Gaussian 09 GINC-KIMIK2131 CBGUSER 000024186 EM64L-G09RevD.01 28-Apr-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,11,12,15,7,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)(5,6)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s4;s14;s15;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s5;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26170.inp" -scrdir="/scratch/" chk=000024186.chk nprocshared=8 mem=31GB #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 000024186 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 16 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 15.9949146 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 0 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 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 14 14 14 15 15 16 16 9 10 13 9 13 14 10 13 27 7 8 9 10 11 17 18 12 19 20 21 22 23 24 25 26 15 28 29 16 30 31 32 1.2323 1.2301 1.2338 1.4042 1.4084 1.4582 1.3851 1.3931 1.0164 1.5395 1.5368 1.5276 1.5199 1.512 1.0976 1.0976 1.5128 1.0953 1.0975 1.0927 1.0927 1.0969 1.0938 1.093 1.0961 1.4925 1.0954 1.0959 1.3378 1.0873 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 12 12 19 1 1 4 2 2 5 7 7 7 21 21 22 8 8 8 24 24 25 3 3 4 4 4 4 15 15 28 14 14 16 15 15 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 14 13 27 27 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 21 22 23 22 23 23 24 25 26 25 26 26 4 5 5 15 28 29 28 29 29 16 30 30 31 32 32 124.8158 117.623 117.1588 127.6127 116.2516 116.0283 109.0386 107.3309 107.4189 109.8313 109.4174 113.6723 110.9496 110.8928 110.5342 108.7511 109.4519 106.1269 111.0518 112.2438 110.9123 106.8177 108.8819 106.7278 123.8859 121.6441 114.3986 122.4964 123.2141 114.1841 113.5292 113.2468 108.5767 109.2759 105.907 105.7482 112.7194 113.1765 109.3 108.0086 106.8479 106.4132 124.0599 120.7585 115.1248 109.068 110.5027 109.7745 109.1083 111.3561 107.0182 123.8685 117.7192 118.4036 120.417 121.5659 118.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 9 9 14 14 9 9 9 13 13 13 13 13 27 27 10 10 27 27 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 28 28 29 29 14 14 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 14 14 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 1 6 1 6 3 5 3 5 15 28 29 15 28 29 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 16 30 16 30 16 30 31 32 31 32 -162.3938 20.64 10.0976 -166.8686 177.4161 0.1454 4.893 -172.3776 89.9254 -150.1383 -32.3318 -97.0 22.9363 140.7428 170.909 -12.7137 -5.1469 171.2304 178.0652 -4.566 -5.8714 171.4974 -60.1757 178.8549 61.4378 58.7475 -62.2219 -179.639 -178.6559 60.3748 -57.0424 -175.8821 64.6218 -54.6644 66.7667 -52.7295 -172.0157 -58.6615 -178.1576 62.5561 -94.5812 82.4605 23.8304 -159.1279 146.7851 -36.1731 90.111 -86.2368 -28.1244 155.5278 -151.3059 32.3463 -60.5357 64.8382 -178.0325 61.6888 -172.9373 -55.808 177.2189 -57.4072 59.7221 -57.5478 65.398 -176.204 65.1415 -171.9126 -53.5146 -179.9503 -57.0045 61.3935 -121.4314 59.6611 117.7752 -61.1324 -0.1321 -179.0397 -179.4919 0.6303 -0.5913 179.5309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7772 LenP2D= 26206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.10D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00151 0.00252 0.00344 0.00517 0.00621 0.00685 0.01235 0.01472 0.01627 0.01730 0.01836 0.02890 0.02917 0.02954 0.03403 0.03459 0.03663 0.03946 0.04614 0.04882 0.04976 0.05352 0.05550 0.05595 0.05786 0.05823 0.05889 0.06576 0.08489 0.08766 0.08896 0.09830 0.12416 0.12537 0.13084 0.14814 0.15719 0.15958 0.15983 0.16001 0.16012 0.16020 0.16037 0.16077 0.16093 0.16617 0.17427 0.21426 0.22105 0.22341 0.23145 0.23195 0.24389 0.24736 0.24991 0.25085 0.26101 0.27246 0.28905 0.30211 0.30836 0.31443 0.32851 0.33841 0.33968 0.33989 0.34021 0.34113 0.34138 0.34190 0.34295 0.34440 0.34537 0.34621 0.34991 0.35331 0.35460 0.35797 0.36121 0.37719 0.42007 0.44441 0.44999 0.46140 0.47982 0.59513 0.86066 0.89273 0.90660 RFO step: Lambda=-2.47082792D-08. 