Gaussian 09 GINC-KIMIK2019 CBGUSER 000138543 EM64L-G09RevD.01 12-Jul-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 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,12,13,7,9,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s7;s1s4s5;s2s3s6;s8;s8;s9;s9;s5;s6;s7;s7;s8;s9;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32083.inp" -scrdir="/scratch/" chk=000138543.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 000138543 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 11 5 11 22 6 10 23 7 10 16 8 11 17 9 18 19 12 13 20 14 15 21 24 25 26 27 28 29 30 31 32 33 34 35 1.2298 1.2295 1.4539 1.3831 1.0145 1.4545 1.3821 1.0146 1.5207 1.5175 1.0954 1.5219 1.521 1.0954 1.5392 1.096 1.0983 1.5288 1.5289 1.0979 1.5294 1.5304 1.0973 1.0952 1.0964 1.0931 1.0942 1.0959 1.0952 1.0943 1.095 1.0957 1.0917 1.0981 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 5 5 11 6 6 10 3 3 3 7 7 10 4 4 4 8 8 11 5 5 5 9 9 18 6 6 6 12 12 13 7 7 7 14 14 15 1 1 4 2 2 3 8 8 8 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 9 9 9 33 33 34 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 10 23 23 7 10 16 10 16 16 8 11 17 11 17 17 9 18 19 18 19 19 12 13 20 13 20 20 14 15 21 15 21 21 4 5 5 3 6 6 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 123.6865 118.3427 117.835 122.6638 119.3149 116.0463 112.723 108.7068 105.9703 112.0775 111.0294 105.9307 110.967 107.9144 107.9769 111.5641 110.1582 108.1335 113.632 111.3266 108.7649 108.9367 108.4842 105.3282 110.7601 110.7639 108.9931 110.3962 108.0313 107.7962 112.3654 109.8902 107.4874 109.7503 108.675 108.5702 123.3318 121.9514 114.5139 122.8329 123.0416 113.8579 112.2032 109.8492 112.9225 106.9567 107.9998 106.585 112.9517 109.9568 111.0456 106.8751 108.3987 107.3765 112.6538 110.7989 110.0686 108.3411 107.1582 107.6258 114.1418 108.1643 112.624 104.4672 110.8635 105.8648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 11 11 11 22 22 22 5 5 22 22 10 10 10 23 23 23 6 6 23 23 3 3 3 10 10 10 16 16 16 3 3 7 7 16 16 4 4 4 11 11 11 17 17 17 4 4 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 21 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 10 16 7 10 16 2 6 2 6 8 11 17 8 11 17 1 5 1 5 9 18 19 9 18 19 9 18 19 1 4 1 4 1 4 12 13 20 12 13 20 12 13 20 2 3 2 3 2 3 14 15 21 14 15 21 14 15 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -80.8155 44.0758 157.5492 94.8484 -140.2603 -26.7869 165.6546 -8.5633 -10.0297 175.7523 171.2155 48.6994 -67.9654 -25.4145 -147.9307 95.4045 161.6153 -13.2933 -2.2587 -177.1673 -60.1851 63.2573 178.8743 176.7845 -59.7731 55.8439 58.5382 -178.0194 -62.4024 153.2235 -31.7897 -81.5064 93.4804 39.7241 -145.2891 -61.7944 61.0473 179.4836 58.5796 -178.5787 -60.1425 178.6836 -58.4747 59.9615 149.7819 -36.0139 27.6329 -158.1628 -93.6552 80.549 -57.2962 65.2146 -176.8116 177.9668 -59.5224 58.4514 63.8018 -173.6874 -55.7136 61.1971 -179.9707 -61.1453 -61.8576 56.9746 175.7999 -179.5001 -60.6679 58.1575 -70.0288 170.6861 51.9905 53.0237 -66.2614 175.043 170.8108 51.5257 -67.1699 68.5167 -53.0361 -171.9577 -54.0732 -175.6259 65.4525 -172.6626 65.7846 -53.137 -88.8124 155.3908 38.7482 35.2327 -80.564 162.7933 153.8869 38.0901 -78.5525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7963 LenP2D= 26523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.83D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00227 0.00290 0.00321 0.00368 0.00429 0.00487 0.00520 0.00644 0.00889 0.01267 0.01280 0.02773 0.03394 0.03566 0.03835 0.03957 0.04292 0.04679 0.04794 0.04889 0.05036 0.05114 0.05245 0.05298 0.05385 0.05459 0.05493 0.05541 0.05596 0.05605 0.05626 0.05726 0.05933 0.06529 0.06892 0.09012 0.12706 0.14915 0.15437 0.15584 0.15816 0.15878 0.15932 0.15988 0.15996 0.16010 0.16018 0.16059 0.16088 0.16168 0.16211 0.16901 0.17076 0.17247 0.17324 0.18010 0.18655 0.19799 0.21098 0.23499 0.24881 0.25742 0.26637 0.29162 0.29280 0.29483 0.29553 0.29784 0.30273 0.30892 0.32619 0.33657 0.33886 0.33905 0.33953 0.34068 0.34120 0.34146 0.34197 0.34203 0.34218 0.34265 0.34299 0.34346 0.34452 0.34488 0.34589 0.34722 0.35088 0.35618 0.37505 0.42850 0.45226 0.45582 0.47136 0.48883 0.81325 0.91163 RFO step: Lambda=-2.28683347D-08. 