Gaussian 09 GINC-KIMIK2076 CBGUSER 000012897 EM64L-G09RevD.01 21-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 244.1613999999999 0 1 AuxInfo=1/0/N:11,15,16,7,19,17,18,13,14,8,9,10,12,6,4,5,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s5;s13;s14;s17s18;s7;s7;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27441.inp" -scrdir="/scratch/" chk=000012897.chk nprocshared=4 mem=3GB #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 000012897 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R36 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 9 10 12 9 12 15 10 12 16 7 8 9 10 11 20 21 13 14 22 23 24 17 25 18 26 27 28 29 30 31 32 19 33 19 34 35 1.2326 1.2315 1.2351 1.4051 1.4134 1.4593 1.4006 1.4119 1.4582 1.5465 1.5451 1.5315 1.533 1.513 1.0981 1.0983 1.3885 1.3885 1.0926 1.0918 1.0967 1.3949 1.0847 1.3949 1.0848 1.0943 1.0929 1.0946 1.0943 1.0945 1.0932 1.3949 1.0861 1.3949 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 12 7 7 7 8 8 9 6 6 6 11 11 20 6 6 13 1 1 4 2 2 5 7 7 7 22 22 23 3 3 4 8 8 17 8 8 18 4 4 4 27 27 28 5 5 5 30 30 31 13 13 19 14 14 19 17 17 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 12 15 15 12 16 16 8 9 10 9 10 10 11 20 21 20 21 21 13 14 14 4 6 6 5 6 6 22 23 24 23 24 24 4 5 5 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 125.4615 117.0266 117.5105 124.7261 118.0139 116.9521 107.4706 107.8342 108.9224 112.1135 109.8678 110.5155 111.0643 111.0306 110.8593 108.9909 108.7519 105.9831 119.5467 119.541 120.9123 123.9178 121.8398 114.1251 124.2054 122.4002 113.3523 113.7905 114.0772 108.6656 107.7001 106.0825 105.9486 122.8167 122.5149 114.6292 119.5507 122.463 117.9792 119.5433 122.8549 117.589 109.833 112.0814 108.0499 109.0363 108.4173 109.3503 109.7028 108.3087 111.5854 108.5533 109.1992 109.4367 119.9924 120.0335 119.9736 119.9982 120.0338 119.9674 120.0031 120.0 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 15 9 9 15 15 9 9 9 12 12 12 12 12 16 16 10 10 16 16 10 10 10 12 12 12 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 14 14 6 6 13 13 8 8 25 25 8 8 26 26 13 13 33 33 14 14 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 9 9 9 9 12 12 12 12 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 1 6 1 6 3 5 3 5 27 28 29 27 28 29 2 6 2 6 3 4 3 4 30 31 32 30 31 32 11 20 21 11 20 21 11 20 21 13 14 13 14 13 14 1 4 1 4 1 4 2 5 2 5 2 5 22 23 24 22 23 24 22 23 24 17 25 17 25 18 26 18 26 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -172.3483 11.534 8.1029 -168.0148 -169.4243 12.801 10.1225 -167.6522 -43.8282 -165.1938 74.2566 136.5862 15.2206 -105.329 158.318 -23.9985 -15.1 162.5835 176.299 -5.9188 -10.2196 167.5626 -138.1604 103.5136 -17.0074 47.9063 -70.4197 169.0594 -178.6601 59.8943 -57.6349 60.2872 -61.1584 -178.6876 -59.678 178.8763 61.3471 -88.3254 91.6999 29.9985 -149.9762 153.3011 -26.6736 24.928 -158.8642 -93.1802 83.0276 143.8823 -39.9099 -18.2162 164.0528 99.2568 -78.4742 -136.5081 45.761 -60.6356 63.4843 -178.5713 61.9971 -173.8831 -55.9386 177.1075 -58.7727 59.1718 -179.9793 1.0104 -0.0049 -179.0153 179.9883 -1.347 0.0139 178.6786 0.0002 -179.7633 179.0547 -0.7089 -0.0183 179.6886 -178.7526 0.9542 -0.0047 -179.8807 179.7591 -0.117 0.0137 179.8898 -179.6933 0.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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= 10731 NPrTT= 55062 LenC2= 9985 LenP2D= 33057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.58D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00077 0.00333 0.00538 0.00568 0.00659 0.00967 0.01337 0.01435 0.01527 0.01546 0.02144 0.02156 0.02157 0.02162 0.02166 0.02200 0.02234 0.02241 0.02681 0.03413 0.04070 0.04198 0.04815 0.05548 0.05786 0.05835 0.07330 0.07591 0.07643 0.07702 0.07762 0.08115 0.08696 0.12361 0.14971 0.15085 0.15560 0.15729 0.15833 0.15990 0.16000 0.16002 0.16008 0.16013 0.16035 0.16092 0.16193 0.16270 0.16672 0.18037 0.21871 0.21953 0.22105 0.23627 0.23908 0.24489 0.24758 0.25054 0.25622 0.25730 0.26890 0.28136 0.28740 0.29473 0.30262 0.33381 0.33813 0.33941 0.34060 0.34165 0.34293 0.34313 0.34358 0.34459 0.34596 0.34683 0.34871 0.35004 0.35253 0.35273 0.35365 0.35549 0.36695 0.37100 0.37242 0.40900 0.41897 0.42460 0.42799 0.44241 0.45087 0.46318 0.46410 0.48513 0.49771 0.82452 0.87914 0.89441 RFO step: Lambda=-1.98709705D-08. 1 2 0.00062238 0.00000066 0.00000064 0.00000008 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 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.38207 2.38152 2.37816 2.66271 2.67972 2.80389 2.66989 2.67287 2.80462 2.95408 2.96520 2.90428 2.91077 2.91425 2.08643 2.08585 2.67974 2.68286 2.08704 2.08728 2.08761 2.67055 2.06829 2.66741 2.06970 2.08272 2.07590 2.08205 2.08120 2.08234 2.07664 2.66858 2.07055 2.67085 2.07050 2.07022 2.17507 2.04906 2.05813 2.17717 2.08123 2.02376 1.89742 1.91664 1.92182 1.89264 1.86828 1.96513 1.99710 1.86654 1.87052 1.92070 1.92001 1.88490 2.12018 2.08581 2.07500 2.09231 2.13972 2.04856 2.10730 2.13272 2.04048 1.94446 1.94524 1.91631 1.90548 1.87446 1.87526 2.13309 2.11440 2.03435 2.10148 2.10340 2.07804 2.10294 2.09304 2.08720 1.91862 1.88401 1.91290 1.92862 1.89126 1.92857 1.91315 1.92503 1.87377 1.89484 1.93491 1.92233 2.10285 2.08452 2.09580 2.10156 2.08509 2.09653 2.08246 2.10013 2.10059 -3.00998 0.20689 0.08444 -2.98188 -3.09982 0.09690 0.08917 -2.99729 -1.08475 3.09359 0.99217 2.01291 -0.09193 -2.19335 2.97600 -0.24255 -0.11474 2.94989 3.11903 -0.07707 -0.07191 3.01518 -2.14837 2.04941 -0.04529 1.03969 -1.04572 -3.14041 -3.13165 1.01983 -0.99791 1.08344 -1.04827 -3.06601 -1.09002 3.06145 1.04371 -1.72925 1.34034 0.35391 -2.85968 2.47839 -0.73521 0.57702 -2.64205 -1.49403 1.57009 2.72520 -0.49387 -0.56509 2.65467 1.49460 -1.56883 -2.71037 