1 2 3 0.00136485 0.00000107 0.00000000 0.00000056 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.38005 2.37737 2.37900 2.68636 2.66512 2.83356 2.65426 2.66092 1.93795 3.01224 2.93831 2.90639 2.90023 2.91205 2.09479 2.09141 2.91631 2.08395 2.08856 2.08454 2.08497 2.08890 2.08896 2.08783 2.08731 2.86702 2.08471 2.08029 2.56150 2.07667 2.07090 2.07249 2.17188 2.06949 2.04144 2.22853 2.04574 2.00888 1.93693 1.86768 1.81970 1.92483 1.91863 1.99303 2.01483 1.89483 1.84875 1.91209 1.91879 1.86841 1.98970 1.88070 1.87606 1.90803 1.91568 1.89102 2.09653 2.12670 2.05747 2.09920 2.15410 2.02771 1.95637 1.95075 1.90487 1.88438 1.88771 1.87709 1.94430 1.94770 1.92104 1.90014 1.87333 1.87449 2.14702 2.11702 2.01880 1.94650 1.86616 1.86197 1.92886 1.93763 1.92034 2.15846 2.02138 2.10319 2.12007 2.12143 2.04169 -2.99290 0.22306 0.11805 -2.94918 3.13474 0.02088 0.02334 -3.09052 1.65563 -2.51715 -0.46284 -1.51432 0.59609 2.65040 3.08476 -0.12524 -0.04743 3.02577 3.09560 -0.07321 -0.05524 3.05914 -0.97251 -3.12661 1.15506 1.12834 -1.02576 -3.02727 -3.03728 1.09181 -0.90970 -3.06519 1.09696 -0.93775 1.15140 -0.96964 -3.00435 -1.06132 3.10082 1.06611 -1.45938 1.60649 0.64917 -2.56814 2.81972 -0.39760 1.38628 -1.68453 -0.69097 2.52140 -2.86483 0.34754 -0.98241 1.13590 -3.07322 1.16256 -3.00231 -0.92825 -3.07197 -0.95366 1.12040 -1.05707 1.07081 -3.13291 1.04877 -3.10653 -1.02707 3.12067 -1.03462 1.04484 -1.99788 1.16258 2.21191 -0.91080 0.07602 -3.04670 -3.12015 0.02087 0.00172 -3.14044 0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00001 0.00010 -0.00011 -0.00004 0.00005 0.00002 -0.00012 0.00011 0.00002 0.00003 -0.00007 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00005 0.00002 0.00003 0.00003 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00007 -0.00009 0.00002 0.00004 -0.00006 -0.00003 0.00010 0.00006 -0.00015 -0.00003 0.00007 0.00009 0.00000 -0.00002 -0.00006 0.00001 -0.00003 0.00007 -0.00010 0.00003 -0.00005 0.00003 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00006 0.00006 0.00007 0.00006 -0.00001 0.00000 -0.00006 -0.00007 0.00003 0.00008 0.00001 -0.00005 0.00000 -0.00006 -0.00001 0.00004 -0.00003 0.00004 0.00008 0.00005 -0.00007 0.00003 -0.00013 0.00015 -0.00002 -0.00013 -0.00009 0.00008 0.00001 -0.00011 -0.00002 -0.00019 -0.00010 -0.00015 -0.00010 -0.00007 -0.00003 0.00039 0.00038 0.00030 0.00031 0.00031 0.00022 0.00035 0.00053 0.00005 0.00023 -0.00013 -0.00018 0.00017 0.00012 -0.00003 -0.00002 0.00002 -0.00017 -0.00016 -0.00012 -0.00001 0.00000 0.00004 0.00007 0.00015 0.00017 0.00006 0.00014 0.00017 0.00011 0.00019 0.00021 0.00063 0.00054 0.00056 0.00047 0.00045 0.00036 -0.00058 -0.00077 -0.00056 -0.00075 -0.00039 -0.00058 -0.00073 -0.00064 -0.00069 -0.00071 -0.00062 -0.00067 -0.00077 -0.00069 -0.00074 -0.00031 -0.00031 -0.00033 -0.00042 -0.00042 -0.00044 -0.00042 -0.00041 -0.00044 -0.00075 -0.00070 -0.00083 -0.00078 -0.00065 -0.00059 0.00011 -0.00001 0.00006 -0.00006 0.00001 0.00002 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-0.00022 -0.00026 -0.00023 -0.00028 -0.00032 -0.00029 -0.00016 -0.00020 -0.00017 -0.00001 0.00009 0.00006 0.00016 -0.00008 0.00002 -0.00023 -0.00023 -0.00029 -0.00029 -0.00019 -0.00018 -0.00034 -0.00046 -0.00039 -0.00033 -0.00045 -0.00038 -0.00038 -0.00050 -0.00043 0.00005 0.00004 0.00006 0.00003 0.00002 0.00004 0.00010 0.00009 0.00012 -0.00095 -0.00078 -0.00100 -0.00083 -0.00100 -0.00083 0.00009 0.00015 -0.00009 -0.00003 0.00000 0.00003 -0.00006 0.00003 0.00010 -0.00013 -0.00003 0.00003 0.00001 -0.00025 0.00013 0.00007 0.00001 -0.00003 0.00002 0.00002 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00011 -0.00008 0.00003 0.00002 -0.00005 0.00002 0.00013 0.00012 -0.00017 -0.00010 0.00002 0.00007 0.00004 0.00003 -0.00009 0.00000 -0.00005 0.00006 -0.00014 -0.00002 0.00002 0.00006 0.00003 -0.00002 -0.00005 0.00007 -0.00002 -0.00007 0.00010 0.00001 0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00011 0.00009 -0.00001 -0.00009 0.00000 -0.00010 0.00010 -0.00004 -0.00006 -0.00008 0.00009 -0.00001 0.00008 0.00008 -0.00019 -0.00019 -0.00024 -0.00015 0.00002 0.00012 0.00128 0.00130 0.00122 0.00104 0.00105 0.00098 0.00060 0.00078 0.00011 0.00029 -0.00023 -0.00032 0.00025 0.00016 -0.00058 -0.00055 -0.00051 -0.00069 -0.00066 -0.00062 -0.00054 -0.00051 -0.00047 -0.00015 -0.00011 -0.00005 -0.00022 -0.00017 -0.00012 -0.00005 -0.00001 0.00005 0.00062 0.00063 0.00063 0.00063 0.00038 0.00038 -0.00082 -0.00100 -0.00086 -0.00104 -0.00057 -0.00076 -0.00107 -0.00110 -0.00108 -0.00104 -0.00107 -0.00105 -0.00116 -0.00118 -0.00116 -0.00026 -0.00027 -0.00027 -0.00039 -0.00040 -0.00040 -0.00032 -0.00032 -0.00032 -0.00170 -0.00148 -0.00183 -0.00161 -0.00164 -0.00142 0.00020 0.00014 -0.00003 -0.00009 2.38005 2.37740 2.37894 2.68639 2.66522 2.83342 2.65423 2.66096 1.93796 3.01199 2.93844 2.90647 2.90023 2.91202 2.09482 2.09143 2.91625 2.08397 2.08856 2.08456 2.08498 2.08891 2.08898 2.08785 2.08731 2.86698 2.08475 2.08032 2.56149 2.07669 2.07091 2.07250 2.17184 2.06960 2.04136 2.22857 2.04576 2.00883 1.93695 1.86781 