1 2 3 0.00167405 0.00000134 0.00000000 0.00000110 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.39771 2.39855 2.79747 2.60128 1.93517 2.78842 2.60328 1.93648 2.93581 2.91733 2.10250 2.96530 2.89851 2.09464 2.94109 2.09399 2.08885 2.91878 2.92068 2.09355 2.92627 2.92773 2.09806 2.09086 2.08783 2.08889 2.09211 2.08752 2.09134 2.09227 2.08832 2.08940 2.09383 2.08888 2.09309 2.22811 2.03895 2.01054 2.23450 2.04723 1.99937 1.94566 1.95516 1.90943 1.93050 1.88747 1.83086 1.97657 1.96708 1.88599 1.92835 1.86276 1.83376 2.02801 1.88513 1.85878 1.92042 1.89247 1.87247 1.95658 1.93299 1.82712 1.94466 1.89922 1.89850 1.95398 1.98902 1.83832 1.93210 1.87061 1.87151 2.12781 2.11211 2.04300 2.13888 2.09565 2.04862 1.93890 1.92517 1.94682 1.87810 1.89555 1.87683 1.94664 1.92528 1.94971 1.86804 1.89295 1.87802 1.95056 1.94052 1.93264 1.87902 1.87004 1.88811 1.94629 1.92945 1.95127 1.86127 1.89912 1.87272 -2.56708 -0.39320 1.62934 0.69417 2.86805 -1.39259 -3.01851 0.13206 0.00508 -3.12753 1.88831 -0.31685 -2.33526 -1.17976 2.89825 0.87985 -3.06582 0.05128 0.00395 3.12105 -1.49251 0.67433 2.68095 2.60302 -1.51332 0.49330 0.60721 2.77406 -1.50251 -2.87934 0.28652 -0.69706 2.46879 1.33417 -1.78316 -1.09919 1.08473 3.12805 1.12637 -2.97289 -0.92957 3.11091 -0.98835 1.05497 -2.91373 0.21912 1.13868 -2.01166 -0.86421 2.26863 -1.16804 1.04157 3.08801 2.96660 -1.10698 0.93946 0.92359 3.13320 -1.10354 1.07354 -3.12860 -1.04405 -1.10394 0.97710 3.06165 3.08604 -1.11610 0.96845 -1.18968 3.02002 0.93203 1.00096 -1.07253 3.12267 3.09458 1.02109 -1.06690 1.16732 -0.93285 -3.03244 -1.07279 3.11022 1.01063 -3.10839 1.07462 -1.02497 -1.21052 3.00514 0.92002 1.01045 -1.05707 3.14099 3.04549 0.97797 -1.10715 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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-0.00038 -0.00041 -0.00005 -0.00017 -0.00013 -0.00017 -0.00028 -0.00025 -0.00017 -0.00028 -0.00024 2.39769 2.39857 2.79743 2.60128 1.93517 2.78846 2.60325 1.93648 2.93557 2.91742 2.10254 2.96525 2.89860 2.09467 2.94103 2.09399 2.08888 2.91882 2.92065 2.09354 2.92636 2.92775 2.09807 2.09084 2.08784 2.08891 2.09215 2.08749 2.09135 2.09225 2.08831 2.08941 2.09381 2.08886 2.09313 2.22804 2.03908 2.01051 2.23456 2.04730 1.99932 1.94579 1.95498 1.90947 1.93060 1.88748 1.83074 1.97667 1.96698 1.88600 1.92837 1.86281 1.83366 2.02802 1.88528 1.85866 1.92041 1.89252 1.87238 1.95658 1.93301 1.82713 1.94474 1.89917 1.89844 1.95392 1.98905 1.83839 1.93202 1.87064 1.87153 2.12785 2.11219 2.04287 2.13890 2.09566 2.04859 1.93895 1.92519 1.94679 1.87817 1.89548 1.87680 1.94667 1.92539 1.94965 1.86796 1.89291 1.87806 1.95048 1.94054 1.93266 1.87907 1.87004 1.88812 1.94627 1.92940 1.95130 1.86140 1.89906 1.87270 -2.56833 -0.39435 1.62797 0.69259 2.86656 -1.39430 -3.01860 0.13196 0.00533 -3.12730 1.88866 -0.31653 -2.33478 -1.18075 2.89723 0.87899 -3.06703 0.04965 0.00405 3.12074 -1.49212 0.67484 2.68137 2.60348 -1.51275 0.49378 0.60775 2.77471 -1.50195 -2.87785 0.28841 -0.69546 2.47081 1.33578 -1.78115 -1.09865 1.08539 3.12865 1.12689 -2.97226 -0.92900 3.11136 -0.98779 1.05547 -2.91314 0.21972 1.13920 -2.01113 -0.86372 2.26914 -1.16710 1.04238 3.08890 2.96733 -1.10638 0.94015 0.92440 3.13388 -1.10278 1.07429 -3.12772 -1.04322 -1.10327 0.97790 3.06240 3.08678 -1.11524 0.96927 -1.18828 3.02143 0.93335 1.00242 -1.07105 3.12406 3.09599 1.02251 -1.06556 1.16689 -0.93330 -3.03292 -1.07315 3.10984 1.01022 -3.10875 1.07424 -1.02538 -1.21058 3.00498 0.91989 1.01028 -1.05735 3.14074 3.04533 0.97769 -1.10739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.007553 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121112e-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 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 11 5 11 22 6 10 23 7 10 16 8 11 17 9 18 19 12 13 20 14 15 21 24 25 26 27 28 29 30 31 32 33 34 35 1.2688 1.2693 1.4804 1.3765 1.024 1.4756 1.3776 1.0247 1.5536 1.5438 1.1126 1.5692 