0.50939 -1.06337 1.06976 -3.13766 1.03852 -3.11154 -1.03577 3.11327 -1.03678 1.03899 3.08380 -0.03257 0.01378 -3.10259 -3.08382 0.05211 -0.01236 3.12357 -0.00519 -3.14092 3.11154 -0.02419 0.00232 -3.14140 -3.13363 0.00583 -0.00501 3.14124 3.13068 -0.00626 0.00643 -3.13981 -3.13302 0.00392 0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00004 -0.00004 0.00007 0.00006 0.00001 -0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00010 -0.00014 -0.00013 -0.00017 -0.00003 -0.00005 0.00000 -0.00002 0.00132 0.00129 0.00135 0.00129 0.00127 0.00132 0.00003 -0.00001 0.00013 0.00009 0.00011 0.00013 0.00001 0.00003 -0.00072 -0.00074 -0.00072 -0.00063 -0.00065 -0.00062 0.00019 0.00017 0.00017 0.00021 0.00020 0.00019 0.00016 0.00014 0.00014 -0.00011 -0.00003 -0.00014 -0.00005 -0.00008 0.00000 0.00017 0.00021 0.00020 0.00024 0.00019 0.00023 -0.00018 -0.00014 -0.00021 -0.00017 -0.00019 -0.00015 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00006 0.00008 -0.00002 -0.00001 -0.00006 0.00003 0.00002 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00009 -0.00009 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00003 -0.00007 0.00000 0.00001 0.00000 -0.00003 -0.00008 -0.00007 0.00005 0.00005 0.00006 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00003 -0.00002 -0.00002 0.00005 0.00011 -0.00002 0.00001 0.00003 -0.00010 -0.00002 -0.00001 0.00002 0.00007 -0.00002 -0.00002 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0.00005 0.00006 0.00002 0.00004 -0.00002 0.00002 -0.00012 -0.00008 0.00004 0.00000 0.00003 -0.00001 -0.00005 -0.00001 -0.00009 -0.00005 -0.00002 -0.00001 0.00003 0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00008 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00004 0.00009 -0.00003 0.00000 0.00003 -0.00012 0.00004 -0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00009 -0.00007 -0.00001 0.00003 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00010 -0.00001 0.00008 0.00012 0.00005 -0.00015 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00026 -0.00010 0.00009 0.00014 0.00030 -0.00022 -0.00005 0.00226 0.00217 0.00230 0.00258 0.00250 0.00263 0.00008 0.00010 -0.00006 -0.00004 -0.00005 -0.00022 0.00008 -0.00008 0.00040 0.00041 0.00038 0.00028 0.00028 0.00026 0.00006 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00002 0.00022 0.00001 0.00024 0.00000 0.00024 0.00031 0.00011 0.00020 0.00000 0.00031 0.00011 -0.00002 -0.00006 0.00002 -0.00002 -0.00001 -0.00004 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 -0.00010 -0.00015 -0.00014 -0.00015 0.00009 0.00013 -0.00014 -0.00010 -0.00011 0.00009 0.00013 0.00032 0.00005 0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00022 -0.00018 0.00006 0.00001 0.00005 0.00000 -0.00007 -0.00002 -0.00011 -0.00006 2.38204 2.38151 2.37819 2.66273 2.67967 2.80388 2.66989 2.67288 2.80460 2.95403 2.96512 2.90430 2.91082 2.91429 2.08644 2.08585 2.67974 2.68287 2.08703 2.08728 2.08760 2.67054 2.06830 2.66738 2.06970 2.08268 2.07588 2.08209 2.08121 2.08234 2.07663 2.66858 2.07055 2.67087 2.07050 2.07021 2.17508 2.04911 2.05809 2.17715 2.08121 2.02380 1.89752 1.91661 1.92182 1.89266 1.86816 1.96517 1.99710 1.86655 1.87057 1.92069 1.91998 1.88488 2.12027 2.08574 2.07499 2.09235 2.13970 2.04854 2.10736 2.13268 2.04046 1.94445 1.94524 1.91630 1.90549 1.87447 1.87526 2.13302 2.11443 2.03438 2.10148 2.10339 2.07804 2.10295 2.09300 2.08722 1.91852 1.88400 1.91298 1.92874 1.89131 1.92842 1.91316 1.92501 1.87378 1.89484 1.93488 1.92235 2.10285 2.08453 2.09580 2.10156 2.08509 2.09653 2.08246 2.10013 2.10059 -3.01043 0.20663 0.08434 -2.98178 -3.09969 0.09720 0.08895 -2.99735 -1.08250 3.09576 0.99447 2.01549 -0.08944 -2.19072 2.97608 -0.24245 -0.11480 2.94986 3.11897 -0.07728 -0.07183 3.01510 -2.14797 2.04981 -0.04490 1.03997 -1.04544 -3.14015 -3.13159 1.01989 -0.99786 1.08343 -1.04828 -3.06602 -1.09006 3.06142 1.04367 -1.72927 1.34056 0.35392 -2.85944 2.47838 -0.73498 0.57733 -2.64194 -1.49383 1.57009 2.72550 -0.49376 -0.56512 2.65461 1.49461 -1.56884 -2.71038 0.50935 -1.06349 1.06965 -3.13777 1.03841 -3.11163 -1.03587 3.11312 -1.03693 1.03883 3.08389 -0.03244 0.01364 -3.10269 -3.08393 0.05220 -0.01223 3.12389 -0.00514 -3.14087 3.11155 -0.02417 0.00230 -3.14138 -3.13385 0.00566 -0.00495 3.14124 3.13074 -0.00625 0.00636 -3.13983 -3.13313 0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.004650 0.000622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.275281e-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 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 9 10 12 9 12 15 10 12 16 7 8 9 10 11 20 21 13 14 22 23 24 17 25 18 26 27 28 29 30 31 32 19 33 19 34 35 1.2605 1.2602 1.2585 1.409 1.418 1.4838 1.4128 1.4144 1.4841 1.5632 1.5691 1.5369 1.5403 1.5422 1.1041 1.1038 1.4181 1.4197 1.1044 1.1045 1.1047 1.4132 1.0945 1.4115 1.0952 1.1021 1.0985 1.1018 1.1013 1.1019 1.0989 1.4122 1.0957 1.4134 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 10 10 12 7 7 7 8 8 9 6 6 6 11 11 20 6 6 13 1 1 4 2 2 5 7 7 7 22 22 23 3 3 4 8 8 17 8 8 18 4 4 4 27 27 28 5 5 5 30 30 31 13 13 19 14 14 19 17 17 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 12 15 15 12 16 16 8 9 10 9 10 10 11 20 21 20 21 21 13 14 14 4 6 6 5 6 6 22 23 24 23 24 24 4 5 5 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 124.6224 117.4024 117.9224 124.7424 119.2456 115.9529 108.7144 109.8154 110.1124 108.4402 107.0443 112.5937 114.4256 106.9447 107.1727 110.0478 110.0083 107.9968 121.4775 119.5078 118.8887 119.8808 122.597 117.3737 120.7395 122.1957 116.9111 111.4092 111.4543 109.7963 109.1758 107.3988 107.4442 122.2171 121.146 116.5598 120.4057 120.5158 119.0629 120.4896 119.9222 119.5875 109.9289 107.9456 109.6009 110.5017 108.3613 110.4989 