1.81983 1.92467 1.91853 1.99305 2.01490 1.89487 1.84878 1.91200 1.91880 1.86835 1.98976 1.88056 1.87604 1.90805 1.91574 1.89105 2.09651 2.12665 2.05754 2.09918 2.15403 2.02781 1.95638 1.95078 1.90485 1.88433 1.88773 1.87710 1.94431 1.94772 1.92101 1.90012 1.87334 1.87449 2.14700 2.11705 2.01879 1.94661 1.86625 1.86196 1.92877 1.93763 1.92024 2.15856 2.02133 2.10313 2.11999 2.12152 2.04167 -2.99281 0.22314 0.11787 -2.94937 3.13450 0.02074 0.02336 -3.09040 1.65692 -2.51584 -0.46161 -1.51328 0.59715 2.65137 3.08536 -0.12446 -0.04731 3.02606 3.09537 -0.07353 -0.05499 3.05930 -0.97309 -3.12715 1.15455 1.12765 -1.02641 -3.02789 -3.03782 1.09131 -0.91017 -3.06534 1.09685 -0.93781 1.15118 -0.96981 -3.00447 -1.06137 3.10082 1.06616 -1.45876 1.60711 0.64980 -2.56751 2.82010 -0.39721 1.38547 -1.68553 -0.69183 2.52036 -2.86540 0.34678 -0.98348 1.13481 -3.07430 1.16152 -3.00338 -0.92930 -3.07313 -0.95484 1.11924 -1.05733 1.07054 -3.13318 1.04837 -3.10693 -1.02747 3.12036 -1.03495 1.04451 -1.99958 1.16110 2.21008 -0.91241 0.07438 -3.04812 -3.11995 0.02101 0.00169 -3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000008 0.006636 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.548793e-08 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 14 14 14 15 15 16 16 9 10 13 9 13 14 10 13 27 7 8 9 10 11 17 18 12 19 20 21 22 23 24 25 26 15 28 29 16 30 31 32 1.2595 1.2581 1.2589 1.4216 1.4103 1.4995 1.4046 1.4081 1.0255 1.594 1.5549 1.538 1.5347 1.541 1.1085 1.1067 1.5432 1.1028 1.1052 1.1031 1.1033 1.1054 1.1054 1.1048 1.1046 1.5172 1.1032 1.1008 1.3555 1.0989 1.0959 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 12 12 19 1 1 4 2 2 5 7 7 7 21 21 22 8 8 8 24 24 25 3 3 4 4 4 4 15 15 28 14 14 16 15 15 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 14 13 27 27 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 21 22 23 22 23 23 24 25 26 25 26 26 4 5 5 15 28 29 28 29 29 16 30 30 31 32 32 124.4393 118.5729 116.966 127.6856 117.2122 115.1002 110.9779 107.0101 104.2613 110.2847 109.9294 114.1924 115.4414 108.5658 105.9259 109.5546 109.9388 107.052 114.0015 107.7564 107.4902 109.322 109.7605 108.3475 120.1221 121.851 117.8843 120.2756 123.4209 116.179 112.0919 111.7696 109.1408 107.9669 108.158 107.5492 111.4001 111.595 110.0674 108.87 107.3338 107.4006 123.0152 121.2965 115.6688 111.5261 106.9231 106.6833 110.5155 111.0178 110.0275 123.6708 115.8163 120.504 121.4709 121.5489 116.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 9 9 14 14 9 9 9 13 13 13 13 13 27 27 10 10 27 27 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 28 28 29 29 14 14 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 14 14 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 1 6 1 6 3 5 3 5 15 28 29 15 28 29 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 16 30 16 30 16 30 31 32 31 -171.4804 12.7802 6.764 -168.9754 179.6075 1.1965 1.3374 -177.0736 94.8607 -144.2218 -26.5187 -86.7639 34.1536 151.8567 176.7436 -7.1754 -2.7173 173.3637 177.3646 -4.1947 -3.1649 175.2758 -55.7209 -179.1413 66.1803 64.649 -58.7715 -173.4498 -174.0232 62.5564 -52.122 -175.6222 62.8511 -53.7292 65.9703 -55.5563 -172.1366 -60.8093 177.6641 61.0837 -83.6165 92.0449 37.1948 -147.1438 161.5581 -22.7806 79.4282 -96.5166 -39.5896 144.4656 -164.1424 19.9128 -56.288 65.0825 -176.0826 66.6096 -172.0199 -53.185 -176.0111 -54.6406 64.1943 -60.5659 61.353 -179.5027 60.09 -177.9911 -58.8468 178.8015 -59.2796 59.8647 -114.4704 66.6111 126.7332 -52.1853 4.3557 -174.5628 -178.7716 1.196 0.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,11,12,15,7,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)(5,6)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s4;s14;s15;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s5;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631014 0.000000 4.646249 4.576604 0.000000 2.328025 4.061174 2.335055 0.000000 4.007398 2.293984 2.284996 2.364442 0.000000 2.413978 2.423122 4.110562 2.465261 2.440035 0.000000 3.230733 3.204581 4.584183 3.144435 3.162923 1.539479 0.000000 2.771537 2.800692 5.524136 3.753878 3.712418 1.536782 2.505034 0.000000 1.232269 3.663620 3.625586 1.404188 2.803735 1.527612 2.470770 2.507620 0.000000 3.637935 1.230064 3.589911 2.843626 1.385130 1.519940 2.465998 2.494992 2.551138 0.000000 3.105823 4.557625 5.609165 3.792547 4.507954 2.514103 1.512014 2.954238 2.900143 3.823396 0.000000 3.149596 3.058358 5.761152 4.136450 4.010237 2.514097 3.857291 1.512848 3.034751 2.937334 4.374255 0.000000 3.608530 3.597684 