1.5338 1.1084 1.5564 1.1081 1.1054 1.5446 1.5456 1.1079 1.5485 1.5493 1.1102 1.1064 1.1048 1.1054 1.1071 1.1047 1.1067 1.1072 1.1051 1.1057 1.108 1.1054 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 5 5 11 6 6 10 3 3 3 7 7 10 4 4 4 8 8 11 5 5 5 9 9 18 6 6 6 12 12 13 7 7 7 14 14 15 1 1 4 2 2 3 8 8 8 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 9 9 9 33 33 34 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 10 23 23 7 10 16 10 16 16 8 11 17 11 17 17 9 18 19 18 19 19 12 13 20 13 20 20 14 15 21 15 21 21 4 5 5 3 6 6 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 127.6614 116.8231 115.1952 128.0274 117.2977 114.5557 111.4781 112.0223 109.4024 110.6095 108.144 104.9004 113.2491 112.7054 108.0592 110.4861 106.7282 105.0666 116.1967 108.0098 106.5005 110.032 108.4304 107.2849 112.1039 110.7524 104.6861 111.4207 108.8171 108.7763 111.9546 113.9626 105.3278 110.7012 107.178 107.2295 121.9145 121.0151 117.0553 122.5489 120.0719 117.3772 111.0909 110.3042 111.5447 107.6074 108.6072 107.5346 111.534 110.3104 111.71 107.0307 108.4581 107.6027 111.7591 111.1836 110.7324 107.6597 107.1454 108.1809 111.5144 110.5491 111.7996 106.643 108.8117 107.2988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 11 22 22 22 5 5 22 22 10 10 10 23 23 23 6 6 23 23 3 3 3 10 10 10 16 16 16 3 3 7 7 16 16 4 4 4 11 11 11 17 17 17 4 4 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 10 16 7 10 16 2 6 2 6 8 11 17 8 11 17 1 5 1 5 9 18 19 9 18 19 9 18 19 1 4 1 4 1 4 12 13 20 12 13 20 12 13 20 2 3 2 3 2 3 14 15 21 14 15 21 14 15 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -147.0829 -22.5288 93.3544 39.7729 164.327 -79.7898 -172.948 7.5665 0.2911 -179.1944 108.1924 -18.1543 -133.8003 -67.5955 166.0578 50.4117 -175.6585 2.9379 0.2265 178.8229 -85.5148 38.6363 153.607 149.1422 -86.7068 28.2639 34.7907 158.9418 -86.0875 -164.9739 16.4163 -39.9388 141.4514 76.4424 -102.1674 -62.9791 62.1502 179.2241 64.5364 -170.3342 -53.2603 178.2423 -56.6284 60.4455 -166.9442 12.5547 65.2416 -115.2595 -49.5157 129.9832 -66.9236 59.6776 176.93 169.9737 -63.4251 53.8272 52.918 179.5192 -63.2284 61.5094 -179.2556 -59.8196 -63.2512 55.9838 175.4198 176.8171 -63.9479 55.4882 -68.1637 173.0344 53.4012 57.3506 -61.4513 178.9155 177.3063 58.5044 -61.1287 66.8826 -53.4483 -173.7459 -61.4665 178.2026 57.905 -178.0978 61.5713 -58.7262 -69.3579 172.182 52.7131 57.8945 -60.5656 179.9655 174.4939 56.0338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 192.1298999999999 AuxInfo=1/0/N:14,15,12,13,7,9,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s7;s1s4s5;s2s3s6;s8;s8;s9;s9;s5;s6;s7;s7;s8;s9;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324832 0.000000 3.534471 2.295350 0.000000 2.300167 3.522266 2.659595 0.000000 2.406327 3.620806 1.453943 2.439969 0.000000 3.609053 2.421702 2.434810 1.454511 2.817249 0.000000 3.185478 4.268606 2.476822 3.297185 1.520711 3.376756 0.000000 4.749503 2.836812 3.727642 2.452709 4.294623 1.521851 4.884819 0.000000 4.569487 4.649362 3.031987 4.663487 2.560924 4.485966 1.539214 5.946812 0.000000 1.229825 4.108715 2.414937 1.382130 1.517473 2.489150 2.519918 3.765194 3.906306 0.000000 4.111888 1.229510 1.383087 2.406286 2.501518 1.521043 3.265611 2.516183 3.945551 2.888869 0.000000 5.077854 3.100834 4.062704 2.954856 4.793768 2.510522 5.745583 1.528824 6.771483 4.184751 2.969062 0.000000 5.001359 4.328791 4.921976 2.947460 5.137748 2.510674 5.544874 1.528939 6.783204 4.283901 3.868863 2.510822 0.000000 4.858270 5.518296 3.609627 5.450255 3.044507 5.530445 2.549425 7.016728 1.529357 4.427965 4.821070 7.613007 7.918913 0.000000 5.403379 3.729070 2.775996 4.889163 3.075254 4.304189 2.512822 5.589324 1.530430 4.471056 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2.777786 6.969426 2.208830 8.224842 4.697419 4.156610 3.525103 1.106689 8.616612 8.442305 5.886947 2.483969 7.070787 7.177944 2.541464 9.076550 6.140478 3.047020 3.851354 3.804125 4.384375 1.796179 1.784507 0.000000 4.219405 6.023638 3.939274 5.156917 2.982379 5.668976 2.903674 6.143664 2.212439 4.026042 