109.6152 110.296 107.359 108.5666 110.8621 110.1413 120.4842 119.4345 120.0805 120.4106 119.4669 120.1224 119.316 120.3288 120.3547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 15 15 9 9 15 15 9 9 9 12 12 12 12 12 16 16 10 10 16 16 10 10 10 12 12 12 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 14 14 6 6 13 13 8 8 25 25 8 8 26 26 13 13 33 33 14 14 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 9 9 9 9 12 12 12 12 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 1 6 1 6 3 5 3 5 27 28 29 27 28 29 2 6 2 6 3 4 3 4 30 31 32 30 31 32 11 20 21 11 20 21 11 20 21 13 14 13 14 13 14 1 4 1 4 1 4 2 5 2 5 2 5 22 23 24 22 23 24 22 23 24 17 25 17 25 18 26 18 26 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -172.4591 11.8539 4.838 -170.849 -177.6069 5.552 5.1089 -171.7323 -62.1518 177.2497 56.8473 115.3311 -5.2675 -125.6699 170.5123 -13.8972 -6.5742 169.0163 178.707 -4.4156 -4.1202 172.7573 -123.0924 117.4223 -2.5947 59.57 -59.9153 -179.9323 -179.4302 58.4318 -57.1761 62.0765 -60.0615 -175.6694 -62.4538 175.4082 59.8002 -99.0786 76.7958 20.2778 -163.8478 142.0011 -42.1245 33.0608 -151.3783 -85.6016 89.9593 156.1423 -28.2968 -32.3775 152.1013 85.6341 -89.8872 -155.2928 29.1859 -60.9268 61.2927 -179.7746 59.5026 -178.278 -59.3453 178.3773 -59.4032 59.5295 176.6886 -1.866 0.7893 -177.7653 -176.69 2.9859 -0.7084 178.9675 -0.2972 -179.9614 178.2782 -1.3859 0.1331 -179.9888 -179.5439 0.3342 -0.287 179.9796 179.375 -0.3584 0.3685 -179.8981 -179.5088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:11,15,16,7,19,17,18,13,14,8,9,10,12,6,4,5,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s5;s13;s14;s17s18;s7;s7;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508462 0.000000 4.655053 4.636395 0.000000 2.329468 3.979681 2.327091 0.000000 4.046671 2.327573 2.322470 2.377921 0.000000 2.420027 2.426874 4.080082 2.465537 2.452378 0.000000 2.742076 2.755201 5.541583 3.739919 3.757373 1.546489 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85915 0.97252 0.86205 1.12306 1.10005 1.17078 0.38503 0.26626 0.32346 1.13248 0.85914 0.97325 0.85856 1.09770 1.20963 1.08635 0.37564 0.38197 0.21045 1.13249 0.85918 0.97487 0.84699 1.04590 1.07095 1.27681 0.35353 0.25065 0.40699 1.15918 0.83096 0.82408 0.70845 1.10565 0.99811 0.99736 0.32753 0.08057 0.15478 1.15916 0.83097 0.82343 0.70541 1.12506 1.01406 0.96710 0.35808 0.11690 0.06923 1.17424 0.81366 0.71894 0.64018 0.86256 0.90904 0.86655 0.02031 0.03651 -0.02342 1.17425 0.81415 0.72536 0.63538 0.90363 0.83576 0.93891 0.12766 0.08394 0.14820 1.17436 0.81376 0.75510 0.37488 0.84924 0.82522 0.92817 -0.07703 0.07263 -0.18238 1.17447 0.81389 0.78515 0.28938 0.79540 0.82867 0.87861 0.15567 0.03813 0.10406 1.17447 0.81386 0.78499 0.30417 0.77839 0.83020 0.89367 0.15417 0.09688 0.06614 1.17416 0.81432 0.72269 0.69344 0.88671 0.91604 0.94048 0.16317 0.21160 0.24440 1.17441 0.81438 0.79183 0.13430 0.80392 0.86403 0.85327 0.13519 0.07370 0.12845 1.17431 0.81396 0.75033 0.54873 0.90278 0.82584 0.92216 0.08023 0.22510 0.17265 1.17431 0.81395 0.75059 0.54712 0.90344 0.81508 0.93267 0.06851 0.17118 0.22203 1.17418 0.81434 0.73511 0.69782 0.94184 0.99350 0.78171 0.20639 0.19172 0.08466 1.17419 0.81435 0.73590 0.69498 0.95616 0.87676 0.88280 0.20313 0.14204 0.13576 1.17438 0.81407 0.75534 0.52108 0.89272 0.80510 0.92758 0.06162 0.15344 0.13495 1.17437 0.81407 0.75516 0.52135 0.89300 0.81155 0.92125 0.06582 0.21622 0.07157 1.17438 0.81411 0.75563 0.52647 0.90824 0.81207 0.90551 0.16547 0.18738 -0.00151 0.51393 0.24965 0.51424 0.25226 0.51583 0.23637 0.51506 0.22653 0.51469 0.26618 0.51951 0.21096 0.52046 0.21897 0.50966 0.22887 0.50786 0.22645 0.51335 0.23756 0.50962 0.22730 0.51336 0.23828 0.50894 0.23219 0.52019 0.24429 0.52021 0.24456 0.52009 0.24280 1.0259 1.3221 0.3634 1.7125 -103.3586 -119.7356 -110.2253 3.7517 0.4578 -4.4719 7.7479 -8.6291 0.8812 3.7517 0.4578 -4.4719 25.4965 -3.1472 35.6496 21.5818 13.2739 10.3487 8.2620 26.9917 -31.3227 4.5020 -2454.7136 -1595.5903 -1429.8991 101.1442 26.3789 12.3628 -11.5758 -33.1815 -23.8505 -723.1491 -599.8986 -505.5239 -35.2961 29.5223 -24.5864 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 0 244.1613999999999 AuxInfo=1/0/N:11,15,16,7,19,17,18,13,14,8,9,10,12,6,4,5,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s5;s13;s14;s17s18;s7;s7;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760105 0.000000 4.655282 4.651491 0.000000 2.311732 4.103530 2.344658 0.000000 4.104356 2.324769 2.329303 2.409378 0.000000 2.457293 2.455475 4.190464 2.517698 2.517670 0.000000 2.865774 2.864733 5.593970 3.785322 3.794019 1.563231 0.000000 3.233833 3.206622 4.765184 3.311649 3.286095 1.569117 2.545553 0.000000 1.260535 3.708466 3.646167 1.409046 2.855423 1.536880 2.536640 2.519870 0.000000 3.714292 1.260247 3.639765 2.857195 1.412847 1.540315 2.544054 2.500312 2.559991 0.000000 3.282360 3.285183 5.856406 4.154817 4.174584 2.610685 1.542155 3.958187 3.093467 3.105040 0.000000 3.628523 3.633832 1.258469 1.418049 1.414423 2.939649 4.337565 3.652637 2.503353 2.504879 4.676849 0.000000 3.162324 4.595824 5.177571 3.559454 4.263018 2.607057 3.481710 1.418057 2.845412 3.749899 4.865594 4.204216 0.000000 4.617216 3.099796 5.510377 4.494692 3.763764 2.583055 3.248940 1.419711 3.834091 2.897228 4.665698 4.486354 2.443703 0.000000 2.731034 5.574836 2.796642 1.483757 3.760164 3.870362 4.984308 4.521318 2.472117 4.336386 5.217139 2.486552 4.385639 5.788647 0.000000 5.578560 2.793441 2.728377 3.745273 1.484143 3.885015 5.024380 4.489655 4.335827 2.499537 5.280971 2.457770 5.523885 4.606165 4.931325 0.000000 4.505423 5.579903 6.186981 4.838930 5.357311 3.905265 4.666322 2.456934 4.250100 4.884583 6.134666 5.344309 1.413194 