1.233829 1.408424 1.393110 2.885056 3.502450 4.292149 2.492728 2.492937 4.558979 4.598484 0.000000 2.787698 5.508564 2.780428 1.458151 3.690921 3.802147 4.322165 4.951563 2.448800 4.297789 4.618847 5.240581 2.446368 0.000000 3.463190 6.286333 3.462541 2.403289 4.486818 4.393260 4.398063 5.613455 3.205705 5.059088 4.420981 6.220694 3.269879 1.492523 0.000000 3.771200 7.275440 4.796590 3.478227 5.675968 5.144018 5.026390 6.157858 3.907521 6.063125 4.637119 6.820675 4.532850 2.498588 1.337830 0.000000 3.654423 3.592785 3.939511 2.896958 2.923893 2.186299 1.097598 3.472215 2.734420 2.716066 2.134919 4.684863 3.042150 3.975179 3.855926 4.619504 0.000000 4.197213 3.008538 5.265024 4.106088 3.568485 2.181765 1.097593 2.761066 3.441352 2.683232 2.143882 4.141502 4.221682 5.360876 5.442844 6.085613 1.754619 0.000000 2.534506 3.879251 6.145869 4.109626 4.572902 2.199017 2.810872 1.095276 2.725338 3.467408 2.657402 2.108829 4.922188 5.090719 5.606292 5.913705 3.820763 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3.366740 5.147942 5.028618 6.425907 3.261627 1.517162 0.000000 3.818588 7.315685 4.715007 3.530977 5.655350 5.278798 5.202491 6.386584 4.013275 6.090349 5.087726 7.053310 4.505258 2.533665 1.355490 0.000000 3.540466 3.486790 4.240546 3.076494 3.067161 2.212434 1.108516 3.539919 2.722088 2.698466 2.178750 4.798769 3.277017 4.166497 4.116527 4.668427 0.000000 4.186822 2.748686 5.443590 4.230298 3.595270 2.175738 1.106726 2.831296 3.452083 2.565210 2.182354 4.231265 4.341961 5.531190 5.753227 6.267251 1.781336 0.000000 2.571930 3.956794 6.163759 4.111595 4.573256 2.163253 2.820015 1.102780 2.710722 3.470143 2.748725 2.173461 4.918694 5.131220 5.871746 6.157406 3.809259 3.230974 0.000000 3.908786 2.660999 6.188428 4.633554 4.117892 2.161513 2.740515 1.105217 3.473141 2.744283 3.310825 2.180918 4.951558 5.960666 6.712024 7.238183 3.758838 2.529560 1.790235 0.000000 2.535504 5.141853 5.832578 3.789085 4.923020 2.907989 2.206823 3.430274 2.785675 4.298268 1.103091 4.732741 4.783772 4.381738 4.328123 4.208796 2.588920 3.113334 2.890559 3.926671 0.000000 3.525025 4.706949 6.793384 4.848062 5.306525 2.970186 2.202971 2.846073 3.611586 4.265295 1.103316 4.316988 5.614787 5.771322 5.943421 5.966939 3.106270 2.513196 2.277712 2.884054 1.784646 0.000000 4.174882 5.180620 6.554680 4.915283 5.380923 3.586173 2.171087 4.135559 4.056121 4.640529 1.105399 5.645327 5.545969 5.706226 5.444840 5.393189 2.459175 2.535608 3.807259 4.171721 1.788495 1.781768 0.000000 2.888335 4.046855 5.418958 3.718739 4.138355 2.879519 4.367580 2.201933 2.823785 3.476307 4.864909 1.105432 4.344066 4.626244 5.890680 6.493500 5.038826 4.837537 2.533187 3.108912 4.756942 4.715245 5.959922 0.000000 4.134788 2.795879 5.461266 4.303394 3.640584 2.888308 4.327373 2.203930 3.574835 2.761099 5.213018 1.104835 4.395442 5.546823 6.744851 7.542167 5.013929 4.408155 3.103738 2.538562 5.460157 5.042612 6.209442 1.797955 0.000000 4.158852 4.140215 6.826268 5.195019 5.107818 3.545124 4.776925 2.184357 4.104253 4.062633 5.163259 1.104554 5.678939 6.260116 7.403025 7.932003 5.685651 4.906461 2.504641 2.519109 5.337896 4.670179 6.200255 1.780335 1.780616 0.000000 5.096121 2.514291 2.502028 3.294460 1.025520 3.424878 4.109677 4.554175 3.849166 2.083719 5.596638 4.746293 2.063872 4.538026 5.234637 6.452128 3.802077 4.211111 5.473393 4.791807 5.874534 6.171121 6.168948 4.918092 4.156214 5.773328 0.000000 3.710216 5.996323 2.429613 2.104375 3.918103 4.615453 5.389309 5.714877 3.326070 4.796668 6.032949 5.750532 2.559363 1.103182 2.166085 3.284041 4.969516 6.303266 5.953286 6.644371 5.451784 6.766538 6.718121 5.047078 5.860661 6.751423 4.524150 0.000000 2.329838 6.061884 3.787052 2.099517 4.443377 4.088167 4.827527 4.916622 2.557648 4.828781 5.062664 5.065022 3.325154 1.100844 2.170637 2.666649 4.667176 5.863949 4.844632 5.949256 4.281185 5.665766 5.836586 4.274395 5.508325 5.936933 5.308265 1.805736 0.000000 4.394615 6.406028 2.995877 2.882783 4.403641 4.960844 4.950103 6.368572 3.943525 5.231419 5.432882 6.974937 3.181796 2.227455 1.098927 2.134763 4.132416 5.857389 6.502707 7.106536 4.895651 6.429706 5.718069 6.539919 7.157426 8.006597 4.966644 2.543310 3.126228 0.000000 4.771125 8.026811 5.383596 4.444003 6.386555 6.059599 5.741347 7.218472 4.926070 6.838851 5.532500 8.004173 5.275645 3.534634 2.142262 1.095873 5.098061 6.756157 6.965597 7.994245 4.699809 6.467730 5.629278 7.507490 8.487134 8.880803 7.124795 4.197701 3.759335 2.485451 0.000000 3.460307 7.573967 5.353178 3.798325 