5.116696 5.210959 7.248388 1.107180 2.831459 2.189955 6.674957 3.935722 3.175688 6.763286 3.097174 3.971037 5.917472 4.699874 5.968313 4.620922 6.983117 7.853492 8.013430 0.000000 3.955864 7.062655 4.774925 5.570953 3.526762 6.422682 2.788065 7.149079 2.203604 4.230653 6.029859 6.418285 8.078412 1.105089 3.517798 3.146767 7.317363 3.765349 2.496866 7.893439 2.515008 4.882556 6.175393 5.737361 7.259788 6.011919 7.643448 8.809505 8.739701 1.785895 0.000000 5.430242 7.226417 5.107546 6.613351 4.251303 7.150581 3.532702 7.789655 2.198315 5.381245 6.420113 6.940021 8.936476 1.105661 2.786615 3.753255 8.076355 4.361639 3.739658 8.350133 2.489706 4.876363 7.378547 6.466929 7.711912 6.277603 8.675258 9.587586 9.637841 1.780476 1.790583 0.000000 5.274418 4.473541 2.855807 5.288679 2.980887 5.203278 2.957699 5.848959 2.210671 4.515521 4.022136 5.259688 7.273903 2.799784 1.108009 2.754533 6.037678 3.391521 3.926986 6.077977 3.095490 2.222891 6.275716 5.271307 6.087791 4.344817 7.385015 7.907216 7.858760 2.630123 3.829242 3.117739 0.000000 6.245318 6.012190 4.331823 6.692231 4.237766 6.777423 3.551416 7.559338 2.196456 5.728102 5.591311 6.986077 8.947280 2.805287 1.105387 4.108627 7.543759 3.848030 4.355333 7.814021 2.470785 3.621260 7.637776 6.893612 7.819141 6.099242 8.984614 9.627570 9.495161 3.195310 3.813063 2.588366 1.775143 0.000000 5.622775 4.692778 3.167797 5.689505 3.461378 5.641963 2.833788 6.647782 2.213963 4.913840 4.354287 6.424402 8.035521 3.524963 1.107617 3.773267 6.234764 2.680272 3.847240 6.826318 2.539365 2.337029 6.654127 6.455353 7.368591 5.607617 8.169805 8.812858 8.414268 3.851657 4.385678 3.813255 1.801659 1.782365 0.000000 0.9458233 0.3617312 0.3128543 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7904 LenP2D= 26111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.11D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.786391158902 -689.685141424700 0.101249734202 -690.043043704663 -0.357902279963 -690.109657108081 -0.066613403418 -690.229644980831 -0.119987872750 -690.235334441469 -0.005689460637 -690.235725918013 -0.000391476544 -690.235862224879 -0.000136306867 -690.235872411996 -0.000010187116 -690.236000308098 -0.000127896102 -690.236000704455 -0.000000396357 -690.236000579295 0.000000125159 -690.236000998520 -0.000000419225 -690.236001013781 -0.000000015261 -690.236001014361 -0.000000000580 -690.236001014494 -0.000000000133 -690.236001014522 -0.000000000028 -690.236001014530 -0.000000000008 -690.236001015 18 6.878439059469e+02 -3.822017796403e+03 1.337398278460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03243444e-01 2.66414573e-01 6.84596826e-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 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007493065 -0.051647878 -0.010087484 -0.015993704 0.049967522 -0.013675822 -0.016819586 0.004174249 -0.009374660 0.006429718 -0.012104670 -0.004644453 -0.005514375 0.000938899 -0.013680110 0.000557896 -0.002196639 -0.006398418 0.013234091 -0.009586566 0.009606915 -0.008323134 -0.000435336 -0.003287416 -0.011080829 0.001202241 -0.009229036 -0.010882586 0.030398699 0.016396404 0.029586185 -0.027406163 0.012204989 -0.008758613 0.003109679 -0.005191099 -0.003088873 0.003202205 0.006221865 0.006894755 -0.003201040 0.005063350 0.016844287 0.017118733 0.014128524 0.005521485 -0.005924803 0.000448363 0.002038563 0.005872189 0.011732586 -0.006169468 0.003545659 0.003691606 0.000509838 -0.007579509 -0.000613729 0.004694961 0.004902204 0.000809813 0.002438463 -0.000941980 0.006076648 0.000202933 0.005815430 -0.001797123 -0.005054383 -0.004737448 0.001736465 0.001004078 -0.006736985 -0.002260481 -0.006424741 0.001131997 0.000597632 0.004282163 0.004099111 -0.001950496 -0.001122214 -0.007597776 -0.002650806 -0.005571127 0.001024229 0.000484432 0.002665495 -0.001817874 0.007134162 -0.002978460 0.000558402 -0.006452071 0.002985594 -0.007097004 -0.000813268 0.005475245 0.003635467 -0.000742774 -0.003626266 0.000290234 -0.004855573 0.004897070 0.006327253 0.002627248 -0.006347528 0.001697269 -0.001256184 0.051647878 