2.819334 5.556209 6.454657 0.000000 5.620007 4.431921 6.467865 5.561487 4.970136 3.888658 4.494393 2.457956 4.964648 4.266138 5.976240 5.568656 2.821126 1.411531 6.716735 5.691125 2.438485 0.000000 5.582987 5.521654 6.771769 5.711101 5.660677 4.414926 5.089955 2.847302 5.139617 5.100242 6.616081 5.941349 2.452770 2.451469 6.624076 6.533022 1.412153 1.413355 0.000000 2.608839 3.912225 6.183954 4.125323 4.623658 2.160734 1.104094 2.717627 2.733253 3.476146 2.182805 4.940948 3.231107 3.572953 5.115778 5.948869 4.342793 4.600919 4.930776 0.000000 3.914145 2.610617 6.186004 4.621392 4.136548 2.163545 1.103782 2.710373 3.471631 2.742289 2.182067 4.945521 3.827023 2.898477 5.921435 5.164269 4.792525 4.089695 4.909380 1.786172 0.000000 2.722729 3.999513 5.598987 3.757902 4.316664 2.894432 2.200314 4.320959 2.785375 3.526397 1.104414 4.492241 5.004943 5.274680 4.572090 5.517622 6.355976 6.568644 7.040307 2.539784 3.108221 0.000000 4.000509 2.729046 5.603262 4.302413 3.787913 2.897999 2.200977 4.317288 3.519520 2.801224 1.104540 4.499324 5.412686 4.840428 5.466686 4.655544 6.674364 6.218946 7.025695 3.109345 2.539142 1.800310 0.000000 4.060744 4.067888 6.960262 5.216428 5.238076 3.554235 2.180046 4.725250 4.079714 4.093209 1.104714 5.780806 5.579427 5.311562 6.209717 6.282026 6.759557 6.539010 7.185690 2.514529 2.514960 1.780385 1.781005 0.000000 2.443842 5.117562 5.063880 3.176208 4.496436 2.821226 3.648412 2.187464 2.467032 4.116692 4.834180 4.133774 1.094494 3.442455 3.702406 5.869857 2.167429 3.915152 3.435971 3.244771 4.259747 4.733920 5.486009 5.561593 0.000000 5.106960 2.362843 5.633864 4.833398 3.593347 2.770995 3.241811 2.183204 4.214893 2.596516 4.465336 4.611891 3.439159 1.095236 6.242563 4.204871 3.914499 2.172234 3.439681 3.833733 2.651415 5.224401 4.424098 5.073001 4.354280 0.000000 2.713161 5.950249 3.526469 2.128615 4.332049 4.256676 5.093948 5.148566 2.777973 4.775510 5.035983 3.181541 5.072797 6.462538 1.102125 5.504735 6.321424 7.480072 7.426336 5.184787 6.117613 4.209266 5.325562 5.949929 4.303541 6.849183 0.000000 3.805410 5.994930 2.273062 2.100639 3.902962 4.611371 5.849187 5.195517 3.372411 4.784380 6.053937 2.497155 5.104487 6.342271 1.098517 4.810873 6.171193 7.226635 7.157498 6.087834 6.719343 5.448606 6.153115 7.088213 4.526769 6.746729 1.808171 0.000000 2.699208 6.127047 3.582993 2.124205 4.446043 4.133878 5.220749 4.467464 2.735205 4.871803 5.668573 3.240553 3.988173 5.785232 1.101772 5.684102 5.020401 6.536900 6.218574 5.142577 6.150806 5.047599 6.080453 6.597877 3.154584 6.411116 1.787066 1.807850 0.000000 6.086863 3.606498 2.669169 4.094637 2.124386 4.463218 5.759440 4.751417 4.840126 3.234953 6.197562 2.733533 5.627085 4.778817 5.148425 1.101323 6.384468 5.653455 6.401123 6.599722 5.880086 6.408768 5.660480 7.216962 6.019995 4.504040 5.879602 4.872951 5.797244 0.000000 5.952893 3.490576 2.733579 4.037592 2.133420 4.553592 5.594850 5.377370 4.775865 3.209001 5.571762 2.746791 6.369910 5.623151 5.038897 1.101928 7.389084 6.757430 7.565286 6.538583 5.835605 5.679750 4.848929 6.565654 6.582899 5.208445 5.466455 4.798397 5.933039 1.788849 0.000000 6.041435 2.275173 3.803433 4.499541 2.093678 4.027297 4.936048 4.584102 4.811092 2.509539 5.199179 3.360830 5.789069 4.420460 5.807549 1.098909 6.655347 5.509287 6.542084 5.938291 4.851343 5.640113 4.472834 6.094870 6.276233 3.782613 6.333264 5.804513 6.519998 1.811768 1.804376 0.000000 4.909817 6.615310 6.754998 5.376251 6.214438 4.777662 5.509066 3.444705 4.857629 5.841799 6.927350 6.008524 2.172448 3.914979 5.837452 7.341599 1.095690 3.434322 2.178476 5.043201 5.732077 7.032881 7.546592 7.526992 2.483428 5.010136 6.592674 6.441647 5.121028 7.213927 8.234604 7.629361 0.000000 6.649363 4.825022 7.207204 6.502597 5.611015 4.753342 5.248697 3.445886 5.943448 4.902871 6.676461 6.360084 3.916744 2.171280 7.709796 6.112293 3.434392 1.095660 2.179983 5.436473 4.662704 7.373112 6.818493 7.172173 5.010732 2.491290 8.482019 8.165323 7.579044 6.028488 7.202057 5.775306 4.344627 0.000000 6.592245 6.525564 7.685092 6.727132 6.672748 5.510315 6.140928 3.942811 6.200951 6.158875 7.675671 6.931944 3.446003 3.444917 7.563007 7.459926 2.180987 2.182347 1.095512 5.929265 5.905944 8.110494 8.093707 8.200351 4.338662 4.344191 8.395043 8.053096 7.083399 7.235517 8.510615 7.449094 2.514529 2.516833 0.000000 0.4817458 0.3237025 0.3150207 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= 218 218 218 218 218 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 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= 10731 NPrTT= 55062 LenC2= 9943 LenP2D= 32698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.05D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.680428336340 -876.255645168700 0.424783167640 -877.026372407047 -0.770727238347 -877.162439321755 -0.136066914708 -877.171471896115 -0.009032574360 -877.173955231778 -0.002483335662 -877.174082801025 -0.000127569248 -877.174109434046 -0.000026633021 -877.174113581363 -0.000004147317 -877.174299018066 -0.000185436702 -877.174298542827 0.000000475238 -877.174299554034 -0.000001011206 -877.174299676631 -0.000000122598 -877.174299746588 -0.000000069957 -877.174299751096 -0.000000004507 -877.174299751268 -0.000000000173 -877.174299751327 -0.000000000058 -877.174299751315 0.000000000012 -877.174299751 18 8.739970135901e+02 -5.086955163119e+03 1.815326882834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03634146e-01 5.20143724e-01 1.42988269e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004220317 -0.020441853 0.029336445 -0.000346030 0.002563924 -0.036919859 -0.013989739 0.023944754 0.007346881 -0.006965760 -0.002200162 0.002764945 0.002841467 0.002798500 -0.007057185 0.006220506 -0.014935987 -0.007929170 -0.001552185 -0.002472517 -0.002741677 -0.034003769 -0.003153568 0.000283398 0.011116329 0.028075897 -0.026274917 0.006012652 -0.003375569 0.038115623 -0.009845202 -0.020194196 -0.006694176 0.019024578 -0.023626771 -0.009265909 0.006728673 -0.003278870 0.015011465 0.008098024 0.007421193 -0.013320106 -0.001909245 -0.001061487 0.012260778 -0.008626756 0.010764607 -0.002217178 0.005804486 -0.001090774 0.007926866 0.006017126 0.004253666 -0.006578050 0.012368429 0.006238093 0.002361575 0.001626841 0.002905275 0.006320924 0.002350375 0.005821065 -0.003254515 -0.001411133 -0.000009432 0.007106171 -0.000388469 0.004888322 -0.005450382 -0.000094822 -0.007072876 -0.001895274 -0.006524789 -0.004333253 0.003001756 -0.006705960 -0.001423851 -0.004998185 -0.000809725 -0.005010288 0.000332948 -0.000119952 0.004602932 -0.003909968 0.001466967 0.001552997 0.008017458 0.000338488 0.004118619 0.002607882 -0.006359929 0.003680524 -0.005093513 0.002531392 -0.005671890 -0.001475904 0.002746858 -0.000633871 0.005832464 0.002720488 0.003251051 -0.004735040 0.005860104 0.003105797 0.001183433 0.038115623 0.010650374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.192557360245 -877.192587963652 -0.000030603407 -877.192587966953 -0.000000003301 -877.192588049265 -0.000000082311 -877.192588113947 -0.000000064683 -877.192588118611 -0.000000004664 -877.192588118788 -0.000000000177 -877.192588118808 -0.000000000020 -877.192588118820 -0.000000000013 -877.192588119 9 8.729859286138e+02 -5.036559382074e+03 1.790780561715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772280 -18.771980 -18.770562 -14.077485 -14.077222 -10.063285 -10.036156 -10.033772 -9.960754 -9.939637 -9.939459 -9.938949 -9.916660 -9.916321 -9.916243 -9.915895 -9.914112 -9.904763 -9.883180 -1.011220 -0.984253 -0.981275 -0.896257 -0.872036 -0.797173 -0.757730 -0.690186 -0.686325 -0.685075 -0.657821 -0.656643 -0.611357 -0.591140 -0.562539 -0.549816 -0.545003 -0.509959 -0.488745 -0.468953 -0.456225 -0.429100 -0.426915 -0.423112 -0.407549 -0.405327 -0.402890 -0.398140 -0.397438 -0.387512 -0.384617 -0.368640 -0.364117 -0.361825 -0.360351 -0.349111 -0.345004 -0.335056 -0.328016 -0.312228 -0.309867 -0.304810 -0.300466 -0.260749 -0.258150 -0.250601 -0.249261 -0.236280 -0.231265 -0.222471 -0.098557 -0.061107 -0.050575 -0.044431 -0.009104 0.057945 0.067123 0.076192 0.081684 0.087491 0.095532 0.104983 0.115053 0.119986 0.123245 0.129199 0.135078 0.147312 0.149148 0.152084 0.154904 0.158987 0.162301 0.162891 0.171997 0.178011 0.179277 0.182631 0.185043 0.196577 0.210614 0.211707 0.222391 0.230809 0.232176 0.235874 0.246859 0.251202 0.256562 0.265940 0.267585 0.271148 0.275935 0.279861 0.290799 0.299268 0.306784 0.316633 0.328837 0.333391 0.347976 0.348556 0.352366 0.357205 0.375360 0.377682 0.384130 0.386778 0.394526 0.408016 0.411983 0.417019 0.423037 0.428150 0.442178 0.443933 0.453318 0.466726 0.472266 0.483865 0.491322 0.508184 0.526903 0.531538 0.536824 0.562849 0.575126 0.582250 0.584732 0.601024 0.613260 0.622197 0.634624 0.649620 0.669384 0.682993 0.702635 0.718565 0.727036 0.762545 0.769318 0.777977 0.795922 0.818733 0.834417 0.849159 0.882518 0.886501 0.898040 0.905800 0.916596 0.927727 0.936376 0.949301 0.965645 0.978064 0.993976 1.010185 1.040604 1.052102 1.063637 1.071477 1.076374 1.095215 1.113103 1.135538 1.139268 1.143430 1.162725 1.173268 1.201577 1.225990 1.235286 1.250073 1.309499 1.346205 1.402598 1.423840 1.454976 1.475775 1.536525 1.658638 1.736544 1.793222 22.298474 22.354963 22.483683 22.494825 22.546105 22.552442 22.556950 22.564703 22.588862 22.644633 22.679225 22.681124 22.713471 22.773210 31.472540 31.506245 41.522427 41.559865 41.584062 29.116429 29.117156 29.116311 22.044315 22.044202 15.958563 15.955756 15.955087 15.955226 15.956934 15.955088 15.956928 15.955185 15.954032 15.955667 15.956150 15.954052 15.957386 15.956950 2.260788 2.525186 2.580209 2.363135 2.161923 1.495428 1.514909 1.491379 1.542950 1.568773 1.760339 1.728483 1.704267 1.744767 1.409406 1.447592 1.458484 1.536875 1.086909 1.413330 1.191354 1.500283 1.415105 1.328223 1.559754 2.206490 1.430843 1.571813 1.559664 1.499287 1.309437 1.314650 1.310635 1.530205 1.590539 1.326310 1.556047 1.557494 1.177590 1.346240 1.370687 1.390189 1.114143 2.375403 2.143083 2.045212 2.112981 1.166215 1.405955 2.470587 2.209099 2.050415 1.450356 1.617674 2.285341 1.881638 1.500517 1.658316 1.620256 1.211702 1.376639 1.178701 1.159947 1.950559 1.228529 1.317108 1.499745 1.283940 1.466068 1.648135 1.367663 1.132371 1.251572 1.116071 1.243095 1.404678 1.749868 1.375202 1.651120 1.232558 1.455991 1.535363 1.303959 1.693429 1.593310 1.552679 1.911191 1.607945 1.547846 1.631164 1.307171 1.337671 1.440698 1.789124 1.633360 1.579436 1.687300 1.722743 1.924892 1.854600 1.759906 1.491769 1.949907 1.925324 1.540583 1.728394 1.612691 2.519433 2.205880 1.877782 2.442406 2.081557 2.110008 1.961759 2.483008 1.842018 2.138191 2.757629 2.567034 2.744998 2.487428 2.077981 2.383512 2.070428 1.945718 1.780390 1.872197 2.118056 2.333719 2.550896 2.174531 2.780520 2.104918 2.288470 2.213625 2.267197 2.530703 2.692563 2.742620 2.662514 2.490455 2.550340 2.738109 2.791801 2.647564 2.878852 2.795603 2.915278 2.732712 2.858501 2.785534 2.874876 2.897688 2.854172 2.859972 2.894025 2.862614 2.912857 3.026422 2.894662 2.807438 2.740007 2.610301 2.629029 2.710229 2.607133 2.756701 2.629724 2.765127 2.838938 2.764270 2.811308 2.748379 2.800305 2.837954 3.269558 2.955335 2.918120 3.924946 4.073712 3.252358 5.171016 5.269543 5.330852 57.404154 57.397062 57.401742 57.405009 57.397281 57.395345 57.401174 57.408489 57.402197 57.394297 57.390754 57.397734 57.399281 57.382424 80.073520 80.073109 