6.083134 5.345088 5.387981 6.227719 3.992511 6.350566 5.062525 6.822215 4.988661 2.789909 2.143777 1.096715 5.065407 6.488277 5.845935 7.144448 4.054612 5.794575 5.474824 6.183886 7.438336 7.601627 6.963182 3.613385 2.464762 3.118599 1.869290 0.000000 0.7119472 0.4427275 0.3558467 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7735 LenP2D= 25899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.20D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.490770112951 -762.098694203582 0.392075909368 -762.808548578287 -0.709854374705 -762.981063153671 -0.172514575384 -762.989705206142 -0.008642052471 -762.991086040621 -0.001380834479 -762.991285192712 -0.000199152091 -762.991311421984 -0.000026229272 -762.991315251557 -0.000003829572 -762.991373050039 -0.000057798482 -762.991372837438 0.000000212601 -762.991373415907 -0.000000578469 -762.991373481466 -0.000000065559 -762.991373528549 -0.000000047083 -762.991373532354 -0.000000003805 -762.991373532423 -0.000000000069 -762.991373532433 -0.000000000010 -762.991373532457 -0.000000000023 -762.991373532 18 7.603910619704e+02 -4.181068546087e+03 1.457495366155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.85483798e-01 4.11040598e-01 -4.60045708e-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 8 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 -0.017290663 0.023671717 0.018453803 0.035651834 -0.015286052 -0.006706179 -0.025296954 -0.022925036 -0.001386164 0.000053985 -0.006435943 0.008265534 0.005011312 -0.008307242 -0.002217187 0.012239327 0.006178809 0.006137173 -0.006570324 -0.000564100 -0.010585847 0.003669607 0.000173326 0.006510977 0.022980719 -0.022323640 -0.016452537 -0.023579677 0.019852750 0.002644777 -0.005766885 0.014053904 -0.016664866 0.011039482 -0.000108871 0.015160068 0.016397323 0.017987514 0.000718597 -0.015841298 -0.001835940 0.005842636 -0.003965067 -0.001728397 -0.003539806 -0.006091120 0.009993154 -0.000970933 -0.004789247 -0.005220803 -0.002243914 0.006750895 -0.002349298 0.000896727 -0.007039976 0.002059680 -0.003461765 0.001623262 -0.003117494 -0.006212185 -0.003602342 0.000711035 0.005673369 0.003260249 0.002852290 0.004200214 -0.001428123 0.002366746 -0.006889775 -0.006212272 0.001519072 0.003417542 0.002893960 -0.005980614 -0.001818184 0.004027756 0.003417780 0.004546833 -0.000673337 -0.008348408 -0.001501900 0.002942923 -0.007865495 0.000309985 0.002849798 0.004654569 0.001488486 0.002085335 -0.007275832 -0.005116422 -0.005111387 0.004411180 -0.004438799 -0.000219094 0.005769638 0.005939742 0.035651834 0.010015553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.007885226967 -763.007890688339 -0.000005461372 -763.007890662850 0.000000025489 -763.007890702479 -0.000000039629 -763.007890709016 -0.000000006537 -763.007890709663 -0.000000000647 -763.007890709878 -0.000000000215 -763.007890709841 0.000000000037 -763.007890710 8 7.593714876636e+02 -4.130477785431e+03 1.432904236417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85912 0.97412 0.86891 1.26402 1.08246 1.02805 0.40836 0.27047 0.33628 1.13253 0.85913 0.97603 0.86008 1.06067 1.29882 1.01327 0.23528 0.42009 0.35522 1.13253 0.85916 0.97549 0.85709 1.17413 1.12831 1.07445 0.34352 0.30109 0.38888 1.15926 0.83092 0.82778 0.72388 0.98429 0.97268 1.11650 0.13782 0.04550 0.39133 1.15918 0.83103 0.83146 0.72535 0.97937 1.00857 1.13732 0.05869 0.19868 0.44382 1.17434 0.81384 0.72455 0.57797 0.86675 0.86231 0.86892 0.00262 -0.00683 0.00967 1.17434 0.81411 0.72479 0.65558 0.93904 0.88080 0.81697 0.20261 0.08454 0.10710 1.17428 0.81423 0.72271 0.66477 0.88058 0.90633 0.87607 0.13302 0.16331 0.07698 1.17457 0.81390 0.78847 0.30246 0.87666 0.82387 0.76771 0.07584 0.04006 0.13331 1.17456 0.81390 0.79079 0.28113 0.84037 0.90072 0.72941 0.03549 0.15399 0.16298 1.17422 0.81435 0.72252 0.70507 0.93301 0.85367 0.92818 0.23358 0.12472 0.21596 1.17422 0.81434 0.72124 0.71009 0.92306 0.91886 0.87035 0.22193 0.22145 0.14662 1.17445 0.81442 0.79477 0.13931 0.85290 0.86181 0.79085 0.09557 0.13366 0.15873 1.17430 0.81419 0.73595 0.69160 0.74378 0.99624 0.90871 0.04055 0.19828 0.12829 1.17449 0.81417 0.76285 0.44040 0.80524 0.91955 0.84761 0.12450 0.03827 0.10084 1.17448 0.81427 0.75874 0.59114 0.82071 0.90601 0.87377 0.22907 0.13196 0.25271 0.51361 0.27203 0.51058 0.24103 0.51171 0.24730 0.51078 0.26253 0.50835 0.23717 0.51183 0.26000 0.50922 0.27166 0.51056 0.26148 0.51072 0.25560 0.51022 0.26709 0.48040 0.15609 0.50689 0.23746 0.50671 0.24810 0.51312 0.23847 0.51233 0.26861 0.51135 0.26043 