0.010927276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.260502923806 -690.260546631935 -0.000043708130 -690.260546189939 0.000000441997 -690.260504167296 0.000042022642 -690.260503446363 0.000000720933 -690.260504606410 -0.000001160047 -690.260504749690 -0.000000143280 -690.260504760038 -0.000000010348 -690.260504761426 -0.000000001388 -690.260504761574 -0.000000000148 -690.260504761600 -0.000000000026 -690.260504762 11 6.868057959353e+02 -3.756592057364e+03 1.305301706165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|34 H 1S|2S|35 H 1S|2S 1.13252 0.85919 0.97209 0.86043 1.25391 1.05869 1.06520 0.42809 0.24273 0.39316 1.13252 0.85919 0.97190 0.86054 1.26258 1.06242 1.05189 0.43598 0.24167 0.38612 1.15917 0.83111 0.82397 0.71725 0.98167 0.97135 1.15973 0.13126 0.15452 0.44664 1.15915 0.83114 0.82149 0.72193 0.98006 0.98049 1.15467 0.12534 0.15317 0.43600 1.17434 0.81405 0.73338 0.59664 0.89174 0.77063 0.94060 0.05075 -0.00052 0.13239 1.17437 0.81404 0.73402 0.60404 0.88654 0.77448 0.93776 0.08441 0.01106 0.15187 1.17429 0.81416 0.72210 0.65837 0.82682 0.94946 0.88677 0.03250 0.23034 0.15966 1.17436 0.81415 0.72707 0.55109 0.84885 0.91553 0.83802 0.03972 0.12604 -0.00408 1.17436 0.81418 0.72488 0.55517 0.88651 0.84670 0.86664 0.11908 0.00789 0.04762 1.17454 0.81408 0.79015 0.23880 0.85079 0.88554 0.74606 0.10844 0.10187 0.17243 1.17452 0.81404 0.78924 0.24525 0.85777 0.89001 0.74020 0.11806 0.09653 0.18321 1.17424 0.81433 0.72279 0.70534 0.91415 0.92251 0.87410 0.20918 0.22375 0.15025 1.17425 0.81432 0.72324 0.70320 0.89256 0.89430 0.91988 0.18586 0.18362 0.23561 1.17426 0.81434 0.72498 0.69359 0.91438 0.90906 0.87901 0.22242 0.21017 0.15885 1.17426 0.81434 0.72379 0.70403 0.91711 0.87365 0.91267 0.24349 0.13749 0.22543 0.51087 0.24653 0.51102 0.23303 0.51189 0.26569 0.50683 0.23667 0.51210 0.24106 0.51649 0.27466 0.49015 0.16083 0.48992 0.18279 0.50964 0.27295 0.50991 0.27037 0.51197 0.25553 0.51045 0.28050 0.50983 0.25879 0.51074 0.27114 0.51174 0.28701 0.51046 0.25892 0.51059 0.27464 0.51205 0.27818 0.51011 0.26415 0.51130 0.27633 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 34 35 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.266008 -0.264808 -0.376662 -0.363450 -0.104013 -0.172561 -0.454478 -0.030765 -0.043036 0.117304 0.091170 -0.710639 -0.726844 -0.701072 -0.726264 0.242600 0.255952 0.222419 0.256498 0.246844 0.208843 0.349014 0.327284 0.217406 0.219718 0.232496 0.209051 0.231373 0.218114 0.201247 0.230612 0.214773 0.209768 0.225744 0.212372 0.00000 8.18120874e-02 -6.62827004e-02 -4.52627982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2079 -0.1685 -1.1505 1.1812 -79.4100 -112.6328 -92.2612 12.2253 -0.6199 -2.4226 15.3580 -17.8648 2.5068 12.2253 -0.6199 -2.4226 7.0435 -45.9715 -102.8514 18.3174 -20.6231 -30.8457 -2.4483 -15.8703 -58.1683 15.6998 -3382.3675 -1214.7552 -650.0449 -34.3734 107.3007 36.1554 -27.5842 106.5332 -14.8222 -782.5919 -671.2753 -306.5373 -28.4518 53.6312 3.8503 0 -690.2605048 5.741E-9 1.267E-5 11.4182886,-13.2820107,1.8637221,9.0891769,-0.4608523,-1.8011293 C01 [X(C11H20N2O2)] 0.0818121 -0.0662827 -0.452628 @ 0.000002956 0.000012307 0.000010720 -0.000012621 0.000015577 -0.000003899 -0.000009080 -0.000012517 -0.000013315 0.000013500 0.000005023 -0.000033471 0.000036936 0.000009643 0.000019915 -0.000014428 -0.000013949 0.000006932 -0.000022802 0.000020309 -0.000033125 -0.000013445 -0.000013857 0.000006776 -0.000012736 0.000002923 0.000038347 -0.000005583 -0.000008473 0.000028619 0.000028043 -0.000008132 -0.000009249 -0.000012498 -0.000021677 -0.000005929 0.000001236 0.000024094 0.000008194 -0.000004473 -0.000008463 -0.000016302 0.000012545 -0.000001022 -0.000030059 -0.000002234 -0.000007233 -0.000014790 0.000003673 0.000009665 0.000011461 0.000012046 0.000012768 -0.000001731 -0.000001266 0.000003080 0.000003667 -0.000004734 -0.000012275 0.000003407 0.000006425 0.000006555 -0.000006551 -0.000003509 0.000006067 0.000002934 0.000007658 -0.000001468 0.000005081 0.000005430 -0.000000814 0.000006435 0.000000812 -0.000001365 