105.844545 105.841101 105.839388 8.729859286138D+02 PT6633.700S 2017-04-21T06:59:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.194833 -0.185177 -0.218370 -0.186677 -0.169405 -0.018562 -0.387225 0.466033 0.136573 0.103058 -0.767015 0.226527 -0.416091 -0.398871 -0.621276 -0.616080 -0.240285 -0.244362 -0.247750 0.236418 0.233496 0.247805 0.258406 0.219134 0.269531 0.260567 0.261472 0.265694 0.249094 0.263077 0.248366 0.258869 0.235519 0.235231 0.237106 0.00000 -10.06329 -10.03616 -10.03377 -9.96075 -9.93964 -9.93946 -9.93895 -9.91666 -9.91632 -9.91624 -9.91589 -9.91411 -9.90476 -9.88318 -1.01122 -0.98425 -0.98128 -0.89626 -0.87204 -0.79717 -0.75773 -0.69019 -0.68632 -0.68507 -0.65782 -0.65664 -0.61136 -0.59114 -0.56254 -0.54982 -0.54500 -0.50996 -0.48875 -0.46895 -0.45622 -0.42910 -0.42691 -0.42311 -0.40755 -0.40533 -0.40289 -0.39814 -0.39744 -0.38751 -0.38462 -0.36864 -0.36412 -0.36182 -0.36035 -0.34911 -0.34500 -0.33506 -0.32802 -0.31223 -0.30987 -0.30481 -0.30047 -0.26075 -0.25815 -0.25060 -0.24926 -0.23628 -0.23127 -0.22247 -0.09856 -0.06111 -0.05058 -0.04443 -0.00910 0.05794 0.06712 0.07619 0.08168 0.08749 0.09553 0.10498 0.11505 0.11999 0.12324 0.12920 0.13508 0.14731 0.14915 0.15208 0.15490 0.15899 0.16230 0.16289 0.17200 0.17801 0.17928 0.18263 0.18504 0.19658 0.21061 0.21171 0.22239 0.23081 0.23218 0.23587 0.24686 0.25120 0.25656 0.26594 0.26759 0.27115 0.27594 0.27986 0.29080 0.29927 0.30678 0.31663 0.32884 0.33339 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85911 0.97329 0.87541 1.12939 1.09263 1.15235 0.39443 0.29406 0.31699 1.13252 0.85913 0.97218 0.87567 1.11635 1.20557 1.05429 0.39273 0.41402 0.21410 1.13253 0.85916 0.97539 0.85862 1.03694 1.06240 1.27826 0.33586 0.28511 0.41698 1.15923 0.83094 0.82655 0.71672 1.08643 1.00998 0.98540 0.29826 0.12320 0.14690 1.15922 0.83095 0.82666 0.71554 1.09103 1.02549 0.96524 0.30884 0.17570 0.09038 1.17430 0.81369 0.71825 0.66380 0.85872 0.89671 0.85604 0.02298 0.03022 -0.04102 1.17430 0.81417 0.72514 0.65583 0.89784 0.82212 0.93461 0.12801 0.07486 0.15320 1.17442 0.81382 0.75069 0.42496 0.83589 0.80411 0.92655 -0.08046 0.15190 -0.20440 1.17453 0.81384 0.78560 0.32419 0.78522 0.80927 0.88396 0.14611 0.06326 0.09887 1.17455 0.81389 0.78673 0.31157 0.77211 0.81398 0.88590 0.13560 0.09656 0.04573 1.17422 0.81435 0.72244 0.70366 0.87796 0.90872 0.92751 0.16494 0.20438 0.22449 1.17445 0.81439 0.79295 0.14870 0.81033 0.84606 0.84725 0.12076 0.08347 0.14072 1.17437 0.81398 0.75083 0.57476 0.90234 0.79203 0.92406 0.06722 0.21522 0.16317 1.17437 0.81399 0.75134 0.56126 0.89565 0.78246 0.94200 0.04724 0.20004 0.21681 1.17424 0.81434 0.73596 0.70425 0.93536 0.99129 0.76536 0.19569 0.19834 0.08377 1.17424 0.81433 0.73566 0.70838 0.94850 0.86365 0.87957 0.19435 0.13759 0.14400 1.17441 0.81411 0.75478 0.53421 0.89037 0.77911 0.93517 0.04254 0.19970 0.11240 1.17441 0.81411 0.75461 0.53722 0.89584 0.78111 0.92785 0.07199 0.22366 0.05745 1.17442 0.81415 0.75578 0.54115 0.91040 0.78230 0.90963 0.15677 0.21837 -0.02209 0.51032 0.25316 0.51180 0.25329 0.51064 0.25437 0.51041 0.25539 0.50999 0.26744 0.51520 0.22657 0.51252 0.20898 0.50807 0.23698 0.50412 0.22519 0.50878 0.24214 0.50798 0.23477 0.50863 0.24002 0.50443 0.22869 0.51558 0.25469 0.51564 0.25400 0.51547 0.25177 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.220177 -0.236550 -0.241248 -0.183596 -0.189042 0.006315 -0.380085 0.402519 0.115158 0.163377 -0.722674 0.220924 -0.377980 -0.385161 -0.598583 -0.600286 -0.236782 -0.238237 -0.240862 0.236516 0.234910 0.234985 0.234200 0.222565 0.258238 0.278499 0.254958 0.270693 0.249071 0.257252 0.251347 0.266881 0.229730 0.230358 0.232767 0.00000 3.47352692e-01 3.34061951e-01 1.05109480e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8829 0.8491 0.2672 1.2537 -104.3831 -118.4104 -110.7224 5.8227 1.4494 -1.1957 6.7889 -7.2385 0.4495 5.8227 1.4494 -1.1957 40.8665 -6.9496 37.6530 13.5691 5.5904 0.5579 3.6692 23.0534 -31.5890 9.2353 -2722.9849 -1468.6974 -1507.5504 184.0779 43.9692 50.8037 -4.5916 -10.1897 -4.6831 -776.2735 -641.0851 -504.4122 -43.1754 40.5228 -3.2647 0 -877.1925881 6.17E-9 1.336E-5 5.0473897,-5.381614,0.3342242,4.329015,1.0775899,-0.8889579 C01 [X(C14H16N2O3)] 0.3473527 0.334062 0.1051095 @ 0.000006741 -0.000006697 -0.000001150 0.000010122 -0.000006382 0.000006695 -0.000021480 0.000020421 0.000023173 0.000008994 -0.000015660 -0.000026402 -0.000018421 -0.000002549 0.000026612 0.000001261 -0.000021000 -0.000004855 0.000022506 0.000036298 0.000016634 0.000006827 -0.000000855 -0.000014504 -0.000043177 0.000024861 0.000015378 0.000020068 0.000019052 -0.000030930 -0.000012481 0.000002142 -0.000004447 0.000037980 -0.000036118 -0.000027653 -0.000000340 0.000004852 0.000015215 -0.000019657 -0.000008857 0.000000108 -0.000031842 0.000004260 0.000010607 0.000007427 -0.000016656 -0.000016012 -0.000010663 -0.000004335 0.000008441 0.000006552 0.000000948 0.000006773 0.000012916 0.000007371 0.000001763 -0.000002861 -0.000002363 -0.000001584 -0.000001800 -0.000006444 -0.000002998 -0.000000857 -0.000005912 -0.000004748 0.000002155 -0.000003858 -0.000004845 0.000000824 -0.000006374 -0.000002642 -0.000000987 -0.000001098 0.000000818 0.000002622 0.000007186 0.000000380 0.000004041 0.000001282 -0.000006433 0.000001418 -0.000006037 -0.000011838 0.000005963 0.000005940 0.000004792 0.000006857 0.000007375 -0.000005770 0.000001111 0.000009132 0.000006835 0.000001367 0.000000914 0.000005745 -0.000001794 -0.000001050 0.000006658 -0.000000011 0.000001242 0.000002683 -0.000001381 -0.000001030 0.000007499 244.1613999999999 AuxInfo=1/0/N:11,15,16,7,19,17,18,13,14,8,9,10,12,6,4,5,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s5;s13;s14;s17s18;s7;s7;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000012897 