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 O 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 -0.224317 -0.211126 -0.234648 -0.189965 -0.373455 0.105866 -0.399871 -0.412277 0.203165 0.116654 -0.705280 -0.722165 0.183536 -0.431887 -0.027934 -0.552869 0.214361 0.248385 0.240993 0.226689 0.254483 0.228170 0.219122 0.227961 0.233681 0.222690 0.363513 0.255659 0.245182 0.248410 0.219059 0.228218 0.00000 -2.62072353e-01 4.97292073e-01 -3.15024114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6661 1.2640 -0.8007 1.6378 -101.2093 -101.5535 -92.8550 -0.7266 3.1511 -3.5866 -2.6701 -3.0142 5.6843 -0.7266 3.1511 -3.5866 -33.4733 -18.7469 2.1815 21.1313 28.8640 8.5894 -3.4600 -9.5401 -7.4790 -1.9063 -2654.1544 -1373.4919 -697.3407 -23.2674 107.8482 -122.5585 46.2083 10.9252 30.9700 -661.1925 -523.5365 -338.0891 -1.9555 6.6901 -4.3573 0 -763.0078907 9.116E-9 1.816E-5 -1.985117,-2.2410118,4.2261288,-0.5401939,2.3427768,-2.6665553 C01 [X(C11H16N2O3)] -0.2620724 0.4972921 -0.3150241 @ 0.000005391 0.000016508 0.000002890 0.000024388 -0.000008918 -0.000013422 0.000007210 0.000002405 0.000011054 -0.000044630 0.000007268 0.000025493 0.000013166 -0.000013387 0.000028624 0.000007324 0.000042486 -0.000094468 0.000000429 -0.000034921 0.000065547 0.000025148 -0.000005661 0.000043800 0.000018684 -0.000004852 -0.000004835 -0.000036997 0.000016737 0.000012108 -0.000009692 0.000013511 -0.000033201 0.000011297 0.000007151 0.000000135 -0.000002167 -0.000015764 -0.000019579 0.000008916 -0.000009861 -0.000007367 -0.000006462 0.000007975 0.000001661 0.000008627 -0.000015695 0.000012477 -0.000002454 -0.000001124 -0.000000838 -0.000001040 -0.000003533 -0.000014420 -0.000011201 0.000006686 -0.000013916 -0.000001887 -0.000001284 -0.000012638 -0.000008766 -0.000006133 0.000005299 -0.000005187 -0.000002923 0.000007480 0.000001641 -0.000015012 0.000001373 -0.000001473 0.000009190 -0.000004747 -0.000002638 0.000010365 -0.000011121 -0.000004340 0.000012562 -0.000012500 0.000001037 -0.000002243 0.000007277 0.000003359 -0.000002321 0.000006700 0.000005301 0.000009069 -0.000000002 0.000002706 -0.000007622 0.000007366 -0.000004168 -0.000008902 0.000003096 -0.000001519 -0.000001756 0.000000670 208.12929999999994 AuxInfo=1/0/N:16,11,12,15,7,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)(5,6)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s4;s14;s15;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s5;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000024186 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,11,12,15,7,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)(5,6)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s4;s14;s15;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s5;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7588.inp" -scrdir="/scratch/" chk=000024186-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 000024186 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 16 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 15.9949146 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 0 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 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| 0.000308 0.000070 0.084889 0.023404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.172804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.1941446952 192 448 192 60 60 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 32 32 32 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 0 208.12929999999994 AuxInfo=1/0/N:16,11,12,15,7,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)(5,6)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s4;s14;s15;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s5;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.819915 0.000000 4.668414 4.634185 0.000000 2.324672 4.136129 2.347051 0.000000 4.076595 2.310246 2.325791 2.385831 0.000000 2.448695 2.462720 4.212696 2.536005 2.496052 0.000000 3.198215 3.124116 4.848201 3.341151 3.302287 1.594008 0.000000 2.881437 2.911752 5.559985 3.781897 3.732349 1.554887 2.594838 0.000000 1.259468 3.751342 3.657209 1.421559 2.825976 1.537996 2.518068 2.537961 0.000000 3.736804 1.258051 3.648595 2.883396 1.404572 1.534735 2.470137 2.529804 2.579815 0.000000 3.192307 4.531318 5.996971 4.149948 4.724547 2.650650 1.540990 3.111192 3.109487 3.899284 0.000000 3.397888 3.346365 5.727188 4.138892 4.035966 2.598341 3.995957 1.543243 3.128576 3.066960 4.589866 0.000000 3.629766 3.639718 1.258914 1.410322 1.408100 2.958265 3.716774 