495 -0.000007397 0.000019534 0.000004399 0.000006249 -0.000007478 0.000000771 0.000023178 -0.000018379 -0.000004334 -0.000023343 -0.000000960 -0.000003494 -0.000018507 -0.000011144 0.000000742 -0.000012880 -0.000009332 0.000008000 -0.000012423 -0.000009611 0.000000178 0.000002256 -0.000019477 -0.000004551 -0.000010313 -0.000017122 0.000000529 -0.000011063 -0.000012468 0.000016688 -0.000002833 -0.000011260 0.000014277 -0.000000114 -0.000018755 0.000009513 0.000014750 0.000004633 0.000008491 -0.000000434 0.000002104 -0.000006690 -0.000005083 0.000003940 -0.000006161 -0.000002518 -0.000000742 -0.000019003 -0.000001939 -0.000005456 -0.000013470 0.000011252 0.000002385 0.000008345 -0.000019866 -0.000037799 0.000004319 190.13389999999993 AuxInfo=1/0/N:14,9,10,11,15,13,12,7,8,4,5,6,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.4/rA:33OON4C3CC3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s1s4;s1s5;s5s6;s3;s3;s3;s4;s8;s7;s12s13;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000035829 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 1 1 AuxInfo=1/0/N:14,9,10,11,15,13,12,7,8,4,5,6,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.4/rA:33OON4C3CC3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s1s4;s1s5;s5s6;s3;s3;s3;s4;s8;s7;s12s13;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15077.inp" -scrdir="/scratch/" chk=000035829-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 000035829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000069 0.011880 0.004136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.286007e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.2165534616 186 432 186 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,9,10,11,15,13,12,7,8,4,5,6,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.4/rA:33OON4C3CC3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s1s4;s1s5;s5s6;s3;s3;s3;s4;s8;s7;s12s13;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.254627 0.000000 2.968982 5.577659 0.000000 2.492926 4.483944 1.521089 0.000000 2.454162 1.472606 4.889589 3.729778 0.000000 1.393784 3.254192 2.532489 1.412836 2.380852 0.000000 1.539283 2.413118 4.473749 3.736752 1.552430 2.360196 0.000000 2.346517 2.483422 3.843836 2.462439 1.525163 1.412918 2.416560 0.000000 4.478535 6.865693 1.526238 2.534232 6.219315 3.847625 5.958851 4.995112 0.000000 3.038240 6.135713 1.539140 2.498977 5.199958 3.050704 4.457827 4.376293 2.481115 0.000000 3.031272 5.420185 1.540664 2.496278 5.081419 3.032356 4.499468 4.337793 2.480848 2.514827 0.000000 3.744373 5.007765 2.574371 1.414946 4.313829 2.426605 4.745336 2.815278 2.873977 3.611585 3.617474 0.000000 3.655869 3.353890 4.377846 2.857401 2.666868 2.444362 3.800523 1.403161 5.184919 5.097687 5.074113 2.460935 0.000000 2.481185 3.698757 5.181402 4.578059 2.602010 3.330170 1.525448 3.400291 6.641903 4.716141 5.436336 5.577493 4.661156 0.000000 4.188764 4.551360 3.867267 2.456133 3.903486 2.801176 4.768704 2.427016 4.286699 4.772386 4.770336 1.413598 1.417209 5.607543 0.000000 3.333518 2.133320 5.754893 4.538834 1.106916 3.243201 2.213662 2.205523 7.048750 5.914921 6.094703 4.971685 3.010847 2.667003 4.357581 0.000000 2.111844 2.361855 5.000463 4.423358 2.181972 3.109892 1.101125 