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:11,15,16,7,19,17,18,13,14,8,9,10,12,6,4,5,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s5;s13;s14;s17s18;s7;s7;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28414.inp" -scrdir="/scratch/" chk=000012897-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 000012897 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000168 0.000041 0.117694 0.029234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.462942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.6002621369 222 520 222 69 69 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 0 244.1613999999999 AuxInfo=1/0/N:11,15,16,7,19,17,18,13,14,8,9,10,12,6,4,5,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s5;s13;s14;s17s18;s7;s7;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760106 0.000000 4.655283 4.651491 0.000000 2.311732 4.103531 2.344659 0.000000 4.104356 2.324769 2.329303 2.409378 0.000000 2.457294 2.455475 4.190464 2.517699 2.517669 0.000000 2.865775 2.864733 5.593971 3.785322 3.794019 1.563231 0.000000 3.233833 3.206622 4.765184 3.311649 3.286095 1.569117 2.545554 0.000000 1.260535 3.708466 3.646168 1.409046 2.855423 1.536881 2.536640 2.519870 0.000000 3.714292 1.260248 3.639764 2.857195 1.412847 1.540314 2.544054 2.500312 2.559992 0.000000 3.282361 3.285183 5.856407 4.154818 4.174584 2.610686 1.542155 3.958187 3.093468 3.105041 0.000000 3.628523 3.633833 1.258469 1.418050 1.414423 2.939649 4.337566 3.652637 2.503353 2.504878 4.676850 0.000000 3.162324 4.595824 5.177571 3.559453 4.263017 2.607056 3.481710 1.418056 2.845412 3.749899 4.865595 4.204215 0.000000 4.617216 3.099796 5.510377 4.494692 3.763764 2.583054 3.248940 1.419711 3.834091 2.897228 4.665698 4.486354 2.443703 0.000000 2.731034 5.574836 2.796642 1.483756 3.760163 3.870363 4.984308 4.521317 2.472117 4.336386 5.217139 2.486551 4.385638 5.788646 0.000000 5.578561 2.793442 2.728377 3.745274 1.484143 3.885015 5.024381 4.489655 4.335828 2.499537 5.280972 2.457770 5.523885 4.606165 4.931325 0.000000 4.505423 5.579903 6.186981 4.838930 5.357311 3.905265 4.666323 2.456934 4.250101 4.884583 6.134667 5.344309 1.413195 2.819334 5.556209 6.454658 0.000000 5.620008 4.431921 6.467866 5.561487 4.970136 3.888658 4.494393 2.457956 4.964649 4.266139 5.976241 5.568657 2.821126 1.411531 6.716734 5.691125 2.438485 0.000000 5.582986 5.521654 6.771769 5.711100 5.660676 4.414925 5.089955 2.847302 5.139616 5.100242 6.616081 5.941349 2.452770 2.451468 6.624075 6.533022 1.412152 1.413355 0.000000 2.608839 3.912224 6.183954 4.125322 4.623657 2.160734 1.104094 2.717627 2.733253 3.476146 2.182806 4.940948 3.231106 3.572952 5.115778 5.948869 4.342794 4.600920 4.930776 0.000000 3.914145 2.610617 6.186004 4.621392 4.136547 2.163544 1.103782 2.710373 3.471631 2.742289 2.182068 4.945521 3.827022 2.898477 5.921434 5.164269 4.792525 4.089695 4.909380 1.786172 0.000000 2.722730 3.999513 5.598987 3.757903 4.316664 2.894432 2.200315 4.320959 2.785375 3.526397 1.104414 4.492241 5.004943 5.274680 4.572090 5.517622 6.355977 6.568645 7.040307 2.539784 3.108221 0.000000 4.000509 2.729045 5.603262 4.302413 3.787913 2.897999 2.200977 4.317288 3.519521 2.801224 1.104540 4.499325 5.412686 4.840428 5.466686 4.655544 6.674365 6.218946 7.025695 3.109346 2.539142 1.800310 0.000000 4.060744 4.067888 6.960262 5.216428 5.238076 3.554236 2.180046 4.725250 4.079714 4.093210 1.104713 5.780806 5.579427 5.311563 6.209717 6.282026 6.759558 6.539011 7.185690 2.514529 2.514961 1.780384 1.781005 0.000000 2.443842 5.117563 5.063881 3.176208 4.496436 2.821226 3.648412 2.187464 2.467032 4.116693 4.834181 4.133775 1.094495 3.442454 3.702406 5.869858 2.167429 3.915152 3.435970 3.244771 4.259747 4.733920 5.486010 5.561593 0.000000 5.106960 2.362844 5.633864 4.833398 3.593347 2.770995 3.241812 2.183204 4.214893 2.596517 4.465337 4.611891 3.439158 1.095236 6.242563 4.204871 3.914498 2.172234 3.439680 3.833733 2.651415 5.224402 4.424099 5.073002 4.354280 0.000000 2.713160 5.950249 3.526469 2.128615 4.332049 4.256676 5.093948 5.148565 2.777972 4.775510 5.035983 3.181541 5.072796 6.462537 1.102126 5.504735 6.321424 7.480072 7.426335 5.184787 6.117613 4.209265 5.325562 5.949929 4.303541 6.849183 0.000000 3.805410 5.994930 2.273062 2.100639 3.902962 4.611371 5.849187 5.195517 3.372410 4.784379 6.053937 2.497154 5.104486 6.342271 1.098517 4.810873 6.171194 7.226635 7.157497 6.087834 6.719342 5.448606 6.153115 7.088213 4.526769 6.746729 1.808171 0.000000 2.699208 6.127047 3.582993 2.124205 4.446043 4.133878 5.220749 4.467463 2.735205 4.871802 5.668573 3.240553 3.988172 5.785231 1.101772 5.684102 5.020401 6.536900 6.218573 5.142577 6.150806 5.047599 6.080454 6.597877 3.154584 6.411115 1.787066 1.807850 0.000000 6.086863 3.606499 2.669169 4.094638 2.124387 4.463218 5.759440 4.751418 4.840126 3.234953 6.197562 2.733533 5.627085 4.778817 5.148425 1.101323 6.384469 5.653456 6.401123 6.599722 5.880086 6.408769 5.660481 7.216962 6.019995 4.504040 5.879602 4.872951 5.797244 0.000000 5.952893 3.490576 2.733579 4.037592 2.133421 4.553592 5.594851 5.377370 4.775864 3.209000 5.571762 2.746791 6.369909 5.623151 5.038896 1.101928 7.389084 6.757430 7.565286 6.538583 5.835604 5.679750 4.848928 6.565654 6.582899 5.208446 5.466454 4.798396 5.933038 1.788849 0.000000 6.041436 2.275174 3.803433 4.499541 2.093678 4.027297 4.936049 4.584102 4.811092 2.509540 5.199180 3.360830 5.789069 4.420460 5.807548 1.098909 6.655348 5.509287 6.542084 5.938291 4.851343 5.640114 4.472834 6.094870 6.276234 3.782614 6.333264 5.804513 6.519998 1.811768 1.804376 0.000000 4.909817 6.615310 6.754997 5.376250 6.214437 4.777662 5.509066 3.444705 