0.000002079 0.000008155 -0.000005299 -0.000002872 -0.000001637 -0.000018846 0.000008695 0.000007716 -0.000025805 0.000003017 0.000001752 0.000002240 0.000006213 -0.000003911 -0.000001311 -0.000000439 0.000002376 0.000003321 0.000005691 -0.000000472 0.000005193 -0.000006298 -0.000013807 0.000003237 -0.000001201 -0.000006760 0.000002588 -0.000000735 -0.000005263 0.000017917 0.000001782 192.1298999999999 AuxInfo=1/0/N:14,15,12,13,7,9,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s7;s1s4s5;s2s3s6;s8;s8;s9;s9;s5;s6;s7;s7;s8;s9;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000138543 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,12,13,7,9,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s7;s1s4s5;s2s3s6;s8;s8;s9;s9;s5;s6;s7;s7;s8;s9;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21063.inp" -scrdir="/scratch/" chk=000138543-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 000138543 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000500 0.000097 0.096730 0.028976 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.268903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.2240929831 190 440 190 58 58 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 35 35 35 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 0 0 192.1298999999999 AuxInfo=1/0/N:14,15,12,13,7,9,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s7;s1s4s5;s2s3s6;s8;s8;s9;s9;s5;s6;s7;s7;s8;s9;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489737 0.000000 3.677690 2.320759 0.000000 2.314245 3.671069 2.754385 0.000000 2.451883 3.713689 1.480355 2.493134 0.000000 3.708568 2.432014 2.487829 1.475568 2.997039 0.000000 2.898960 4.781816 2.507817 3.713957 1.553562 4.362537 0.000000 4.613945 3.067226 3.544710 2.543131 3.993641 1.569169 5.510277 0.000000 4.193672 5.557949 3.360073 5.078440 2.640185 5.562643 1.556356 6.524847 0.000000 1.268811 4.226999 2.507707 1.377596 1.543787 2.565065 2.546619 3.591377 3.905575 0.000000 4.226253 1.269261 1.376539 2.505420 2.564456 1.533825 3.778346 2.549430 4.735062 2.960784 0.000000 4.564869 3.725258 3.618619 3.096988 3.781183 2.583008 5.324097 1.544554 6.066741 3.647545 3.092764 0.000000 5.021348 4.431897 4.882462 3.063030 5.096528 2.563145 6.562381 1.545557 7.709972 4.275853 3.910145 2.553049 0.000000 4.335292 6.444475 4.231778 5.537147 3.224164 6.152722 2.573371 6.846269 1.548516 4.284124 5.533085 6.078267 7.942006 0.000000 5.306007 5.049026 3.252526 5.619618 3.193715 5.705624 2.604062 6.563255 1.549286 4.699213 4.543149 6.099608 7.933332 2.548397 0.000000 2.821142 4.185746 2.126877 3.041624 1.112594 3.484832 2.174384 4.081558 2.708501 2.122373 3.108718 3.439931 5.204446 2.767652 3.203021 0.000000 4.354015 2.620520 3.216823 2.102376 3.857308 1.108436 5.050775 2.166146 6.338301 3.314890 2.113085 3.508478 2.731522 7.073018 6.456348 4.496767 0.000000 3.446144 4.596368 2.585544 3.925674 2.169312 4.433388 1.108091 5.771580 2.198092 2.995834 3.734934 5.849279 6.824796 3.523606 2.889542 3.055682 4.909993 0.000000 2.346945 5.631350 3.382673 3.826178 2.147300 4.791983 1.105374 5.925495 2.175289 2.515164 4.522080 5.733664 6.774871 2.742309 3.535506 2.643845 5.452668 1.782578 0.000000 5.585911 2.678730 3.860656 3.436430 4.638760 2.138013 6.115911 1.107858 7.039732 4.474031 2.658533 2.171831 2.172178 7.469256 6.848490 4.756918 2.420324 6.267957 6.669971 0.000000 4.755626 6.376837 4.229386 5.847557 3.535571 6.412566 2.137386 7.489909 1.110247 4.640475 5.590597 7.120960 8.630188 2.155475 2.156830 3.748572 7.093311 2.425846 2.464066 8.006848 0.000000 4.511799 2.499481 1.024045 3.773026 2.146678 3.402503 2.683427 4.366044 3.123796 3.429116 2.035609 4.350473 5.782681 4.162867 2.591514 2.634762 4.031176 2.627319 3.729021 4.505500 3.936122 0.000000 2.478462 4.508656 3.773474 1.024741 3.405811 2.148096 4.497784 2.913061 5.911678 2.030072 3.430988 3.586308 2.886994 6.283466 6.573690 3.893652 2.440671 4.696027 4.409335 3.866149 6.619159 4.788016 0.000000 3.793706 4.415150 3.741669 2.802250 3.459914 2.857343 4.939726 2.199947 5.718639 3.103579 3.521077 