3.220881 6.500947 5.066667 4.683970 5.490427 4.582422 2.201830 5.554566 2.875896 0.000000 5.038730 7.641906 2.137375 3.463738 7.021107 4.655443 6.568228 5.908177 1.100392 2.675812 2.669457 3.964507 6.221222 7.179070 5.378020 7.878962 7.022187 0.000000 4.903821 7.274922 2.161082 2.792658 6.465523 4.134237 6.303406 5.144874 1.099624 2.706078 3.446809 2.802704 5.159575 6.823849 4.140435 7.167434 6.989732 1.796748 0.000000 4.897264 6.847530 2.160206 2.783804 6.390751 4.118383 6.320303 5.113502 1.099605 3.446130 2.709175 2.797512 5.133067 7.195136 4.127880 7.267909 6.791560 1.796810 1.808073 0.000000 3.605395 6.546788 2.155211 2.720110 5.447948 3.362244 4.874964 4.498108 2.711992 1.099978 3.462520 3.511887 5.020427 4.942178 4.592486 6.011163 5.650074 3.046445 2.470994 3.721813 0.000000 3.883665 7.036889 2.159019 3.447741 6.183592 4.058604 5.312886 5.424402 2.675584 1.101243 2.729354 4.511989 6.157538 5.525824 5.762024 6.930779 5.792259 2.397413 3.009894 3.684141 1.808240 0.000000 2.267722 5.500672 2.155972 2.712301 4.536304 2.711376 3.575024 4.001753 3.433040 1.098473 2.732058 4.003625 4.970783 3.726911 4.957599 5.225480 4.153437 3.666799 3.719159 4.281596 1.805551 1.806985 0.000000 2.259387 4.694529 2.159632 2.709677 4.399393 2.690244 3.626087 3.958125 3.434663 2.738132 1.098704 4.007694 4.944458 4.598135 4.953555 5.424691 3.681069 3.665111 4.285100 3.720310 3.737073 3.078568 2.494749 0.000000 3.875806 6.430395 2.159353 3.445288 6.083981 4.043607 5.344900 5.392717 2.676435 2.726603 1.101150 4.517039 6.137917 6.140544 5.760607 7.080868 5.462990 2.391599 3.682075 3.018952 3.725904 2.477006 3.068287 1.807702 0.000000 3.598207 5.367427 2.156052 2.716579 5.257209 3.336150 4.943065 4.436726 2.708519 3.461838 1.099918 3.522224 4.981542 6.076298 4.589731 6.313037 5.059769 3.033330 3.722069 2.470611 4.285305 3.726758 3.732174 1.803707 1.808855 0.000000 4.668118 6.055601 2.820840 2.191071 5.405076 3.430668 5.780398 3.907073 2.502515 3.905222 3.924824 1.092427 3.435311 6.570051 2.156467 6.055279 6.501685 3.583080 2.253614 2.266424 3.715939 4.636989 4.541358 4.557199 4.654332 3.749803 0.000000 4.527578 3.500420 5.472920 3.952436 2.983851 3.443750 4.364411 2.181593 6.246387 6.156781 6.129332 3.450520 1.095092 5.144263 2.182360 3.008488 5.097330 7.296165 6.173878 6.144145 6.030905 7.228061 5.978224 5.947510 7.204662 5.985216 4.330727 0.000000 2.699068 4.514100 5.197725 4.913185 3.546427 3.812921 2.176587 4.216265 6.662980 4.503389 5.340899 6.071426 5.521635 1.102542 6.321025 3.748515 2.553385 7.040632 6.900822 7.315717 4.832350 5.138220 3.430321 4.467037 5.872751 6.118432 6.988339 6.113736 0.000000 3.448495 3.815039 6.247893 5.555415 2.913002 4.238583 2.161601 4.030440 7.711168 5.821038 6.439821 6.465210 5.214425 1.104925 6.319500 2.652538 2.537571 8.269754 7.886551 8.221131 6.023369 6.620769 4.826318 5.551139 7.160429 7.018203 7.494198 5.499687 1.782106 0.000000 2.782392 4.184077 5.049090 4.353570 2.834654 3.257094 2.190271 3.257547 6.400486 4.488768 5.612462 5.198251 4.324192 1.104538 5.180451 2.713669 3.122537 7.000429 6.406671 7.010520 4.468697 5.380033 3.626127 4.940148 6.332377 6.272513 6.150427 4.798750 1.794171 1.789878 0.000000 5.281835 5.390318 4.739573 3.438698 4.828273 3.894455 