4.857629 5.841799 6.927350 6.008524 2.172448 3.914979 5.837451 7.341599 1.095690 3.434323 2.178476 5.043201 5.732076 7.032881 7.546592 7.526992 2.483427 5.010136 6.592673 6.441647 5.121027 7.213927 8.234604 7.629361 0.000000 6.649363 4.825022 7.207204 6.502597 5.611015 4.753342 5.248697 3.445886 5.943448 4.902871 6.676462 6.360083 3.916744 2.171280 7.709795 6.112293 3.434392 1.095660 2.179983 5.436473 4.662703 7.373112 6.818493 7.172174 5.010732 2.491289 8.482018 8.165323 7.579043 6.028488 7.202057 5.775306 4.344627 0.000000 6.592245 6.525564 7.685092 6.727132 6.672748 5.510314 6.140928 3.942811 6.200951 6.158875 7.675671 6.931944 3.446003 3.444917 7.563007 7.459926 2.180986 2.182346 1.095512 5.929265 5.905944 8.110494 8.093707 8.200351 4.338662 4.344190 8.395042 8.053096 7.083399 7.235517 8.510615 7.449094 2.514530 2.516832 0.000000 C14H16N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:11,15,16,7,19,17,18,13,14,8,9,10,12,6,4,5,1,2,3/E:(2,3)(6,7)(8,9)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:35O1O1O1NNCCC3C3C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s5;s13;s14;s17s18;s7;s7;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4817458 0.3237025 0.3150207 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= 10731 NPrTT= 55062 LenC2= 9943 LenP2D= 32698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.05D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.698783534184 -876.120391913042 0.578391621142 -876.853495283740 -0.733103370698 -877.188616022182 -0.335120738442 -877.189788967912 -0.001172945729 -877.192169255271 -0.002380287360 -877.192275825146 -0.000106569875 -877.192367631611 -0.000091806465 -877.192378255959 -0.000010624348 -877.192509440780 -0.000131184820 -877.192506778638 0.000002662142 -877.192510618273 -0.000003839635 -877.192510561395 0.000000056878 -877.192510651535 -0.000000090140 -877.192510660816 -0.000000009281 -877.192510660989 -0.000000000172 -877.192510661029 -0.000000000040 -877.192510661055 -0.000000000027 -877.192510661 18 8.729863034246e+02 -5.036560115441e+03 1.790781039219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922904. 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= 24753 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= 1.06D-14 1.00D-09 XBig12= 3.27D+02 8.59D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.41D+02 2.55D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.19D-01 5.63D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.09D-04 1.67D-03. 77 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 5.86D-08 1.99D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 5.74D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.33D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 510 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.924 -1.810 171.020 -3.610 1.383 147.792 308.551 -13.873 362.200 12.204 5.979 279.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2976.300S 2017-04-21T07:12:47.000+02:00 -18.77227 -18.77198 -18.77056 -14.07748 -14.07721 -10.06328 -10.03615 -10.03376 -9.96075 -9.93963 -9.93945 -9.93895 -9.91666 -9.91631 -9.91624 -9.91589 -9.91410 -9.90476 -9.88318 -1.01122 -0.98425 -0.98127 -0.89625 -0.87203 -0.79717 -0.75772 -0.69018 -0.68632 -0.68507 -0.65782 -0.65664 -0.61135 -0.59114 -0.56253 -0.54981 -0.54500 -0.50996 -0.48874 -0.46895 -0.45622 -0.42910 -0.42691 -0.42311 -0.40754 -0.40532 -0.40289 -0.39814 -0.39743 -0.38751 -0.38461 -0.36864 -0.36412 -0.36182 -0.36035 -0.34911 -0.34500 -0.33505 -0.32801 -0.31223 -0.30987 -0.30481 -0.30047 -0.26074 -0.25814 -0.25059 -0.24926 -0.23628 -0.23127 -0.22247 -0.09855 -0.06111 -0.05057 -0.04443 -0.00909 0.05796 0.06713 0.07620 0.08169 0.08752 0.09556 0.10497 0.11506 0.12000 0.12326 0.12922 0.13509 0.14732 0.14919 0.15211 0.15494 0.15901 0.16231 0.16292 0.17201 0.17801 0.17930 0.18265 0.18504 0.19658 0.21061 0.21171 0.22241 0.23082 0.23221 0.23589 0.24690 0.25123 0.25660 0.26597 0.26760 0.27116 0.27594 0.27987 0.29081 0.29927 0.30676 0.31666 0.32887 0.33341 0.34799 0.34856 0.35237 0.35725 0.37533 0.37769 0.38425 0.38679 0.39451 0.40803 0.41202 0.41706 0.42307 0.42814 0.44223 0.44396 0.45333 0.46673 0.47229 0.48386 0.49131 0.50828 0.52689 0.53153 0.53687 0.56284 0.57522 0.58228 0.58475 0.60102 0.61325 0.62220 0.63462 0.64962 0.66938 0.68298 0.70267 0.71858 0.72701 0.76254 0.76934 0.77799 0.79591 0.81875 0.83442 0.84917 0.88253 0.88652 0.89804 0.90582 0.91664 0.92773 0.93639 0.94931 0.96566 0.97808 0.99403 1.01019 1.04062 1.05213 1.06365 1.07151 1.07638 1.09523 1.11310 1.13554 1.13933 1.14344 1.16274 1.17328 1.20158 1.22605 1.23531 1.25008 1.30953 1.34626 1.40264 1.42385 1.45504 1.47577 1.53651 1.65866 1.73657 1.79324 22.29848 22.35496 22.48369 22.49483 22.54611 22.55244 22.55695 22.56471 22.58887 22.64464 22.67923 22.68113 22.71348 22.77322 31.47255 31.50625 41.52243 41.55987 41.58407 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.220222 -0.236707 -0.241239 -0.183754 -0.189316 0.006181 -0.380005 0.402703 0.115384 0.163829 -0.722730 0.221023 -0.378025 -0.385317 -0.598492 -0.600215 -0.236790 -0.238196 -0.240905 0.236464 0.234895 0.234966 0.234189 0.222557 0.258264 0.278554 0.254924 0.270672 0.249046 0.257259 0.251322 0.266826 0.229738 0.230334 0.232782 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 17 18 19 O O O N N C C C C C C C C C C C C C C -0.220222 -0.236707 -0.241239 -0.183754 -0.189316 0.006181 0.091354 0.402703 0.115384 0.163829 -0.031018 0.221023 -0.119762 -0.106763 0.176151 0.175191 -0.007052 -0.007863 -0.008123 0.00000 3.17893041e-01 8.28082553e-02 -3.67546297e-01 1.82923734e+02 -1.80975285e+00 1.71020267e+02 -3.60950101e+00 1.38256794e+00 1.47792408e+02 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