4.308610 2.505487 2.524621 4.890338 4.574756 0.000000 2.783679 5.632936 2.790502 1.499455 3.751759 3.906987 4.539913 5.019940 2.511603 4.382158 5.024917 5.276075 2.480978 0.000000 3.559754 6.383684 3.365387 2.493911 4.506873 4.609375 4.738480 5.870095 3.366740 5.147943 5.028619 6.425907 3.261628 1.517162 0.000000 3.818587 7.315685 4.715007 3.530977 5.655349 5.278798 5.202491 6.386584 4.013275 6.090349 5.087726 7.053309 4.505258 2.533665 1.355489 0.000000 3.540466 3.486790 4.240546 3.076494 3.067161 2.212433 1.108516 3.539918 2.722087 2.698466 2.178750 4.798769 3.277017 4.166497 4.116528 4.668427 0.000000 4.186822 2.748686 5.443590 4.230297 3.595269 2.175737 1.106726 2.831296 3.452083 2.565210 2.182354 4.231265 4.341961 5.531190 5.753227 6.267250 1.781335 0.000000 2.571931 3.956794 6.163759 4.111595 4.573256 2.163253 2.820015 1.102780 2.710722 3.470143 2.748724 2.173461 4.918694 5.131220 5.871747 6.157405 3.809259 3.230974 0.000000 3.908786 2.660999 6.188428 4.633554 4.117893 2.161513 2.740515 1.105216 3.473141 2.744283 3.310825 2.180918 4.951558 5.960666 6.712024 7.238182 3.758838 2.529560 1.790234 0.000000 2.535504 5.141853 5.832578 3.789085 4.923020 2.907988 2.206823 3.430274 2.785675 4.298268 1.103091 4.732741 4.783773 4.381738 4.328124 4.208796 2.588919 3.113334 2.890558 3.926670 0.000000 3.525025 4.706949 6.793384 4.848061 5.306525 2.970186 2.202971 2.846073 3.611586 4.265295 1.103316 4.316988 5.614787 5.771322 5.943421 5.966938 3.106270 2.513197 2.277712 2.884054 1.784646 0.000000 4.174881 5.180620 6.554680 4.915282 5.380922 3.586172 2.171086 4.135558 4.056121 4.640528 1.105399 5.645326 5.545968 5.706226 5.444840 5.393189 2.459174 2.535607 3.807258 4.171720 1.788495 1.781767 0.000000 2.888335 4.046856 5.418958 3.718738 4.138356 2.879519 4.367580 2.201934 2.823785 3.476307 4.864909 1.105432 4.344067 4.626244 5.890680 6.493499 5.038825 4.837537 2.533188 3.108912 4.756942 4.715245 5.959921 0.000000 4.134789 2.795880 5.461266 4.303394 3.640584 2.888309 4.327373 2.203930 3.574835 2.761098 5.213017 1.104834 4.395442 5.546823 6.744851 7.542167 5.013929 4.408155 3.103738 2.538562 5.460156 5.042613 6.209442 1.797955 0.000000 4.158852 4.140215 6.826268 5.195018 5.107819 3.545124 4.776926 2.184357 4.104253 4.062633 5.163258 1.104555 5.678939 6.260115 7.403025 7.932002 5.685650 4.906462 2.504641 2.519109 5.337896 4.670179 6.200255 1.780335 1.780616 0.000000 5.096121 2.514292 2.502027 3.294460 1.025520 3.424879 4.109677 4.554175 3.849166 2.083719 5.596638 4.746292 2.063871 4.538026 5.234637 6.452128 3.802077 4.211111 5.473393 4.791808 5.874534 6.171121 6.168948 4.918092 4.156214 5.773328 0.000000 3.710216 5.996323 2.429613 2.104375 3.918103 4.615453 5.389310 5.714877 3.326070 4.796668 6.032950 5.750532 2.559363 1.103182 2.166085 3.284041 4.969516 6.303266 5.953286 6.644371 5.451784 6.766538 6.718121 5.047078 5.860661 6.751423 4.524150 0.000000 2.329838 6.061885 3.787052 2.099517 4.443377 4.088167 4.827527 4.916623 2.557648 4.828782 5.062664 5.065022 3.325155 1.100844 2.170637 2.666649 4.667176 5.863949 4.844632 5.949256 4.281186 5.665766 5.836586 4.274395 5.508325 5.936933 5.308265 1.805736 0.000000 4.394614 6.406027 2.995878 2.882783 4.403640 4.960843 4.950102 6.368572 3.943524 5.231418 5.432881 6.974936 3.181796 2.227454 1.098927 2.134763 4.132416 5.857388 6.502706 7.106535 4.895651 6.429706 5.718069 6.539918 7.157425 8.006596 4.966643 2.543310 3.126228 0.000000 4.771124 8.026811 5.383597 4.444003 6.386555 6.059598 5.741347 7.218472 4.926070 6.838851 5.532500 8.004173 5.275645 3.534634 2.142263 1.095873 5.098061 6.756157 6.965596 7.994244 4.699809 6.467730 5.629278 7.507490 8.487134 8.880803 7.124795 4.197701 3.759335 2.485451 0.000000 3.460307 7.573967 5.353179 3.798325 6.083134 5.345087 5.387981 6.227719 3.992511 6.350566 5.062525 6.822214 4.988661 2.789909 2.143777 1.096715 5.065406 6.488277 5.845935 7.144447 4.054612 5.794574 5.474823 6.183886 7.438336 7.601627 6.963182 3.613385 2.464762 3.118598 1.869290 0.000000 C11H16N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,11,12,15,7,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)(5,6)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s4;s14;s15;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s5;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7119471 0.4427275 0.3558467 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= 8256 NPrTT= 42000 LenC2= 7735 LenP2D= 25899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.20D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.512852336597 -761.976509092093 0.536343244504 -762.681745292232 -0.705236200139 -763.002821859631 -0.321076567399 -763.006321329408 -0.003499469776 -763.007574831058 -0.001253501650 -763.007712494119 -0.000137663061 -763.007777551388 -0.000065057269 -763.007789830775 -0.000012279387 -763.007875107604 -0.000085276829 -763.007874146857 0.000000960747 -763.007875797830 -0.000001650973 -763.007875816169 -0.000000018339 -763.007875872556 -0.000000056388 -763.007875880402 -0.000000007846 -763.007875880576 -0.000000000174 -763.007875880622 -0.000000000046 -763.007875880611 0.000000000012 -763.007875881 18 7.593716295034e+02 -4.130477650968e+03 1.432904000889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.58D+02 7.45D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 1.37D+02 2.10D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.88D-01 9.84D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 4.45D-04 1.67D-03. 60 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 6.04D-08 1.72D-05. 7 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 5.34D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 9.38D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.618 -2.030 148.252 -0.465 -4.055 108.243 276.248 4.827 296.708 9.783 -31.993 178.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094.100S 2017-04-28T16:26:05.000+02:00 -18.77468 -18.77270 -18.77266 -14.07760 -14.07211 -10.06848 -10.03899 -10.03628 -9.95750 -9.95179 -9.92674 -9.92022 -9.90839 -9.90657 -9.89397 -9.88737 -1.01276 -0.98477 -0.98257 -0.89792 -0.86816 -0.77282 -0.72801 -0.69221 -0.66677 -0.65464 -0.62228 -0.60229 -0.56747 -0.56094 -0.53315 -0.51669 -0.49358 -0.45983 -0.44489 -0.42613 -0.41988 -0.41371 -0.40804 -0.40476 -0.39426 -0.39009 -0.38649 -0.37120 -0.35711 -0.35194 -0.34850 -0.34041 -0.33346 -0.32455 -0.32013 -0.31075 -0.30417 -0.29474 -0.26753 -0.26568 -0.25535 -0.25003 -0.24158 -0.22418 -0.09658 -0.06185 -0.04283 -0.00850 0.04935 0.07211 0.07868 0.08594 0.09617 0.10443 0.10814 0.10867 0.11918 0.12451 0.12982 0.13585 0.14085 0.14460 0.15094 0.15265 0.15942 0.16276 0.16599 0.17438 0.18119 0.18289 0.18657 0.20083 0.20688 0.21486 0.22385 0.23442 0.24182 0.24602 0.25490 0.26228 0.27391 0.27841 0.29371 0.29639 0.30184 0.30810 0.31893 0.33353 0.34091 0.34335 0.35074 0.35860 0.36365 0.38004 0.39048 0.40449 0.41569 0.42100 0.42850 0.43285 0.44588 0.46520 0.47915 0.48675 0.49530 0.49776 0.50748 0.52300 0.52864 0.55301 0.56353 0.56787 0.58466 0.61313 0.62922 0.64736 0.65807 0.70284 0.72412 0.72964 0.74970 0.78243 0.79715 0.80835 0.82749 0.86011 0.86620 0.86981 0.87382 0.90014 0.91444 0.93701 0.94615 0.95670 0.97626 1.01227 1.01850 1.03567 1.05693 1.06709 1.08439 1.09249 1.10925 1.12420 1.13860 1.14979 1.15949 1.17446 1.18319 1.20188 1.26066 1.28186 1.32701 1.36467 1.39170 1.43456 1.51946 1.67582 1.72331 1.76019 22.31985 22.39121 22.40828 22.48661 22.57249 22.57525 22.59020 22.64916 22.65205 22.67202 22.67930 31.44914 31.48815 41.52195 41.54602 41.56636 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 O 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 -0.224505 -0.211073 -0.234669 -0.190382 -0.373281 0.105602 -0.399844 -0.412335 0.203956 0.116516 -0.705296 -0.722036 0.183536 -0.431847 -0.027772 -0.552970 0.214349 0.248400 0.241000 0.226710 0.254466 0.228191 0.219130 0.227925 0.233639 0.222662 0.363528 0.255658 0.245117 0.248324 0.219071 0.228227 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.224505 -0.211073 -0.234669 -0.190382 -0.009753 0.105602 0.062905 0.055376 0.203956 0.116516 -0.003509 -0.037810 0.183536 0.068928 0.220552 -0.105671 0.00000 2.13211091e-01 -5.42726645e-01 -2.74061385e-01 1.57617552e+02 -2.02969580e+00 1.48252444e+02 -4.65145695e-01 -4.05543581e+00 1.08242682e+02 -15.7853 -0.0002 0.0005 0.0006 2.8441 6.4081 24.8402 35.9110 44.7202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6417 35.8258 44.6161 76.0649 79.0866 104.9790 150.5295 157.0557 167.1160 175.6339 203.9705 212.3852 255.4986 288.9399 307.9417 323.4215 343.4916 374.8264 390.4512 410.1248 445.7163 464.0128 478.7063 566.4416 640.0773 658.7196 661.4007 697.5630 707.5439 733.8907 769.1951 774.5106 782.2919 839.8162 897.9201 926.9269 936.5578 946.6144 963.8722 989.3388 1011.3039 1034.2238 1052.6333 1073.7997 1079.9945 1094.5976 1139.8321 1157.0370 1183.4054 1196.6419 1273.7971 1285.0841 1289.8307 1308.2124 1318.3980 1330.1352 1336.0670 1346.7394 1373.6229 1378.4989 1393.9072 1398.4263 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