5.809633 3.421917 4.889061 5.672217 5.679020 2.167295 2.181748 6.608713 1.093416 5.162058 6.592156 5.988053 4.612401 4.607061 5.388113 6.621257 5.955789 5.959927 6.627652 5.400777 2.461314 2.514784 7.357798 7.268494 6.118118 0.000000 4.105388 0.990970 6.198272 4.970744 2.043493 3.854650 3.296781 2.817912 7.379026 6.855516 6.125913 5.240072 3.289925 4.466777 4.540201 2.370134 3.334218 8.229445 7.727254 7.265658 7.182048 7.798565 6.298860 5.500534 7.174064 5.956812 6.261024 3.144831 5.369004 4.484407 4.821201 5.222349 0.000000 C12H18NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,9,10,11,15,13,12,7,8,4,5,6,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.4/rA:33OON4C3CC3CC3CCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s1s4;s1s5;s5s6;s3;s3;s3;s4;s8;s7;s12s13;s5;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9034946 0.4816070 0.3739109 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= 8001 NPrTT= 40272 LenC2= 7545 LenP2D= 25345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.01D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.877871983071 -671.892914223095 -0.015042240025 -672.108512485652 -0.215598262557 -672.136285442595 -0.027772956942 -672.144517354183 -0.008231911588 -672.146955630402 -0.002438276219 -672.147022913644 -0.000067283243 -672.147036247467 -0.000013333823 -672.147008145176 0.000028102291 -672.147007976369 0.000000168808 -672.147008614222 -0.000000637853 -672.147008707743 -0.000000093521 -672.147008723088 -0.000000015345 -672.147008723545 -0.000000000457 -672.147008723621 -0.000000000077 -672.147008723577 0.000000000044 -672.147008724 16 6.688039359699e+02 -3.677565819276e+03 1.272398321121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511299. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 2.49D+02 9.64D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 7.32D+01 1.93D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 2.58D-01 4.68D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 4.07D-05 5.67D-04. 54 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 3.96D-09 4.64D-06. 4 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 2.23D-13 7.38D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 2.37D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.252 2.016 149.215 -1.359 -4.992 95.280 279.850 5.363 281.902 -6.592 -23.289 155.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2070.199S Fri May 5 10:58:50 2017 -18.93138 -18.87772 -14.28490 -10.10795 -10.10336 -10.09699 -10.08757 -10.08661 -10.08515 -10.08469 -10.05830 -10.04890 -10.04652 -10.04034 -10.00560 -1.11346 -1.07887 -1.04514 -0.92142 -0.85736 -0.83445 -0.82214 -0.82178 -0.81498 -0.75266 -0.74542 -0.68551 -0.68247 -0.67071 -0.62894 -0.61043 -0.60883 -0.58933 -0.57869 -0.56768 -0.55677 -0.54280 -0.53474 -0.52537 -0.51528 -0.50889 -0.50678 -0.50371 -0.50131 -0.48991 -0.47506 -0.47296 -0.46419 -0.45372 -0.43500 -0.43424 -0.41417 -0.40048 -0.37127 -0.34074 -0.33201 -0.18791 -0.17004 -0.13057 -0.08898 -0.08206 -0.08155 -0.07088 -0.06728 -0.06420 -0.03569 -0.02671 -0.01803 -0.00701 -0.00570 0.00086 0.00400 0.00669 0.01118 0.01288 0.02527 0.03076 0.03218 0.04475 0.04936 0.05346 0.05457 0.06353 0.07385 0.07816 0.08527 0.09778 0.10610 