1.106434 2.843355 5.557450 6.014039 3.010375 3.852462 5.598369 5.162075 3.101168 6.745148 4.561118 3.183698 0.000000 5.522854 4.517898 4.670195 4.101609 4.849774 3.541508 6.378732 2.188747 7.030714 4.695805 4.077859 1.104834 2.772684 6.915648 7.000203 4.402990 4.337038 6.937687 6.770019 2.537986 8.106274 5.331606 4.448455 1.784490 0.000000 4.791046 3.283932 3.093255 3.479612 3.440009 2.850304 4.917723 2.204880 5.447306 3.769199 2.767024 1.105391 3.521554 5.503923 5.267967 3.003377 3.834913 5.447506 5.496985 2.502213 6.531086 3.628844 4.196015 1.796267 1.782819 0.000000 4.402832 5.094341 5.068816 2.827913 4.959043 2.894690 6.357347 2.206928 7.545913 3.903473 4.334855 2.803673 1.107098 7.650337 7.975908 5.022098 3.197913 6.714960 6.395595 3.106111 8.431989 6.041254 2.399033 2.644764 3.092436 3.844236 0.000000 5.953221 5.084262 5.709454 4.101097 5.958190 3.524135 7.468629 2.189586 8.515761 5.234096 4.715956 2.816453 1.104667 8.639858 8.659316 5.920991 3.714208 7.791944 7.706181 2.502390 9.485031 6.550831 3.939300 3.228248 2.582530 3.808944 1.778295 0.000000 5.437094 4.546371 5.254723 3.353907 5.591106 2.777786 6.969426 2.208830 8.224842 4.697420 4.156610 3.525103 1.106689 8.616613 8.442305 5.886947 2.483969 7.070787 7.177944 2.541464 9.076550 6.140478 3.047020 3.851355 3.804125 4.384376 1.796179 1.784507 0.000000 4.219405 6.023638 3.939274 5.156917 2.982378 5.668977 2.903674 6.143663 2.212438 4.026042 5.116695 5.210959 7.248388 1.107180 2.831458 2.189955 6.674956 3.935722 3.175687 6.763286 3.097173 3.971037 5.917472 4.699874 5.968313 4.620921 6.983117 7.853492 8.013431 0.000000 3.955864 7.062655 4.774924 5.570953 3.526762 6.422681 2.788065 7.149079 2.203604 4.230652 6.029858 6.418284 8.078412 1.105089 3.517798 3.146767 7.317362 3.765349 2.496866 7.893438 2.515008 4.882555 6.175392 5.737360 7.259787 6.011918 7.643447 8.809505 8.739701 1.785894 0.000000 5.430242 7.226417 5.107545 6.613352 4.251303 7.150581 3.532702 7.789655 2.198315 5.381245 6.420113 6.940021 8.936476 1.105661 2.786615 3.753255 8.076355 4.361639 3.739658 8.350133 2.489705 4.876363 7.378546 6.466929 7.711912 6.277602 8.675257 9.587586 9.637841 1.780476 1.790582 0.000000 5.274418 4.473541 2.855807 5.288680 2.980887 5.203278 2.957699 5.848959 2.210670 4.515522 4.022136 5.259688 7.273903 2.799783 1.108009 2.754534 6.037678 3.391522 3.926986 6.077977 3.095490 2.222891 6.275716 5.271307 6.087790 4.344817 7.385015 7.907216 7.858761 2.630123 3.829241 3.117739 0.000000 6.245318 6.012190 4.331822 6.692230 4.237765 6.777422 3.551415 7.559337 2.196456 5.728101 5.591310 6.986076 8.947279 2.805286 1.105386 4.108627 7.543758 3.848030 4.355332 7.814021 2.470784 3.621259 7.637775 6.893611 7.819140 6.099241 8.984613 9.627570 9.495161 3.195309 3.813062 2.588366 1.775143 0.000000 5.622775 4.692778 3.167797 5.689505 3.461378 5.641964 2.833788 6.647782 2.213963 4.913840 4.354287 6.424401 8.035521 3.524963 1.107617 3.773268 6.234765 2.680273 3.847241 6.826318 2.539366 2.337029 6.654128 6.455352 7.368591 5.607617 8.169805 8.812857 8.414268 3.851657 4.385677 3.813255 1.801659 1.782364 0.000000 C11H20N2O2 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 0 0 192.1298999999999 AuxInfo=1/0/N:14,15,12,13,7,9,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)/CRV:10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s7;s1s4s5;s2s3s6;s8;s8;s9;s9;s5;s6;s7;s7;s8;s9;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9458234 0.3617312 0.3128543 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7904 LenP2D= 26111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.11D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.818700537684 -689.601966393147 0.216734144536 -690.070449034254 -0.468482641107 -690.110770205399 -0.040321171145 -690.241603151058 -0.130832945658 -690.259132599650 -0.017529448592 -690.260320357700 -0.001187758050 -690.260365483818 -0.000045126118 -690.260375163754 -0.000009679936 -690.260515057591 -0.000139893837 -690.260514952634 0.000000104957 -690.260515285065 -0.000000332432 -690.260515410881 -0.000000125816 -690.260515443812 -0.000000032931 -690.260515444661 -0.000000000849 -690.260515444700 -0.000000000039 -690.260515444694 0.000000000006 -690.260515444701 -0.000000000007 -690.260515445 18 6.868057753239e+02 -3.756592059448e+03 1.305301675696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123649. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.78D+02 6.48D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 5.25D+01 1.64D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 1.12D-01 2.49D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 3.31D-05 4.23D-04. 51 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 2.16D-09 4.20D-06. 3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 1.42D-13 4.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.34D-15 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.600 7.220 133.997 -3.172 -1.062 107.173 250.715 39.057 252.282 -8.620 -4.509 172.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2063.600S 2017-07-12T14:28:27.000+02:00 -18.74002 -18.73728 -14.03950 -14.03666 -10.01214 -10.00987 -9.96434 -9.96258 -9.92018 -9.91485 -9.90265 -9.89719 -9.89582 -9.89176 -9.88807 -0.96013 -0.94972 -0.87057 -0.84574 -0.74400 -0.73838 -0.69123 -0.65900 -0.62898 -0.62352 -0.61040 -0.58025 -0.53714 -0.50928 -0.49756 -0.48683 -0.46504 -0.45365 -0.42884 -0.41022 -0.40773 -0.39984 -0.38966 -0.38284 -0.36860 -0.36005 -0.35549 -0.35318 -0.34703 -0.34404 -0.34184 -0.33461 -0.32216 -0.30685 -0.30323 -0.30091 -0.29551 -0.29114 -0.28499 -0.22912 -0.22366 -0.21092 -0.20707 -0.03557 -0.03014 0.04040 0.05755 0.07181 0.08133 0.09221 0.10161 0.10422 0.10664 0.11104 0.12123 0.12441 0.12783 0.13369 0.13970 0.14292 0.14700 0.15283 0.15838 0.16341 0.16648 0.17227 0.17466 0.17797 0.18386 0.19076 0.19758 0.20079 0.20873 0.22017 0.22798 0.23077 0.24703 0.25886 0.25996 0.27150 0.27864 0.28862 0.29386 0.30543 0.30692 0.31968 0.32489 0.32842 0.33012 0.34358 0.35352 0.36210 0.38534 0.39476 0.39636 0.40249 0.40756 0.42022 0.42591 0.43620 0.44853 0.45407 0.46606 0.47189 0.47440 0.48399 0.49808 0.50305 0.51189 0.52329 0.55425 0.57037 0.61142 0.65759 0.66924 0.69717 0.71325 0.75372 0.77550 0.78434 0.80125 0.81821 0.83008 0.84070 0.85226 0.86779 0.87767 0.90228 0.92190 0.94322 0.96489 0.96996 0.98064 1.00635 1.01896 1.02665 1.04336 1.05188 1.07665 1.08092 1.08505 1.09861 1.11825 1.12347 1.13834 1.14746 1.16984 1.19195 1.21166 1.22265 1.24743 1.28295 1.30151 1.34340 1.36762 1.40657 1.46621 1.56176 1.69678 1.72620 22.39677 22.43025 22.50891 22.54445 22.59791 22.61266 22.62041 22.63203 22.64852 22.65498 22.67587 31.45366 31.52547 41.55772 41.57296 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 34 35 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.265953 -0.264710 -0.376651 -0.363446 -0.103959 -0.172252 -0.454527 -0.030665 -0.043238 0.117181 0.090852 -0.710554 -0.726981 -0.701000 -0.726123 0.242608 0.255882 0.222449 0.256556 0.246811 0.208875 0.349021 0.327253 0.217368 0.219673 0.232476 0.209062 0.231395 0.218140 0.201254 0.230608 0.214761 0.209760 0.225730 0.212342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.265953 -0.264710 -0.027630 -0.036193 0.138649 0.083630 0.024479 0.216146 0.165638 0.117181 0.090852 -0.041037 -0.068384 -0.054376 -0.078292 0.00000 -1.12150672e-01 -6.44486663e-02 4.46223073e-01 1.67599895e+02 7.22016371e+00 1.33996673e+02 -3.17227630e+00 -1.06157982e+00 1.07173428e+02 -17.4006 -4.3389 -0.0005 -0.0003 0.0003 9.3155 21.1132 38.5280 59.6996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9883 37.8881 59.6757 79.2265 85.1123 107.7745 155.4442 170.2977 196.1862 206.7607 233.4643 236.5776 261.1862 289.1084 300.8377 313.7694 367.8806 378.4996 384.6779 422.4255 443.4945 463.2888 494.4476 539.4881 588.2108 615.3773 619.6425 693.6287 711.8275 764.5229 783.9826 803.1369 831.8094 879.7925 898.9150 918.7410 922.2948 955.0358 956.7219 963.1116 974.5076 1015.3449 1038.0475 1069.5186 1111.6664 1124.5318 1131.9954 1166.2780 1182.5456 1195.4983 1235.3710 1249.7766 1259.8925 1271.4230 1293.1325 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