0.12063 0.12852 0.13633 0.14095 0.14369 0.14489 0.15955 0.16186 0.17207 0.17369 0.18411 0.19462 0.20550 0.20898 0.21875 0.22088 0.22744 0.23127 0.24046 0.25303 0.26031 0.27508 0.28242 0.28473 0.28972 0.30476 0.30957 0.32664 0.33759 0.35143 0.37748 0.38998 0.40616 0.41715 0.43298 0.45178 0.47419 0.49150 0.52587 0.53850 0.54991 0.57960 0.58291 0.59875 0.62074 0.66045 0.68098 0.69993 0.70808 0.75845 0.76583 0.78850 0.79197 0.80868 0.82063 0.84186 0.85438 0.87144 0.89061 0.89889 0.92357 0.93971 0.95367 0.96777 0.97064 0.98437 0.98948 1.00459 1.01037 1.03047 1.04874 1.05365 1.08783 1.10197 1.10714 1.16271 1.20230 1.21863 1.27923 1.34220 1.45681 1.59049 1.70502 22.16476 22.37397 22.38266 22.41976 22.42494 22.43500 22.46221 22.50256 22.51557 22.55389 22.57005 22.65902 31.33767 41.39822 41.44643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.320256 -0.428761 -0.217715 0.350891 -0.275421 0.164055 -0.061361 0.259181 -0.594257 -0.575240 -0.574330 -0.327109 -0.368981 -0.692103 -0.251061 0.257061 0.290975 0.264554 0.273497 0.275886 0.268934 0.253177 0.312439 0.316328 0.251088 0.271475 0.264180 0.268559 0.247760 0.248516 0.228264 0.258760 0.361015 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.320256 -0.067746 -0.217715 0.350891 -0.018360 0.164055 0.229615 0.259181 0.219680 0.259310 0.264561 -0.062929 -0.100422 0.032437 0.007699 1.00000 2.19378738e+00 -4.19470640e-02 -4.52791077e-01 1.64251774e+02 2.01586329e+00 1.49215382e+02 -1.35899553e+00 -4.99154249e+00 9.52799881e+01 -18.7039 -13.7211 -10.3260 -0.0008 -0.0006 -0.0005 46.9528 67.2092 85.7627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.8896 67.2041 85.7432 142.9703 159.3412 190.4905 208.4468 234.9021 247.9085 265.0998 278.4377 295.3745 305.1744 328.2503 336.7430 345.8696 363.3634 408.1858 425.3146 478.6351 504.2354 525.7709 541.5050 584.6359 598.7086 624.8557 713.9220 749.9350 761.2962 788.5848 806.1842 836.8015 878.8185 904.6388 910.7096 925.3298 949.2933 965.6469 980.6947 1013.2761 1051.4700 1068.4203 1088.0389 1106.9030 1109.6624 1111.2705 1138.8845 1181.8365 1185.2177 1216.2113 1220.6522 1231.7029 1236.1946 1261.9744 1273.1600 1286.6803 1305.0907 1358.8847 1397.0875 1399.2135 1418.1512 1419.2065 1446.1466 1446.7065 1452.2488 1464.9784 1467.9181 1471.8773 1474.2003 1475.7238 1481.0640 1486.9737 1507.8854 1602.3279 1616.3461 2995.5827 3013.3532 3023.8795 3026.0966 3031.8133 3083.1969 3098.8948 3108.8597 3141.5990 3143.0882 3148.9736 3150.7445 3153.0125 3156.6101 3159.1188 3170.5685 3188.5570 3569.8852 3.5289 3.1594 3.9090 3.9208 3.5732 1.8573 1.4806 1.2262 1.2869 1.0906 1.9126 3.2518 2.6777 1.1157 3.1872 3.3895 3.5967 2.7459 3.0751 3.7372 4.2693 3.4262 3.4751 4.6311 4.6723 5.6964 5.2419 2.8151 3.6220 2.0801 3.2817 4.4816 2.2658 2.4267 2.8247 1.8977 3.4332 3.3531 1.3644 1.8428 1.1923 1.9977 1.6230 1.4218 1.5124 1.4073 3.7443 1.3484 1.3327 1.7942 1.4897 1.4555 2.1271 2.0202 1.8100 1.5323 1.3465 1.5176 2.4900 1.6685 1.1364 1.1473 1.2639 1.5094 1.3188 1.2485 1.5017 1.0537 1.1241 1.1958 1.0914 1.0475 1.0542 7.5574 8.1546 1.0372 1.0863 1.0312 1.0315 1.0326 1.0946 1.0951 1.0985 1.1055 1.1055 1.1050 1.0906 1.1056 1.1067 1.1065 1.0911 1.0973 1.0669 0.0046 0.0084 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